diff --git a/.github/workflows/python-testsuite.yml b/.github/workflows/python-testsuite.yml index 742df2820..5742c3b95 100644 --- a/.github/workflows/python-testsuite.yml +++ b/.github/workflows/python-testsuite.yml @@ -51,6 +51,7 @@ jobs: run: | sudo apt-get update sudo apt-get install git gfortran libblas-dev liblapack-dev + pip install mir-flare git clone https://github.com/SSCHAcode/CellConstructor.git pip install meson meson-python ninja cd CellConstructor diff --git a/.gitignore b/.gitignore index 511c17aee..571ec6b8a 100644 --- a/.gitignore +++ b/.gitignore @@ -65,6 +65,7 @@ frequencies*.* timer.json minim.dat otf_run* +nohup.out disp_* _data_tmp_ diff --git a/Examples/sscha_and_aiida/README.md b/Examples/sscha_and_aiida/README.md index 4bbe9bed8..7ffff922b 100644 --- a/Examples/sscha_and_aiida/README.md +++ b/Examples/sscha_and_aiida/README.md @@ -1,20 +1,31 @@ # Instructions -We provide here the script `run_aiida_sscha.py`, which performs a thermal expansion calculation using SSCHA and aiida-quantumespresso. +We provide here some scripts to run SSCHA using AiiDA, FLARE machine-learning potential, and a combination of the two as on-the-fly active learning. -It is preferable to execute the example that you already have some experience with both the SSCHA and AiiDA-QuantumEspresso codes. Nevertheless, you can try following the instructions and to run the example. +* `run_aiida_sscha.py`, which performs a thermal expansion calculation using SSCHA and aiida-quantumespresso. +* `run_flare_sscha.py`, which performs a thermal expansion calculation using SSCHA and FLARE machine-learning interatomic potential. +* `run_aiida_flare_sscha.py`, which performs an on-the-fly active learning SSCHA calculation using aiida-quantumespresso for DFT and FLARE as the ML potential. + +It is preferable to execute the example that you already have some experience with both the SSCHA and AiiDA-QuantumESPRESSO codes. Nevertheless, you can try following the instructions and to run the example. ## Installation -We recommend to install all the packages via `mamba` (which is based on top of `conda`). After having installed `mamba`, you can simply run the following: +We recommend to install all the packages via `mamba` (which is based on `conda`). After having installed `mamba`, you can simply run the following: ```console -> mamba create -n aiida-sscha -c conda-forge python gfortran libblas lapack openmpi julia openmpi-mpicc pip numpy scipy spglib aiida-core -> pip install ase quippy-ase cellconstructor python-sscha aiida-quantumespresso aiida-pseudo -> mamba activate aiida-sscha +> mamba create -n sscha-aiida -c conda-forge python gfortran "blas=*=openblas" openblas lapack julia pip numpy scipy spglib pkg-config aiida-core +> pip install ase cellconstructor python-sscha aiida-quantumespresso aiida-pseudo +> mamba activate sscha-aiida ``` +Then, you should configure an AiiDA profile and the pw.x code in order to use the example script (see also Prerequisites section). -Then, you should configure an AiiDA profile in order to use the example script (see also Prerequisites section). +For on-the-fly active learning you also need the FLARE package: + +```console +> git clone --depth 1 https://github.com/mir-group/flare.git +> cd flare +> pip install . +``` ## Prerequisites @@ -23,6 +34,7 @@ You need to have installed in the same environment: - `cellconstructor` - `aiida-core` - `aiida-quantumespresso` +- (optional, for active learning) `mir-flare` For the AiiDA part, it is essential the dameon is running and you have: 1. Configured a computer where to run the code (e.g. on your own laptop; see `aiida-core` docs for further details) @@ -33,6 +45,8 @@ Please refer to the aiida-core and aiida-quantumespresso for further installatio ## How-to run +### SSCHA with the aiida-quantumespresso interface + Open the `run_aiida_sscha.py` and change the data according to your needs and local installation. Then simply ```console @@ -45,4 +59,20 @@ Usually an actual production run would take a while. We suggest to use instead > nohup python run_aiida_sscha.py > run_aiida_sscha.log & ``` +or a submit script at glance. + +### On-the-fly active learning SSCHA with aiida-quantumespresso and FLARE interface + +Open the `run_aiida_flare_sscha.py` and change the data according to your needs and local installation. Then simply + +```console +> python run_aiida_flare_sscha.py > run_aiida_sscha.log +``` + +Usually an actual production run would take a while. We suggest to use instead + +```console +> nohup python run_aiida_sscha.py > run_aiida_sscha.log & +``` + or a submit script at glance. \ No newline at end of file diff --git a/Examples/sscha_and_aiida/Si-dynamical-matrix1 b/Examples/sscha_and_aiida/Si-dynamical-matrix1 new file mode 100644 index 000000000..0c25b7390 --- /dev/null +++ b/Examples/sscha_and_aiida/Si-dynamical-matrix1 @@ -0,0 +1,56 @@ +Dynamical matrix file +File generated with the CellConstructor by Lorenzo Monacelli +1 2 0 1.8897259890000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 +Basis vectors + 2.7154799999999999 2.7154799999999999 0.0000000000000000 + 2.7154799999999999 0.0000000000000000 2.7154799999999999 + 0.0000000000000000 2.7154799999999999 2.7154799999999999 + 1 'Si ' 25597.9124185021937592 + 1 1 -0.0000000000000004 0.0000000000000004 0.0000000000000004 + 2 1 1.3577400000000002 1.3577400000000006 1.3577400000000004 + + Dynamical Matrix in cartesian axes + + q = ( 0.000000000000 0.000000000000 0.000000000000 ) + + 1 1 + 0.2590944141379855 0.0000000000000000 0.0000000000000001 0.0000000000000000 -0.0000000000000000 0.0000000000000000 + 0.0000000000000001 0.0000000000000000 0.2590944141379854 0.0000000000000000 -0.0000000000000002 0.0000000000000000 + -0.0000000000000000 0.0000000000000000 -0.0000000000000002 0.0000000000000000 0.2590944141379854 0.0000000000000000 + 1 2 + -0.2590944141379856 0.0000000000000000 -0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 + -0.0000000000000001 0.0000000000000000 -0.2590944141379856 0.0000000000000000 0.0000000000000002 0.0000000000000000 + 0.0000000000000001 0.0000000000000000 0.0000000000000002 0.0000000000000000 -0.2590944141379856 0.0000000000000000 + 2 1 + -0.2590944141379856 0.0000000000000000 -0.0000000000000001 0.0000000000000000 0.0000000000000001 0.0000000000000000 + -0.0000000000000000 0.0000000000000000 -0.2590944141379856 0.0000000000000000 0.0000000000000002 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0.000000 ) + freq ( 3) = 0.00000026 [THz] = 0.00000855 [cm-1] +( -0.106088 0.000000 -0.636928 0.000000 0.288216 0.000000 ) +( -0.106088 0.000000 -0.636928 0.000000 0.288216 0.000000 ) + freq ( 4) = 14.80188490 [THz] = 493.73766382 [cm-1] +( -0.042416 0.000000 -0.451763 0.000000 -0.542320 0.000000 ) +( 0.042416 0.000000 0.451763 0.000000 0.542320 0.000000 ) + freq ( 5) = 14.80188490 [THz] = 493.73766382 [cm-1] +( -0.515182 0.000000 0.391193 0.000000 -0.285579 0.000000 ) +( 0.515182 0.000000 -0.391193 0.000000 0.285579 0.000000 ) + freq ( 6) = 14.80188490 [THz] = 493.73766382 [cm-1] +( -0.482481 0.000000 -0.377992 0.000000 0.352610 0.000000 ) +( 0.482481 0.000000 0.377992 0.000000 -0.352610 0.000000 ) +*************************************************************************** diff --git a/Examples/sscha_and_aiida/Si-dynamical-matrix2 b/Examples/sscha_and_aiida/Si-dynamical-matrix2 new file mode 100644 index 000000000..9a7d901e1 --- /dev/null +++ b/Examples/sscha_and_aiida/Si-dynamical-matrix2 @@ -0,0 +1,98 @@ +Dynamical matrix file +File generated with the CellConstructor by Lorenzo Monacelli +1 2 0 1.8897259890000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 +Basis vectors + 2.7154799999999999 2.7154799999999999 0.0000000000000000 + 2.7154799999999999 0.0000000000000000 2.7154799999999999 + 0.0000000000000000 2.7154799999999999 2.7154799999999999 + 1 'Si ' 25597.9124185021937592 + 1 1 -0.0000000000000004 0.0000000000000004 0.0000000000000004 + 2 1 1.3577400000000002 1.3577400000000006 1.3577400000000004 + + Dynamical Matrix in cartesian axes + + q = ( -0.184129509332 0.000000000000 0.000000000000 ) + + 1 1 + 0.3548752551952572 0.0000000000000000 0.0000000000000000 0.0000000000000000 -0.0000000000000000 -0.0000000000000000 + 0.0000000000000000 -0.0000000000000000 0.2477607075541515 0.0000000000000000 0.0000000000000001 -0.0000000000000000 + -0.0000000000000000 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-0.000000 0.000000 ) + freq ( 4) = 12.24928837 [THz] = 408.59222083 [cm-1] +( 0.989421 0.000000 -0.000000 -0.000000 -0.000000 0.000000 ) +( -0.145074 0.000000 -0.000000 -0.000000 0.000000 0.000000 ) + freq ( 5) = 13.77242792 [THz] = 459.39867995 [cm-1] +( 0.000000 -0.000000 0.411585 -0.000000 -0.574977 0.000000 ) +( 0.000000 -0.000000 0.574977 -0.000000 -0.411585 0.000000 ) + freq ( 6) = 13.77242792 [THz] = 459.39867995 [cm-1] +( 0.000000 -0.000000 0.574977 -0.000000 0.411585 -0.000000 ) +( 0.000000 0.000000 -0.411585 0.000000 -0.574977 0.000000 ) +*************************************************************************** diff --git a/Examples/sscha_and_aiida/Si-dynamical-matrix3 b/Examples/sscha_and_aiida/Si-dynamical-matrix3 new file mode 100644 index 000000000..b34292995 --- /dev/null +++ b/Examples/sscha_and_aiida/Si-dynamical-matrix3 @@ -0,0 +1,119 @@ +Dynamical matrix file +File generated with the CellConstructor by Lorenzo Monacelli +1 2 0 1.8897259890000000 0.0000000000000000 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-0.480150 -0.000000 -0.517730 -0.000000 ) + freq ( 2) = 2.86950234 [THz] = 95.71628150 [cm-1] +( -0.576126 0.000000 0.320608 -0.000000 -0.255518 -0.000000 ) +( -0.576126 -0.000000 0.320608 0.000000 -0.255518 -0.000000 ) + freq ( 3) = 10.76603767 [THz] = 359.11631010 [cm-1] +( -0.408248 0.000000 -0.408248 0.000000 0.408248 0.000000 ) +( 0.408248 0.000000 0.408248 0.000000 -0.408248 -0.000000 ) + freq ( 4) = 12.17758744 [THz] = 406.20053535 [cm-1] +( -0.408248 -0.000000 -0.408248 -0.000000 0.408248 -0.000000 ) +( -0.408248 -0.000000 -0.408248 -0.000000 0.408248 0.000000 ) + freq ( 5) = 14.43507317 [THz] = 481.50214305 [cm-1] +( -0.118390 -0.000000 -0.430180 -0.000000 -0.548570 -0.000000 ) +( 0.118390 0.000000 0.430180 0.000000 0.548570 0.000000 ) + freq ( 6) = 14.43507317 [THz] = 481.50214305 [cm-1] +( -0.565082 0.000000 0.385069 0.000000 -0.180012 0.000000 ) +( 0.565082 0.000000 -0.385069 -0.000000 0.180012 -0.000000 ) +*************************************************************************** diff --git a/Examples/sscha_and_aiida/Si.pwi b/Examples/sscha_and_aiida/Si.pwi new file mode 100644 index 000000000..400f106e2 --- /dev/null +++ b/Examples/sscha_and_aiida/Si.pwi @@ -0,0 +1,38 @@ +&CONTROL + calculation = 'scf' + etot_conv_thr = 2.0000000000d-05 + forc_conv_thr = 1.0000000000d-04 + outdir = './out/' + prefix = 'aiida' + pseudo_dir = './pseudo/' + tprnfor = .true. + tstress = .true. + verbosity = 'high' +/ +&SYSTEM + degauss = 1.4699723600d-02 + ecutrho = 2.4000000000d+02 + ecutwfc = 3.0000000000d+01 + ibrav = 0 + nat = 2 + nosym = .false. + ntyp = 1 + occupations = 'smearing' + smearing = 'cold' +/ +&ELECTRONS + conv_thr = 4.0000000000d-10 + electron_maxstep = 80 + mixing_beta = 4.0000000000d-01 +/ +ATOMIC_SPECIES +Si 28.0855 Si.pbesol-n-rrkjus_psl.1.0.0.UPF +ATOMIC_POSITIONS crystal +Si 0.0000000000 0.0000000000 0.0000000000 +Si 0.2500000000 0.2500000000 0.2500000000 +K_POINTS automatic +11 11 11 0 0 0 +CELL_PARAMETERS angstrom + 2.7154800000 2.7154800000 0.0000000000 + 2.7154800000 0.0000000000 2.7154800000 + 0.0000000000 2.7154800000 2.7154800000 diff --git a/Examples/sscha_and_aiida/clean_runs.sh b/Examples/sscha_and_aiida/clean_runs.sh new file mode 100755 index 000000000..2f8cbe74b --- /dev/null +++ b/Examples/sscha_and_aiida/clean_runs.sh @@ -0,0 +1,14 @@ +#!/bin/bash + +rm dyn_* +rm -r ensemble*_* +rm -r disp_* +rm minim_* +rm nohup.out +rm *.log +rm -r thermal* +rm *.dat +rm *.pdf +rm otf_run* +rm input_tmp.in +rm log* diff --git a/Examples/sscha_and_aiida/dataset-sscha.xyz b/Examples/sscha_and_aiida/dataset-sscha.xyz new file mode 100644 index 000000000..addd9b53a --- /dev/null +++ b/Examples/sscha_and_aiida/dataset-sscha.xyz @@ -0,0 +1,1638 @@ +16 +Lattice="5.43096 5.43096 0.0 5.43096 0.0 5.43096 0.0 5.43096 5.43096" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2462.4769424614865 stress="-0.014820901214644265 -0.01557470866708033 -0.005781638889147252 -0.01557470866708033 -0.0047973738599006496 0.0135979151894983 -0.005781638889147252 0.0135979151894983 -0.004756056764456529" free_energy=-2462.4769424614865 pbc="T T T" +Si 0.09972678 -0.02068351 -0.04557743 28.08550000 -0.33648618 -0.49672247 0.96134754 +Si 1.43339991 1.18521479 1.59897180 28.08550000 -1.42965058 1.61206289 -1.96754978 +Si -0.10758289 2.76321767 2.75046847 28.08550000 1.88071977 -0.53454057 -0.48149948 +Si 1.50678482 3.92813582 4.04282464 28.08550000 -1.14124917 1.83131371 -0.45745170 +Si 2.86837446 -0.03325038 2.73159308 28.08550000 0.89224297 -0.71371354 1.47523058 +Si 4.24337347 1.57638970 4.11219467 28.08550000 -1.58451635 -2.20272215 1.37846377 +Si 2.63904836 2.78791788 5.71902841 28.08550000 1.41272783 0.60749510 -3.75212211 +Si 4.18050070 4.00837220 6.58843482 28.08550000 0.21762562 1.08964687 2.86787167 +Si 2.60953181 2.63158105 -0.04900964 28.08550000 -0.53567082 1.33829851 1.47327526 +Si 4.05408195 4.03322869 1.70005328 28.08550000 0.45992561 -0.40197835 -2.29028672 +Si 2.52630759 5.68412200 2.48616260 28.08550000 2.19139644 -2.76047541 2.98546776 +Si 4.00814780 6.85641882 4.01827420 28.08550000 -1.56978572 0.21876591 -0.68009431 +Si 5.66541808 2.32193637 2.62361829 28.08550000 -0.95835041 3.84808674 1.16447189 +Si 6.61727572 4.16460070 4.03215422 28.08550000 1.01294881 -0.73419341 0.08929775 +Si 5.20295363 5.67302025 5.52688110 28.08550000 -0.53908756 -2.21700591 -2.89808419 +Si 6.76225781 6.74937796 6.47352748 28.08550000 0.02720998 -0.48431792 0.13166208 +16 +Lattice="5.43096 5.43096 0.0 5.43096 0.0 5.43096 0.0 5.43096 5.43096" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2461.922420317944 stress="-0.021717183523106236 0.007882383653061643 -0.02436882289294223 0.007882383653061643 -0.013498754160432412 0.00536112267329376 -0.02436882289294223 0.00536112267329376 -0.019646737962517532" free_energy=-2461.922420317944 pbc="T T T" +Si -0.12998041 0.27726547 0.24962234 28.08550000 -0.58803674 -2.64511232 -2.19633836 +Si 1.25986391 1.26970733 1.55388541 28.08550000 2.91875714 1.38579167 -1.43786937 +Si 0.04046622 2.68572250 2.72521375 28.08550000 -0.43669081 -0.99657937 -0.84595232 +Si 1.22196100 3.84249852 4.03640899 28.08550000 0.92672404 4.92823313 1.57268876 +Si 2.74799632 -0.18268193 2.46045432 28.08550000 0.02177236 1.47943973 1.05557410 +Si 3.95619787 1.07580238 4.03791389 28.08550000 -0.14447543 2.58361282 -0.19411469 +Si 2.77196306 3.12686265 5.33340682 28.08550000 0.59916447 -3.89547242 0.94533625 +Si 4.23345855 3.99565458 6.88123975 28.08550000 -0.31525272 0.06025869 -1.84102296 +Si 2.83617218 2.74656735 -0.10885403 28.08550000 -2.13579557 1.06574564 1.67394985 +Si 4.06838956 4.11935734 1.37214169 28.08550000 -1.12290229 0.70797021 0.17314554 +Si 2.85884186 5.51297850 3.02038904 28.08550000 -1.85562889 -0.97677262 -2.11002823 +Si 4.23635814 6.96320679 4.14601799 28.08550000 -0.73707741 -1.26382728 0.07930002 +Si 5.20128801 2.71530559 2.66809878 28.08550000 2.23901713 -1.44006277 0.85994221 +Si 6.94889812 4.12581142 3.88493816 28.08550000 -2.76276755 -1.80662135 1.53799198 +Si 5.22012900 5.36714542 5.36125051 28.08550000 3.31573932 -0.07829806 0.08235937 +Si 6.83759662 6.66839610 6.68747261 28.08550000 0.07745320 0.89169430 0.64503758 +16 +Lattice="5.43096 5.43096 0.0 5.43096 0.0 5.43096 0.0 5.43096 5.43096" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2463.357141462776 stress="-0.012632013313782421 -0.0014800701745760474 -0.000781352182732144 -0.0014800701745760474 -0.020262821763473198 0.020178351257231882 -0.000781352182732144 0.020178351257231882 -0.02263901383034839" free_energy=-2463.357141462776 pbc="T T T" +Si 0.15000253 0.21386150 0.13826607 28.08550000 -1.00443794 -2.61143602 -1.50176025 +Si 1.41142920 1.28958389 1.56923231 28.08550000 0.05676610 2.83817054 -1.12290075 +Si -0.12683562 2.64926404 2.75433155 28.08550000 1.19300779 0.73856043 -0.30931733 +Si 1.35280360 4.02499182 3.98369427 28.08550000 -1.06174192 -0.62650867 2.40797717 +Si 2.77683619 -0.10929058 2.51427728 28.08550000 -0.57990202 1.08474969 4.46136348 +Si 4.11725801 1.30354360 4.19326665 28.08550000 0.07800598 0.90633930 -1.60244902 +Si 2.77197745 2.75160142 5.51353159 28.08550000 -0.39756993 -0.12098866 -1.21987890 +Si 4.16887593 4.24758168 6.75453809 28.08550000 -1.43054815 -5.48656642 1.74741193 +Si 2.62927672 2.61990888 -0.13401943 28.08550000 0.76408762 0.63854092 0.97888401 +Si 4.09029590 4.14263991 1.25638144 28.08550000 -0.43651212 -0.60290774 0.55123320 +Si 2.54030893 5.38903513 2.77906741 28.08550000 2.23884435 1.12048083 -2.06638324 +Si 4.27242359 6.61056985 4.13808658 28.08550000 -5.25093022 2.96142434 -3.48324900 +Si 5.62344235 2.77630895 2.68160179 28.08550000 -3.13399678 -0.87517908 -0.63382037 +Si 6.66070402 4.16364838 4.03034521 28.08550000 1.77961114 0.12655741 0.79416696 +Si 5.21076470 5.45940006 5.50307077 28.08550000 5.40793798 -0.52942047 -0.61947002 +Si 6.66003648 6.77695147 6.63392841 28.08550000 1.77737788 0.43818359 1.61819188 +16 +Lattice="5.43096 5.43096 0.0 5.43096 0.0 5.43096 0.0 5.43096 5.43096" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2464.228303563621 stress="-0.011500843056290054 0.019807415555911333 0.00814038596016826 0.019807415555911333 -0.012316167073054033 -0.010755299022942817 0.00814038596016826 -0.010755299022942817 -0.006005669362222039" free_energy=-2464.228303563621 pbc="T T T" +Si 0.31029685 0.00472207 0.06895048 28.08550000 -2.38107880 0.60784992 -0.14964283 +Si 1.24789634 1.48670075 1.47917265 28.08550000 0.61956875 0.89181437 -0.40807623 +Si -0.20405999 2.80281396 2.70616937 28.08550000 0.35644951 0.70679059 0.59463599 +Si 1.36779219 3.99401564 4.19540059 28.08550000 0.44364179 -0.99528147 -1.72780007 +Si 2.60835553 0.16836400 2.69870159 28.08550000 1.70390166 -1.08833278 0.41731112 +Si 4.03625013 1.21569885 4.27407948 28.08550000 0.70070710 1.28854870 -0.72546528 +Si 2.59243742 2.68537281 5.68141251 28.08550000 1.41884500 -0.34717117 -1.29989857 +Si 4.16139570 4.27195771 6.53923588 28.08550000 -2.37653849 -1.21966421 2.69211492 +Si 2.63854417 2.59309529 -0.12946238 28.08550000 -0.54100406 2.20430492 1.82503507 +Si 4.07800990 4.22184693 1.18371556 28.08550000 0.77126897 -2.36587921 0.01700116 +Si 2.77296415 5.28200110 2.72741722 28.08550000 -0.24401877 0.44358959 0.81877653 +Si 4.10055072 6.74040386 4.22899537 28.08550000 -1.80209775 1.14627593 -3.57712641 +Si 5.67625811 2.58635515 2.51108132 28.08550000 -3.60374761 2.73116072 2.70710779 +Si 6.74630183 4.18630523 4.09126623 28.08550000 1.52525370 -2.52524467 -2.46824074 +Si 5.47578867 5.50581721 5.26561825 28.08550000 0.83202491 -0.69795808 0.95571323 +Si 6.70081828 6.56412945 6.78784590 28.08550000 2.57682383 -0.78080288 0.32855433 +16 +Lattice="5.43096 5.43096 0.0 5.43096 0.0 5.43096 0.0 5.43096 5.43096" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2465.4392891762413 stress="-0.00872708871547477 0.01877357001213179 0.002921577726737582 0.01877357001213179 -0.01040639910585913 0.007378315088643371 0.002921577726737582 0.007378315088643371 -0.0037984183078294707" free_energy=-2465.4392891762413 pbc="T T T" +Si 0.01109723 0.05331162 -0.30805493 28.08550000 -0.04119113 -0.85191599 2.92302749 +Si 1.35288393 1.40202392 1.26507280 28.08550000 -0.50257121 -0.69757576 -0.63377975 +Si 0.10441297 2.68617608 2.81684596 28.08550000 0.72942067 -0.79872270 -0.95828921 +Si 1.38083001 3.95928750 4.11758296 28.08550000 1.74781302 1.52316520 -0.21222117 +Si 2.71573018 0.09571817 2.64455118 28.08550000 -0.30191795 -0.81187672 0.23402798 +Si 3.94508287 1.40206995 4.12009270 28.08550000 0.09425613 -0.13187496 -0.95854170 +Si 2.79538518 2.76095563 5.50206754 28.08550000 -0.68307602 -0.00346945 1.86466554 +Si 4.28878509 4.06606145 7.00006336 28.08550000 -2.49562607 0.02595940 -0.61967313 +Si 2.51167709 2.67589694 -0.26718413 28.08550000 0.20652077 2.03077629 1.84385735 +Si 4.16937067 3.96955271 1.47750425 28.08550000 -1.22917550 1.30283323 -3.53240644 +Si 2.89326855 5.37842774 2.74523127 28.08550000 -0.70178851 0.30872958 0.91534768 +Si 4.14509763 7.00372473 4.17449134 28.08550000 -0.66068043 -2.37463459 -0.45883469 +Si 5.31308932 2.51804420 2.60926715 28.08550000 1.39052482 0.38865515 1.88564163 +Si 6.64436822 4.18943451 3.95024094 28.08550000 -0.66130084 -0.19983308 -0.02463682 +Si 5.25796655 5.48913687 5.58486009 28.08550000 1.66182376 0.07514049 -1.64145728 +Si 6.78055451 6.65977798 6.87696750 28.08550000 1.44696824 0.21464392 -0.62672721 +16 +Lattice="5.43096 5.43096 0.0 5.43096 0.0 5.43096 0.0 5.43096 5.43096" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2460.551010810532 stress="-0.03343012100267611 0.007133166989008258 0.058551833190377864 0.007133166989008258 -0.015116547986488862 -0.010076780499982703 0.058551833190377864 -0.010076780499982703 -0.029238731209289225" free_energy=-2460.551010810532 pbc="T T T" +Si 0.12998041 -0.27726547 -0.24962234 28.08550000 -5.88010898 5.26277067 5.05002371 +Si 1.45561609 1.44577267 1.16159459 28.08550000 -4.49475491 -4.45721989 4.66046971 +Si -0.04046622 2.74523750 2.70574625 28.08550000 -0.25481175 -0.14411367 -0.25971021 +Si 1.49351900 4.30394148 4.11003101 28.08550000 4.47487437 -5.91326104 -3.95136718 +Si 2.68296368 0.18268193 2.97050568 28.08550000 -0.08124017 -0.83902962 -1.57457389 +Si 4.19024213 1.63967762 4.10852611 28.08550000 0.60366056 -2.98081252 -0.19174464 +Si 2.65899694 2.30409735 5.52851318 28.08550000 1.75810437 4.56780175 -1.69124001 +Si 3.91298145 4.15078542 6.69616025 28.08550000 0.39845928 0.00793417 1.17410607 +Si 2.59478782 2.68439265 0.10885403 28.08550000 4.31744367 2.59126057 -3.89816334 +Si 4.07805044 4.02708266 1.34333831 28.08550000 1.35995106 -0.50474380 -0.77139084 +Si 2.57211814 5.34894150 2.41057096 28.08550000 1.39884568 0.15377793 1.68866556 +Si 3.91008186 6.61419321 4.00042201 28.08550000 1.19534852 1.16238132 0.22730223 +Si 5.66063199 2.71565441 2.76286122 28.08550000 -3.22072755 2.40693767 0.57046325 +Si 6.62850188 4.02062858 4.26150184 28.08550000 2.89545524 0.85676175 -0.81222947 +Si 5.64179100 5.49477458 5.50066949 28.08550000 -3.95346597 0.35390875 0.17295116 +Si 6.73980338 6.90900390 6.88992739 28.08550000 -0.51703315 -2.52435430 -0.39356184 +16 +Lattice="5.43096 5.43096 0.0 5.43096 0.0 5.43096 0.0 5.43096 5.43096" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2464.133808224995 stress="-0.015515946575782025 0.0006601553694293908 0.0010154823902488268 0.0006601553694293908 -0.016128357746031545 -0.005514455005275273 0.0010154823902488268 -0.005514455005275273 -0.012512652815832737" free_energy=-2464.133808224995 pbc="T T T" +Si -0.15000253 -0.21386150 -0.13826607 28.08550000 -0.35345083 2.53045912 1.23488900 +Si 1.30405080 1.42589611 1.14624769 28.08550000 -0.39034539 -1.66490600 1.53860390 +Si 0.12683562 2.78169596 2.67662845 28.08550000 -0.97095884 -0.58733688 0.08993153 +Si 1.36267640 4.12144818 4.16274573 28.08550000 1.30358759 -0.36227769 -2.28412687 +Si 2.65412381 0.10929058 2.91668272 28.08550000 -1.06290894 -1.58594665 -3.75326625 +Si 4.02918199 1.41193640 3.95317335 28.08550000 -0.41585433 -1.39211787 3.20492606 +Si 2.65898255 2.67935858 5.34838841 28.08550000 0.36470944 -0.19681949 1.21302691 +Si 3.97756407 3.89885832 6.82286191 28.08550000 0.70342759 2.29617404 -0.04835422 +Si 2.80168328 2.81105112 0.13401943 28.08550000 -1.19192947 -1.22438450 -1.19510298 +Si 4.05614410 4.00380009 1.45909856 28.08550000 1.11737853 1.19116199 -0.57009301 +Si 2.89065107 5.47288487 2.65189259 28.08550000 -1.65970800 -0.31919243 1.78931037 +Si 3.87401641 6.96683015 4.00835342 28.08550000 3.33762892 -0.48670494 0.54792804 +Si 5.23847765 2.65465105 2.74935821 28.08550000 4.35886903 0.98797363 -0.65589998 +Si 6.91669598 3.98279162 4.11609479 28.08550000 -1.25123042 0.05223325 -0.56400361 +Si 5.65115530 5.40251994 5.35884923 28.08550000 -2.14666388 0.70945245 1.22489821 +Si 6.91736352 6.80044853 6.94347159 28.08550000 -1.74255151 0.05223222 -1.77266736 +16 +Lattice="5.43096 5.43096 0.0 5.43096 0.0 5.43096 0.0 5.43096 5.43096" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2462.2350019695195 stress="-0.017624036601108704 -0.01304334795287055 0.005422639237621671 -0.01304334795287055 -0.013040593479840944 -0.012783509330410862 0.005422639237621671 -0.012783509330410862 -0.008559984018345217" free_energy=-2462.2350019695195 pbc="T T T" +Si -0.09972678 0.02068351 0.04557743 28.08550000 1.85045454 2.63913811 -2.04646773 +Si 1.28208009 1.53026521 1.11650820 28.08550000 0.48466194 -1.14199942 1.50034409 +Si 0.10758289 2.66774233 2.68049153 28.08550000 -1.80654344 1.06399935 0.99510227 +Si 1.20869518 4.21830418 4.10361536 28.08550000 0.99500508 -2.25326001 -0.37885616 +Si 2.56258554 0.03325038 2.69936692 28.08550000 -1.27637426 0.31141407 -1.47272375 +Si 3.90306653 1.13909030 4.03424533 28.08550000 2.12306192 1.23184327 -0.63239907 +Si 2.79191164 2.64304212 5.14289159 28.08550000 -1.88663253 1.93540610 3.22928701 +Si 3.96593930 4.13806780 6.98896518 28.08550000 1.58558027 -1.78203594 -2.47885271 +Si 2.82142819 2.79937895 0.04900964 28.08550000 -0.77035572 -3.39809098 -2.32800224 +Si 4.09235805 4.11321131 1.01542672 28.08550000 -0.45088536 0.39430309 5.01779750 +Si 2.90465241 5.17779800 2.94479740 28.08550000 -0.48350314 1.37030360 -1.82631677 +Si 4.13829220 6.72098118 4.12816580 28.08550000 1.37173545 -0.14464486 0.19053880 +Si 5.19650192 3.10902363 2.80734171 28.08550000 0.66564394 -2.51126430 0.03383649 +Si 6.96012428 3.98183930 4.11428578 28.08550000 -0.31044939 -0.26813726 -1.92622392 +Si 5.65896637 5.18889975 5.33503890 28.08550000 -2.23081171 2.82911255 3.13762615 +Si 6.81514219 6.82802204 7.10387252 28.08550000 0.13941292 -0.27608788 -1.01468996 +16 +Lattice="5.43096 5.43096 0.0 5.43096 0.0 5.43096 0.0 5.43096 5.43096" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2463.3602264173173 stress="-0.02627032744104831 0.008967646026727207 -0.001646256714029065 0.008967646026727207 -0.014955870393095061 0.019030654161561873 -0.001646256714029065 0.019030654161561873 -0.021276467838368947" free_energy=-2463.3602264173173 pbc="T T T" +Si -0.09075728 -0.12552688 0.01892316 28.08550000 0.23276299 1.70960617 -0.93533441 +Si 1.32707075 1.12563922 1.32778461 28.08550000 1.41302505 1.30534006 0.94591218 +Si 0.10913736 2.67319441 2.76779308 28.08550000 -0.41303332 0.13287667 -1.71883052 +Si 1.35123765 4.20076497 4.03967129 28.08550000 -2.38193010 -3.72627044 2.81813085 +Si 2.83919384 -0.10793155 2.91223934 28.08550000 -2.10646673 -0.03664953 -0.87669911 +Si 4.11950198 1.41699138 3.96853002 28.08550000 1.00882425 0.11075644 0.08531049 +Si 2.76627155 2.65760083 5.32359830 28.08550000 0.15312230 1.70413075 0.29394522 +Si 4.03774415 4.11817051 6.80433171 28.08550000 0.93949471 -1.07211375 -0.24688144 +Si 2.73975869 2.78385554 -0.08392631 28.08550000 -0.89169970 -2.05146055 0.97670268 +Si 4.10621442 3.97082419 1.34140456 28.08550000 -7.33309592 5.57419168 -5.04747343 +Si 2.66291236 5.25577298 2.88171048 28.08550000 3.22825060 3.51514997 -3.64740751 +Si 4.06889422 6.82238797 4.01542441 28.08550000 -0.26535687 -0.09786698 -0.02488879 +Si 5.23728226 2.97165352 2.45153627 28.08550000 8.13474222 -6.73147630 7.51940782 +Si 6.66204702 4.11052671 4.31055399 28.08550000 0.39830758 -0.35087690 -2.77632266 +Si 5.37039093 5.51704213 5.39753862 28.08550000 0.01746756 1.17801723 2.31725400 +Si 7.00270011 6.91863407 6.83248647 28.08550000 -2.13441463 -1.16335449 0.31717437 +16 +Lattice="5.43096 5.43096 0.0 5.43096 0.0 5.43096 0.0 5.43096 5.43096" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2463.5368696572145 stress="-0.012662312517108107 -0.011550423570823 -0.0018904866559876438 -0.011550423570823 -0.019274884103520448 0.011678047487861507 -0.0018904866559876438 0.011678047487861507 -0.011663356965036929" free_energy=-2463.5368696572145 pbc="T T T" +Si -0.31029685 -0.00472207 -0.06895048 28.08550000 2.29185844 -0.38584930 0.49691633 +Si 1.46758366 1.22877925 1.23630735 28.08550000 -0.69261687 -0.38647074 0.17660676 +Si 0.20405999 2.62814604 2.72479063 28.08550000 -0.51230849 -0.79323596 -0.78256640 +Si 1.34768781 4.15242436 3.95103941 28.08550000 -0.35390875 0.55269153 1.48472335 +Si 2.82260447 -0.16836400 2.73225841 28.08550000 -2.15989529 2.34008693 0.55620160 +Si 4.11018987 1.49978115 3.87236052 28.08550000 -3.37994002 -6.02495670 2.89575117 +Si 2.83852258 2.74558719 5.18050749 28.08550000 -1.57952635 1.31078977 2.11226843 +Si 3.98504430 3.87448229 7.03816412 28.08550000 2.39901970 -1.12968563 -3.06849562 +Si 2.79241583 2.83786471 0.12946238 28.08550000 -0.88164592 -2.35145352 -2.02385539 +Si 4.06843010 3.92459307 1.53176444 28.08550000 -1.50856287 4.19956270 -1.74421347 +Si 2.65799585 5.57991890 2.70354278 28.08550000 -0.00312080 -0.82612474 -0.89653440 +Si 4.04588928 6.83699614 3.91744463 28.08550000 1.31336113 0.07463861 2.73746121 +Si 5.18566189 2.84460485 2.91987868 28.08550000 6.83238336 1.76039008 -2.25213361 +Si 6.83109817 3.96013477 4.05517377 28.08550000 -0.42455083 1.55200398 1.74947061 +Si 5.38613133 5.35610279 5.59630175 28.08550000 0.09846091 0.67552161 -0.59078370 +Si 6.87658172 7.01327055 6.78955410 28.08550000 -1.43900785 -0.56790886 -0.85081685 +16 +Lattice="5.43096 5.43096 0.0 5.43096 0.0 5.43096 0.0 5.43096 5.43096" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2464.767180250134 stress="-0.014505973131592416 -0.033112438446594644 -0.0037892367310641117 -0.033112438446594644 -0.017701161845937726 -0.009416625130553313 -0.0037892367310641117 -0.009416625130553313 -0.003312712896941922" free_energy=-2464.767180250134 pbc="T T T" +Si -0.01109723 -0.05331162 0.30805493 28.08550000 1.90607624 1.88743883 -4.13980461 +Si 1.36259607 1.31345608 1.45040720 28.08550000 0.68024061 1.08966821 0.98253960 +Si -0.10441297 2.74478392 2.61411404 28.08550000 -0.45376268 0.16862040 0.46586846 +Si 1.33464999 4.18715250 4.02885704 28.08550000 -1.82599307 -1.71032016 1.07845229 +Si 2.71522982 -0.09571817 2.78640882 28.08550000 0.59738398 0.62629012 -0.41876868 +Si 4.20135713 1.31341005 4.02634730 28.08550000 -0.24226091 0.11107654 0.84572709 +Si 2.63557482 2.67000437 5.35985246 28.08550000 0.95735179 0.24944123 -2.41774453 +Si 3.85765491 4.08037855 6.57733664 28.08550000 2.25649574 0.63111017 1.06386359 +Si 2.91928291 2.75506306 0.26718413 28.08550000 -3.04290517 -5.08927186 -3.87639844 +Si 3.97706933 4.17688729 1.23797575 28.08550000 1.00557771 1.33836202 5.49439029 +Si 2.53769145 5.48349226 2.68572873 28.08550000 0.54329466 0.00436882 -1.42308347 +Si 4.00134237 6.57367527 3.97194866 28.08550000 1.57147931 2.20087661 1.13307872 +Si 5.54883068 2.91291580 2.82169285 28.08550000 -1.62881131 -1.52694652 -1.76084157 +Si 6.93303178 3.95700549 4.19619906 28.08550000 1.53317090 -0.02589152 0.47450994 +Si 5.60395345 5.37278313 5.27705991 28.08550000 -2.12101764 0.82255194 1.38336018 +Si 6.79684549 6.91762202 6.70043250 28.08550000 -1.73631993 -0.77737534 1.11485088 +16 +Lattice="5.43096 5.43096 0.0 5.43096 0.0 5.43096 0.0 5.43096 5.43096" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2463.6015629526282 stress="-0.006387622955661019 -0.004035302988375762 -0.011694574326039152 -0.004035302988375762 -0.011925031902849692 0.025224545847473794 -0.011694574326039152 0.025224545847473794 -0.013735638840978703" free_energy=-2463.6015629526282 pbc="T T T" +Si -0.40735564 0.05801364 -0.03763144 28.08550000 3.50974088 -0.37459070 -0.31970819 +Si 1.26666958 0.97930261 1.16787208 28.08550000 1.10904147 2.89116766 1.41072263 +Si 0.07746394 2.75790850 2.81952611 28.08550000 -0.30000454 -0.67724142 -0.03816134 +Si 1.52145311 4.33986919 4.30675383 28.08550000 -3.09555314 -0.18490191 -1.04236737 +Si 2.77348403 0.03061417 2.75687658 28.08550000 -1.41749569 -1.41518812 -1.17967199 +Si 4.14199193 1.32628473 3.97243804 28.08550000 -1.70114158 3.19203918 -1.39540580 +Si 2.62832220 2.75181076 5.28651157 28.08550000 2.43975498 -0.75083076 1.19184514 +Si 4.10509752 4.13598030 6.74911276 28.08550000 -0.31220854 -1.80291844 1.15136852 +Si 2.66640877 2.86063954 0.00329535 28.08550000 -0.86312395 -2.81034787 -0.67973822 +Si 4.09743123 4.09364948 1.22452261 28.08550000 -1.31615643 -2.00480352 2.47554679 +Si 2.71220509 5.27162260 2.67982083 28.08550000 1.07587810 1.84790632 0.15225944 +Si 4.05230838 6.56236134 4.30195134 28.08550000 -0.32366126 1.96459635 -1.71263724 +Si 5.48166700 2.78855196 2.64836183 28.08550000 -1.30565373 -1.23033301 -1.06349104 +Si 6.69767373 3.99196681 3.96432671 28.08550000 1.67209275 2.46736142 1.98311858 +Si 5.50094603 5.41310285 5.57015956 28.08550000 1.55534307 0.41703961 -0.29497880 +Si 6.99383310 6.94792152 6.89570222 28.08550000 -0.72685214 -1.52895506 -0.63870135 +16 +Lattice="5.5050198252577 5.5050198252577 7.2182755466761e-18 5.5050198252577 2.8873102186705e-17 5.5050198252577 -2.1654826640028e-17 5.5050198252577 5.5050198252577" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2462.3151861613046 stress="-0.001231249444234789 -0.002224696050246751 -0.011537569363351497 -0.002224696050246751 -0.0022724402494266236 -0.025593645233441268 -0.011537569363351497 -0.025593645233441268 -0.005974452001219815" free_energy=-2462.3151861613046 pbc="T T T" +Si 0.17082354 0.04291067 -0.05569712 28.08550000 -2.44121408 -0.35496701 -0.18640678 +Si 1.40470979 1.30329331 1.39118167 28.08550000 0.75620539 0.23100899 0.27797224 +Si 0.30908693 2.82336876 2.85382006 28.08550000 -3.38174005 -2.37582732 -1.57399822 +Si 1.47504522 4.12058164 4.07615673 28.08550000 1.62443889 1.37824060 2.39925419 +Si 2.79314288 -0.33975391 2.80145611 28.08550000 0.42312413 4.34129245 -0.71928307 +Si 3.99329586 1.44937832 4.06051810 28.08550000 2.25148852 -0.83805749 -0.23945223 +Si 2.88892274 2.74858428 5.55284812 28.08550000 -2.41224057 -0.83449857 -0.24415015 +Si 4.07836783 4.06490689 6.94264522 28.08550000 3.12132639 -0.80644501 -0.59685819 +Si 2.51631877 2.81571349 -0.22778279 28.08550000 2.49085642 -2.23362681 3.96256279 +Si 3.93218921 4.16689183 1.43190787 28.08550000 2.40980574 -0.92617305 -1.96957915 +Si 2.77520802 5.49071774 2.72994368 28.08550000 -1.22513681 1.81693918 0.49526619 +Si 4.04249126 6.80534757 4.35979335 28.08550000 -0.77716965 2.02406751 -3.22482614 +Si 5.66983863 3.06303175 2.87415099 28.08550000 -4.25805813 -4.09067160 -3.82592409 +Si 6.90558684 4.17658083 4.10201931 28.08550000 -1.07241225 2.70385175 1.97281642 +Si 5.45425187 5.56503903 5.41380793 28.08550000 -0.60891512 -2.96655704 0.65584907 +Si 6.64091886 6.75360607 6.74342901 28.08550000 3.09964119 2.93142368 2.81675685 +16 +Lattice="5.43096 5.43096 0.0 5.43096 0.0 5.43096 0.0 5.43096 5.43096" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2464.4415635295445 stress="-0.01446281972079522 0.022016502925656975 -0.03208134737584471 0.022016502925656975 -0.011046355006404733 0.016825239422522374 -0.03208134737584471 0.016825239422522374 -0.022958532701782913" free_energy=-2464.4415635295445 pbc="T T T" +Si 0.17809946 0.14854572 -0.00426497 28.08550000 -1.63471225 -1.77535648 -0.82079048 +Si 1.44889727 1.34282261 1.42785614 28.08550000 -5.33828217 6.06719196 -5.10515048 +Si -0.05590784 2.59376308 2.80976993 28.08550000 -0.28651628 0.12789670 0.28230095 +Si 1.41435654 4.05730579 3.99684937 28.08550000 -0.59949409 0.76245549 -0.19722598 +Si 2.55381629 0.30273611 2.58687497 28.08550000 6.20203295 -6.67270551 5.90054899 +Si 4.03731100 1.40220737 4.07522084 28.08550000 0.94267413 0.05808919 -0.24253910 +Si 2.65154448 2.72995905 5.40781641 28.08550000 0.20165162 -0.28462497 -0.06405646 +Si 4.00666560 3.96992671 6.80795296 28.08550000 -0.32362115 0.48978152 1.17184710 +Si 2.54009929 2.94549680 -0.02593322 28.08550000 3.47854003 -3.97042728 2.76604262 +Si 4.08843057 4.05718932 1.27699831 28.08550000 1.63057020 0.47652980 0.57279601 +Si 2.81118988 5.48757365 2.65860995 28.08550000 -0.41367558 -1.06547182 -0.11999595 +Si 3.97658705 6.63173389 4.26596829 28.08550000 0.14107566 1.69419446 -0.32509773 +Si 5.61577610 2.56508649 2.66208435 28.08550000 -1.94778005 1.91371088 1.03016620 +Si 6.86834307 4.10251515 4.14043881 28.08550000 -2.86872862 2.50841011 -4.37011195 +Si 5.39840629 5.26816181 5.50752520 28.08550000 -0.11149743 0.17398295 -0.10591119 +Si 6.77598495 6.70457646 6.71583264 28.08550000 0.92776302 -0.50365725 -0.37282255 +16 +Lattice="5.43096 5.43096 0.0 5.43096 0.0 5.43096 0.0 5.43096 5.43096" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2463.0666878361085 stress="-0.020557550377641252 -0.007166220665363554 0.015242335588174291 -0.007166220665363554 -0.0041133463908813225 -0.01158714987788444 0.015242335588174291 -0.01158714987788444 -0.015925444899517083" free_energy=-2463.0666878361085 pbc="T T T" +Si 0.40735564 -0.05801364 0.03763144 28.08550000 -2.35443909 0.20752685 0.25114895 +Si 1.44881042 1.73617739 1.54760792 28.08550000 1.94600676 -4.40018562 -1.82536520 +Si -0.07746394 2.67305150 2.61143389 28.08550000 -1.41863160 1.71065184 -1.61598665 +Si 1.19402689 3.80657081 3.83968617 28.08550000 3.98336636 3.13536924 3.40273234 +Si 2.65747597 -0.03061417 2.67408342 28.08550000 0.41912555 1.26564917 0.80813833 +Si 4.00444807 1.38919527 4.17400196 28.08550000 1.42742554 -1.76466763 -0.21348126 +Si 2.80263780 2.67914924 5.57540843 28.08550000 -2.86116649 -0.97502041 -1.30269053 +Si 4.04134248 4.01045970 6.82828724 28.08550000 0.05517562 2.38699285 -0.88344877 +Si 2.76455123 2.57032046 -0.00329535 28.08550000 0.71720382 2.87112463 -0.17192812 +Si 4.04900877 4.05279052 1.49095739 28.08550000 0.78564324 0.67535937 -1.09062081 +Si 2.71875491 5.59029740 2.75113917 28.08550000 -1.50242951 -2.08310672 -1.26492566 +Si 4.09413162 7.01503866 3.84448866 28.08550000 -1.72272419 -3.16878587 3.34591559 +Si 5.38025300 2.64240804 2.78259817 28.08550000 0.69085387 0.43399449 0.14373341 +Si 6.87972627 4.15447319 4.18211329 28.08550000 -0.52345320 -1.72267406 -0.85680186 +Si 5.36097397 5.44881715 5.29176044 28.08550000 -1.45327490 -0.66042460 -0.52021129 +Si 6.58356690 6.62947848 6.68169778 28.08550000 1.81131798 2.08819673 1.79379128 +16 +Lattice="5.5050198252577 5.5050198252577 7.2182755466761e-18 5.5050198252577 2.8873102186705e-17 5.5050198252577 -2.1654826640028e-17 5.5050198252577 5.5050198252577" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2464.58870350722 stress="0.0077510871053169915 -0.02132696651057843 -0.0029445316686509825 -0.02132696651057843 0.0130139669072214 -0.0011981957678794926 -0.0029445316686509825 -0.0011981957678794926 0.008912556566135045" free_energy=-2464.58870350722 pbc="T T T" +Si -0.15507614 0.00296347 0.12528567 28.08550000 0.37868878 -0.19885863 -3.68917097 +Si 1.22454028 1.13386656 1.28835607 28.08550000 2.38306318 2.74585149 3.37917461 +Si 0.01226721 3.07468363 2.86989270 28.08550000 0.17370835 -2.69446568 -0.78498221 +Si 1.46239225 4.34216619 4.04489136 28.08550000 -0.43269094 0.18827931 1.26528561 +Si 2.72840363 -0.18906114 2.86354043 28.08550000 1.04347243 0.97023584 -3.64864344 +Si 4.03254813 1.16918646 4.09243095 28.08550000 0.52580473 2.62374517 0.41414969 +Si 2.55332768 2.75385721 5.33341773 28.08550000 1.57189326 -0.83148704 1.25966801 +Si 4.23012620 4.03678682 6.82566456 28.08550000 -1.77807259 0.98624893 -1.42790634 +Si 2.79883593 2.67221697 0.23015529 28.08550000 -1.74885406 -0.18303683 -1.29628257 +Si 4.16380534 4.15194995 1.30637406 28.08550000 0.33029393 -2.41264475 2.28143159 +Si 2.98468614 5.46410925 2.72197497 28.08550000 -1.21557873 1.84297546 -0.14059460 +Si 4.05324349 7.08120344 4.10610545 28.08550000 1.10464695 -0.33432028 -0.08094501 +Si 5.64155357 2.81097943 2.87151613 28.08550000 -1.33539805 -1.51121291 -1.13438947 +Si 6.96607046 4.15724390 4.13352870 28.08550000 -1.03155280 -1.50891254 2.81468609 +Si 5.45961165 5.56723404 5.33355420 28.08550000 0.20331306 0.02700172 1.21223373 +Si 6.89386243 6.82081207 6.90350999 28.08550000 -0.17273751 0.29060099 -0.42371471 +16 +Lattice="5.5050198252577 5.5050198252577 7.2182755466761e-18 5.5050198252577 2.8873102186705e-17 5.5050198252577 -2.1654826640028e-17 5.5050198252577 5.5050198252577" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2461.8049055094884 stress="0.018213493829444823 -0.018159322526529197 -0.0025359515025924584 -0.018159322526529197 0.006743868134156989 0.010097898126543032 -0.0025359515025924584 0.010097898126543032 0.012762391703850531" free_energy=-2461.8049055094884 pbc="T T T" +Si 0.24578081 -0.00032550 0.14990377 28.08550000 -1.96747033 0.33811369 -1.66846312 +Si 1.20999179 1.60278115 1.44343413 28.08550000 1.07108736 -1.24102802 -0.36192107 +Si 0.02058784 2.66997573 2.98273229 28.08550000 -0.26158429 1.43588447 -1.32365711 +Si 1.27565426 4.03094791 4.17568366 28.08550000 1.85077619 1.51735193 1.06799947 +Si 2.55536260 0.17644497 2.75503012 28.08550000 2.04673770 0.24385550 -1.46941732 +Si 4.13958129 1.24743835 3.99601040 28.08550000 1.30102549 1.81035896 1.18580587 +Si 2.69188943 2.88953128 5.57786565 28.08550000 1.26000894 -1.99447797 0.98773297 +Si 4.36719665 4.18102056 7.10811009 28.08550000 -2.58114611 0.55215185 -1.17607939 +Si 2.67814649 2.55925422 -0.01887550 28.08550000 0.96463058 2.27249443 -0.39921904 +Si 4.07597506 4.29433510 1.12409166 28.08550000 0.04009327 -1.52468549 1.87544052 +Si 2.83652213 5.41815207 2.96967242 28.08550000 -1.68433711 -1.90438471 -2.65264437 +Si 4.07499580 6.90336969 3.95896839 28.08550000 -1.73179376 1.09921652 1.16006913 +Si 5.71660198 2.86037310 2.70058205 28.08550000 -0.84991233 -0.54771387 -0.55690428 +Si 7.14087089 4.26272976 4.10087977 28.08550000 -2.75809225 -1.78684776 1.39325533 +Si 5.08598650 5.56701639 5.31580711 28.08550000 3.38474053 -2.37252551 1.97864357 +Si 6.93505474 6.38715349 6.71030224 28.08550000 -0.08476361 2.10223624 -0.04064143 +16 +Lattice="5.5532188424135 5.5532188424135 -1.5724259366943e-17 5.5532188424135 -2.201396311372e-17 5.5532188424135 -1.2409869131016e-17 5.5532188424135 5.5532188424135" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2459.5769468223148 stress="-0.0004967233030059812 -0.023338649979868824 -0.0030335929632749757 -0.023338649979868824 0.018465987190492226 0.021644649066659888 -0.0030335929632749757 0.021644649066659888 0.007019315437117793" free_energy=-2459.5769468223148 pbc="T T T" +Si -0.02637544 -0.01446257 0.08560600 28.08550000 4.38226298 1.63608470 -0.66435428 +Si 1.49692327 1.58551224 1.24418529 28.08550000 -2.87634320 -3.90025596 3.11213855 +Si -0.04916256 2.47711566 2.77578920 28.08550000 0.66142810 3.46298357 -1.17532374 +Si 1.28197477 4.30257205 4.09328551 28.08550000 0.36365811 -1.81073717 -0.14743014 +Si 2.47218302 -0.16255746 2.81633497 28.08550000 2.43715482 2.27307010 -1.33393946 +Si 4.52873148 1.19304359 4.20023131 28.08550000 -3.45474421 2.75828894 -2.71004116 +Si 2.52843160 2.68202874 5.43002145 28.08550000 1.00758909 -0.25878179 0.88211051 +Si 4.16825930 4.36297120 7.02448194 28.08550000 -0.08750878 -1.46111008 -0.31006192 +Si 2.80206721 2.76450746 0.13615698 28.08550000 2.14661117 2.13988542 -3.17326601 +Si 4.29309628 4.30429408 1.20127222 28.08550000 -2.72306509 -2.12664321 1.95122687 +Si 3.00175447 5.43653406 2.78984674 28.08550000 -1.31922941 0.00490669 0.34518396 +Si 4.04670569 7.00740775 4.08997140 28.08550000 0.31921994 -0.94262657 1.82031710 +Si 5.55875870 3.24472252 2.75335192 28.08550000 -3.60741426 -4.79748585 -2.67852509 +Si 6.97722476 3.86611593 3.97821498 28.08550000 3.06005109 2.35792679 5.84650338 +Si 5.54080725 5.68111503 5.52170284 28.08550000 0.39576939 -0.55114886 0.39867422 +Si 6.91080860 6.80126814 7.39173567 28.08550000 -0.70543948 1.21564327 -2.16321252 +16 +Lattice="5.5050198252577 5.5050198252577 7.2182755466761e-18 5.5050198252577 2.8873102186705e-17 5.5050198252577 -2.1654826640028e-17 5.5050198252577 5.5050198252577" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2462.9373656002026 stress="0.014742857812138703 0.014881499621295641 -0.015608680501112165 0.014881499621295641 0.0061277843332013275 0.013967932733142313 -0.015608680501112165 0.013967932733142313 0.013068138210137026" free_energy=-2462.9373656002026 pbc="T T T" +Si -0.30105592 -0.11161706 0.09045355 28.08550000 2.39327817 -1.27313339 -1.00645883 +Si 1.21591803 1.16419115 1.16471704 28.08550000 2.16887486 0.89105744 1.50069890 +Si 0.37224712 2.69077531 2.71853710 28.08550000 -1.49781721 -0.29314252 0.55862023 +Si 1.54882737 3.97298513 4.35173374 28.08550000 -4.35587703 4.12560904 -3.20779516 +Si 2.87397276 0.12612609 2.63775666 28.08550000 0.06533507 -1.43214789 0.01653065 +Si 4.23394798 1.39714641 4.36604235 28.08550000 -1.43653214 0.60699348 -3.14327487 +Si 2.69655114 2.70210099 5.38199044 28.08550000 3.85188888 -3.10687319 5.06370944 +Si 4.60874808 3.93619721 6.71434547 28.08550000 -1.70889963 1.48459222 -0.25371877 +Si 2.69575974 2.80683715 0.19222098 28.08550000 -1.37869337 0.45722750 -1.55838905 +Si 3.95634231 4.30520968 1.52408317 28.08550000 -0.84268959 -1.99105249 0.96457530 +Si 2.59672266 5.54256166 2.91014502 28.08550000 0.70630594 0.32961876 1.00999950 +Si 3.95769831 7.16222379 4.10045537 28.08550000 1.51891516 -0.48877365 0.00683759 +Si 5.28436797 2.66453004 2.63864237 28.08550000 1.48467758 0.38122234 0.77457541 +Si 6.87073106 4.08355514 3.88522701 28.08550000 0.23955328 0.68155444 0.98611446 +Si 5.54135000 5.83204032 5.45590824 28.08550000 -1.04875579 -2.35473297 -1.78061207 +Si 6.89806965 6.77533524 6.91793975 28.08550000 -0.15956420 1.98198112 0.06858803 +16 +Lattice="6.0059236251182 6.0059236251182 -3.2607472454298e-17 6.0059236251182 1.6303736227149e-17 6.0059236251182 -4.7253940824215e-17 6.0059236251182 6.0059236251182" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2415.569864701614 stress="-0.056663182849743296 -0.06691808593897398 0.0640451705690928 -0.06691808593897398 -0.12988442123813698 0.09321779442567144 0.0640451705690928 0.09321779442567144 -0.023289069465335883" free_energy=-2415.569864701614 pbc="T T T" +Si 0.61407302 0.39659172 1.05001454 28.08550000 -3.51180419 0.25831359 -2.94754604 +Si 2.57217708 0.89219138 2.03499194 28.08550000 49.96527899 72.64001302 -48.41893735 +Si -0.05772659 2.83029796 2.67513452 28.08550000 -0.31654290 -0.42550523 0.66662585 +Si 1.35705016 4.99801573 4.96038619 28.08550000 -0.91782365 -0.52514010 0.91727832 +Si 1.95721813 0.02030020 2.63136934 28.08550000 -49.05419292 -71.57511867 51.44208643 +Si 4.62234292 0.86008346 4.12097348 28.08550000 2.63176984 -1.92521373 -2.72187132 +Si 3.54041671 2.18873516 5.26513302 28.08550000 -2.23884769 2.44173730 2.78283526 +Si 3.94611768 5.23685508 7.60417903 28.08550000 2.05316931 -1.37952949 -0.23263804 +Si 2.77888079 2.56547763 -0.27571697 28.08550000 0.36265281 -0.00570939 0.68155367 +Si 4.29908692 4.86671142 1.21881141 28.08550000 0.34965691 -0.34543105 0.92283859 +Si 2.62186960 6.00691871 3.42454347 28.08550000 1.41951246 1.07734749 -1.57567587 +Si 4.96452301 7.63995188 4.90164198 28.08550000 -4.43115456 5.91169087 -4.18432660 +Si 5.96632468 2.89378101 2.77682520 28.08550000 -0.28007720 0.19625359 0.04165984 +Si 7.06683114 4.85887877 4.88459300 28.08550000 5.71212853 -7.74672059 -5.53116426 +Si 6.02030491 6.20069691 5.69173437 28.08550000 -1.30988551 1.79506989 7.76707293 +Si 7.78974608 7.60374924 7.09462171 28.08550000 -0.43384023 -0.39205749 0.39020861 +16 +Lattice="5.5050198252577 5.5050198252577 7.2182755466761e-18 5.5050198252577 2.8873102186705e-17 5.5050198252577 -2.1654826640028e-17 5.5050198252577 5.5050198252577" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2462.7471608870783 stress="0.015131238509313439 0.01241349178676685 0.022716139075177413 0.01241349178676685 0.01453719049259464 -0.02185123454388049 0.022716139075177413 -0.02185123454388049 0.0030510379591291597" free_energy=-2462.7471608870783 pbc="T T T" +Si 0.30105592 0.11161706 -0.09045355 28.08550000 -1.94705191 0.81841786 1.43245231 +Si 1.53659188 1.58831876 1.58779287 28.08550000 -1.47496781 -0.10299968 -1.17076518 +Si -0.37224712 2.81424451 2.78648273 28.08550000 1.58789992 0.07231279 -0.16894976 +Si 1.20368255 4.28454461 3.90579600 28.08550000 1.67525495 -1.29275168 -0.31628014 +Si 2.63104707 -0.12612609 2.86726317 28.08550000 -3.39387335 4.23776544 3.34451691 +Si 4.02358176 1.35536351 3.89148739 28.08550000 1.95848304 1.25240618 2.31739412 +Si 2.80846869 2.80291883 5.62804921 28.08550000 -1.28565389 -0.65932957 -2.66769124 +Si 3.64878166 4.32133253 7.04820409 28.08550000 5.06218091 -3.81343624 -4.16563571 +Si 2.80926009 2.69818267 -0.19222098 28.08550000 1.48774568 -1.40566990 1.76204716 +Si 4.30118743 3.95232006 1.22842675 28.08550000 0.37649563 1.54147017 0.01781466 +Si 2.90829717 5.46747799 2.59487481 28.08550000 -0.64519467 -0.48706001 -0.37730835 +Si 4.29983143 6.60032578 4.15707437 28.08550000 -1.41102731 0.85663371 -0.58591866 +Si 5.72567168 2.84048979 2.86637745 28.08550000 -1.74873039 -0.89372547 -0.98112344 +Si 6.89181850 4.17397460 4.37230272 28.08550000 1.28866928 -1.58052471 -1.97397291 +Si 5.46868965 5.17799933 5.55413141 28.08550000 -1.88860354 2.92486069 3.28017865 +Si 6.86447991 6.98721433 6.84460982 28.08550000 0.35837347 -1.46836959 0.25324183 +16 +Lattice="5.5050198252577 5.5050198252577 7.2182755466761e-18 5.5050198252577 2.8873102186705e-17 5.5050198252577 -2.1654826640028e-17 5.5050198252577 5.5050198252577" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2461.2345815795197 stress="0.013625459919794383 0.02170157484260512 0.015290997945030702 0.02170157484260512 0.014122183222800363 -0.01158898619323751 0.015290997945030702 -0.01158898619323751 0.0013148017927995658" free_energy=-2461.2345815795197 pbc="T T T" +Si -0.24578081 0.00032550 -0.14990377 28.08550000 3.03548908 -2.04783581 2.37922735 +Si 1.54251812 1.14972876 1.30907578 28.08550000 -1.12868162 1.23220528 -0.16553559 +Si -0.02058784 2.83504410 2.52228754 28.08550000 0.57400726 -0.97609333 0.72634949 +Si 1.47685565 4.22658183 4.08184608 28.08550000 -1.30464843 -0.39357290 -0.62544166 +Si 2.94965723 -0.17644497 2.74998970 28.08550000 -1.99120650 0.83275408 0.99264481 +Si 4.11794845 1.50507157 4.26151934 28.08550000 -0.04633642 -3.01176423 -2.39079937 +Si 2.81313040 2.61548855 5.43217400 28.08550000 -3.82013062 2.43316961 0.51269879 +Si 3.89033309 4.07650918 6.65443947 28.08550000 3.44000176 0.83860308 0.91333656 +Si 2.82687333 2.94576561 0.01887550 28.08550000 -0.52571757 -1.96612693 -0.22407318 +Si 4.18155467 3.96319464 1.62841825 28.08550000 -2.54650975 3.95499012 -3.44877540 +Si 2.66849769 5.59188758 2.53534741 28.08550000 0.82474920 0.55283114 1.76975533 +Si 4.18253394 6.85917988 4.29856135 28.08550000 0.40264118 -0.03165594 -0.89420010 +Si 5.29343767 2.64464673 2.80443777 28.08550000 0.95094846 -0.04650406 2.44197127 +Si 6.62167867 3.99479998 4.15664997 28.08550000 2.56213023 0.35150065 -0.51513799 +Si 5.92405315 5.44302326 5.69423254 28.08550000 -2.68592524 1.43946242 0.45083779 +Si 6.82749483 7.37539608 7.05224733 28.08550000 2.25918923 -3.16196319 -1.92285860 +16 +Lattice="5.5050198252577 5.5050198252577 7.2182755466761e-18 5.5050198252577 2.8873102186705e-17 5.5050198252577 -2.1654826640028e-17 5.5050198252577 5.5050198252577" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2460.4492635021597 stress="-0.0073994327152037 -0.0037754643659160705 -0.03305734898600249 -0.0037754643659160705 0.015554509198196538 -0.007060632532561914 -0.03305734898600249 -0.007060632532561914 -0.015526046310223923" free_energy=-2460.4492635021597 pbc="T T T" +Si 0.10945875 0.20116410 0.09760266 28.08550000 -3.37121756 -1.90367818 -1.14868069 +Si 1.51931320 1.11754667 1.33938531 28.08550000 1.04836318 3.92498560 0.66258510 +Si 0.08191169 2.79280711 2.44519489 28.08550000 -0.81677724 -0.31110168 1.66746553 +Si 1.24993563 4.31405934 4.20953129 28.08550000 -2.15097870 -1.89312585 -0.80369958 +Si 2.85241402 0.44165280 2.96122497 28.08550000 -5.49287925 -6.56827424 -5.64389968 +Si 4.00190853 1.28620295 4.18595211 28.08550000 6.47810412 6.25474545 6.66013127 +Si 2.55799755 2.95951814 5.38476976 28.08550000 1.69689309 -1.69553426 2.02294702 +Si 3.82131915 4.19840964 7.11746860 28.08550000 1.40673948 -0.31588959 -1.60305040 +Si 2.67068103 2.62642642 -0.13393523 28.08550000 1.53782691 0.68085665 0.04623383 +Si 4.22220946 4.28470558 1.48542302 28.08550000 -0.76414265 -1.74954260 -0.59364611 +Si 2.52485755 5.37033403 2.81413182 28.08550000 4.30524224 -0.72086918 0.65053460 +Si 4.19794401 6.71655803 4.04058669 28.08550000 0.28966073 0.58487582 0.14456747 +Si 5.48054269 2.54572529 2.69241029 28.08550000 0.29889537 1.10454667 -0.04924460 +Si 6.94682007 4.21392810 3.98529727 28.08550000 0.85401838 -2.18926808 -0.85724332 +Si 5.62877441 5.19868345 5.38577383 28.08550000 -2.07570709 2.27848253 2.35648980 +Si 7.18411052 6.78247660 7.03938098 28.08550000 -3.24404128 2.51879120 -3.51149026 +16 +Lattice="5.5050198252577 5.5050198252577 7.2182755466761e-18 5.5050198252577 2.8873102186705e-17 5.5050198252577 -2.1654826640028e-17 5.5050198252577 5.5050198252577" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2461.4701250834078 stress="0.003357702623092187 -0.0031997795027279936 -0.016813303372727406 -0.0031997795027279936 -0.004137218490471259 0.0028315982744370537 -0.016813303372727406 0.0028315982744370537 0.00594323464021759" free_energy=-2461.4701250834078 pbc="T T T" +Si -0.29973764 0.02577302 -0.40288252 28.08550000 5.01973637 -3.40007665 3.39441353 +Si 1.33401087 1.46388053 1.22050299 28.08550000 -0.28154608 -0.57344907 1.00678253 +Si 0.00392604 2.80739067 2.87683061 28.08550000 0.25860567 -0.72910571 -0.61896994 +Si 1.75341790 4.17630477 4.03905532 28.08550000 -3.21417149 -0.41767904 0.30170610 +Si 2.86820205 0.16244667 3.15592741 28.08550000 -4.72469869 -4.66501876 -4.86615693 +Si 4.06582342 1.43058418 4.15907476 28.08550000 0.13058993 5.63240608 0.75040421 +Si 2.66137626 2.71368033 5.60576754 28.08550000 0.36263301 0.44425345 -1.11248290 +Si 3.98546488 3.96925427 6.88365332 28.08550000 2.03298306 2.50964784 2.03184201 +Si 2.76896334 2.90236947 0.02775774 28.08550000 0.54347541 -2.33583484 -0.48013500 +Si 4.29855825 4.06332553 1.32018721 28.08550000 -0.82774788 1.26748442 -1.03502790 +Si 2.73328223 5.45775534 2.48416206 28.08550000 1.72131343 0.54649208 0.53008947 +Si 4.23312023 6.59235447 4.08507819 28.08550000 -0.63600992 2.10490299 -0.07374978 +Si 5.45398479 2.65143629 2.73442771 28.08550000 -1.20290217 1.61299388 1.50855156 +Si 6.73079217 3.91447640 4.20794603 28.08550000 1.03784274 2.65383479 0.49636123 +Si 5.65524298 5.66376143 5.66388755 28.08550000 -1.92772442 -2.97378338 -1.13079404 +Si 6.80377047 7.05540490 6.98882234 28.08550000 1.70762128 -1.67706886 -0.70283418 +16 +Lattice="5.5050198252577 5.5050198252577 7.2182755466761e-18 5.5050198252577 2.8873102186705e-17 5.5050198252577 -2.1654826640028e-17 5.5050198252577 5.5050198252577" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2461.1525306868302 stress="-0.0016150393530268408 -0.039595549800615415 -0.01697948991218043 -0.039595549800615415 -0.0013919270376285906 -0.020215077564293325 -0.01697948991218043 -0.020215077564293325 0.0006950453611377593" free_energy=-2461.1525306868302 pbc="T T T" +Si -0.10945875 -0.20116410 -0.09760266 28.08550000 1.47691774 0.99632329 -0.41251473 +Si 1.23319671 1.63496324 1.41312460 28.08550000 0.11929353 -2.59212549 0.04247719 +Si -0.08191169 2.71221271 3.05982493 28.08550000 1.51929312 1.60953678 -3.13133158 +Si 1.50257428 3.94347040 4.04799845 28.08550000 1.30044339 1.73810505 1.44831473 +Si 2.65260580 -0.44165280 2.54379485 28.08550000 0.33369910 2.02531784 0.14323358 +Si 4.25562121 1.46630697 4.07157763 28.08550000 -0.77057915 -2.04321168 -0.36224915 +Si 2.94702227 2.54550169 5.62526989 28.08550000 -1.26897977 0.78445153 -1.01009771 +Si 4.43621059 4.05912009 6.64508096 28.08550000 -1.63318450 -1.17123415 2.27514961 +Si 2.83433880 2.87859341 0.13393523 28.08550000 -4.88074408 -3.69372850 -3.05272653 +Si 4.03532028 3.97282415 1.26708690 28.08550000 4.17401494 4.75439699 4.24625754 +Si 2.98016227 5.63970563 2.69088801 28.08550000 -2.42168963 -1.03083469 -0.60362919 +Si 4.05958573 7.04599153 4.21694305 28.08550000 -1.56397015 -1.54922204 0.74268910 +Si 5.52949696 2.95929453 2.81260954 28.08550000 -0.74792696 -1.47017965 -1.18441593 +Si 6.81572949 4.04360164 4.27223247 28.08550000 0.78128908 2.17216176 0.35366809 +Si 5.38126524 5.81135620 5.62426582 28.08550000 -1.64708363 -3.78229324 -3.93071916 +Si 6.57843905 6.98007296 6.72316858 28.08550000 5.22920723 3.25253621 4.43589362 +16 +Lattice="5.5050198252577 5.5050198252577 7.2182755466761e-18 5.5050198252577 2.8873102186705e-17 5.5050198252577 -2.1654826640028e-17 5.5050198252577 5.5050198252577" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2460.206667079795 stress="-0.012195888417427813 0.005875290972153924 -0.02803227202232091 0.005875290972153924 -0.002498307037854482 -0.01485854567938224 -0.02803227202232091 -0.01485854567938224 -0.023734375938455846" free_energy=-2460.206667079795 pbc="T T T" +Si 0.15772951 -0.04884908 -0.13188092 28.08550000 -1.98443087 0.04420986 0.00571196 +Si 1.07588358 1.49799296 1.29787509 28.08550000 2.64969712 -1.52963461 0.13537706 +Si -0.03258022 2.76509442 2.71848349 28.08550000 -1.56755401 1.18177901 1.15023183 +Si 1.46521606 3.75729604 4.41270646 28.08550000 -7.80907601 6.81067733 -10.45709034 +Si 2.89853921 0.20569163 2.84869269 28.08550000 -4.23885045 -4.06449340 -4.45957991 +Si 3.94536905 1.37892204 4.09156132 28.08550000 4.49636879 3.76537949 3.42791964 +Si 2.56798482 2.96321091 5.63261086 28.08550000 7.07195746 -7.71347288 5.85100795 +Si 4.00190941 4.09865527 6.68368133 28.08550000 3.08244154 2.93746706 3.03854792 +Si 2.74591347 2.65787251 0.03679593 28.08550000 -2.79358684 2.05069179 1.89678068 +Si 4.04249258 4.17293954 1.17052634 28.08550000 2.14177389 -0.59151390 1.00093610 +Si 2.81357798 5.22566263 2.77452379 28.08550000 -0.33779796 1.69055789 1.01323883 +Si 4.03383017 7.13044268 4.26443744 28.08550000 2.52815979 -3.96068666 -3.10995388 +Si 5.74149331 2.70487887 2.80174609 28.08550000 -1.57338038 0.05999181 -0.75211631 +Si 6.96413517 4.16153010 4.18491768 28.08550000 0.41509560 0.30496600 -0.74813213 +Si 5.54620542 5.52500991 5.44620111 28.08550000 -0.60588328 0.75509236 0.20479325 +Si 7.08249876 6.85384780 6.81731955 28.08550000 -1.47493465 -1.74101117 1.80232709 +16 +Lattice="5.5421518263784 5.5421518263784 8.5308753973365e-33 5.5421518263784 -3.86383412307e-33 5.5421518263784 -9.8764072084106e-18 5.5421518263784 5.5421518263784" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2460.866783132874 stress="0.006695205777300582 0.00779791314682033 0.024039204287065803 0.00779791314682033 0.017835212866711983 0.0002607567801362267 0.024039204287065803 0.0002607567801362267 0.007916355487093475" free_energy=-2460.866783132874 pbc="T T T" +Si -0.31957421 -0.04881529 -0.04116242 28.08550000 2.29749790 0.63802181 -2.10069229 +Si 1.09423163 1.33204018 1.14302925 28.08550000 1.62190610 0.02195311 1.22910505 +Si -0.15078467 2.53608131 2.69166139 28.08550000 0.07027262 1.50728504 0.83801995 +Si 1.37517957 4.10308257 4.29773809 28.08550000 0.02771443 -0.45362409 -1.30305614 +Si 2.60624616 -0.18630236 2.85600107 28.08550000 0.39921724 2.63752757 -0.95681263 +Si 4.32635555 1.67582041 4.10272459 28.08550000 -2.70443307 -5.16004918 1.51390768 +Si 2.94687228 2.55775497 5.50025150 28.08550000 -2.06545944 3.03395182 2.02612722 +Si 4.16663496 4.76369214 6.81700761 28.08550000 -0.00370445 -2.65173369 -0.14250493 +Si 2.80595146 2.72097732 -0.11233307 28.08550000 -0.14307315 -0.85149253 1.45146099 +Si 4.10092017 4.22669352 1.34328623 28.08550000 0.00852912 -3.04596170 -0.22734671 +Si 2.96678224 5.51895653 2.63917643 28.08550000 -2.25935712 0.99807961 3.42225087 +Si 4.27044420 6.61337905 4.52228488 28.08550000 -3.13445933 2.18450074 -3.76399392 +Si 5.47457889 2.79119895 2.84135311 28.08550000 2.55704561 2.97891299 -3.35903001 +Si 6.87523975 4.07724101 4.27590640 28.08550000 0.33501165 -0.67033646 -0.72429800 +Si 5.92565261 5.76213545 5.47086811 28.08550000 1.24717168 -1.67832793 1.98252697 +Si 6.95678770 6.97758249 7.07372510 28.08550000 1.74612020 0.51129291 0.11433593 +16 +Lattice="5.5532188424135 5.5532188424135 -1.5724259366943e-17 5.5532188424135 -2.201396311372e-17 5.5532188424135 -1.2409869131016e-17 5.5532188424135 5.5532188424135" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2461.9407195651443 stress="0.008777587387684253 0.009997818939800607 0.008924492615930013 0.009997818939800607 0.022261651025292088 -0.015331396882798288 0.008924492615930013 -0.015331396882798288 0.019254684634636657" free_energy=-2461.9407195651443 pbc="T T T" +Si 0.12952669 -0.10746010 0.10237086 28.08550000 -2.01482773 -1.61855981 -1.96865047 +Si 1.41604089 1.09736985 1.20879766 28.08550000 2.67435245 4.37874725 2.49491825 +Si 0.10867239 2.97176763 2.50151398 28.08550000 -0.98183512 -1.04843852 0.19214805 +Si 1.20357083 3.98277618 4.30103518 28.08550000 2.45675999 0.03340043 -1.53370312 +Si 2.79796344 0.05569105 2.81014679 28.08550000 -2.26175005 1.23583902 3.18416749 +Si 4.15538929 1.17563735 4.49568842 28.08550000 1.03466666 0.68425642 -2.55194712 +Si 2.99432345 2.75209062 5.54053570 28.08550000 -2.06389672 1.30676445 0.58172931 +Si 3.88796575 4.48988589 6.94729242 28.08550000 2.10009271 -3.57120567 -0.89459502 +Si 2.90509464 2.78616388 -0.04777193 28.08550000 -0.17712741 -0.67014286 1.28630541 +Si 4.19854609 4.30337334 1.34842156 28.08550000 -0.58075100 -1.80103820 1.84217225 +Si 2.75643086 5.63331234 2.64857259 28.08550000 -0.37292822 -0.04163284 1.05444976 +Si 4.24907181 7.09926192 4.08522184 28.08550000 0.16554433 -0.68178533 -1.56951807 +Si 5.47703442 2.80373970 2.95809271 28.08550000 0.67424171 -0.22320312 -0.48379085 +Si 7.01242432 4.29113846 4.58863343 28.08550000 0.70528393 -0.91237291 -2.90133381 +Si 5.19539734 5.24468753 5.31585959 28.08550000 0.12349137 2.97146759 0.12017619 +Si 7.04473623 6.95275277 6.72777761 28.08550000 -1.48131715 -0.04209564 1.14747150 +16 +Lattice="5.5532188424135 5.5532188424135 -1.5724259366943e-17 5.5532188424135 -2.201396311372e-17 5.5532188424135 -1.2409869131016e-17 5.5532188424135 5.5532188424135" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2459.8115075870896 stress="0.0026883656768974355 -0.0071946835533361715 -0.026205138246014243 -0.0071946835533361715 -0.009389998557933769 0.01044587988595018 -0.026205138246014243 0.01044587988595018 -0.0019731208468758846" free_energy=-2459.8115075870896 pbc="T T T" +Si 0.16756323 -0.14375053 0.08010832 28.08550000 0.43246623 1.73895377 -1.69734895 +Si 1.72560562 1.42077917 1.04266790 28.08550000 -2.77171936 -3.56730479 4.39988558 +Si 0.13908783 2.75026885 2.85289815 28.08550000 -0.77159525 -1.56940006 -1.09075116 +Si 1.49954800 4.14886696 4.00236015 28.08550000 -1.11956397 -1.02465993 2.13311699 +Si 2.69761350 -0.17575283 2.85697066 28.08550000 1.52028556 1.41607695 -0.40559460 +Si 4.23513864 1.37229639 4.32459523 28.08550000 -0.93656082 0.00491801 -1.24807053 +Si 2.60659632 2.74735770 5.55759099 28.08550000 1.82615170 -0.26433897 0.30541748 +Si 4.34268776 4.10349187 6.98376339 28.08550000 -1.43080835 -0.23267686 0.25205732 +Si 2.67580918 2.98242574 0.06885125 28.08550000 3.05387581 1.56364902 -2.03295787 +Si 4.21059666 4.29915060 1.38853113 28.08550000 -5.09923231 4.38424221 -4.07406768 +Si 2.57589695 5.53489064 2.69600864 28.08550000 2.57447692 1.36970402 0.08100697 +Si 4.15613206 6.84171406 4.36657688 28.08550000 -0.65456917 1.37793927 -1.56410256 +Si 5.21403152 3.10639626 2.52955426 28.08550000 5.34554142 -6.92200841 6.58498461 +Si 6.77881527 4.23338550 4.37155352 28.08550000 0.44702047 -1.27001361 -3.51830214 +Si 5.70473666 5.63133080 5.62937205 28.08550000 -7.06225437 -4.39896435 -3.74853594 +Si 6.80232924 6.67933724 6.78078589 28.08550000 4.64648548 7.39388374 5.62326246 +16 +Lattice="5.5532188424135 5.5532188424135 -1.5724259366943e-17 5.5532188424135 -2.201396311372e-17 5.5532188424135 -1.2409869131016e-17 5.5532188424135 5.5532188424135" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2459.975737946255 stress="0.006160838009556625 -0.02400523245303397 0.00518850903010499 -0.02400523245303397 0.0032622142247324412 -0.010133706275927938 0.00518850903010499 -0.010133706275927938 0.0009603929296566659" free_energy=-2459.975737946255 pbc="T T T" +Si -0.12952669 0.10746010 -0.10237086 28.08550000 0.80975864 0.41935052 0.24016314 +Si 1.36056853 1.67923957 1.56781176 28.08550000 -0.44927045 -2.94979550 -0.71441494 +Si -0.10867239 2.58145121 3.05170486 28.08550000 1.11038976 1.89150220 -0.34100515 +Si 1.57303859 4.34705209 4.02879308 28.08550000 -5.48253776 -3.71515711 4.56998822 +Si 2.75525540 -0.05569105 2.74307205 28.08550000 1.13205670 0.61669837 -1.60737859 +Si 4.17443898 1.60097207 3.83413984 28.08550000 -1.79210618 -2.01874661 2.77745214 +Si 2.55889539 2.80112822 5.56590199 28.08550000 1.91878161 0.17672477 -0.28876393 +Si 4.44186251 3.83994237 6.93575469 28.08550000 -1.35573239 1.89776438 -0.48371937 +Si 2.64812421 2.76705496 0.04777193 28.08550000 0.33738812 0.39469055 -1.50722924 +Si 4.13128218 4.02645493 1.42818786 28.08550000 -0.24485284 1.70870628 -1.66909844 +Si 2.79678798 5.47312534 2.90464625 28.08550000 3.12566384 2.29327100 -4.15201067 +Si 4.08075646 6.78378519 4.24460642 28.08550000 0.50838936 0.50497211 2.61104624 +Si 5.62940327 2.74947914 2.59512613 28.08550000 -3.06414891 1.24162889 0.28480341 +Si 6.87062279 4.03868981 3.74119483 28.08550000 2.23319435 2.20167597 4.15108661 +Si 5.91104035 5.86175015 5.79057810 28.08550000 -4.95790571 -5.92321327 -5.84049471 +Si 6.83831088 6.93029433 7.15526950 28.08550000 6.17093160 1.25992718 1.96957529 +16 +Lattice="5.5532188424135 5.5532188424135 -1.5724259366943e-17 5.5532188424135 -2.201396311372e-17 5.5532188424135 -1.2409869131016e-17 5.5532188424135 5.5532188424135" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2460.3175281607696 stress="0.023904235108615012 0.026312562694168956 0.008835431321306021 0.026312562694168956 0.011061045529229308 -0.031671849052109645 0.008835431321306021 -0.031671849052109645 -0.0028380253781728052" free_energy=-2460.3175281607696 pbc="T T T" +Si 0.06106797 0.09221339 -0.15683911 28.08550000 1.37504857 -1.31793075 2.93431000 +Si 1.33771674 1.31640360 1.61724078 28.08550000 -0.39951574 1.00750990 -0.79553222 +Si -0.28825540 3.09736815 2.70768767 28.08550000 1.85082272 -1.62296616 1.31974518 +Si 1.71818817 4.46064845 4.25123928 28.08550000 -1.10768856 -1.05845142 -1.11568315 +Si 2.81818403 -0.28467712 2.70849229 28.08550000 -1.88176878 2.03372354 2.21073062 +Si 4.23648015 1.26640649 4.18590440 28.08550000 -0.87984229 -0.11777503 -2.67650755 +Si 2.88736683 2.61922784 5.38071421 28.08550000 -1.88504128 0.78294101 0.24851897 +Si 3.90969457 4.18518071 6.69781861 28.08550000 1.93965665 -0.40487855 -0.51017114 +Si 2.76016124 2.76663654 0.09040835 28.08550000 -0.29583164 -0.62977063 -0.05977995 +Si 4.18323808 4.21861517 1.37263585 28.08550000 0.16014836 -0.11018231 -0.57419186 +Si 2.75488696 5.75090829 2.55361329 28.08550000 1.89808397 -1.36722239 1.57570569 +Si 4.34776167 6.55666786 4.34350488 28.08550000 -2.07204815 2.80951406 -1.48563712 +Si 5.53785453 2.73375399 2.81949677 28.08550000 -0.84923588 1.12740481 0.18767999 +Si 6.55789622 4.29932085 4.41242404 28.08550000 7.04230313 -8.98150212 -8.78927900 +Si 5.84200206 5.45924283 5.64471967 28.08550000 -5.81910005 6.05567187 7.50734446 +Si 6.86794461 6.99427139 6.90312744 28.08550000 0.92400895 1.79391393 0.02274706 +16 +Lattice="5.5421518263784 5.5421518263784 8.5308753973365e-33 5.5421518263784 -3.86383412307e-33 5.5421518263784 -9.8764072084106e-18 5.5421518263784 5.5421518263784" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2454.0190110040335 stress="-0.019388735655410917 0.01814463200370462 0.04533954422502469 0.01814463200370462 -0.00558423498869201 -0.01676372285819446 0.04533954422502469 -0.01676372285819446 -0.07263086300238103" free_energy=-2454.0190110040335 pbc="T T T" +Si -0.19096097 0.11251436 -0.00386049 28.08550000 0.78274458 -0.39247606 1.11119015 +Si 1.75482946 1.41490192 1.40146541 28.08550000 -3.30781287 2.62816156 -2.85629656 +Si 0.05580010 2.87932921 2.89589440 28.08550000 -0.89694989 -2.98219140 -1.18198856 +Si 1.40009306 4.02090309 4.19974443 28.08550000 -0.44870943 2.03606556 1.47593892 +Si 2.56579285 0.09057459 2.82879509 28.08550000 6.61099081 3.50151284 -2.29488720 +Si 3.96122959 1.83272312 4.55924607 28.08550000 8.51925377 -8.74355835 -9.35757403 +Si 2.89300027 2.81005299 5.66060914 28.08550000 -7.65591103 6.77831974 5.80367188 +Si 4.10927141 4.07468554 7.01863774 28.08550000 1.11252352 1.98083132 1.45097171 +Si 2.82555380 3.07743900 -0.17102221 28.08550000 0.31764231 -2.08578967 -0.16441690 +Si 3.89944561 4.07163574 1.54679507 28.08550000 2.47660685 -0.01428325 -0.69459148 +Si 2.41763079 5.37866715 2.59920011 28.08550000 0.66261698 1.43432613 0.92330139 +Si 4.25826289 6.50459005 4.05780334 28.08550000 -2.31405092 3.07312438 -2.18726391 +Si 6.07353992 2.13914240 2.69238125 28.08550000 -6.89453695 6.18340556 12.41506584 +Si 7.07828388 4.40077894 3.90806739 28.08550000 -5.24284847 -6.10531319 4.50935518 +Si 5.46230563 5.49645041 5.52072571 28.08550000 1.55015381 -1.53465931 1.17795398 +Si 6.85743995 7.11712976 6.70703583 28.08550000 4.72828692 -5.75747585 -10.13043066 +16 +Lattice="5.5532188424135 5.5532188424135 -1.5724259366943e-17 5.5532188424135 -2.201396311372e-17 5.5532188424135 -1.2409869131016e-17 5.5532188424135 5.5532188424135" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2460.80051334596 stress="0.004431947104639317 -0.03284525456272267 -0.01918031386283724 -0.03284525456272267 0.013493245214373194 0.0025377878179455304 -0.01918031386283724 0.0025377878179455304 0.012879915886447142" free_energy=-2460.80051334596 pbc="T T T" +Si 0.09175629 -0.00332958 0.28255769 28.08550000 0.43429763 0.93032975 -2.85277004 +Si 1.30257176 1.73978164 1.46906851 28.08550000 -2.42040331 -1.86397829 0.75737370 +Si -0.02685506 2.96054957 2.90496601 28.08550000 -0.18673562 -1.51174976 1.32817171 +Si 1.34943079 4.30988866 3.99233056 28.08550000 1.73909338 1.01824271 2.14307153 +Si 2.62062099 0.22111083 2.45137994 28.08550000 1.99805386 -2.29688675 2.24467741 +Si 4.14725615 1.33783066 4.00368813 28.08550000 0.03780421 0.50180400 0.89214553 +Si 2.56908027 2.44889183 5.97083139 28.08550000 2.93247835 2.72476458 -3.07265232 +Si 4.32029489 4.09074074 7.03908227 28.08550000 -3.28150997 0.92116634 -1.60127994 +Si 2.63032464 2.83011289 0.22699138 28.08550000 1.18819726 -0.63782872 -3.70483927 +Si 4.18827961 4.04417091 1.07123713 28.08550000 1.60076649 1.42464798 3.24228291 +Si 2.97009664 5.64861564 2.56515044 28.08550000 -0.31549569 -1.07069733 0.87408404 +Si 4.19795048 6.99147941 4.24103270 28.08550000 -0.50631063 -0.25288342 0.23784015 +Si 5.82921328 2.91633029 2.69078736 28.08550000 -3.95365597 -2.86564869 -2.29501293 +Si 7.02307052 3.89390133 4.09356161 28.08550000 1.54875539 4.07973567 1.74585281 +Si 5.56741784 5.44401802 5.60195159 28.08550000 -1.16432225 -1.73639809 -2.65677459 +Si 6.75167934 6.65809557 6.92757169 28.08550000 0.34898740 0.63538026 2.71782929 +16 +Lattice="5.5421518263784 5.5421518263784 8.5308753973365e-33 5.5421518263784 -3.86383412307e-33 5.5421518263784 -9.8764072084106e-18 5.5421518263784 5.5421518263784" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2459.8637403818507 stress="0.013036002691458262 -0.013556598094054184 0.015582053928492618 -0.013556598094054184 -0.0037672009468272473 -0.014584934691774512 0.015582053928492618 -0.014584934691774512 0.0030657284819537354" free_energy=-2459.8637403818507 pbc="T T T" +Si 0.26982146 0.20294220 -0.07897682 28.08550000 -4.28994983 -1.59737957 -0.65191322 +Si 1.22907469 1.25513193 1.40815982 28.08550000 4.73368135 -0.38629127 1.14706860 +Si 0.40402573 2.69394257 2.66229862 28.08550000 -3.19764418 2.79815107 2.98845692 +Si 1.33387292 4.35690007 4.24567543 28.08550000 -2.41150755 -5.43738971 1.09205600 +Si 2.88618536 -0.07750727 2.75148301 28.08550000 -1.48995066 -0.37851626 -0.66314175 +Si 4.14959372 1.19401441 4.14087603 28.08550000 0.10507121 1.39059706 0.41173208 +Si 2.77764631 2.79710896 5.28662561 28.08550000 0.31388438 -0.00425132 1.78938956 +Si 4.25857436 4.06052483 7.06162929 28.08550000 -0.25058280 -1.29159160 -1.13408993 +Si 2.47599039 2.94938925 0.36251793 28.08550000 1.37254483 0.69545126 -1.96274130 +Si 4.44405546 4.15752917 1.38632727 28.08550000 -1.86235643 0.35492767 0.34174588 +Si 2.67579622 5.33859546 3.18936476 28.08550000 5.95708549 4.71424690 -4.84123060 +Si 4.27881834 7.19099109 4.22971543 28.08550000 -1.13110694 -0.71262160 0.54390838 +Si 5.46407237 2.71119752 2.91106680 28.08550000 -0.17431436 -1.64216793 -2.24748968 +Si 6.73649627 4.18906969 3.86595831 28.08550000 1.81540295 0.61230538 2.68699148 +Si 5.34723740 5.29664233 5.44343525 28.08550000 0.75857029 1.73816495 -0.40461064 +Si 6.69025727 7.10504605 6.55536152 28.08550000 -0.24882802 -0.85363452 0.90386796 +16 +Lattice="5.5532188424135 5.5532188424135 -1.5724259366943e-17 5.5532188424135 -2.201396311372e-17 5.5532188424135 -1.2409869131016e-17 5.5532188424135 5.5532188424135" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2462.1823626366895 stress="0.02893941180673849 -0.013438155753781036 0.006119520914112503 -0.013438155753781036 0.020302302543564243 -0.011508188317702343 0.006119520914112503 -0.011508188317702343 0.01787285733144996" free_energy=-2462.1823626366895 pbc="T T T" +Si -0.06106797 -0.09221339 0.15683911 28.08550000 -0.19878715 0.69062658 -2.42619138 +Si 1.43889268 1.46020582 1.15936864 28.08550000 0.00200469 -1.87525952 0.59386311 +Si 0.28825540 2.45585069 2.84553118 28.08550000 -2.70552862 -1.68320171 -3.05801657 +Si 1.05842125 3.86917981 4.07858898 28.08550000 3.46187722 4.78854561 4.31398116 +Si 2.73503481 0.28467712 2.84472655 28.08550000 0.51466157 -1.24489342 -1.26649454 +Si 4.09334811 1.51020293 4.14392386 28.08550000 0.88636209 0.74820849 1.93023613 +Si 2.66585201 2.93399101 5.72572348 28.08550000 0.92811063 -0.59371785 -0.28986257 +Si 4.42013369 4.14464755 7.18522850 28.08550000 -1.35728277 0.63618347 -1.03024076 +Si 2.79305761 2.78658231 -0.09040835 28.08550000 0.10810640 1.72180065 1.89959783 +Si 4.14659018 4.11121310 1.40397358 28.08550000 -0.65240353 0.03517552 0.91207749 +Si 2.79833189 5.35552939 2.99960555 28.08550000 -0.94561342 0.76061612 -0.97527649 +Si 3.98206659 7.32637925 3.98632338 28.08550000 0.97941211 -3.57300879 -0.87307514 +Si 5.56858316 2.81946486 2.73372207 28.08550000 0.78587849 -0.83155106 0.29509270 +Si 7.32515088 4.03050741 3.91740422 28.08550000 -2.52924273 1.17589324 -0.41052701 +Si 5.26443562 5.64719485 5.46171801 28.08550000 1.58964338 -0.01428402 0.53693529 +Si 7.01510250 6.88877572 6.97991966 28.08550000 -0.86719863 -0.74113307 -0.15209952 +16 +Lattice="5.5421518263784 5.5421518263784 8.5308753973365e-33 5.5421518263784 -3.86383412307e-33 5.5421518263784 -9.8764072084106e-18 5.5421518263784 5.5421518263784" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2460.428840134368 stress="0.004974578291472099 -0.01107665420973042 -0.0373974803229882 -0.01107665420973042 0.01961552060151531 0.0017904074692452188 -0.0373974803229882 0.0017904074692452188 0.0029307593035029426" free_energy=-2460.428840134368 pbc="T T T" +Si 0.31957421 0.04881529 0.04116242 28.08550000 -2.09703413 0.01952316 0.75280382 +Si 1.67684429 1.43903573 1.62804666 28.08550000 -3.47497597 2.19538808 -2.65361805 +Si 0.15078467 3.00607051 2.85049044 28.08550000 0.23499625 -3.80839019 -0.97429819 +Si 1.39589635 4.21014517 4.01548965 28.08550000 0.50861459 0.81643451 3.95997703 +Si 2.93590567 0.18630236 2.68615076 28.08550000 0.43180700 -5.76282143 -0.37512215 +Si 3.98687219 1.09525550 4.21050315 28.08550000 3.41875931 3.60752687 3.26687036 +Si 2.59527955 2.98439686 5.58405216 28.08550000 -0.10262867 -2.74442992 -1.24109590 +Si 4.14659278 3.54953560 7.03837195 28.08550000 -0.97732360 3.50431380 -0.97842507 +Si 2.73620037 2.82117451 0.11233307 28.08550000 0.76687881 0.76868630 -1.72779827 +Si 4.21230757 4.08653422 1.42778968 28.08550000 -0.03994466 1.30744090 -0.04295131 +Si 2.57536959 5.56534712 2.90297539 28.08550000 3.12209515 2.13530294 -3.57229248 +Si 4.04278354 7.24200051 3.79094286 28.08550000 -0.85152878 -1.27807788 2.51392462 +Si 5.60972477 2.75095287 2.70079872 28.08550000 -0.19784433 -0.67458110 0.89112814 +Si 6.98013981 4.23598673 4.03732134 28.08550000 -0.82431983 -0.19547994 0.84847277 +Si 5.15865104 5.32216821 5.61343554 28.08550000 1.39243643 0.89549953 -0.94082577 +Si 6.89859187 6.87779708 6.78165447 28.08550000 -1.30998732 -0.78633564 0.27325041 +16 +Lattice="5.5421518263784 5.5421518263784 8.5308753973365e-33 5.5421518263784 -3.86383412307e-33 5.5421518263784 -9.8764072084106e-18 5.5421518263784 5.5421518263784" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2459.8957065463883 stress="-0.006121357229465574 -0.019035244949944546 0.017193420650813314 -0.019035244949944546 0.025385223440867598 -0.008774832914654642 0.017193420650813314 -0.008774832914654642 -0.01863033741459217" free_energy=-2459.8957065463883 pbc="T T T" +Si -0.31284592 0.06509852 -0.05997903 28.08550000 2.33791204 -1.05952331 0.92364077 +Si 1.23731527 1.61012505 1.34210715 28.08550000 0.19627441 -1.53526789 -0.40348964 +Si 0.17450427 2.66111274 3.19338158 28.08550000 -1.18085316 0.15677456 -2.54136446 +Si 1.56699630 4.12255045 4.08924637 28.08550000 0.12481034 2.92753746 0.77758257 +Si 2.56766064 -0.12392593 2.51364907 28.08550000 0.74740605 0.96465398 0.32439402 +Si 3.98193430 1.49612868 4.26058268 28.08550000 -0.41512877 -3.02698901 -2.03466379 +Si 2.65522171 2.63785677 5.50991631 28.08550000 4.88392454 5.38953916 -3.87022985 +Si 4.28036233 4.01926693 7.01412024 28.08550000 -0.08899925 -0.08788133 0.08304612 +Si 2.92032674 2.77722516 -0.05246936 28.08550000 -3.38798526 -1.64964316 -1.99154768 +Si 4.07302629 3.92698584 1.26670432 28.08550000 2.34666099 3.07026325 3.11090442 +Si 3.04547335 5.90348141 2.79167566 28.08550000 -4.55043369 -3.92125545 -5.04199673 +Si 4.18239298 6.78440815 4.18347847 28.08550000 3.79914168 1.85932896 4.83579426 +Si 5.38527416 2.44514802 2.82264254 28.08550000 0.54729632 3.05945022 -0.39830115 +Si 6.92439156 4.17285128 4.11008705 28.08550000 0.40289597 -1.58313104 -0.76632140 +Si 5.74527874 5.39231976 5.58810693 28.08550000 -1.15010379 1.39646252 1.05753482 +Si 6.99420554 7.53088544 6.84826828 28.08550000 -4.61281868 -5.96031943 5.93501823 +16 +Lattice="5.5421518263784 5.5421518263784 8.5308753973365e-33 5.5421518263784 -3.86383412307e-33 5.5421518263784 -9.8764072084106e-18 5.5421518263784 5.5421518263784" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2458.203874019089 stress="0.004137218490471259 0.0006950453611377593 0.002871079054528102 0.0006950453611377593 0.006889855204726216 -0.0159309538455763 0.002871079054528102 -0.0159309538455763 -0.03090335107684901" free_energy=-2458.203874019089 pbc="T T T" +Si 0.19096097 -0.11251436 0.00386049 28.08550000 -1.20837861 1.32229365 -2.10014465 +Si 1.01624645 1.35617400 1.36961050 28.08550000 3.84339885 -1.34568683 0.33046157 +Si -0.05580010 2.66282262 2.64625743 28.08550000 -1.22382812 3.77841241 1.98026748 +Si 1.37098285 4.29232465 4.11348330 28.08550000 2.01729111 -1.97730223 -1.93324612 +Si 2.97635898 -0.09057459 2.71335674 28.08550000 -5.81949214 -2.45697237 -1.67436354 +Si 4.35199814 0.93835279 3.75398167 28.08550000 3.37607051 4.66470380 3.23131921 +Si 2.64915156 2.73209883 5.42369452 28.08550000 0.67087177 -0.37556232 0.82741518 +Si 4.20395633 4.23854220 6.83674182 28.08550000 -0.21847769 -1.83855650 -1.24707809 +Si 2.71659802 2.46471283 0.17102221 28.08550000 -2.16549926 2.80811178 2.20627233 +Si 4.41378213 4.24159200 1.22428084 28.08550000 -5.11630443 1.77369297 -4.94451258 +Si 3.12452104 5.70563651 2.94295172 28.08550000 -1.15784358 -1.37296881 -0.52938473 +Si 4.05496485 7.35078951 4.25542440 28.08550000 3.24666072 -2.73294481 -1.69720574 +Si 5.01076373 3.40300943 2.84977058 28.08550000 3.20501939 -5.20026355 7.59401249 +Si 6.77709568 3.91244880 4.40516035 28.08550000 0.76217447 1.00239263 -1.20225116 +Si 5.62199802 5.58785324 5.56357794 28.08550000 -0.17239658 0.81078014 0.09801071 +Si 6.99793961 6.73824980 7.14834374 28.08550000 -0.03926589 1.13987003 -0.93957261 +16 +Lattice="5.5421518263784 5.5421518263784 8.5308753973365e-33 5.5421518263784 -3.86383412307e-33 5.5421518263784 -9.8764072084106e-18 5.5421518263784 5.5421518263784" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2458.0351027603106 stress="-0.014520663654416992 0.019392408286117057 0.06062044243561349 0.019392408286117057 0.013242588168678867 0.0020851360834132776 0.06062044243561349 0.0020851360834132776 -0.019856996070444277" free_energy=-2458.0351027603106 pbc="T T T" +Si 0.25396175 -0.42911259 -0.15149663 28.08550000 -14.36523110 8.21459065 13.33238813 +Si 1.37383673 1.20263152 1.31710369 28.08550000 -1.51462785 -1.11652441 2.73482865 +Si 0.09704673 2.80928478 3.13129144 28.08550000 -0.19349171 0.42785161 -2.19260820 +Si 1.43445279 4.57707193 4.27281276 28.08550000 13.17623655 -9.07688208 -11.47443059 +Si 2.88383917 0.03638896 2.86380068 28.08550000 -1.21539258 0.87840504 0.74668640 +Si 4.29095384 1.38789478 4.26192675 28.08550000 0.63023085 -0.95226383 -0.60073130 +Si 3.02498161 2.87132163 5.42250503 28.08550000 -1.38917190 0.75555773 1.37717205 +Si 4.10406711 4.33318533 7.04543423 28.08550000 1.56694311 -2.25473120 -0.16719755 +Si 2.29316189 2.58376465 -0.02151057 28.08550000 4.05192431 0.67346498 -1.02035461 +Si 4.19774400 4.10202326 1.21617980 28.08550000 -1.86295319 -1.13565548 0.29988113 +Si 2.48332521 5.37833069 2.56214688 28.08550000 3.13930123 0.83028505 -1.46524133 +Si 4.12500162 6.77011757 3.84516737 28.08550000 -1.04148625 0.03654309 1.76566290 +Si 5.39515593 2.81746767 2.76126026 28.08550000 2.09082929 0.07240843 0.08581160 +Si 7.07574814 4.18889845 4.25817112 28.08550000 -2.77040115 1.25551619 -1.10849512 +Si 5.31111691 5.77460258 5.73058979 28.08550000 1.51863106 -0.09944358 -1.41137775 +Si 7.07712485 7.01764705 6.90613566 28.08550000 -1.82134065 1.49087780 -0.90199388 +16 +Lattice="5.5421518263784 5.5421518263784 8.5308753973365e-33 5.5421518263784 -3.86383412307e-33 5.5421518263784 -9.8764072084106e-18 5.5421518263784 5.5421518263784" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2457.108531615971 stress="-0.024920635656540367 0.05529237343867504 -0.025239236370298374 0.05529237343867504 -0.014655632832867783 0.007540828997390247 -0.025239236370298374 0.007540828997390247 0.020092962593314036" free_energy=-2457.108531615971 pbc="T T T" +Si -0.26982146 -0.20294220 0.07897682 28.08550000 2.05499788 1.83548275 -1.63697456 +Si 1.54200122 1.51594399 1.36291610 28.08550000 -1.63720750 -0.14534806 -0.35690177 +Si -0.40402573 2.84820925 2.87985321 28.08550000 1.75374738 -0.00154163 -0.86557395 +Si 1.43720300 3.95632767 4.06755231 28.08550000 -0.88247124 0.52025552 0.69145345 +Si 2.65596646 0.07750727 2.79066881 28.08550000 0.91224127 -0.28468154 0.57044371 +Si 4.16363402 1.57706150 4.17235171 28.08550000 0.06703843 -1.23350421 0.20901937 +Si 2.76450551 2.74504287 5.79767804 28.08550000 -0.72960450 -0.74880422 -2.03915808 +Si 4.05465338 4.25270291 6.79375027 28.08550000 1.10729852 1.53366250 1.54633829 +Si 3.06616143 2.59276258 -0.36251793 28.08550000 -2.61001780 2.32646189 3.89116583 +Si 3.86917228 4.15569857 1.38474864 28.08550000 2.29582308 -3.53380281 -1.40730846 +Si 2.86635561 5.74570819 2.35278707 28.08550000 12.29296210 -11.33463663 9.16768341 +Si 4.03440940 6.66438847 4.08351231 28.08550000 3.18591173 -1.93404419 -1.27407570 +Si 5.62023128 2.83095430 2.63108503 28.08550000 -0.27535486 0.57746976 1.87286170 +Si 7.11888330 4.12415805 4.44726943 28.08550000 -1.49328409 1.06511315 -2.16817809 +Si 5.73706626 5.78766132 5.64086841 28.08550000 -0.58868234 -1.65269146 -0.20372213 +Si 7.16512230 6.75033352 7.30001804 28.08550000 -15.45339831 13.01060866 -7.99707302 +16 +Lattice="5.5421518263784 5.5421518263784 8.5308753973365e-33 5.5421518263784 -3.86383412307e-33 5.5421518263784 -9.8764072084106e-18 5.5421518263784 5.5421518263784" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2457.2933199032195 stress="-0.004669749942862144 -0.028364645101226944 -0.04601439011727865 -0.028364645101226944 0.0046725044158917525 -0.04628983742023946 -0.04601439011727865 -0.04628983742023946 -0.024421157880504783" free_energy=-2457.2933199032195 pbc="T T T" +Si 0.02706008 -0.15638191 -0.10574481 28.08550000 0.01718500 0.63626240 0.32501546 +Si 1.64692757 1.24643298 1.21270879 28.08550000 -1.02017387 0.59402484 0.50033153 +Si 0.06222873 2.93004444 2.97166013 28.08550000 -0.20053962 -1.93726192 -2.24464424 +Si 1.68780091 3.95018297 3.99094594 28.08550000 0.24408922 2.06000870 1.49812831 +Si 3.09412828 0.19573852 2.74249459 28.08550000 -0.63281713 -0.50814125 0.71424782 +Si 3.97377381 1.61548796 4.59105639 28.08550000 1.90834961 -1.89836242 -1.97997977 +Si 2.55386131 2.83506894 5.89189557 28.08550000 -0.62852596 -0.03833720 -0.37626397 +Si 4.27665127 4.00135420 6.90156778 28.08550000 0.02853744 1.64024398 0.94378022 +Si 2.92411364 3.12724626 0.07145938 28.08550000 -10.76368307 -10.45814449 -13.40946003 +Si 3.83208368 3.95868266 1.28455213 28.08550000 12.06535545 9.30644507 13.00665584 +Si 2.86286374 5.58071756 2.65602502 28.08550000 -0.71834719 0.37588216 0.44327103 +Si 4.13790767 7.14805351 4.17217993 28.08550000 -0.56098308 -0.37094050 -0.12580639 +Si 5.63343757 2.60267861 2.40585902 28.08550000 -2.77360295 3.29738602 3.55343241 +Si 6.73758320 4.00125038 4.28542526 28.08550000 -0.01445603 0.98476875 -1.31651124 +Si 5.36773434 5.69643291 5.54798250 28.08550000 -2.53854678 -3.81437572 -3.59603790 +Si 6.60336244 6.68852826 6.80145066 28.08550000 5.58815894 0.13054185 2.06384067 +16 +Lattice="5.5421518263784 5.5421518263784 8.5308753973365e-33 5.5421518263784 -3.86383412307e-33 5.5421518263784 -9.8764072084106e-18 5.5421518263784 5.5421518263784" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2459.8428205423675 stress="-0.008436950889689392 -0.016871147306349175 0.020186614676320706 -0.016871147306349175 0.0015241417430497757 0.02931402013876518 0.020186614676320706 0.02931402013876518 -0.0013836636185397663" free_energy=-2459.8428205423675 pbc="T T T" +Si -0.01205304 -0.01650896 -0.00721027 28.08550000 0.70972988 0.59252974 -0.25628884 +Si 1.48723145 1.36443865 1.39597472 28.08550000 -1.61309390 -2.71246366 1.49476531 +Si -0.07829119 2.55529273 2.64016346 28.08550000 0.51036088 1.70042862 -0.84797038 +Si 1.41536777 3.91384351 4.07040307 28.08550000 -6.61123069 1.94942041 -2.01751402 +Si 2.59988889 -0.22312634 3.02057312 28.08550000 7.31302614 7.13201097 -5.82164647 +Si 4.12283388 1.50186189 4.35645601 28.08550000 1.18468204 -1.28136812 -2.62147257 +Si 2.76760696 3.01420483 5.21922731 28.08550000 3.63136331 -2.53154978 5.95063280 +Si 4.05055746 4.15759812 6.97575269 28.08550000 0.97433521 0.72112526 -0.49032453 +Si 2.54784367 2.63498109 0.03208785 28.08550000 2.94468492 2.18983630 -2.65819975 +Si 3.98754384 4.36805932 1.28163707 28.08550000 0.32086724 -2.33937705 -0.84426799 +Si 2.69933993 5.21424473 2.90863191 28.08550000 1.08202278 2.92944033 -0.94252707 +Si 4.17252375 6.80775124 3.86898104 28.08550000 -0.87035929 -0.87619492 3.49524037 +Si 5.55779395 3.01599299 2.56666698 28.08550000 -1.02937507 -0.78665008 1.23342064 +Si 6.99048744 4.22285537 4.03109167 28.08550000 -6.72152253 -5.59985848 6.81395703 +Si 5.96333095 5.82450411 5.87287172 28.08550000 -3.07296985 -2.49238237 -2.79461529 +Si 7.14951255 7.06552499 7.18820992 28.08550000 1.24747944 1.40505283 0.30681102 +16 +Lattice="5.5421518263784 5.5421518263784 8.5308753973365e-33 5.5421518263784 -3.86383412307e-33 5.5421518263784 -9.8764072084106e-18 5.5421518263784 5.5421518263784" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2460.847700333888 stress="0.0011890141911141323 -0.0007776795520260002 -0.02601324329161822 -0.0007776795520260002 0.008802377644950725 -0.007844739188323666 -0.02601324329161822 -0.007844739188323666 -0.0025221791374444185" free_energy=-2460.847700333888 pbc="T T T" +Si 0.31284592 -0.06509852 0.05997903 28.08550000 -3.80692569 1.88203951 0.92292163 +Si 1.53376065 1.16095086 1.42896876 28.08550000 0.20897052 2.38104949 1.11697744 +Si -0.17450427 2.88103909 2.34877025 28.08550000 1.86497433 -1.93895834 2.70472026 +Si 1.20407961 4.19067729 4.22398137 28.08550000 1.05344111 -4.53328803 -1.68801636 +Si 2.97449118 0.12392593 3.02850275 28.08550000 -3.48739028 -3.27791222 -2.59436235 +Si 4.33129344 1.27494723 4.05264506 28.08550000 3.53805027 4.19668693 3.16092420 +Si 2.88693012 2.90429505 5.57438734 28.08550000 -1.85247466 -2.63262705 -1.50104137 +Si 4.03286541 4.29396080 6.84125932 28.08550000 -0.27159565 1.75639150 0.48953906 +Si 2.62182509 2.76492667 0.05246936 28.08550000 1.79857842 0.00283721 0.43388316 +Si 4.24020145 4.38624190 1.50437159 28.08550000 -0.36681697 -1.28270458 -1.44267913 +Si 2.49667847 5.18082225 2.75047617 28.08550000 3.31883519 0.69985196 2.03463346 +Si 4.13083476 7.07097142 4.12974927 28.08550000 -1.25768466 0.46938933 -1.38417239 +Si 5.69902950 3.09700381 2.71950929 28.08550000 -0.85860780 -3.20018341 -0.83640093 +Si 6.93098801 4.14037646 4.20314069 28.08550000 0.49007128 1.90772355 1.11379647 +Si 5.33902491 5.69198389 5.49619673 28.08550000 0.67788496 -1.24246424 -0.82500143 +Si 6.86117402 6.32449413 7.00711128 28.08550000 -1.04931064 4.81216839 -1.70572226 +16 +Lattice="5.5421518263784 5.5421518263784 8.5308753973365e-33 5.5421518263784 -3.86383412307e-33 5.5421518263784 -9.8764072084106e-18 5.5421518263784 5.5421518263784" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2455.268810253723 stress="-0.0010724081661940591 0.011582559089501763 -0.007696915802401369 0.011582559089501763 -0.04559387390142517 0.0571580698373962 -0.007696915802401369 0.0571580698373962 0.005789902308236076" free_energy=-2455.268810253723 pbc="T T T" +Si 0.16542546 -0.01996001 -0.07897744 28.08550000 -0.32638277 0.38428761 0.47217100 +Si 1.69195890 1.37994326 1.70287676 28.08550000 -6.65953992 10.46285475 -7.69194298 +Si -0.43440054 2.83773837 2.60982195 28.08550000 3.97572632 -2.81712684 2.68735478 +Si 1.63252603 3.88351832 3.98649684 28.08550000 -2.81266494 0.86531170 -0.34941780 +Si 2.49213528 -0.02120702 2.54949058 28.08550000 5.68515020 -9.27232577 7.41771761 +Si 3.78734106 1.39590106 4.50983851 28.08550000 2.25283964 -2.22886487 -2.26378096 +Si 2.76299442 2.91900867 5.71057955 28.08550000 -0.62667939 0.52501617 -0.31285440 +Si 4.21385124 4.21184607 6.83171482 28.08550000 -6.99332438 -2.72939231 3.57224440 +Si 2.93357798 2.88645228 -0.37658316 28.08550000 -0.29612115 0.07176386 2.08697289 +Si 4.17951892 4.45715281 1.56761726 28.08550000 1.73292376 -1.95309092 -2.37970532 +Si 2.57874158 5.48551008 2.64479538 28.08550000 1.26046325 0.59226029 2.52412238 +Si 4.55588708 6.91626820 4.35073968 28.08550000 -1.75662985 -0.07574753 -0.96848647 +Si 5.62188067 2.78442978 2.51253621 28.08550000 -0.59208957 -0.03696346 0.99779344 +Si 6.63812941 4.15316027 4.26583602 28.08550000 0.71266556 -0.55056162 -0.95984525 +Si 5.41196410 5.41962352 5.99275431 28.08550000 6.04462641 5.49353617 -5.49300729 +Si 7.18998667 6.73213259 6.64198100 28.08550000 -1.60096344 1.26904276 0.66066372 +16 +Lattice="5.5421518263784 5.5421518263784 8.5308753973365e-33 5.5421518263784 -3.86383412307e-33 5.5421518263784 -9.8764072084106e-18 5.5421518263784 5.5421518263784" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2457.4721498498907 stress="-0.0019354763821379083 -0.030167906777943662 0.019002191273589254 -0.030167906777943662 0.004715657826688945 0.03289575323493215 0.019002191273589254 0.03289575323493215 0.005042521959535765" free_energy=-2457.4721498498907 pbc="T T T" +Si 0.16965673 -0.16427368 -0.03861262 28.08550000 -0.56014464 2.48538074 0.04072396 +Si 1.44574383 1.84050848 1.47600745 28.08550000 -3.46964915 -3.75072292 4.33704139 +Si -0.27062013 2.72807136 2.92541396 28.08550000 5.49442783 -0.11462312 1.23691683 +Si 1.22762734 4.16294114 3.79441099 28.08550000 -0.52947524 -0.58694556 2.10610755 +Si 2.74867446 0.08595733 2.84600177 28.08550000 1.00752044 -0.26200209 0.32738473 +Si 4.27905557 1.64256430 4.26616431 28.08550000 -0.28521967 -0.41886175 -0.47360671 +Si 2.47276519 2.97934675 5.40562349 28.08550000 1.77199219 -1.76612107 1.40132962 +Si 4.45107857 3.80422153 7.04733158 28.08550000 -5.19509615 5.32709838 -5.92718305 +Si 2.69731793 2.30092718 0.00736613 28.08550000 5.07859638 1.34129102 -3.67241560 +Si 3.99627283 4.42734159 1.17699630 28.08550000 0.02687368 -1.65417241 0.93310860 +Si 2.73210909 5.51097526 3.02956333 28.08550000 -0.69256391 -0.33396753 -4.05588535 +Si 4.17719948 6.84270473 3.77565663 28.08550000 -1.10636084 -3.06629655 5.62391501 +Si 5.55884394 2.95251352 2.63363191 28.08550000 -0.19198247 -0.19204109 0.56424966 +Si 7.37960801 4.03766386 4.53616490 28.08550000 -2.30298077 2.41123424 -1.93194128 +Si 5.41388544 5.39767578 5.52074471 28.08550000 1.73492562 -0.06209934 0.41715480 +Si 6.94229999 6.87237914 7.01905342 28.08550000 -0.78086382 0.64284931 -0.92690016 +16 +Lattice="5.5476853343959 5.5476853343959 1.0671265915485e-32 5.5476853343959 7.9808909170545e-33 5.5476853343959 -1.1143138169713e-17 5.5476853343959 5.5476853343959" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2450.097025055428 stress="-0.016795858376873224 -0.032354958363452445 0.021711674577047018 -0.032354958363452445 -0.08788697095570337 -0.028540931375121856 0.021711674577047018 -0.028540931375121856 0.00667225183538718" free_energy=-2450.097025055428 pbc="T T T" +Si -0.13439612 -0.49924402 -0.17281561 28.08550000 1.01188206 1.67156053 -0.51410570 +Si 1.33024559 1.44332241 0.99636962 28.08550000 -0.05024244 -0.68770349 0.88577742 +Si -0.01300942 2.81240864 2.94657914 28.08550000 1.37145443 -0.22240813 -0.49446170 +Si 1.99354967 4.34106050 3.69209011 28.08550000 -15.82735703 -17.34732300 6.23161426 +Si 2.72892451 0.03272529 2.63086648 28.08550000 0.36497554 0.80298584 0.00543531 +Si 4.25722985 1.50783099 4.33704362 28.08550000 -1.86113336 -1.56497365 1.08399276 +Si 2.52516804 2.65303530 5.95307584 28.08550000 1.27061217 0.26710548 -1.08884212 +Si 4.57083099 4.41278839 7.13708648 28.08550000 -1.55317151 -0.08897945 -0.64692863 +Si 3.07548674 2.91632650 -0.31059704 28.08550000 -6.31331929 12.15834068 9.68051744 +Si 3.88422238 4.34414340 1.45898751 28.08550000 1.28409940 -1.17383842 0.54335405 +Si 3.08253106 5.56186405 3.30628941 28.08550000 11.21452909 10.79788826 -9.37161714 +Si 3.71051458 7.05536095 4.39232233 28.08550000 9.07512961 -7.00367076 -4.49348761 +Si 5.48652887 2.76569829 2.98214923 28.08550000 0.51469165 0.53959844 -2.07672936 +Si 7.05823473 4.14440125 4.21801799 28.08550000 -0.59661240 0.55307488 -2.20489448 +Si 5.39788542 5.49149451 5.11951642 28.08550000 -0.93634973 -0.54962240 0.50261081 +Si 6.52290645 6.49363689 6.78987181 28.08550000 1.03081232 1.84796520 1.95776493 +16 +Lattice="5.5421518263784 5.5421518263784 8.5308753973365e-33 5.5421518263784 -3.86383412307e-33 5.5421518263784 -9.8764072084106e-18 5.5421518263784 5.5421518263784" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2461.3573730833973 stress="-0.004264842407509764 0.008307490657297814 0.004288714507099701 0.008307490657297814 0.02253434385522328 0.007850248134382884 0.004288714507099701 0.007850248134382884 0.012003075305355252" free_energy=-2461.3573730833973 pbc="T T T" +Si 0.16218632 -0.06058791 -0.05704986 28.08550000 -1.42581038 1.91557955 0.77074318 +Si 1.55113868 1.56853088 1.14387713 28.08550000 -2.14102879 -3.09303268 3.18259912 +Si 0.01434667 2.72084473 2.90559828 28.08550000 2.78842330 -3.04993405 -0.83360125 +Si 1.21073704 4.14262456 4.01305861 28.08550000 2.17661260 1.89343696 0.10528873 +Si 2.83817634 0.07413236 2.77345127 28.08550000 0.17324607 0.50121624 0.53892944 +Si 4.39382632 1.83183290 4.23747302 28.08550000 -0.37130534 -4.64664694 0.48184324 +Si 2.75305662 2.86728165 5.14648548 28.08550000 -1.35668653 0.00866230 3.36696881 +Si 3.92427781 3.55648862 7.47681713 28.08550000 -3.37957981 3.27560980 -3.37899874 +Si 2.74701542 2.78945529 -0.10270640 28.08550000 2.09640858 1.95884042 -1.74734945 +Si 4.14412836 4.16180638 1.20718433 28.08550000 0.52742761 0.15471459 1.68037273 +Si 2.66572909 5.63478082 2.69875406 28.08550000 1.84762864 -1.91131924 0.50627412 +Si 4.09183885 6.98967082 4.05498236 28.08550000 -0.16229086 -2.10782685 1.52884888 +Si 5.66139667 2.73677462 2.82638636 28.08550000 1.86347692 2.82272953 -2.66723178 +Si 6.97174395 4.37493646 4.37012993 28.08550000 -0.59968718 -0.38565750 -1.40687677 +Si 5.25224726 5.10753660 5.77284315 28.08550000 -0.02941573 1.63320275 0.26241450 +Si 7.03967286 6.92540948 6.95423342 28.08550000 -2.00741961 1.03042511 -2.39022447 +16 +Lattice="5.5421518263784 5.5421518263784 8.5308753973365e-33 5.5421518263784 -3.86383412307e-33 5.5421518263784 -9.8764072084106e-18 5.5421518263784 5.5421518263784" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2460.0913519035203 stress="0.025839711490752912 0.008128449910373292 -0.0041858808473276676 0.008128449910373292 -0.005735731005320452 -0.029125797815075294 -0.0041858808473276676 -0.029125797815075294 -0.001823461145600515" free_energy=-2460.0913519035203 pbc="T T T" +Si -0.05357174 -0.04834620 -0.29587220 28.08550000 -2.74094017 2.77325585 2.91815088 +Si 1.24955876 1.48853491 1.33664853 28.08550000 0.85164140 -2.15547942 -1.49225720 +Si 0.25086543 3.12560240 2.46202359 28.08550000 -1.93445736 -0.07275939 0.98995081 +Si 1.29019553 4.17492177 4.27460321 28.08550000 3.08917654 -1.37543861 -1.50305043 +Si 2.69313938 0.02514508 2.54954002 28.08550000 -1.08211200 0.14770268 2.26183747 +Si 3.98446274 1.56561580 4.14037463 28.08550000 0.83835008 -1.47379076 -1.32816451 +Si 2.77893428 2.80456930 5.71735195 28.08550000 -3.43321225 -3.03936065 -3.58178242 +Si 3.88008590 4.15002180 6.73673576 28.08550000 4.55266721 3.99091023 3.06838892 +Si 3.14908182 2.45574923 0.21171178 28.08550000 -2.21371542 -1.32603486 -2.34014607 +Si 3.71034470 4.10134150 1.45004217 28.08550000 3.38881933 0.51864266 -2.02957918 +Si 3.12663681 5.39742508 2.99243802 28.08550000 -3.12799557 2.26176702 2.02014735 +Si 4.55085360 6.81795219 4.15737171 28.08550000 -1.61077528 3.80922400 -3.59977345 +Si 5.29936371 2.73361786 2.46684075 28.08550000 0.93729796 0.28889326 1.96452976 +Si 6.97997215 3.90669106 4.45981793 28.08550000 -0.34862461 0.81131750 -1.06873429 +Si 5.43015095 5.70823919 5.61866608 28.08550000 3.77981932 -3.72639951 3.51898142 +Si 7.10144422 7.01443729 7.14322435 28.08550000 -0.94593943 -1.43245025 0.20150095 +16 +Lattice="5.5421518263784 5.5421518263784 8.5308753973365e-33 5.5421518263784 -3.86383412307e-33 5.5421518263784 -9.8764072084106e-18 5.5421518263784 5.5421518263784" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2457.354030812665 stress="0.005867945710741637 0.0010476179089275869 0.029605076122227094 0.0010476179089275869 0.020219668352676003 -0.024781075689706902 0.029605076122227094 -0.024781075689706902 -0.004995695918032428" free_energy=-2457.354030812665 pbc="T T T" +Si 0.37601203 -0.58667512 -0.17794879 28.08550000 -4.53181196 4.94433723 9.18929739 +Si 1.30311895 1.47022923 1.27241691 28.08550000 1.70152416 -1.38303468 -0.50145227 +Si -0.23317060 2.55228862 2.69167872 28.08550000 1.61849604 1.15033236 -1.18996643 +Si 1.24440627 4.33064453 3.80659624 28.08550000 1.32526868 -6.02522384 -6.14937470 +Si 2.94336198 -0.06371386 2.91867319 28.08550000 0.29220330 0.91975712 -1.64669873 +Si 4.12465418 1.07666887 4.78887381 28.08550000 -0.06506845 0.57103172 -1.33665943 +Si 2.62959913 2.96505364 5.43659964 28.08550000 0.36181643 -0.68603279 1.00136213 +Si 4.38226548 4.10516045 6.75622496 28.08550000 -1.94905506 1.04579105 0.05271944 +Si 3.10553456 2.90712911 -0.21910130 28.08550000 -3.00025006 1.45811089 2.29966534 +Si 3.97240029 4.55725009 1.28022024 28.08550000 1.67408715 -1.49397392 -1.22814063 +Si 2.99224657 5.28323034 3.17660503 28.08550000 -0.53941872 -1.16659228 -3.31909615 +Si 3.95095263 6.87302608 4.03179042 28.08550000 0.90677074 3.34615753 0.35515959 +Si 5.30985828 2.59436829 2.92043771 28.08550000 0.44370966 0.43371836 0.35688300 +Si 7.01783237 4.49889419 4.33978287 28.08550000 -0.59656072 -1.56913858 -0.58630381 +Si 5.33874784 5.84783841 5.31536779 28.08550000 3.06973618 -1.84322100 3.27089954 +Si 6.96369830 7.01012539 7.08330084 28.08550000 -0.71144737 0.29798057 -0.56829478 +16 +Lattice="5.5421518263784 5.5421518263784 8.5308753973365e-33 5.5421518263784 -3.86383412307e-33 5.5421518263784 -9.8764072084106e-18 5.5421518263784 5.5421518263784" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2455.4016290163454 stress="-0.020522660385932888 0.009209121495656176 -0.0514691648735791 0.009209121495656176 -0.00975634347087164 0.020618148784292634 -0.0514691648735791 0.020618148784292634 -0.0157932301940959" free_energy=-2455.4016290163454 pbc="T T T" +Si -0.37601203 0.58667512 0.17794879 28.08550000 -0.22084747 -1.46655311 -0.36960764 +Si 1.46795697 1.30084669 1.49865901 28.08550000 -5.39716660 1.63664906 -0.98695958 +Si 0.23317060 2.98986321 2.85047311 28.08550000 -1.13557757 -0.75647407 0.24870975 +Si 1.52666964 3.98258321 4.50663150 28.08550000 -0.97254212 2.03688163 -1.03578843 +Si 2.59878985 0.06371386 2.62347864 28.08550000 2.15501996 -2.69102528 4.29496889 +Si 4.18857356 1.69440705 3.52435393 28.08550000 -1.53353831 -1.46523516 2.46279669 +Si 2.91255270 2.57709819 5.64770402 28.08550000 1.37737594 0.12488645 -0.60293782 +Si 3.93096226 4.20806729 7.09915461 28.08550000 2.61375052 -1.57065887 -1.07171471 +Si 2.43661727 2.63502271 0.21910130 28.08550000 3.73966358 1.93578097 -2.83210454 +Si 4.34082745 3.75597765 1.49085567 28.08550000 -5.42112516 4.04371580 -4.38559359 +Si 2.54990525 5.80107331 2.36554679 28.08550000 6.12703001 -4.79088531 5.94313212 +Si 4.36227511 6.98235348 4.28143732 28.08550000 -0.74206433 -0.30405094 -0.15004701 +Si 5.77444537 2.94778353 2.62171412 28.08550000 0.17412513 -5.31630746 -3.19865489 +Si 6.83754719 3.81433355 3.97344487 28.08550000 5.06067785 5.07768929 6.73064223 +Si 5.74555581 5.23646524 5.76893586 28.08550000 -2.27011488 -0.53478868 -2.01983753 +Si 6.89168127 6.84525418 6.77207873 28.08550000 -3.55466654 4.04037568 -3.02700367 +16 +Lattice="5.5421518263784 5.5421518263784 8.5308753973365e-33 5.5421518263784 -3.86383412307e-33 5.5421518263784 -9.8764072084106e-18 5.5421518263784 5.5421518263784" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2460.9132333725947 stress="-0.0027232556686058048 -0.006504228980581094 -0.021281976784428166 -0.006504228980581094 0.014226853197925469 -0.006801712067778758 -0.021281976784428166 -0.006801712067778758 0.0121573257950133" free_energy=-2460.9132333725947 pbc="T T T" +Si -0.16218632 0.06058791 0.05704986 28.08550000 1.48778039 -1.57007575 0.02400613 +Si 1.21993723 1.20254504 1.62719878 28.08550000 0.38576985 1.49982627 -1.95939861 +Si -0.01434667 2.82130710 2.63655355 28.08550000 -0.44415884 1.42683239 1.17582588 +Si 1.56033887 4.17060318 4.30016913 28.08550000 -1.40808648 -0.91229475 0.37925494 +Si 2.70397548 -0.07413236 2.76870056 28.08550000 -1.21387152 -2.88086191 -3.33899238 +Si 3.91940142 0.93924301 4.07575472 28.08550000 2.48829432 4.70919622 3.07092942 +Si 2.78909520 2.67487018 5.93781817 28.08550000 1.79269317 1.63531080 -2.96808350 +Si 4.38894993 4.75673911 6.37856244 28.08550000 -2.56762288 -3.14693637 3.20057550 +Si 2.79513641 2.75269654 0.10270640 28.08550000 -0.77775998 -0.74072452 0.14511589 +Si 4.16909938 4.15142136 1.56389158 28.08550000 -0.82140111 0.57260935 -2.84675571 +Si 2.87642273 5.44952283 2.84339777 28.08550000 -1.35739667 1.19223620 0.74692397 +Si 4.22138889 6.86570875 4.25824538 28.08550000 -2.40482911 2.67861303 -2.29107682 +Si 5.42290698 2.80537721 2.71576546 28.08550000 -0.36669561 -3.25547858 0.93075450 +Si 6.88363562 3.93829128 3.94309781 28.08550000 1.51927255 1.23759792 2.24100948 +Si 5.83205640 5.97676705 5.31146050 28.08550000 2.09829423 -3.05520353 -2.67033125 +Si 6.81570671 6.92997009 6.90114615 28.08550000 1.58971743 0.60935324 4.16024257 +16 +Lattice="5.5421518263784 5.5421518263784 8.5308753973365e-33 5.5421518263784 -3.86383412307e-33 5.5421518263784 -9.8764072084106e-18 5.5421518263784 5.5421518263784" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2455.8960183562835 stress="-0.02384639117499324 -0.0039278785402210485 0.023856490909435136 -0.0039278785402210485 0.014281024500841092 -0.028531749798356498 0.023856490909435136 -0.028531749798356498 -0.010749790076883599" free_energy=-2455.8960183562835 pbc="T T T" +Si -0.07548551 -0.47607942 -0.22694797 28.08550000 -7.61930340 3.91223165 5.60905943 +Si 1.35096257 1.63737192 1.25135817 28.08550000 -1.24716088 -1.95074427 1.46878508 +Si -0.04259887 2.63570131 3.18675994 28.08550000 1.02854846 1.79281632 -2.32440938 +Si 1.42948664 4.70799891 4.22626553 28.08550000 5.45210644 -4.52072511 -3.54733709 +Si 2.57847962 0.02724806 2.70389417 28.08550000 0.61496596 -0.39693076 0.04349972 +Si 4.16245763 1.50370658 4.06643289 28.08550000 2.68894603 -3.05745119 -2.55228779 +Si 2.76587841 2.58683250 5.15224441 28.08550000 -2.22052190 2.97262921 2.97667921 +Si 4.12480351 3.92939968 6.82350976 28.08550000 -0.19099028 0.81728863 0.49991732 +Si 2.93589879 2.66469945 0.00884278 28.08550000 -0.51359893 0.42325860 -0.40560052 +Si 3.82190235 4.23152525 1.45338858 28.08550000 3.49377022 -2.50630129 -2.15011584 +Si 3.04507632 5.44823434 2.98404633 28.08550000 -4.52430897 -2.28341468 -4.03476219 +Si 4.05104612 6.67458375 4.08399383 28.08550000 1.29905679 6.45601988 2.24195513 +Si 5.61785583 2.94256029 2.75873457 28.08550000 0.38827642 -0.56047143 0.02108305 +Si 6.88347023 4.10170599 4.55186669 28.08550000 -0.65069966 1.19503922 -1.85875329 +Si 5.41673960 5.96921261 5.43679916 28.08550000 4.08525943 -3.71928270 4.42383617 +Si 7.35554502 6.83681705 6.96032942 28.08550000 -2.08434548 1.42603792 -0.41154902 +16 +Lattice="5.5960854350113 5.5960854350113 2.773929567943e-33 5.5960854350113 -4.9974918271642e-18 5.5960854350113 -1.2453714583215e-18 5.5960854350113 5.5960854350113" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2457.4892590072354 stress="-0.00172338195885809 0.01757721055960537 0.001458034390339183 0.01757721055960537 -0.01180199877419387 -0.0030335929632749757 0.001458034390339183 -0.0030335929632749757 0.0010191550209549707" free_energy=-2457.4892590072354 pbc="T T T" +Si -0.22559696 0.13725215 -0.06746261 28.08550000 1.12314166 -0.67983283 0.41142226 +Si 1.46300499 1.28068764 1.41781499 28.08550000 -1.29990372 0.39194616 -0.65898633 +Si -0.16967645 2.63249494 2.82705283 28.08550000 1.47872857 -1.58115283 0.32246390 +Si 1.56269631 4.08428805 3.68562464 28.08550000 -3.95986287 -2.32180151 2.86494241 +Si 2.90922549 -0.04831372 2.74886385 28.08550000 -2.54930942 -0.11611693 0.64528775 +Si 4.09861680 1.44713273 3.96453196 28.08550000 2.39289842 -2.65036226 -0.34941394 +Si 3.12286123 2.98328324 4.94916014 28.08550000 -1.59318971 2.78899743 3.78296712 +Si 4.14882028 4.05260085 7.29290463 28.08550000 0.32699315 0.06146453 -3.61408139 +Si 2.63679809 2.86275853 0.13807031 28.08550000 0.31636678 0.67828014 -0.60859734 +Si 3.95988761 4.53226399 1.62813755 28.08550000 4.64715396 -4.98325422 -5.90116709 +Si 2.83505534 5.52717149 2.91178532 28.08550000 -1.15389283 0.82149959 3.35069167 +Si 4.27725433 6.45718366 4.11497562 28.08550000 1.72751236 3.86830743 2.22798067 +Si 5.54929286 2.85917555 2.86475125 28.08550000 0.36786058 0.62908363 -0.96004399 +Si 6.79837496 4.33618637 4.18425160 28.08550000 1.08692356 0.09397845 1.34624631 +Si 5.64647478 5.92207232 5.81087487 28.08550000 1.17239551 -2.09745836 1.31884580 +Si 7.34776471 6.89461655 7.48951739 28.08550000 -4.08381601 5.09642235 -4.17855731 +16 +Lattice="5.5476853343959 5.5476853343959 1.0671265915485e-32 5.5476853343959 7.9808909170545e-33 5.5476853343959 -1.1143138169713e-17 5.5476853343959 5.5476853343959" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2456.9691301475777 stress="-0.017705752634320407 0.0009420297761259457 0.018595447422883802 0.0009420297761259457 0.005652178656755675 -0.011033500798933227 0.018595447422883802 -0.011033500798933227 0.020035118659692267" free_energy=-2456.9691301475777 pbc="T T T" +Si -0.14419640 -0.10559783 0.44605519 28.08550000 1.66009521 0.68188329 -3.96750394 +Si 0.93347271 1.55015526 1.39486478 28.08550000 3.14209884 -1.18360938 -0.94115204 +Si 0.01227910 2.72102582 2.92305308 28.08550000 -2.26638961 0.96070965 -0.32260634 +Si 1.14449936 4.19301409 4.01434044 28.08550000 -0.95409600 2.25897789 2.11333569 +Si 2.78223429 -0.00496091 2.62144271 28.08550000 -3.26552182 3.27899080 0.50072825 +Si 4.56483132 0.92415902 3.72281703 28.08550000 0.52460557 1.23819750 1.24383773 +Si 2.71793814 2.83810331 4.80397768 28.08550000 1.73717302 -1.46915018 1.57467905 +Si 4.16445969 4.29000646 7.30265270 28.08550000 3.02349900 -2.16523187 -3.53963047 +Si 2.56389342 2.48047420 -0.17901380 28.08550000 -2.96051289 2.01211316 2.51236884 +Si 3.85451338 4.22686349 1.08920404 28.08550000 -2.59522727 -2.44470898 3.04768588 +Si 3.02680384 5.21537750 3.41189900 28.08550000 1.29361325 1.16019717 -1.73722007 +Si 4.32258108 7.35708517 4.54847055 28.08550000 2.37088489 -2.80036890 -1.35768232 +Si 5.46844961 3.03377303 2.81410768 28.08550000 0.13286432 -0.74409807 -0.92446352 +Si 7.30176155 4.10333655 3.98526150 28.08550000 -2.70104719 0.28729249 0.76387294 +Si 5.52475378 5.63258614 5.44410440 28.08550000 1.45263213 -1.08127228 1.56164098 +Si 7.23857848 7.02145206 7.13361635 28.08550000 -0.59467147 0.01007770 -0.52789118 +16 +Lattice="5.5421518263784 5.5421518263784 8.5308753973365e-33 5.5421518263784 -3.86383412307e-33 5.5421518263784 -9.8764072084106e-18 5.5421518263784 5.5421518263784" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2458.38438154755 stress="-0.002011683469290397 0.005083839054979885 -0.013357357878245865 0.005083839054979885 0.020975312120465137 -0.014926489347445908 -0.013357357878245865 -0.014926489347445908 -0.0006436285312517426" free_energy=-2458.38438154755 pbc="T T T" +Si 0.07548551 0.47607942 0.22694797 28.08550000 -3.75115486 -4.53281341 -3.50248137 +Si 1.42011334 1.13370399 1.51971774 28.08550000 4.24191957 3.73609668 2.71562046 +Si 0.04259887 2.90645051 2.35539189 28.08550000 0.23367394 -2.21217327 1.65228034 +Si 1.34158927 3.60522883 4.08696221 28.08550000 0.78606104 2.22463206 0.62075942 +Si 2.96367220 -0.02724806 2.83825766 28.08550000 -1.09527733 1.48674861 0.52895305 +Si 4.15077011 1.26736933 4.24679485 28.08550000 -0.25305825 2.25427354 1.12037233 +Si 2.77627342 2.95531933 5.93205924 28.08550000 -1.22946192 -2.03047624 -1.71552279 +Si 4.18842423 4.38382806 7.03186980 28.08550000 -0.51453610 -1.12114880 -0.86967229 +Si 2.60625304 2.87745237 -0.00884278 28.08550000 0.96980441 -0.14473022 0.03980530 +Si 4.49132539 4.08170249 1.31768733 28.08550000 -2.10978911 1.28717675 -0.88224678 +Si 2.49707551 5.63606931 2.55810550 28.08550000 1.07137661 -0.83613919 1.14134893 +Si 4.26218162 7.18079582 4.22923391 28.08550000 -0.19819091 -0.77821686 -0.54276501 +Si 5.46644782 2.59959153 2.78341726 28.08550000 -1.33553560 2.04685648 2.46039451 +Si 6.97190933 4.21152175 3.76136105 28.08550000 -1.24706009 -1.90900807 2.33240679 +Si 5.66756405 5.11509104 5.64750450 28.08550000 1.35554676 2.75071807 -2.49058774 +Si 6.49983455 7.01856252 6.89505015 28.08550000 3.07568211 -2.22179665 -2.60866514 +16 +Lattice="5.5960854350113 5.5960854350113 2.773929567943e-33 5.5960854350113 -4.9974918271642e-18 5.5960854350113 -1.2453714583215e-18 5.5960854350113 5.5960854350113" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2454.605752922207 stress="-0.023829864336815592 -0.0010063008134834665 0.047255739295955335 -0.0010063008134834665 0.028910948918765868 -0.01175517273269053 0.047255739295955335 -0.01175517273269053 -0.015260698741705015" free_energy=-2454.605752922207 pbc="T T T" +Si 0.04882583 -0.26249601 -0.04839546 28.08550000 -1.71475557 2.52009346 1.10105743 +Si 1.08741211 1.57171395 1.30849620 28.08550000 -1.28043507 -2.57578690 -0.73407822 +Si -0.10878459 2.11325763 3.01804356 28.08550000 5.30815398 3.63976156 -4.19865408 +Si 1.18333375 4.30639216 4.04003334 28.08550000 2.13908889 -1.60294396 -2.39408036 +Si 2.45760540 -0.02357352 2.24252713 28.08550000 -1.60309411 1.52487267 3.47859197 +Si 4.07113674 1.34648737 4.33493457 28.08550000 0.64651776 0.18341555 -1.12904543 +Si 2.51989750 2.83125507 5.32788845 28.08550000 0.90617321 0.57717074 0.66504230 +Si 4.01134129 4.48093723 7.04214773 28.08550000 3.44721654 -2.68822201 -2.65250579 +Si 2.60502342 2.52769841 0.13400344 28.08550000 1.30615278 2.72326666 -0.02368295 +Si 4.27190796 4.01873418 1.24729612 28.08550000 0.03029608 -0.06782750 1.73808396 +Si 3.55839088 5.43822393 3.20083729 28.08550000 -1.52485698 -0.45607487 -0.88158524 +Si 4.14131005 7.46541128 4.32212827 28.08550000 -4.63991656 -2.96404250 5.03366610 +Si 5.84117183 3.23681971 3.15251176 28.08550000 -6.27014661 -5.23639475 -5.30098600 +Si 7.20309688 4.08431424 4.24782905 28.08550000 4.57822629 4.59912961 3.31102572 +Si 5.79012997 5.73191791 5.40640237 28.08550000 -0.45433346 0.29498780 1.06052476 +Si 7.27905533 7.09376081 6.98417054 28.08550000 -0.87428690 -0.47140533 0.92662608 +16 +Lattice="5.5960854350113 5.5960854350113 2.773929567943e-33 5.5960854350113 -4.9974918271642e-18 5.5960854350113 -1.2453714583215e-18 5.5960854350113 5.5960854350113" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2455.8442983600435 stress="-0.00014965970127536957 -0.004915816200173796 -0.020600703788438444 -0.004915816200173796 -0.020268330709532413 -0.022169835257638486 -0.020600703788438444 -0.022169835257638486 0.008109168599166036" free_energy=-2455.8442983600435 pbc="T T T" +Si 0.02081040 0.04382839 -0.51126462 28.08550000 -1.73386376 -2.87558112 0.08364236 +Si 0.82525636 1.50423319 0.75644712 28.08550000 1.93603165 2.80071780 3.16512436 +Si -0.20522704 2.90175259 3.16629776 28.08550000 -0.84157322 -0.77704676 -2.43629993 +Si 1.48725201 4.09814055 3.98469690 28.08550000 -1.72374595 0.92927689 -0.27220783 +Si 2.87274979 0.27635781 3.16492334 28.08550000 -3.61789587 -4.78252511 -4.38395528 +Si 3.97169729 1.54013006 4.28737596 28.08550000 6.47864045 0.03758233 -0.41100009 +Si 2.66745450 2.78925368 5.17735377 28.08550000 -1.02356695 1.79159479 6.17198215 +Si 4.22281357 4.24282190 7.04630675 28.08550000 -0.89134129 0.06992501 0.44819341 +Si 2.75289513 2.64257353 -0.00483921 28.08550000 0.65585061 0.64246493 -0.22557342 +Si 4.35103223 4.32730826 1.51183301 28.08550000 -0.54330186 -0.67629679 -0.83404811 +Si 2.67110314 5.69245366 3.04918785 28.08550000 3.89126944 -1.10987503 0.18076552 +Si 4.59208913 6.61467609 4.25191127 28.08550000 -1.90746027 1.01436343 0.18662789 +Si 5.83478492 2.58854288 2.90959834 28.08550000 -5.02848815 -2.60562507 -2.78841353 +Si 6.70539152 4.02438971 3.96530762 28.08550000 4.31514073 5.34643616 4.89717883 +Si 5.80175947 5.54365116 5.84952879 28.08550000 0.97684487 -0.63717849 0.37391861 +Si 7.38899195 7.13074091 7.35618968 28.08550000 -0.94254044 0.83176729 -4.15593468 +16 +Lattice="5.5476853343959 5.5476853343959 1.0671265915485e-32 5.5476853343959 7.9808909170545e-33 5.5476853343959 -1.1143138169713e-17 5.5476853343959 5.5476853343959" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2455.436264481543 stress="-0.01931069225290535 -0.007240591437162972 0.052359777819819014 -0.007240591437162972 -0.015291916102707243 0.03676303336850181 0.052359777819819014 0.03676303336850181 -0.03874441763446653" free_energy=-2455.436264481543 pbc="T T T" +Si 0.22556733 -0.03076357 0.18488869 28.08550000 1.54118529 3.96290295 2.18206771 +Si 1.62849107 1.48669422 1.54053869 28.08550000 -4.44947264 4.33746408 -2.93531145 +Si -0.04722562 2.98124444 2.67273069 28.08550000 -0.06991061 -0.29804587 1.99301887 +Si 1.48931963 4.74767796 4.29640794 28.08550000 -0.36948809 -5.53778203 -0.32011828 +Si 2.56377280 0.18774210 2.72131791 28.08550000 3.46682840 -3.20334509 4.83243177 +Si 4.54539808 1.03439659 4.25210719 28.08550000 -3.31751055 0.96806918 -0.50281624 +Si 2.72718635 2.41506907 5.61956345 28.08550000 6.00879038 7.32700600 -5.67662160 +Si 3.74337223 4.17462102 7.17986014 28.08550000 1.76917966 -1.50249379 -2.37127647 +Si 2.72649569 2.80638543 0.04155929 28.08550000 -0.78148756 2.11090832 -0.85606524 +Si 4.43040026 4.15518988 0.89853574 28.08550000 -3.57387268 -3.71511931 4.19170593 +Si 2.66550788 5.42125219 2.78430571 28.08550000 4.08465368 2.12599015 -3.41170677 +Si 3.93512603 7.00351017 4.34195649 28.08550000 2.01895435 -1.34023095 -2.37903940 +Si 5.48404774 2.38868488 2.76105284 28.08550000 1.85237644 2.47159063 -1.97840574 +Si 6.65189785 4.55327177 4.06365411 28.08550000 2.76696333 -4.81856272 -3.19781233 +Si 5.47335132 5.37794723 5.46868117 28.08550000 -3.90750647 3.07749217 4.34053346 +Si 7.23414470 6.77392996 6.64969328 28.08550000 -7.03968292 -5.96584396 6.08941580 +16 +Lattice="5.5476853343959 5.5476853343959 1.0671265915485e-32 5.5476853343959 7.9808909170545e-33 5.5476853343959 -1.1143138169713e-17 5.5476853343959 5.5476853343959" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2457.615646495436 stress="-0.012160998425719447 -0.05820660590400032 0.040246523593279446 -0.05820660590400032 -0.00688618257402007 0.03839735403273591 0.040246523593279446 0.03839735403273591 -0.005777048100764571" free_energy=-2457.615646495436 pbc="T T T" +Si 0.01415483 -0.01325108 0.31311929 28.08550000 5.03252144 6.10874278 -7.72505648 +Si 1.33264951 1.54093250 1.49807356 28.08550000 -1.69962000 -1.77303863 1.68555813 +Si -0.16368561 2.85921410 2.88656043 28.08550000 4.85345131 6.04819022 -5.31649001 +Si 1.42106632 3.96309514 4.15089181 28.08550000 -0.24405734 1.15223678 1.38328433 +Si 2.67863573 -0.17856736 2.49634621 28.08550000 0.25396611 1.98448666 0.90752844 +Si 4.00822363 1.34130898 3.94652208 28.08550000 0.97781674 0.07542305 1.28939639 +Si 2.82239662 2.76683998 5.60726496 28.08550000 -0.72110058 -1.95071676 -0.93136771 +Si 4.20064539 4.22797260 6.78015508 28.08550000 -0.09515935 -1.31408798 0.71372691 +Si 2.51506653 2.60415452 0.12129958 28.08550000 3.61421560 2.98758737 -2.92020107 +Si 4.53683779 4.40829702 1.39034900 28.08550000 -6.60833409 -7.60561357 6.88818864 +Si 2.42857802 5.74062525 3.04793039 28.08550000 1.20185933 0.33753879 -1.15251934 +Si 4.38096987 7.10666589 3.83662280 28.08550000 -6.48924033 -7.33876623 6.12662429 +Si 5.81371533 2.73514299 3.12329832 28.08550000 -1.04814901 -0.49804479 -1.85069340 +Si 7.08066867 4.38510059 4.21284343 28.08550000 0.26609040 -2.07308456 0.67169761 +Si 5.50689122 5.48068605 5.43351097 28.08550000 -2.05752707 0.44027827 -2.70158892 +Si 6.90003949 6.50863618 6.63206541 28.08550000 2.76326763 3.41886807 2.93191245 +16 +Lattice="5.5476853343959 5.5476853343959 1.0671265915485e-32 5.5476853343959 7.9808909170545e-33 5.5476853343959 -1.1143138169713e-17 5.5476853343959 5.5476853343959" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2453.811897545403 stress="-0.021963249780417884 -0.009277983321396378 -0.010924240035425442 -0.009277983321396378 -0.018921393398054084 -0.013248097114738082 -0.010924240035425442 -0.013248097114738082 0.01130435731351135" free_energy=-2453.811897545403 pbc="T T T" +Si 0.14419640 0.10559783 -0.44605519 28.08550000 -0.60434370 0.91936580 2.04241027 +Si 1.84036996 1.22368740 1.37897788 28.08550000 -2.17175938 1.91932977 -2.02116216 +Si -0.01227910 2.82665952 2.62463225 28.08550000 0.71771495 -0.94006678 0.60076524 +Si 1.62934331 4.12851391 4.30718756 28.08550000 -0.06079168 -0.50026750 -1.51303942 +Si 2.76545105 0.00496091 2.92624262 28.08550000 0.70448328 -1.01117012 1.96029387 +Si 3.75669668 1.84968365 4.59871097 28.08550000 2.42429236 -2.86657043 -4.05603447 +Si 2.82974719 2.70958203 6.29139299 28.08550000 -7.38679315 -4.62940281 -0.26673112 +Si 4.15706831 4.03152154 6.56656064 28.08550000 5.53522044 5.95824943 3.90684107 +Si 2.98379191 3.06721114 0.17901380 28.08550000 -1.08804199 -0.99748568 -0.64328383 +Si 4.46701462 4.09466452 1.68463862 28.08550000 -1.05216893 2.21337603 -1.81108710 +Si 2.52088149 5.87999317 2.13578633 28.08550000 5.27791369 -4.62603184 3.79193025 +Si 3.99894693 6.51212816 3.77305745 28.08550000 1.02918995 1.57057660 0.70853200 +Si 5.62692106 2.51391230 2.73357765 28.08550000 -1.00562605 0.88109313 3.55271018 +Si 6.56745179 4.21819145 4.33626650 28.08550000 4.23943563 -2.96021361 -3.21142530 +Si 5.57061689 5.46278453 5.65126627 28.08550000 -4.33615204 0.36328556 -1.76736137 +Si 6.63063486 6.84776127 6.73559699 28.08550000 -2.22257312 4.70593272 -1.27335785 +16 +Lattice="5.5476853343959 5.5476853343959 1.0671265915485e-32 5.5476853343959 7.9808909170545e-33 5.5476853343959 -1.1143138169713e-17 5.5476853343959 5.5476853343959" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2455.903475363804 stress="0.003859016714480848 0.02204680212898266 -0.05279682087385016 0.02204680212898266 -0.011766190624808963 0.033084893716298566 -0.05279682087385016 0.033084893716298566 -0.014113919803711539" free_energy=-2455.903475363804 pbc="T T T" +Si 0.02728066 0.36448079 0.11650738 28.08550000 0.85412174 -2.94122858 1.55688599 +Si 1.60202021 1.28225554 1.81722158 28.08550000 -8.42665781 10.60644084 -13.13847862 +Si 0.03102153 2.81580050 2.62787202 28.08550000 -2.19640521 -1.88052642 -5.86924736 +Si 0.87297718 3.79695347 4.11406662 28.08550000 4.19895078 4.39897746 6.68734100 +Si 2.45353868 0.24824644 2.93406288 28.08550000 10.30009081 -11.63444757 11.52049114 +Si 4.41057222 1.40598219 4.15262566 28.08550000 -2.78317156 0.75332267 -0.82750928 +Si 2.89644011 2.82540368 5.49543684 28.08550000 -1.27256132 -0.81162269 -0.04266591 +Si 4.16384334 4.21340547 6.87732858 28.08550000 -0.23929797 1.56839116 -0.67509712 +Si 2.90586223 2.55342388 -0.11502348 28.08550000 1.51325539 -0.24181302 2.31185879 +Si 4.19681532 4.23395138 1.40874003 28.08550000 -0.54421306 0.08859533 0.42689259 +Si 2.54900849 5.30748137 3.29538808 28.08550000 0.32129636 0.47409419 -2.55300924 +Si 4.24175189 7.00965173 3.73926538 28.08550000 -2.96527200 -0.58068750 0.60438021 +Si 5.60743923 2.94551492 2.99514466 28.08550000 -0.31933024 -0.68923073 -3.05770290 +Si 7.08972776 3.90789653 4.33995664 28.08550000 -0.22937222 2.16329686 -0.86903877 +Si 5.56857722 5.65787789 4.81293802 28.08550000 1.53702627 -1.19465612 3.75467188 +Si 6.85997728 6.90852755 6.86532243 28.08550000 0.25153976 -0.07890587 0.17022760 +16 +Lattice="5.5960854350113 5.5960854350113 2.773929567943e-33 5.5960854350113 -4.9974918271642e-18 5.5960854350113 -1.2453714583215e-18 5.5960854350113 5.5960854350113" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2450.86980739266 stress="-0.03326117999019348 0.01123733180312422 -0.05182265557904545 0.01123733180312422 -0.022891507191395787 0.02569005178947755 -0.05182265557904545 0.02569005178947755 -0.02939389985662381" free_energy=-2450.86980739266 pbc="T T T" +Si -0.04882583 0.26249601 0.04839546 28.08550000 1.38128067 -1.62112911 0.94921476 +Si 1.71063061 1.22632876 1.48954652 28.08550000 0.07087734 1.17473162 -0.31003956 +Si 0.10878459 3.48282781 2.57804187 28.08550000 8.89071133 -4.13939941 7.78657809 +Si 1.61470897 4.08773599 4.35409481 28.08550000 -1.08581927 1.68160146 -0.13719458 +Si 3.13848004 0.02357352 3.35355830 28.08550000 -5.04564949 -4.75975182 -3.71222991 +Si 4.32299142 1.45155535 4.05919359 28.08550000 1.72746839 3.27826369 5.02001688 +Si 3.07618793 2.76483036 5.86428242 28.08550000 -3.55660412 -2.85401034 -3.35086599 +Si 4.38278686 3.91319092 6.94806586 28.08550000 -6.13145154 4.48686574 -3.17395687 +Si 2.99106201 3.06838703 -0.13400344 28.08550000 -0.77826469 -1.18923470 -0.00351290 +Si 4.12222019 4.37539398 1.55074659 28.08550000 -0.24595738 0.40865473 -0.86834303 +Si 2.03769455 5.75394694 2.39524815 28.08550000 9.85652642 -11.94256959 10.25187055 +Si 4.25281810 6.52480231 4.07199988 28.08550000 -1.35695932 1.48573508 -0.60317848 +Si 5.35099904 2.35926572 2.44357368 28.08550000 -2.12303312 6.06564467 1.28065335 +Si 6.78711671 4.30981392 4.14629911 28.08550000 1.00480484 -0.90949662 0.27969180 +Si 5.40204090 5.46025296 5.78576850 28.08550000 0.89346039 0.62473409 -1.91342677 +Si 6.71115826 6.89645278 7.00604305 28.08550000 -3.50139096 8.20936026 -11.49527761 +16 +Lattice="5.5476853343959 5.5476853343959 1.0671265915485e-32 5.5476853343959 7.9808909170545e-33 5.5476853343959 -1.1143138169713e-17 5.5476853343959 5.5476853343959" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2457.4832999863734 stress="0.020076435755136384 0.0029224958844141185 -0.012697202508816476 0.0029224958844141185 -0.01104451869105166 -0.001707773278356978 -0.012697202508816476 -0.001707773278356978 0.0030290021748922953" free_energy=-2457.4832999863734 pbc="T T T" +Si 0.13439612 0.49924402 0.17281561 28.08550000 -1.48401218 -1.97312187 -1.28208494 +Si 1.44359708 1.33052026 1.77747305 28.08550000 0.78644568 -0.64954369 0.07509575 +Si 0.01300942 2.73527669 2.60110619 28.08550000 -1.44418965 3.12281300 0.29685905 +Si 0.78029300 3.98046751 4.62943789 28.08550000 0.74663678 -0.19443890 -0.52277700 +Si 2.81876083 -0.03272529 2.91681885 28.08550000 -1.57047812 -3.69541669 -1.69723711 +Si 4.06429815 1.26601167 3.98448438 28.08550000 3.85380281 2.15781038 1.38097908 +Si 3.02251729 2.89465003 5.14229483 28.08550000 -3.86168376 -1.24278306 -2.82011317 +Si 3.75069701 3.90873961 6.73212686 28.08550000 3.52205929 3.21155077 4.69053876 +Si 2.47219860 2.63135884 0.31059704 28.08550000 2.05846321 1.85477014 -2.31278542 +Si 4.43730562 3.97738460 1.31485516 28.08550000 -2.98422977 2.89966413 -3.25971550 +Si 2.46515427 5.53350662 2.24139592 28.08550000 1.78269440 -3.73071717 1.97793755 +Si 4.61101342 6.81385239 3.92920567 28.08550000 -1.61225932 -1.68496009 2.02669980 +Si 5.60884180 2.78198705 2.56553610 28.08550000 0.61425736 -1.63910344 3.50970591 +Si 6.81097861 4.17712675 4.10351001 28.08550000 -0.08820092 -0.17310800 1.74784336 +Si 5.69748525 5.60387616 5.97585425 28.08550000 -0.17394824 -0.24540331 -1.09034158 +Si 7.34630688 7.37557645 7.07934153 28.08550000 -0.14535783 1.98198806 -2.72060428 +16 +Lattice="5.5960854350113 5.5960854350113 2.773929567943e-33 5.5960854350113 -4.9974918271642e-18 5.5960854350113 -1.2453714583215e-18 5.5960854350113 5.5960854350113" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2455.6328484953465 stress="0.007839230242264449 -0.013030493745399047 -0.003967359320312097 -0.013030493745399047 0.018194212518237565 -0.012916642193508581 -0.003967359320312097 -0.012916642193508581 -0.01585107412771767" free_energy=-2455.6328484953465 pbc="T T T" +Si -0.39724897 0.40131563 0.12546665 28.08550000 2.40962910 -1.96963700 1.29258636 +Si 1.52028407 1.59053712 1.32424001 28.08550000 -4.34297447 -5.64237013 0.85434569 +Si 0.49910384 2.68706177 2.73591311 28.08550000 -4.32063904 2.42502255 1.77913368 +Si 1.06079481 4.07746631 4.34556316 28.08550000 1.60794681 1.31830407 1.41707146 +Si 2.61075849 0.39675181 2.82458799 28.08550000 -3.99143474 -5.42023762 -4.15277146 +Si 3.87269388 1.01323289 4.15231611 28.08550000 4.50661464 3.52322066 2.63028837 +Si 3.10093096 2.67644375 5.45688695 28.08550000 -1.86452696 2.02917269 1.10861981 +Si 4.10997295 4.16474518 7.08357720 28.08550000 0.92206340 -0.09568103 0.08395552 +Si 2.74093357 2.52478468 0.15646407 28.08550000 6.47271894 4.74893314 -5.35052730 +Si 3.88821420 4.42647172 1.26600365 28.08550000 -0.14870309 -1.39990111 1.18508828 +Si 2.47410563 5.41672030 2.89372020 28.08550000 0.33460927 1.48726977 -0.14362336 +Si 4.50964551 7.21770858 4.25220764 28.08550000 -0.13907945 -1.75541706 -0.01968848 +Si 5.21514457 2.63110550 2.73208095 28.08550000 0.22428478 1.25859920 0.04235712 +Si 7.20129708 3.76973348 4.10434869 28.08550000 -0.74799972 -0.29267844 -1.37990179 +Si 6.45387600 5.49672159 5.35768507 28.08550000 -1.47426924 1.78274968 0.93200534 +Si 7.10034775 7.47005403 7.14979289 28.08550000 0.55175976 -1.99734938 -0.27893949 +16 +Lattice="5.5960854350113 5.5960854350113 2.773929567943e-33 5.5960854350113 -4.9974918271642e-18 5.5960854350113 -1.2453714583215e-18 5.5960854350113 5.5960854350113" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2453.159647895109 stress="-0.049759555279869035 0.009352354093195792 0.061099720742765304 0.009352354093195792 -0.023927189050528406 -0.030965785798853458 0.061099720742765304 -0.030965785798853458 0.003500017062955269" free_energy=-2453.159647895109 pbc="T T T" +Si 0.22559696 -0.13725215 0.06746261 28.08550000 -8.62529507 9.29131130 7.06364740 +Si 1.33503773 1.51735508 1.38022772 28.08550000 1.13187673 -0.74229444 0.28741385 +Si 0.16967645 2.96359050 2.76903260 28.08550000 -1.23906267 1.34894905 0.70580689 +Si 1.23534641 4.30984010 4.70850352 28.08550000 8.96169511 -9.36600031 -9.09243931 +Si 2.68685995 0.04831372 2.84722158 28.08550000 1.65057827 0.54797355 -0.43452620 +Si 4.29551135 1.35090999 4.42959620 28.08550000 -0.95423047 0.08069484 -0.84014548 +Si 2.47322421 2.61280219 6.24301073 28.08550000 10.64024107 7.88764507 -3.42573523 +Si 4.24530788 4.34152731 6.69730896 28.08550000 -3.06587541 -2.34648307 4.59004411 +Si 2.95928735 2.73332690 -0.13807031 28.08550000 -8.03058760 4.14538673 8.48648661 +Si 4.43424054 3.86186416 1.16990517 28.08550000 -0.74791307 2.32268622 1.18027363 +Si 2.76103010 5.66499938 2.68430012 28.08550000 0.23549248 0.15010126 0.42559007 +Si 4.11687383 7.53302993 4.27915253 28.08550000 8.15158269 -7.53065717 -9.31476079 +Si 5.64287801 2.73690988 2.73133418 28.08550000 0.35504826 -1.12444007 1.37991310 +Si 7.19183863 4.05794178 4.20987655 28.08550000 -1.22239807 0.48325837 -1.62153175 +Si 5.54569609 5.27009855 5.38129600 28.08550000 1.76395723 2.95989068 -2.59564507 +Si 6.64244887 7.09559704 6.50069619 28.08550000 -9.00510922 -8.10802177 3.20560818 +16 +Lattice="5.5960854350113 5.5960854350113 2.773929567943e-33 5.5960854350113 -4.9974918271642e-18 5.5960854350113 -1.2453714583215e-18 5.5960854350113 5.5960854350113" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2454.9067746338646 stress="-0.025073049830845344 -0.007200192499395388 0.038548850049364355 -0.007200192499395388 -0.01160551303141516 -0.00912740546244447 0.038548850049364355 -0.00912740546244447 0.030923550545732804" free_energy=-2454.9067746338646 pbc="T T T" +Si -0.08466326 -0.28510385 -0.11325986 28.08550000 -0.05039028 1.46986752 -0.26507353 +Si 1.41013662 1.46329456 1.05014234 28.08550000 -2.06388361 -1.58388128 1.72283321 +Si 0.09634781 2.86489734 3.04008184 28.08550000 4.46420841 2.42628291 -4.60885738 +Si 1.72356655 4.11847650 4.04952190 28.08550000 -4.56519337 -4.21736502 5.41049622 +Si 3.06522040 0.22345001 2.42218716 28.08550000 -1.77651527 0.92591543 1.56338702 +Si 3.83582280 1.45460408 4.40098885 28.08550000 1.28626684 -0.16156092 -0.38131670 +Si 2.44798939 2.65589405 6.22455863 28.08550000 2.02596755 1.52276693 -2.06946959 +Si 4.36473184 4.26054172 7.07759241 28.08550000 0.49705825 -1.10038688 -1.30204493 +Si 3.06342664 2.71897357 0.41635318 28.08550000 -0.05802131 -0.43520111 -3.29674170 +Si 3.93737695 4.29968813 1.58817768 28.08550000 3.75499609 -0.41755409 -1.72119876 +Si 2.95338473 5.36044388 3.12764941 28.08550000 2.59158530 6.25292356 -0.94336396 +Si 4.14443530 7.48199685 3.82366408 28.08550000 -4.42074571 -3.49905615 3.84925582 +Si 5.42091819 2.73303341 2.74048988 28.08550000 0.30925331 -0.42250115 1.20331843 +Si 6.91419328 4.50956989 4.08684383 28.08550000 9.34590919 -8.00263328 -5.56958683 +Si 5.61461261 5.57799257 4.78764749 28.08550000 -9.18754595 7.25234040 6.39456332 +Si 7.05335450 6.52310163 7.23821554 28.08550000 -2.15294971 -0.00995660 0.01379937 +16 +Lattice="5.801917626543 5.801917626543 1.2245245509546e-18 5.801917626543 -2.0408742515911e-18 5.801917626543 9.037450752094e-18 5.801917626543 5.801917626543" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2427.518906585733 stress="-0.04926466829221613 0.08805683012586252 0.055700953604733545 0.08805683012586252 -0.05221929969530901 -0.09295061054179944 0.055700953604733545 -0.09295061054179944 -0.08249187644837777" free_energy=-2427.518906585733 pbc="T T T" +Si 0.01782461 -0.12827085 -0.01046386 28.08550000 0.42655295 0.42525634 -0.30109469 +Si 1.98716566 1.63993208 1.44885450 28.08550000 -0.77713597 -0.32679672 0.26802670 +Si -0.35297982 2.74158747 2.79261294 28.08550000 1.83569692 1.44369369 -1.54179490 +Si 1.88409239 4.10345329 4.33340428 28.08550000 -1.68812049 0.82431392 -0.73625569 +Si 2.47802514 0.12267405 3.46100108 28.08550000 0.88633844 -0.07132446 -1.07400994 +Si 4.71537095 1.94844878 4.22559328 28.08550000 -0.58558442 -1.40644791 0.76638928 +Si 2.85265130 2.70083143 5.98276297 28.08550000 1.14985542 0.12552203 -1.64563455 +Si 3.74951947 4.37812139 7.28858179 28.08550000 1.11193859 1.06534815 1.58314389 +Si 3.75727810 2.28780757 -0.60992138 28.08550000 -44.50520907 45.79640369 50.89731236 +Si 3.75711796 4.36571354 1.73488509 28.08550000 0.43232790 -0.36928548 -0.49823505 +Si 2.47604765 6.29123957 2.48873517 28.08550000 7.10144493 -5.82032492 7.29133272 +Si 4.46463367 7.35153698 4.38657226 28.08550000 42.67132683 -45.67464807 -48.73115592 +Si 6.39283844 2.78945219 2.56924080 28.08550000 -2.43456495 3.80518968 3.49333467 +Si 7.02367544 4.12681485 4.71914562 28.08550000 0.64402508 0.30800684 -0.36877383 +Si 5.68195963 6.16012052 6.12105411 28.08550000 -4.95046031 -4.59321325 -3.18763025 +Si 7.13395570 7.13971341 7.08711761 28.08550000 -1.31843160 4.46830674 -6.21495454 +16 +Lattice="5.5960854350113 5.5960854350113 2.773929567943e-33 5.5960854350113 -4.9974918271642e-18 5.5960854350113 -1.2453714583215e-18 5.5960854350113 5.5960854350113" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2456.731889333647 stress="0.0001845496929837379 -0.03126785967443381 0.058515106883316424 -0.03126785967443381 0.0009144850458298655 0.02206149265180724 0.058515106883316424 0.02206149265180724 0.012682511985991901" free_energy=-2456.731889333647 pbc="T T T" +Si 0.18782353 -0.01362427 -0.12423230 28.08550000 -0.40075784 -0.12376879 -1.36050230 +Si 1.37725385 1.31030874 1.26171815 28.08550000 0.76491089 0.23980756 2.12999721 +Si -0.39756201 2.77680274 3.40945809 28.08550000 9.10820377 8.08384492 -8.14204004 +Si 1.69848934 4.07177312 3.72252937 28.08550000 -1.83190275 -0.91928224 2.33842600 +Si 2.99738063 -0.02986074 2.87380473 28.08550000 -1.56453887 -0.27252999 -0.38038134 +Si 3.96132282 1.51425201 4.51732510 28.08550000 3.66222606 -3.26313147 -3.38373626 +Si 2.64705981 2.65509129 5.66909396 28.08550000 2.13799386 6.88808451 -2.82166483 +Si 4.35758277 4.05131180 6.86392262 28.08550000 -1.38971723 -0.58415283 2.24452083 +Si 2.80718027 2.78449519 0.19419816 28.08550000 -0.91501061 2.13458432 0.47293205 +Si 4.66081610 4.49689307 1.59401553 28.08550000 -0.59884925 -1.40080820 -0.80634499 +Si 2.94938768 5.65495217 2.65822451 28.08550000 0.17365051 1.32195812 -0.05427264 +Si 4.01933070 7.27344051 4.27118975 28.08550000 -7.06410248 -9.01720652 5.22267200 +Si 5.46888265 2.42813469 2.46367355 28.08550000 -1.57608621 1.82860633 2.73197242 +Si 6.63267666 4.26986846 4.12584967 28.08550000 2.15697683 -1.20381671 -1.26510872 +Si 5.45164029 5.54487237 5.56544994 28.08550000 0.51429647 1.89294588 -0.09701801 +Si 7.14158923 7.17214320 6.89463352 28.08550000 -3.17729313 -5.60513490 3.17054861 +16 +Lattice="5.5960854350113 5.5960854350113 2.773929567943e-33 5.5960854350113 -4.9974918271642e-18 5.5960854350113 -1.2453714583215e-18 5.5960854350113 5.5960854350113" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2455.490898953007 stress="0.0037396562165311663 0.038629647924899535 -0.019306101464522676 0.038629647924899535 -0.02395289746547142 -0.023648069116861462 -0.019306101464522676 -0.023648069116861462 0.006179201163087344" free_energy=-2455.490898953007 pbc="T T T" +Si -0.18782353 0.01362427 0.12423230 28.08550000 -2.38401449 1.47756591 1.55715929 +Si 1.42078887 1.48773398 1.53632457 28.08550000 6.32413952 -9.02373815 -6.93883654 +Si 0.39756201 2.81928269 2.18662735 28.08550000 -9.20714342 10.87942540 7.16110635 +Si 1.09955337 4.32235504 4.67159879 28.08550000 3.32318601 -2.58684599 -3.11748362 +Si 2.59870480 0.02986074 2.72228070 28.08550000 1.84380515 0.10397747 1.34277300 +Si 4.43280533 1.28379071 3.87680306 28.08550000 -0.67073447 0.84557025 1.43400423 +Si 2.94902562 2.94099415 5.52307691 28.08550000 -0.95423973 -0.92751954 0.20540157 +Si 4.03654539 4.34281635 7.12629096 28.08550000 1.96832805 -1.28321700 -1.91439942 +Si 2.78890516 2.81159024 -0.19419816 28.08550000 0.93783403 -7.57891035 -0.61971247 +Si 3.73331205 3.89723508 1.20402718 28.08550000 3.96959193 4.69659730 5.29778935 +Si 2.64669776 5.53721870 2.93786093 28.08550000 -0.20330792 -1.08403518 -0.29639343 +Si 4.37479745 6.71677307 4.12293841 28.08550000 -0.55450133 1.54430892 -0.97947176 +Si 5.72328822 3.16795074 3.13241188 28.08550000 -2.14970240 -2.08225389 -2.92472442 +Si 7.35753692 4.12425969 4.26827848 28.08550000 -2.98071019 4.30328435 -1.21122868 +Si 5.74053058 5.64729850 5.62672093 28.08550000 -0.97041351 -2.06715688 -0.44734623 +Si 6.84862436 6.81807039 7.09558007 28.08550000 1.70788276 2.78294711 1.45136277 +16 +Lattice="5.5960854350113 5.5960854350113 2.773929567943e-33 5.5960854350113 -4.9974918271642e-18 5.5960854350113 -1.2453714583215e-18 5.5960854350113 5.5960854350113" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2456.109195871715 stress="0.008900620516340076 -0.04461787229126739 -0.015025650376511797 -0.04461787229126739 -0.03325291657110466 -0.011938804267997732 -0.015025650376511797 -0.011938804267997732 0.025328297664922356" free_energy=-2456.109195871715 pbc="T T T" +Si -0.04254541 -0.22441464 -0.13007026 28.08550000 3.41669009 2.00014416 -0.84604436 +Si 1.14236273 1.32086478 1.92800323 28.08550000 -0.54311674 0.09313513 -0.67266357 +Si -0.04306859 3.24341230 3.08023176 28.08550000 0.01136222 -1.05789246 -0.59105058 +Si 1.94900625 4.28319223 4.09753333 28.08550000 -2.00616286 -0.81077372 1.67641991 +Si 2.80758882 -0.07381559 3.16453588 28.08550000 -0.50808777 -0.06915676 -3.30975174 +Si 4.29370789 1.18123474 4.13026220 28.08550000 0.65268944 1.80355942 1.94807418 +Si 2.73649878 2.83812990 6.02314257 28.08550000 -5.45694037 -11.32186416 -7.43262049 +Si 3.56551767 4.28546506 6.66155571 28.08550000 8.23754392 12.51116648 6.36772589 +Si 2.49960920 3.03823030 -0.57375702 28.08550000 3.62931929 -3.04757352 2.79501355 +Si 4.33056721 4.09633058 1.06980275 28.08550000 -2.31051051 -2.31915584 1.27035017 +Si 3.13403685 5.48486900 2.55553902 28.08550000 -0.36379129 1.22514915 -0.43958381 +Si 4.52389560 6.66683647 4.05380003 28.08550000 0.16459637 1.60112953 -0.04783203 +Si 5.55889912 2.83191572 2.94506845 28.08550000 -1.62426689 -0.77493254 -1.82164482 +Si 6.75483392 4.34847125 4.04121248 28.08550000 -1.53367947 1.50169983 -0.14741060 +Si 5.84882028 5.51721777 5.77282241 28.08550000 -2.33623928 0.12898299 0.35697890 +Si 6.90112404 7.12291449 7.14117181 28.08550000 0.57059335 -1.46361716 0.89403966 +16 +Lattice="5.5960854350113 5.5960854350113 2.773929567943e-33 5.5960854350113 -4.9974918271642e-18 5.5960854350113 -1.2453714583215e-18 5.5960854350113 5.5960854350113" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2456.0655022811948 stress="-0.010377936217886515 0.0057568486318807805 -0.03807875331897792 0.0057568486318807805 0.013916515903256295 -0.006615326059441949 -0.03807875331897792 -0.006615326059441949 -0.010420171471007173" free_energy=-2456.0655022811948 pbc="T T T" +Si 0.09197643 0.63643557 0.00215944 28.08550000 -6.01741951 -4.73644040 -8.23282826 +Si 1.15578948 1.06146065 1.46778145 28.08550000 5.46005398 5.26932004 6.55096738 +Si 0.19883126 2.69456369 3.05037240 28.08550000 -2.87752591 -1.20276024 -4.40923565 +Si 1.43769367 3.80694655 4.19339127 28.08550000 2.86363424 3.74603605 3.13024477 +Si 2.45502387 -0.05077321 2.80272576 28.08550000 1.53026761 -1.25071003 1.12808101 +Si 4.10952010 1.16750617 3.95340793 28.08550000 0.14196629 1.95876020 0.06150876 +Si 2.96338281 2.77424081 5.61254618 28.08550000 0.77426199 -0.31570832 0.98293735 +Si 4.34410155 4.51503629 7.41026410 28.08550000 0.30423709 -1.36049227 -1.52581755 +Si 2.51357646 3.00179707 0.12150420 28.08550000 0.59476686 -0.07358291 -0.45022664 +Si 4.69547243 4.12414812 1.03341673 28.08550000 -2.22881833 1.64509976 -1.10231007 +Si 2.59282641 5.18961519 2.65793072 28.08550000 1.87982451 -0.16896853 0.24404319 +Si 4.45439679 7.09313608 4.28216489 28.08550000 -3.83985844 -0.00344631 0.21373426 +Si 5.57429760 2.54365605 2.29668617 28.08550000 -2.65190466 1.31977011 3.71280249 +Si 6.49649511 4.51757131 4.16439230 28.08550000 1.60100637 -3.66638405 -1.41312096 +Si 5.64206700 5.83395094 5.60496281 28.08550000 -0.33690810 0.59281642 4.06936024 +Si 7.23540339 7.05156306 7.30714799 28.08550000 2.80241550 -1.75330978 -2.96014033 +16 +Lattice="5.5960854350113 5.5960854350113 2.773929567943e-33 5.5960854350113 -4.9974918271642e-18 5.5960854350113 -1.2453714583215e-18 5.5960854350113 5.5960854350113" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2454.5137264724017 stress="-0.004353903702133758 0.02897430179844685 -0.025556918926379825 0.02897430179844685 -0.00934409067410697 0.03377626644673018 -0.025556918926379825 0.03377626644673018 0.01615222984562148" free_energy=-2454.5137264724017 pbc="T T T" +Si 0.08466326 0.28510385 0.11325986 28.08550000 0.01339493 -0.85939199 0.70435807 +Si 1.38790610 1.33474816 1.74790037 28.08550000 1.29307049 -0.24845521 -1.52000351 +Si -0.09634781 2.73118809 2.55600359 28.08550000 -1.21367354 1.11492030 2.55705230 +Si 1.07447616 4.27565165 4.34460625 28.08550000 1.36429031 -0.81750024 -2.05119522 +Si 2.53086503 -0.22345001 3.17389827 28.08550000 2.86934697 2.05414196 -2.42643229 +Si 4.55830535 1.34343864 3.99313931 28.08550000 -1.80711860 -1.29154300 0.15682983 +Si 3.14809605 2.94019139 4.96761224 28.08550000 -1.72840993 1.02252643 1.42544914 +Si 4.02939631 4.13358643 6.91262118 28.08550000 -1.47296569 -1.07891535 1.02746037 +Si 2.53265880 2.87711186 -0.41635318 28.08550000 14.66327029 -13.56705220 12.36090427 +Si 4.45675120 4.09444002 1.20986504 28.08550000 -1.85848152 0.71295275 0.04135799 +Si 2.64270071 5.83172699 2.46843603 28.08550000 0.74044556 -1.04166726 0.93520199 +Si 4.24969285 6.50821674 4.57046408 28.08550000 -1.03732132 1.22965449 -1.46967957 +Si 5.77125268 2.86305202 2.85559556 28.08550000 -1.10779295 0.45063082 -1.81463342 +Si 7.07602031 3.88455826 4.30728433 28.08550000 -13.43745317 12.03558696 -7.74577751 +Si 5.57755826 5.61417830 6.40452338 28.08550000 0.87365853 0.79355941 -1.73029301 +Si 6.93685909 7.46711196 6.75199804 28.08550000 1.84573965 -0.50944763 -0.45059945 +16 +Lattice="5.5960854350113 5.5960854350113 2.773929567943e-33 5.5960854350113 -4.9974918271642e-18 5.5960854350113 -1.2453714583215e-18 5.5960854350113 5.5960854350113" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2453.9615685899103 stress="0.00365151307958371 0.023755493565016172 -0.019190413597279132 0.023755493565016172 -0.048334574565885156 -0.009459778541350506 -0.019190413597279132 -0.009459778541350506 0.02204680212898266" free_energy=-2453.9615685899103 pbc="T T T" +Si -0.02081040 -0.04382839 0.51126462 28.08550000 1.20206784 1.20428233 -1.75051293 +Si 1.97278636 1.29380952 2.04159560 28.08550000 -6.20512058 12.92364418 -4.59914658 +Si 0.20522704 2.69433285 2.42978768 28.08550000 -0.96333295 0.94040719 2.43744818 +Si 1.31079070 4.29598760 4.40943125 28.08550000 0.71842766 -0.55526829 -0.52754202 +Si 2.72333565 -0.27635781 2.43116209 28.08550000 5.07314281 -11.11386886 5.87867611 +Si 4.42243086 1.25791266 4.10675219 28.08550000 -0.83565608 0.37363733 0.67141144 +Si 2.92863093 2.80683176 6.01481710 28.08550000 -3.74075784 -3.51479875 -4.01588053 +Si 4.17131458 4.15130625 6.94390684 28.08550000 4.65777956 1.31010817 0.21285314 +Si 2.84319030 2.95351191 0.00483921 28.08550000 -3.00830147 -2.29224205 1.40468491 +Si 4.04309593 4.06681989 1.28620971 28.08550000 1.73243602 1.66455247 1.05924486 +Si 2.92498230 5.49971721 2.54689759 28.08550000 -2.96060905 2.07551322 1.96861396 +Si 3.80203902 7.37553749 4.14221689 28.08550000 3.25015537 -3.36251592 -3.64643743 +Si 5.35738595 3.00754256 2.68648709 28.08550000 2.42686604 -2.12792182 1.60774755 +Si 7.28482207 4.36973844 4.42882053 28.08550000 -2.55513426 1.11941562 -2.35146432 +Si 5.39041140 5.64851971 5.34264208 28.08550000 -1.51330785 -0.91346255 -1.57591086 +Si 6.60122164 6.85947268 6.63402390 28.08550000 2.72134450 2.26851771 3.22621428 +16 +Lattice="5.7942903711489 5.7942903711489 -1.5315650115772e-18 5.7942903711489 -7.4018253850353e-33 5.7942903711489 -2.985959923497e-17 5.7942903711489 5.7942903711489" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2410.2912872044544 stress="-0.10191550209549706 0.08757020655729844 0.13051611371959376 0.08757020655729844 -0.056228894268741766 -0.08060414426541973 0.13051611371959376 -0.08060414426541973 -0.15919017795781334" free_energy=-2410.2912872044544 pbc="T T T" +Si 0.72889524 -0.29453960 -0.05030513 28.08550000 -1.45038884 0.59156866 2.07111072 +Si 1.26951372 1.81360294 1.96456360 28.08550000 1.45935479 -1.66568761 -0.78452070 +Si 0.15023416 3.61676154 2.63333057 28.08550000 -1.26046376 -0.84329817 0.10125775 +Si 1.46373635 3.56982003 4.16373634 28.08550000 0.99113608 -6.16388523 3.79615328 +Si 3.38449028 -0.48387252 2.69440925 28.08550000 -1.04558999 0.82229689 1.25029968 +Si 4.90628594 1.34909733 5.08652270 28.08550000 1.46118104 -0.95333367 -2.00655367 +Si 3.25168496 2.70275307 5.45444353 28.08550000 -1.42440553 0.34242363 1.56755966 +Si 4.72040496 4.17592639 6.92188339 28.08550000 -3.62258171 1.77305200 -4.41622417 +Si 3.46260228 2.68195140 -0.52319708 28.08550000 -71.47640682 45.35845895 86.39247106 +Si 4.03539032 4.56065933 1.90845890 28.08550000 0.20161459 -0.52486088 0.18328031 +Si 2.13673074 5.42732087 4.06575565 28.08550000 4.47483015 6.30798605 -1.90868051 +Si 4.13583356 8.04941296 4.45627387 28.08550000 70.30976415 -41.35751936 -86.98355790 +Si 5.50411680 2.83661843 2.97021515 28.08550000 0.46588414 0.12891922 0.40227454 +Si 7.02496120 4.65542400 4.30600409 28.08550000 0.08830634 -0.09969221 -0.57234915 +Si 4.61732793 6.16364153 5.14734872 28.08550000 1.20855216 -4.01410724 0.99097102 +Si 7.15069527 7.11832602 6.74346016 28.08550000 -0.38078706 0.29767923 -0.08349195 +16 +Lattice="5.801917626543 5.801917626543 1.2245245509546e-18 5.801917626543 -2.0408742515911e-18 5.801917626543 9.037450752094e-18 5.801917626543 5.801917626543" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2422.585318409383 stress="-0.061314569639074716 0.06729636690170682 0.15469855060419915 0.06729636690170682 0.010919649247042761 -0.09462992093218382 0.15469855060419915 -0.09462992093218382 -0.1511094722466199" free_energy=-2422.585318409383 pbc="T T T" +Si 0.54171368 -0.25541606 -0.21099336 28.08550000 -2.60978048 7.48569757 11.70391389 +Si 1.21911988 2.18865397 1.81318260 28.08550000 57.03639236 -29.41480347 -67.15921769 +Si 0.45498997 2.57826736 2.71407686 28.08550000 -57.68424915 29.32537228 67.66425254 +Si 1.03208130 4.79204697 4.05735124 28.08550000 4.37733160 -6.51643695 -13.07935070 +Si 2.45907195 0.14186595 2.33307852 28.08550000 0.75295783 -1.50407990 0.89792228 +Si 4.13511779 0.86651016 4.82675746 28.08550000 -0.19367966 0.73450297 -0.67396840 +Si 2.72918824 3.65813034 5.51532730 28.08550000 0.68091218 -0.66121547 0.86063563 +Si 4.55546974 4.41035740 7.68136415 28.08550000 -0.79176632 1.04667603 -0.88941116 +Si 2.96787698 2.50179570 0.31898498 28.08550000 1.18684974 1.14746301 -1.56827443 +Si 4.80588880 4.78942314 1.10438323 28.08550000 -2.08615965 -2.15721105 1.45476331 +Si 3.12232760 5.26122686 2.65951684 28.08550000 -0.28988519 1.42558104 0.54417320 +Si 4.73940090 7.21782160 4.40752161 28.08550000 -2.25458927 2.16608007 -1.35087095 +Si 5.33173025 2.94629738 3.24869098 28.08550000 0.53462027 -0.14528250 0.08098563 +Si 7.10861939 4.14015509 4.56027533 28.08550000 -0.22182629 0.13889408 -0.49449384 +Si 5.34946750 5.56129369 5.56806183 28.08550000 1.73163615 -3.08281923 2.32273045 +Si 7.46711228 7.22074671 7.42159668 28.08550000 -0.16876412 0.01158102 -0.31379028 +16 +Lattice="6.4074674897604 6.4074674897604 1.6278872974275e-33 6.4074674897604 -7.5277524854744e-17 6.4074674897604 -8.8052005833919e-17 6.4074674897604 6.4074674897604" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2330.0739724993714 stress="-0.3666736133860677 0.05089531632574408 -0.23138032527545704 0.05089531632574408 0.01909676151427246 0.028709872387604488 -0.23138032527545704 0.028709872387604488 -0.070450238520608" free_energy=-2330.0739724993714 pbc="T T T" +Si 0.10510432 -0.48532433 0.28134394 28.08550000 0.03386811 0.63478222 0.00156040 +Si 1.50794308 1.88406943 1.68355945 28.08550000 0.41201336 -0.84285697 -1.02341346 +Si 0.08697283 3.42990721 3.52533699 28.08550000 17.47936175 -13.84423665 11.30128942 +Si 1.03788501 4.99675670 4.37868693 28.08550000 2.51022557 4.35026431 2.16162101 +Si 3.54057166 -0.49867476 2.91412720 28.08550000 -0.36652952 -0.15188869 0.70224797 +Si 5.79287064 1.93285500 4.59303803 28.08550000 -0.60242437 -0.13311475 0.44348238 +Si 3.48618485 2.44935388 5.91236730 28.08550000 0.44514151 -0.18210121 -0.08680764 +Si 5.28253028 4.05966481 9.04248210 28.08550000 -19.83256619 11.00305329 -13.86390405 +Si 2.73025766 2.68374585 -0.57833881 28.08550000 -1.58524191 0.91404516 0.72661457 +Si 4.68531341 4.85087361 1.90512678 28.08550000 0.54187669 0.10019949 -0.59797585 +Si 2.91540679 6.50597407 3.02180506 28.08550000 -0.63739678 -0.10800022 0.13796745 +Si 4.93612842 7.78274351 5.41550135 28.08550000 -282.32864872 28.90605390 -142.22994158 +Si 6.83993747 3.43927535 2.83831104 28.08550000 -1.71021578 2.45361245 2.38675297 +Si 7.90259727 5.03515122 5.38852772 28.08550000 1.19003611 -1.37555174 -1.14189863 +Si 5.63304032 7.71170200 5.76722205 28.08550000 282.54415705 -29.11051213 142.91291758 +Si 7.59193089 8.29660135 7.98557777 28.08550000 1.90634338 -2.61374821 -1.83051306 +16 +Lattice="5.7942903711489 5.7942903711489 -1.5315650115772e-18 5.7942903711489 -7.4018253850353e-33 5.7942903711489 -2.985959923497e-17 5.7942903711489 5.7942903711489" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2429.61079923984 stress="-0.0540831597786771 -0.05511241453407397 0.09405699054202533 -0.05511241453407397 -0.009635146657568885 0.0828086408467827 0.09405699054202533 0.0828086408467827 -0.09038619615123439" free_energy=-2429.61079923984 pbc="T T T" +Si -0.53278753 -0.43587921 -0.35009745 28.08550000 2.09582031 -2.51812554 2.68048942 +Si 1.08926742 1.09341624 0.94859053 28.08550000 0.31241037 0.16514915 1.22641722 +Si 0.12547535 2.50784893 3.24810337 28.08550000 1.72685776 0.53371601 -1.31596308 +Si 1.87158925 4.66157897 4.20613010 28.08550000 -1.10720211 -1.67403650 0.99807755 +Si 2.53244195 -0.20871052 3.05166425 28.08550000 0.21569293 0.27757269 0.03931448 +Si 4.36298886 1.02955188 4.25112417 28.08550000 -2.27899110 3.68674230 -2.17874199 +Si 2.88548053 2.67304762 5.92649498 28.08550000 0.97809031 0.63197406 -1.18173093 +Si 4.76998469 4.84846941 6.26108398 28.08550000 -46.65608955 -34.30038328 52.38430265 +Si 3.49653233 2.76720223 0.41202900 28.08550000 0.45812970 -0.68480149 4.19093511 +Si 3.79606165 5.10765932 2.14215373 28.08550000 1.79805906 -2.08205437 -1.64965396 +Si 2.62547435 6.69337562 3.18659125 28.08550000 -1.58073940 0.19428926 0.79931097 +Si 4.19202965 7.50550583 4.45010357 28.08550000 1.85019460 -0.36343880 -0.11935395 +Si 5.77072775 3.29227895 2.70875207 28.08550000 -0.45095375 -0.77483844 -0.02796203 +Si 8.11072683 4.04303959 5.02919623 28.08550000 -1.96468325 2.48690206 -2.72132856 +Si 5.54416654 5.41368039 5.37270837 28.08550000 45.77418627 33.40641407 -51.97283179 +Si 7.30274408 6.95083848 7.09827556 28.08550000 -1.17078240 1.01491930 -1.15128136 +16 +Lattice="6.4074674897604 6.4074674897604 1.6278872974275e-33 6.4074674897604 -7.5277524854744e-17 6.4074674897604 -8.8052005833919e-17 6.4074674897604 6.4074674897604" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2438.5888236379246 stress="0.03142945542550414 -0.00015333233198151362 -0.01275596460011478 -0.00015333233198151362 -0.009607601927272806 -0.0016949190708854735 -0.01275596460011478 -0.0016949190708854735 0.024362395789206476" free_energy=-2438.5888236379246 pbc="T T T" +Si 0.52622646 0.04228970 -0.02542838 28.08550000 0.41230004 0.63618681 0.19759107 +Si 1.66579848 3.17916905 2.08398419 28.08550000 -2.20627593 -5.79401122 -6.52177482 +Si -0.72604973 3.10083124 2.87483599 28.08550000 -0.10337531 -0.17989443 -0.63452485 +Si 2.12910392 4.38764943 3.48049899 28.08550000 -0.32251840 -4.85298439 8.45592545 +Si 3.30573154 -0.19119576 2.39666900 28.08550000 -3.51263568 1.92491112 1.47844446 +Si 4.72594319 2.80136011 5.17514420 28.08550000 0.47288166 0.26507250 -0.05758911 +Si 3.11125020 2.54155602 7.79983591 28.08550000 1.02235339 0.07221200 0.06024763 +Si 4.79716455 5.15445128 7.86047382 28.08550000 2.09197368 -2.91693732 -0.95840928 +Si 3.15516651 2.35663645 -0.63084587 28.08550000 -0.61323843 -0.33092334 0.16152724 +Si 4.53443505 5.12547030 2.13323729 28.08550000 0.70248451 -0.40785923 0.17286323 +Si 2.61753732 6.14071933 3.08095261 28.08550000 7.67279983 6.28635793 1.84734916 +Si 5.95281429 7.76564141 4.74755846 28.08550000 -0.81591849 0.24550590 -0.50426300 +Si 6.61389239 3.14420617 3.25675549 28.08550000 -0.60003788 0.30292146 1.03067888 +Si 7.71486281 5.08919377 4.76963849 28.08550000 -0.19181123 -0.60936815 -0.55738173 +Si 6.27548276 6.27689909 6.52626977 28.08550000 1.15539821 0.25043239 0.03781013 +Si 7.67531516 7.15979731 8.54509494 28.08550000 -5.16437969 5.10837798 -4.20849497 +16 +Lattice="6.1031963288446 6.1031963288446 -2.2059334076153e-16 6.1031963288446 -1.8048546062307e-16 6.1031963288446 9.506742391508e-18 6.1031963288446 6.1031963288446" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2427.3878901690937 stress="-0.08867658655752433 -0.09971192367181063 -0.03775464365916071 -0.09971192367181063 -0.03427298974973616 -0.00822577462408611 -0.03775464365916071 -0.00822577462408611 0.04515224005901134" free_energy=-2427.3878901690937 pbc="T T T" +Si -0.48578113 -0.21930742 -0.38574261 28.08550000 0.88971789 -0.22200756 1.02486433 +Si 1.45777183 1.14618362 1.57212115 28.08550000 0.11649051 0.54688520 -0.70132751 +Si -0.14560557 3.38736430 2.37564298 28.08550000 7.96002136 -3.99564595 6.38396497 +Si 1.52871448 4.59310519 4.76993630 28.08550000 -0.98708454 1.61073774 -1.29693281 +Si 3.51607046 -0.07359991 2.67770326 28.08550000 -0.88513542 -0.10264718 0.33653169 +Si 4.79619387 1.86457969 4.69393061 28.08550000 -0.60890741 -0.44056238 -0.55922341 +Si 2.85896014 3.05949978 5.92288511 28.08550000 0.72560078 -1.12891327 0.60229170 +Si 4.48850699 3.94601160 7.42841931 28.08550000 -7.20087977 4.38267770 -5.15753927 +Si 2.83280027 3.11845917 0.67240625 28.08550000 0.58849054 -0.58849491 0.24995236 +Si 4.75897532 3.94043995 2.33139289 28.08550000 -3.00578410 0.83180071 -1.90362804 +Si 2.79382366 6.18165879 3.14549404 28.08550000 1.30393186 -0.94470145 0.85694610 +Si 4.76902023 8.00238914 4.40844842 28.08550000 -0.57867998 -0.66258690 -0.03393805 +Si 6.52183768 3.51555009 3.63522937 28.08550000 -55.39500784 -50.78649421 -5.50659403 +Si 7.50300651 4.38765693 3.74587523 28.08550000 57.64853936 51.16910727 6.73347379 +Si 5.80610435 6.15582383 5.92744589 28.08550000 -0.17666255 0.09788241 -0.31649225 +Si 8.03156419 8.02614854 8.11077508 28.08550000 -0.39465070 0.23296277 -0.71234932 +16 +Lattice="6.4074674897604 6.4074674897604 1.6278872974275e-33 6.4074674897604 -7.5277524854744e-17 6.4074674897604 -8.8052005833919e-17 6.4074674897604 6.4074674897604" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2405.3479286448196 stress="-0.11614970055483481 -0.034073749533927854 -0.1095196839725683 -0.034073749533927854 -0.037037562513786086 -0.010203486259344675 -0.1095196839725683 -0.010203486259344675 -0.11054434793958247" free_energy=-2405.3479286448196 pbc="T T T" +Si -0.73206463 -0.71743781 0.29722836 28.08550000 3.73828649 23.04579409 -12.30685223 +Si 1.98146883 2.01274992 1.44822625 28.08550000 0.11539805 0.19073034 0.57421217 +Si -0.75488951 3.72737992 2.55799667 28.08550000 1.08431723 -1.37012080 1.19882285 +Si 1.47738631 4.86863076 4.73296201 28.08550000 0.04797858 0.00715795 -0.42154110 +Si 3.62312940 0.20868161 3.20580344 28.08550000 -0.13715730 0.28500601 -1.03776998 +Si 5.65260815 2.24930032 5.02556291 28.08550000 -0.32319100 -0.15002901 0.74812339 +Si 2.62295398 2.73162573 7.15121174 28.08550000 0.01768173 0.51517913 -0.20415664 +Si 4.69188596 5.23741966 7.52501440 28.08550000 -3.71286368 -1.85515195 2.04672484 +Si 4.15096075 4.26440213 0.51200833 28.08550000 -43.87578246 0.00354709 -15.70238702 +Si 5.53730832 4.22714728 1.03431721 28.08550000 40.09552939 -23.00878383 27.29030945 +Si 3.47509839 5.97958544 3.17220506 28.08550000 -0.72511896 -0.31233375 0.62782199 +Si 5.70831102 7.95795070 4.58900046 28.08550000 -0.33051145 0.16043555 -1.03685467 +Si 6.11848999 3.52009701 3.19713728 28.08550000 0.52826579 -0.15402373 -0.37897777 +Si 7.41749027 4.48765860 4.85746195 28.08550000 -0.25963565 -0.03425815 0.35378970 +Si 6.21582898 6.45581316 6.84058842 28.08550000 -31.99885390 -19.04380138 -58.74920521 +Si 6.88870868 6.86367049 7.92795042 28.08550000 35.73565738 21.72065294 56.99794022 +16 +Lattice="6.4074674897604 6.4074674897604 1.6278872974275e-33 6.4074674897604 -7.5277524854744e-17 6.4074674897604 -8.8052005833919e-17 6.4074674897604 6.4074674897604" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2439.0065191902327 stress="0.005910180963862292 0.0023596652286975443 -0.00982061450822916 0.0023596652286975443 0.021435309116409677 0.01782694944762316 -0.00982061450822916 0.01782694944762316 0.038199950132280676" free_energy=-2439.0065191902327 pbc="T T T" +Si 0.02349267 0.74208436 0.00375149 28.08550000 -0.28248376 -0.49391431 -0.41703935 +Si 2.13617596 1.51328062 0.65967981 28.08550000 -0.30032336 -1.77862023 1.49509389 +Si -0.31959234 2.26683092 3.18888896 28.08550000 0.91763005 0.66458311 -0.82427458 +Si 1.42363570 4.66349914 4.86604503 28.08550000 -7.99131683 -2.87041860 -0.28843818 +Si 2.64165646 0.28617829 3.41498194 28.08550000 -0.00822702 0.47912687 -0.51288982 +Si 5.79253994 1.94001614 4.32400978 28.08550000 0.16079653 -0.18154482 0.23283036 +Si 2.34726900 3.22124150 6.04484085 28.08550000 1.16065688 -3.09402796 2.00912348 +Si 5.15219795 4.94099246 7.91162079 28.08550000 0.07443601 -0.14605768 0.09236637 +Si 2.74097159 3.38513412 -0.30977992 28.08550000 11.54701541 -4.72609814 5.64644173 +Si 4.64535136 4.34242541 1.52456158 28.08550000 0.22880787 0.53166556 0.04296982 +Si 2.86316256 5.86502527 4.54013092 28.08550000 6.37349004 6.46772226 -2.01039747 +Si 4.43526327 8.03436143 4.59754601 28.08550000 -1.23137019 -0.72207349 1.00681956 +Si 6.88956441 3.60203504 2.99968819 28.08550000 0.11739554 -0.64483343 0.07015049 +Si 7.75961094 4.17215783 5.25078582 28.08550000 -10.73757738 6.02082725 -6.58536874 +Si 6.78759739 7.48441903 6.05374392 28.08550000 0.00635397 0.21634907 -0.59768120 +Si 8.75577804 7.61499332 9.00417972 28.08550000 -0.03528376 0.27731455 0.64029415 +16 +Lattice="6.4074674897604 6.4074674897604 1.6278872974275e-33 6.4074674897604 -7.5277524854744e-17 6.4074674897604 -8.8052005833919e-17 6.4074674897604 6.4074674897604" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2403.233017609338 stress="-0.09598787613578057 0.11502587555875472 -0.1267645214532676 0.11502587555875472 -0.05899713966349783 0.091740478724125 -0.1267645214532676 0.091740478724125 -0.05592222960477874" free_energy=-2403.233017609338 pbc="T T T" +Si 0.41465251 0.53168136 -0.39806273 28.08550000 -0.43687516 -0.64759943 -0.29582495 +Si 1.75362392 1.06221125 2.67435201 28.08550000 -28.38468766 0.75455757 -45.26765967 +Si 0.83806901 2.08618099 2.21717500 28.08550000 -32.43687448 37.01759808 -17.29018589 +Si 0.97790135 4.65150216 5.04175864 28.08550000 0.27619124 0.45743447 0.98463711 +Si 2.56197987 0.56765015 3.48864678 28.08550000 59.10045646 -37.45261767 60.90767379 +Si 4.44653478 1.38245637 4.28733871 28.08550000 2.51500088 1.20914917 2.03868063 +Si 3.10711610 3.11566608 6.73320962 28.08550000 -0.38074695 0.04239158 0.15936726 +Si 4.76888731 4.62959067 8.41028526 28.08550000 -0.46449163 -1.22364428 -0.29614351 +Si 2.73584669 3.25963879 0.12010081 28.08550000 0.10764643 0.05090476 -0.40345365 +Si 5.41366786 4.85548111 1.67208005 28.08550000 -0.03422035 0.04183673 0.02522972 +Si 3.19406565 7.03233127 3.51474403 28.08550000 -0.31917468 0.54470388 0.07109846 +Si 4.78302386 8.70360813 5.14857926 28.08550000 -1.02418864 0.05677304 -0.28905318 +Si 6.27768950 3.22685481 3.36563412 28.08550000 -1.31005417 -1.90845040 -1.36782275 +Si 7.68751029 4.84164594 3.88627974 28.08550000 0.97000265 -0.13660862 -0.17578915 +Si 7.48762164 6.10137768 5.72161322 28.08550000 0.46639888 0.69101019 1.05971897 +Si 7.62648454 8.02679815 8.19094037 28.08550000 1.35561721 0.50256093 0.13952708 +16 +Lattice="6.4074674897604 6.4074674897604 1.6278872974275e-33 6.4074674897604 -7.5277524854744e-17 6.4074674897604 -8.8052005833919e-17 6.4074674897604 6.4074674897604" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2402.9600543714973 stress="-0.0013047020583576696 -0.08412344263958227 -0.06461718280157476 -0.08412344263958227 -0.09984781100793796 -0.11213000624696016 -0.06461718280157476 -0.11213000624696016 -0.08242393278031411" free_energy=-2402.9600543714973 pbc="T T T" +Si 0.02392916 -0.57441802 -0.11741649 28.08550000 0.10702808 0.21961514 -0.55190091 +Si 0.51495349 2.57925770 1.11187053 28.08550000 0.57776775 0.31292588 -0.11559705 +Si -0.65927825 3.80163560 3.68669728 28.08550000 0.66291883 -0.09915151 -0.28979829 +Si 2.03314515 4.62799293 4.90930217 28.08550000 -1.18874439 -0.06717110 0.77356651 +Si 3.20576484 0.34518736 2.74820343 28.08550000 0.53465678 -0.33958436 0.36933639 +Si 5.73632811 1.21872342 4.64300238 28.08550000 -0.11604623 -0.47836093 0.25324183 +Si 3.35715493 3.13574704 7.06873178 28.08550000 4.30107937 8.75633931 -4.44881315 +Si 4.39074275 4.76325482 8.32476684 28.08550000 0.50107175 0.86780078 0.54611670 +Si 2.98045459 3.46088306 0.35607377 28.08550000 -1.00872834 0.80297659 0.22004735 +Si 4.69635309 5.07441965 2.00312669 28.08550000 2.49907110 -5.04071143 -6.99928060 +Si 3.98615960 6.18169169 3.43510925 28.08550000 -51.19443109 -74.59598460 -71.65680262 +Si 4.44703931 6.93148464 4.16515195 28.08550000 46.73129689 79.10264012 73.88454314 +Si 6.85773592 2.28328595 2.79406237 28.08550000 -0.01014789 0.09277440 -0.29906609 +Si 7.97132172 5.30005157 5.39121615 28.08550000 0.07370838 0.07297922 0.40101084 +Si 5.61518190 6.91763104 5.84600623 28.08550000 3.09521889 -0.64504966 4.07000559 +Si 8.91768859 8.02784646 7.70877058 28.08550000 -5.56572040 -8.96203784 3.84339036 +16 +Lattice="6.4074674897604 6.4074674897604 1.6278872974275e-33 6.4074674897604 -7.5277524854744e-17 6.4074674897604 -8.8052005833919e-17 6.4074674897604 6.4074674897604" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2360.9545105946117 stress="-0.14387898054389886 -0.11944313214056947 0.15430833359167137 -0.11944313214056947 -0.08067300609115993 0.12817297532907387 0.15430833359167137 0.12817297532907387 -0.09013186647483391" free_energy=-2360.9545105946117 pbc="T T T" +Si -0.27550681 -1.13794851 -0.23088378 28.08550000 -21.23581180 3.63777230 10.79107664 +Si 1.61888498 1.64729580 1.40069110 28.08550000 0.38961185 0.45955383 0.61040096 +Si 0.67925488 3.44719754 3.08056804 28.08550000 -0.05789276 -0.16436137 -0.05453644 +Si 1.20386283 4.99595953 5.48670772 28.08550000 21.41973669 -4.69104269 -10.21635847 +Si 2.66574943 -0.52780401 3.70755808 28.08550000 0.95816297 1.11772178 -1.94890954 +Si 5.53900601 2.35077465 4.27804853 28.08550000 -132.00691187 -130.02984618 130.53956763 +Si 3.91315335 3.48516956 6.01116969 28.08550000 -0.45580310 1.43465317 1.02275525 +Si 4.18974210 5.12157135 8.21493051 28.08550000 0.20243915 -0.83455513 -0.19013102 +Si 3.48531782 3.24931642 -0.30220206 28.08550000 -0.39301188 0.35473895 0.14997245 +Si 4.89685507 5.05262316 2.17151553 28.08550000 0.14851257 0.16729834 -0.76841685 +Si 3.70251256 6.48175460 3.98706245 28.08550000 1.13406165 -0.01878782 -0.13511018 +Si 5.32731875 8.51947307 3.81408253 28.08550000 -0.95868259 -0.44754575 0.69941075 +Si 6.06171102 2.86533646 3.76224988 28.08550000 132.05192571 129.61391214 -131.07969058 +Si 7.86029257 4.89876920 5.22372044 28.08550000 0.71879019 -1.31781839 0.98065858 +Si 5.86673712 5.45298827 6.24057726 28.08550000 -1.52054910 0.79934568 0.39004431 +Si 7.33978320 8.17219780 7.22887897 28.08550000 -0.39457743 -0.08103911 -0.79073325 +16 +Lattice="7.0358354059119 7.0358354059119 -2.2429499964953e-16 7.0358354059119 -2.2429499964953e-16 7.0358354059119 1.5460404463316e-17 7.0358354059119 7.0358354059119" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2434.4651224249383 stress="0.04350506518730574 0.006864146789783207 -0.003201615818081066 0.006864146789783207 0.04183585453136327 0.0007905337594975042 -0.003201615818081066 0.0007905337594975042 0.052216545222279406" free_energy=-2434.4651224249383 pbc="T T T" +Si -0.57955835 -0.36248760 0.57020284 28.08550000 1.04150117 0.65954760 -0.85380370 +Si 1.36791143 1.60356552 1.90951163 28.08550000 0.77722699 -0.15258314 0.20272171 +Si 0.50611592 3.60256839 2.83791322 28.08550000 -0.16800436 -0.40225448 0.22275729 +Si 0.76896246 6.50857869 5.22220664 28.08550000 1.15138214 -2.14119000 0.99329890 +Si 3.22772791 0.11240252 3.39815051 28.08550000 -0.90197537 -0.02727966 0.05411118 +Si 6.50142594 1.07084403 4.86209961 28.08550000 -1.74834164 1.65762592 -0.27855023 +Si 2.61405687 2.99234389 6.56159704 28.08550000 -0.59118377 -0.68603819 1.39726368 +Si 5.78816155 4.85672686 9.03302482 28.08550000 0.38197953 0.72066786 0.04563348 +Si 3.09542959 3.27391360 0.60274731 28.08550000 -0.01941106 0.22980237 -0.49929177 +Si 5.18365467 4.85802421 1.19377608 28.08550000 -0.32716824 -0.27635862 1.43857950 +Si 4.38409580 6.40594665 3.78886736 28.08550000 0.42408238 0.47777729 -0.57832517 +Si 5.34558456 9.43686999 5.06655119 28.08550000 -0.09290321 -0.52658146 -0.24870538 +Si 7.33256978 4.27998314 3.13253935 28.08550000 0.50202820 -0.13138851 0.14059435 +Si 8.34990029 5.22624845 5.31926532 28.08550000 -0.02522278 0.39294812 -0.45464611 +Si 7.23353788 7.22920178 7.61138349 28.08550000 0.38997052 -0.30679585 -0.24640655 +Si 9.23877775 9.26362392 9.24851766 28.08550000 -0.79396024 0.51210075 -1.33523144 +16 +Lattice="7.0358354059119 7.0358354059119 -2.2429499964953e-16 7.0358354059119 -2.2429499964953e-16 7.0358354059119 1.5460404463316e-17 7.0358354059119 7.0358354059119" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2434.6027819566198 stress="0.04089290659756079 -0.004034384830699226 -0.012519998077245026 -0.004034384830699226 0.04549471287235927 -0.003972868266371313 -0.012519998077245026 -0.003972868266371313 0.04350322887195267" free_energy=-2434.6027819566198 pbc="T T T" +Si 0.89865276 0.53668256 0.34196990 28.08550000 -0.09759959 0.61078766 -0.17308640 +Si 1.57635407 2.74836976 1.89599867 28.08550000 -0.06856901 -0.18107019 -0.89771325 +Si -0.01398592 4.16059445 3.37746397 28.08550000 2.25615867 0.04985703 2.29048547 +Si 1.28659602 5.42030637 5.09657648 28.08550000 1.06771408 0.13626615 -0.15426156 +Si 3.02005006 -0.52759389 3.79964038 28.08550000 -0.47137422 -0.74631513 -0.14982255 +Si 6.23313639 2.39030390 4.93403871 28.08550000 1.07469102 0.70663813 0.11105777 +Si 2.98024188 3.15819547 6.59281994 28.08550000 0.06808204 0.25484260 -0.08484563 +Si 5.45868613 4.03469631 9.02011114 28.08550000 -2.17652312 0.55467462 -2.27262402 +Si 3.73536104 3.60104524 0.30194672 28.08550000 -1.90231035 -1.16743380 -2.04187188 +Si 4.81974431 4.91295216 1.57580555 28.08550000 1.31933148 1.44191037 2.14118254 +Si 3.25027698 6.73292289 3.74627242 28.08550000 -0.35127902 -0.24209738 -0.41534474 +Si 5.12251116 9.80149926 5.24488355 28.08550000 -0.17056441 0.03382929 0.07241538 +Si 7.72369924 3.60240249 2.62780150 28.08550000 -0.16634677 -0.51859613 0.40944663 +Si 8.45949760 4.51525978 6.37455945 28.08550000 -0.47836402 0.08393186 0.11354891 +Si 6.47312145 6.42959162 7.06854995 28.08550000 0.87460032 -1.45143708 0.26183086 +Si 9.33441088 8.84112569 8.35991572 28.08550000 -0.77764711 0.43421175 0.78960248 +16 +Lattice="7.0358354059119 7.0358354059119 -2.2429499964953e-16 7.0358354059119 -2.2429499964953e-16 7.0358354059119 1.5460404463316e-17 7.0358354059119 7.0358354059119" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2433.3553575804203 stress="0.04363452541969731 0.0015296506891089921 -0.002871079054528102 0.0015296506891089921 0.029171705698902095 -0.004208834789241067 -0.002871079054528102 -0.004208834789241067 0.048219804856318146" free_energy=-2433.3553575804203 pbc="T T T" +Si 0.57955835 0.36248760 -0.57020284 28.08550000 0.61038528 0.93194903 0.39515387 +Si 2.15000627 1.91435219 1.60840608 28.08550000 0.04034909 -0.82614146 -0.72905274 +Si -0.50611592 3.43326701 4.19792219 28.08550000 -0.42242170 -0.75537853 0.74769504 +Si 2.74895524 4.04517442 5.33154647 28.08550000 -1.84114946 2.06953155 -0.06874513 +Si 3.80810749 -0.11240252 3.63768490 28.08550000 -0.64353528 -0.14279007 -0.53199466 +Si 4.05232716 2.44707367 5.69165350 28.08550000 2.39272744 -1.85055096 0.43388985 +Si 4.42177854 4.04349151 7.51007377 28.08550000 -1.27061885 -4.23598778 -3.33189305 +Si 4.76559156 5.69702625 8.55656370 28.08550000 0.93398021 4.36912156 2.69997658 +Si 3.94040582 3.76192180 -0.60274731 28.08550000 -0.39765169 -0.02558222 -0.12586732 +Si 5.37009843 5.69572890 2.32414162 28.08550000 -0.30270471 -0.15030206 0.13264347 +Si 2.65173960 7.66572416 3.24696805 28.08550000 -0.23126970 0.02146074 -0.39695055 +Si 5.20816855 8.15271852 5.48720192 28.08550000 -0.21930327 1.65738295 -0.88925330 +Si 6.73910103 2.75585226 3.90329606 28.08550000 0.13093214 -0.28275475 0.06795348 +Si 9.23968822 5.32750466 5.23448779 28.08550000 0.65950261 -0.08924685 -0.09690282 +Si 6.83813293 6.84246904 6.46028732 28.08550000 0.76659471 -0.24142016 1.14394111 +Si 8.35081076 8.32596459 8.34107085 28.08550000 -0.20581706 -0.44929127 0.54940643 +16 +Lattice="7.0358354059119 7.0358354059119 -2.2429499964953e-16 7.0358354059119 -2.2429499964953e-16 7.0358354059119 1.5460404463316e-17 7.0358354059119 7.0358354059119" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2435.595583703481 stress="0.04294498900461878 0.01302039401095715 0.0004397975270607486 0.01302039401095715 0.04106276576771995 -0.002725091983958876 0.0004397975270607486 -0.002725091983958876 0.04061470482157038" free_energy=-2435.595583703481 pbc="T T T" +Si 0.70524047 0.38415180 0.08148722 28.08550000 -0.52084327 -1.24207189 -0.64256983 +Si 2.06730299 1.71760786 1.74438248 28.08550000 -0.19909980 -0.35327111 0.22275935 +Si -0.27191870 2.73423586 3.45658295 28.08550000 0.01410456 0.08885861 0.14668478 +Si 1.03655303 5.93083886 4.97384041 28.08550000 -0.14813719 0.59616888 1.20152662 +Si 3.49238049 -0.22301412 3.57262047 28.08550000 0.04025345 0.90754721 -0.29805693 +Si 4.71699484 1.32399937 5.14758958 28.08550000 0.30760549 0.61394934 0.10161180 +Si 4.28662304 3.88935947 6.52660624 28.08550000 1.05853910 -0.17901717 -1.03769876 +Si 5.29963531 5.89488800 9.14244180 28.08550000 0.27448120 -0.42291612 -0.24895169 +Si 4.25087817 3.26475396 0.10289339 28.08550000 -3.71218183 5.61091783 5.73332805 +Si 5.78460002 5.66783104 0.78613219 28.08550000 0.37066642 0.39587609 -0.17872355 +Si 4.62913479 6.72892719 4.01512826 28.08550000 0.75921333 -0.05270710 0.83245300 +Si 5.09565662 9.09273908 5.95134519 28.08550000 4.68706057 -6.27244415 -6.06895342 +Si 6.64999681 3.66447857 4.39156198 28.08550000 -0.81024047 0.62177681 1.00396229 +Si 8.16060346 5.48708347 5.44571217 28.08550000 -0.90468763 -0.32989053 -0.42518229 +Si 6.54196529 6.48956638 7.00961143 28.08550000 -0.02599642 0.60535363 0.28209321 +Si 7.91270743 8.31090727 8.01041830 28.08550000 -1.19073725 -0.58813007 -0.62428261 +16 +Lattice="7.0358354059119 7.0358354059119 -2.2429499964953e-16 7.0358354059119 -2.2429499964953e-16 7.0358354059119 1.5460404463316e-17 7.0358354059119 7.0358354059119" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2431.7415473004903 stress="0.028185604354302424 -0.005450183967917752 0.008415833263129065 -0.005450183967917752 0.04853106030866385 0.004946115403499483 0.008415833263129065 0.004946115403499483 0.0474715063499413" free_energy=-2431.7415473004903 pbc="T T T" +Si 0.07095469 0.29993400 -0.70555065 28.08550000 0.64416032 0.32649153 0.09885249 +Si 2.35113231 1.22796908 1.02987174 28.08550000 -0.63511955 0.22528314 -0.23460802 +Si 0.16021579 2.74231170 3.21537608 28.08550000 -0.12993764 -0.01882330 0.99554270 +Si 1.72738224 4.27914900 5.85990028 28.08550000 -0.39320446 0.00298659 0.04479453 +Si 4.97850558 -0.31660106 3.27040047 28.08550000 0.13191533 0.21176479 -0.42946935 +Si 5.11510831 1.93490388 5.76093768 28.08550000 0.72412677 -0.09620862 -0.31476319 +Si 3.24730229 2.88419540 8.24960590 28.08550000 8.84246766 2.53860283 -5.05298691 +Si 5.42056659 5.01486275 7.53115836 28.08550000 -0.03334361 0.47744434 0.31284823 +Si 4.41528032 3.86631733 -0.01846944 28.08550000 0.27236132 -0.72529842 0.07425526 +Si 5.64141722 5.27923865 2.25531945 28.08550000 -0.58598397 0.07737323 -1.42341951 +Si 2.25296412 6.90955081 3.25146680 28.08550000 -0.35953869 0.77998347 -0.01733669 +Si 5.41486710 9.14716701 5.32258721 28.08550000 0.96791517 0.50822584 0.44008492 +Si 6.02802337 4.28238157 4.18533432 28.08550000 0.66957002 -0.62148422 1.87020961 +Si 8.35946085 5.87552538 5.41700525 28.08550000 -1.68603018 0.11893794 0.22359855 +Si 6.55256017 7.41410449 6.74878269 28.08550000 0.14196629 -0.84893274 -0.63317117 +Si 8.62261310 9.51734408 8.98462792 28.08550000 -8.57132453 -2.95634641 4.04556854 +16 +Lattice="6.4074674897604 6.4074674897604 1.6278872974275e-33 6.4074674897604 -7.5277524854744e-17 6.4074674897604 -8.8052005833919e-17 6.4074674897604 6.4074674897604" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2442.672860585995 stress="0.03541242342631736 -0.01678024969637211 -0.01865329135650557 -0.01678024969637211 0.04417991107955971 -0.012890933778565575 -0.01865329135650557 -0.012890933778565575 0.041924915825987265" free_energy=-2442.672860585995 pbc="T T T" +Si 0.19227550 -1.39251812 -0.04612123 28.08550000 0.15469942 0.18248404 -1.21272558 +Si 1.51535816 1.45899574 2.02999565 28.08550000 0.79346916 0.05499795 0.39739690 +Si -0.69059021 4.01110276 3.52932286 28.08550000 0.04942226 -0.05903947 0.45433963 +Si 1.30811747 5.31003655 3.94190092 28.08550000 -0.35131142 -0.35433298 1.03711204 +Si 3.68801370 -0.37678289 3.42961395 28.08550000 -2.78330963 -1.66946971 -1.78196421 +Si 4.95451809 0.90951400 4.50630273 28.08550000 2.71730890 2.13991627 1.17571661 +Si 3.63665996 3.91975336 5.80912399 28.08550000 -0.33184122 0.47873606 -0.72868919 +Si 5.49893561 5.82990715 8.28487641 28.08550000 0.09922118 0.24296076 -0.07362765 +Si 3.53528313 3.42653287 -0.11314724 28.08550000 -0.35822614 -0.07773216 0.14069950 +Si 4.02822911 4.15531821 2.34104917 28.08550000 0.05875356 -0.31043525 -0.09633075 +Si 3.35739945 6.30166691 3.30540093 28.08550000 -5.15457453 -3.46698266 -3.92160255 +Si 4.67419479 7.27431442 4.34397319 28.08550000 2.49072735 4.45254048 2.23178616 +Si 6.16363905 3.25531143 3.41948118 28.08550000 0.30526682 -0.65685488 0.31415821 +Si 7.77815826 4.47683412 5.10408858 28.08550000 0.01244440 0.42255000 -0.44035129 +Si 6.29862432 6.95381404 5.61956440 28.08550000 2.90094377 -1.35044440 2.38161231 +Si 8.13585850 8.56087435 8.56924943 28.08550000 -0.60299336 -0.02889406 0.12246987 +16 +Lattice="7.0358354059119 7.0358354059119 -2.2429499964953e-16 7.0358354059119 -2.2429499964953e-16 7.0358354059119 1.5460404463316e-17 7.0358354059119 7.0358354059119" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 energy=-2434.158186863315 stress="0.054138249239269264 0.002506570456943306 0.002386291801317089 0.002506570456943306 0.046410116075865676 -0.00369283017502783 0.002386291801317089 -0.00369283017502783 0.05608015272514293" free_energy=-2434.158186863315 pbc="T T T" +Si -0.89865276 -0.53668256 -0.34196990 28.08550000 -0.30945437 -0.20629066 0.46287235 +Si 1.94156363 0.76954794 1.62191903 28.08550000 0.60785763 0.00867259 0.79330384 +Si 0.01398592 2.87524096 3.65837143 28.08550000 0.17393281 -0.99717278 0.72276357 +Si 2.23132168 5.13344674 5.45717663 28.08550000 0.36811486 -0.18393415 0.46785695 +Si 4.01578535 0.52759389 3.23619503 28.08550000 -1.22233045 0.22070915 0.93234987 +Si 4.32061672 1.12761380 5.61971440 28.08550000 0.54818618 -0.12098583 -0.30880260 +Si 4.05559353 3.87763994 7.47885087 28.08550000 -0.53086800 0.85881452 -0.86845924 +Si 5.09506697 6.51905680 8.56947737 28.08550000 0.23944426 -0.63481770 -1.43443926 +Si 3.30047437 3.43479017 -0.30194672 28.08550000 0.40375369 -0.28069247 0.00711553 +Si 5.73400880 5.64080095 1.94211215 28.08550000 -0.65984122 0.44269048 0.06822654 +Si 3.78555843 7.33874793 3.28956299 28.08550000 0.51097975 -0.56528299 0.52900627 +Si 5.43124195 7.78808925 5.30886956 28.08550000 0.19819143 0.90569859 -0.37272433 +Si 6.34797157 3.43343292 4.40803391 28.08550000 0.01793344 -0.07730381 -0.74898831 +Si 9.13009092 6.03849333 4.17919365 28.08550000 0.36429163 0.91895159 -0.14345161 +Si 7.59854936 7.64207919 7.00312087 28.08550000 -0.61542336 0.04616364 0.13910619 +Si 8.25517763 8.74846282 9.22967279 28.08550000 -0.09476778 -0.33521991 -0.24573549 diff --git a/Examples/sscha_and_aiida/flare_config.yaml b/Examples/sscha_and_aiida/flare_config.yaml new file mode 100644 index 000000000..3104198d2 --- /dev/null +++ b/Examples/sscha_and_aiida/flare_config.yaml @@ -0,0 +1,32 @@ +# ======================= SGP ML ========================= # +# See also the official FLARE documentation for more details: +# - Docs: https://mir-group.github.io/flare/ +# - GitHub: https://github.com/mir-group/flare/ +# ======================================================== # +gp: SGP_Wrapper +kernels: + - name: NormalizedDotProduct + sigma: 2.0 + power: 2 +descriptors: + - name: B2 + nmax: 8 + lmax: 3 + cutoff_function: quadratic + radial_basis: chebyshev +energy_noise: 0.01 +forces_noise: 0.05 +stress_noise: 0.0001 +species: + - 14 # Si +single_atom_energies: + - -154.272015018195 # Si +cutoff: 4.0 +variance_type: local +opt_algorithm: L-BFGS-B +bounds: [[0.1,6.0],[0.01,1.0],[0.01,1.00],[0.0001,0.005]] +max_iterations: 100 +use_mapping: False +energy_training: True +force_training: True +stress_training: True diff --git a/Examples/sscha_and_aiida/model.json b/Examples/sscha_and_aiida/model.json new file mode 100644 index 000000000..b69f825d7 --- /dev/null +++ b/Examples/sscha_and_aiida/model.json @@ -0,0 +1 @@ +{"results": {"energy": -2415.076078083993, "forces": [[-1.2391447946429253, 1.8763116548070684, -0.7715143337845802], [-0.6904070042073727, -0.09276823792606592, -1.0441933199763298], [1.7076562400907278, 0.955709844827652, 1.3931293040513992], [-0.8789889514446259, 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13, 4, 1], [12, 7, 3, 14, 10, 8, 9, 2, 13, 5, 11, 15, 0, 6, 4, 1], [2, 1], [11, 8], [12, 13], [14, 7], [11, 8], [1, 4], [7, 11, 14], [9, 4, 7], [15, 9, 0, 8, 6], [6, 8, 0], [15, 5, 12], [4, 7, 2, 1], [10, 11], [0, 6], [11, 6, 10], [2, 3, 12, 9], [3, 10, 4], [2, 8], [4], [6, 10, 15], [3], [2], [7, 10, 11, 3], [13, 1, 2, 8], [13, 15, 12, 10], [9, 5], [9, 7, 8, 1], [11, 6], [11, 3, 1, 15, 5, 0, 6], [6, 7], [10], [11, 2], [2, 7], [9], [15, 12], [0, 12, 9, 5, 15]]]}, "use_mapping": false, "mgp_model": null, "class": "SGP_Calculator"} \ No newline at end of file diff --git a/Examples/sscha_and_aiida/qha.py b/Examples/sscha_and_aiida/qha.py new file mode 100644 index 000000000..6c32b4cc4 --- /dev/null +++ b/Examples/sscha_and_aiida/qha.py @@ -0,0 +1,143 @@ +"""Script to run QHA with FLARE calculator.""" +import numpy as np + +from ase import units, Atoms +from ase.io import read +from ase.optimize import BFGS +from ase.constraints import ExpCellFilter + +from phonopy import Phonopy +from phonopy.structure.atoms import PhonopyAtoms + +from flare.bffs.sgp.calculator import SGP_Calculator +from flare.atoms import FLARE_Atoms + +structure_filepath = 'Si.pwi' +model_filepath = 'model.json' +initial_vcrelax = True +fmax = 0.001 +scale_i = 0.8 +scale_f = 1.2 +scale_step = 12 +supercell_matrix = [4, 4, 4] +distance = 0.01 +t_min = 0 +t_max = 300 +symmetrize = True +primitive_matrix = None +mesh = 100 +unitcell0 = read(structure_filepath) + +flare_calc, _ = SGP_Calculator.from_file(model_filepath) +unitcell0.calc = flare_calc + +def run() -> None: + """Run QHA calculation.""" + # Initial optimization + print("Running initial geometry optimization...", flush=True) + if initial_vcrelax: + print("Initial volume: ", unitcell0.get_volume(), flush=True) + unitcell = geometry_optimization( + unitcell0, + vcrelax=initial_vcrelax, + fmax=fmax, + ) + if initial_vcrelax: + print("Final volume: ", unitcell.get_volume(), flush=True) + + # Run equation of state + print("Running equation of state...", flush=True) + all_scaled_atoms, energies = run_eos(unitcell) + + print("Running phonons for each volume...") + start_index = -energies.index(min(energies)) + for scaled_atoms in all_scaled_atoms: + phonons(scaled_atoms, filename=f'./thermal_properties.yaml-{start_index}') + start_index += 1 + print("Run completed") + +def run_eos(unitcell: Atoms) -> tuple[tuple[Atoms], list]: + """Run equation of states.""" + energies, volumes = [], [] + all_scaled_atoms = [] + + scale_factors = np.linspace(scale_i, scale_f, scale_step) + + for scale_factor in scale_factors: + scaled_atoms = scale_and_relax(unitcell, scale_factor, fmax=fmax) + all_scaled_atoms.append(scaled_atoms) + energies.append(scaled_atoms.get_potential_energy()) + volumes.append(scaled_atoms.get_volume()) + + np.savetxt('./e-v.dat', np.array([volumes, energies]).T) + + return all_scaled_atoms, energies + +def phonons(atoms: Atoms, filename: str = None) -> None: + """Run phonons using Phonopy.""" + unitcell = PhonopyAtoms( + symbols=atoms.get_chemical_symbols(), + numbers=atoms.get_atomic_numbers(), + scaled_positions=atoms.get_scaled_positions(), + cell=atoms.get_cell(), + ) + + ph = Phonopy( + unitcell=unitcell, + primitive_matrix=primitive_matrix, + supercell_matrix=supercell_matrix, + ) + + ph.generate_displacements(distance=distance) + supercells = ph.supercells_with_displacements + + sets_of_forces = [] + for supercell in supercells: + cell, scaled_positions, numbers = supercell.totuple() + supercell_atoms = Atoms( + cell=cell, + scaled_positions=scaled_positions, + numbers=numbers, + calculator=flare_calc, + ) + sets_of_forces.append(supercell_atoms.get_forces()) + + ph.forces = sets_of_forces + ph.produce_force_constants() + + if symmetrize: + ph.symmetrize_force_constants() + ph.symmetrize_force_constants_by_space_group() + + ph.run_mesh(mesh=mesh) + ph.run_thermal_properties(t_min=t_min, t_max=t_max) + ph.thermal_properties.write_yaml(filename) + + +def geometry_optimization(atoms: Atoms, vcrelax: bool = False, fmax: float = 0.001) -> Atoms: + """Optimize geometry of the given atoms.""" + if vcrelax: + ecf = ExpCellFilter(atoms, scalar_pressure=0) + optimizer = BFGS(ecf) + else: + optimizer = BFGS(atoms=atoms) + + optimizer.run(fmax=fmax) + + if vcrelax: + return optimizer.atoms.atoms + return optimizer.atoms + + +def scale_and_relax(atoms: Atoms, scale_factor: float, fmax: float = 0.001) -> Atoms: + """Scale and relax the atoms of an ASE Atoms object.""" + ase = atoms.copy() + ase.calc = atoms.calc + ase.set_cell(ase.get_cell() * float(scale_factor) ** (1 / 3), scale_atoms=True) + + return geometry_optimization(ase, vcrelax=False, fmax=fmax) + + +if __name__ == "__main__": + run() + \ No newline at end of file diff --git a/Examples/sscha_and_aiida/run_aiida_flare_sscha.py b/Examples/sscha_and_aiida/run_aiida_flare_sscha.py new file mode 100644 index 000000000..d8b60aaa1 --- /dev/null +++ b/Examples/sscha_and_aiida/run_aiida_flare_sscha.py @@ -0,0 +1,123 @@ +"""Test for an actual AiiDA-FLARE-powered ensemble computation.""" +import numpy as np + +from ase.io import read +from ase.build import bulk, make_supercell +from ase.calculators.lj import LennardJones + +from cellconstructor.Phonons import Phonons, compute_phonons_finite_displacements +from cellconstructor.Structure import Structure +from sscha.aiida_ensemble import AiiDAEnsemble +from sscha.SchaMinimizer import SSCHA_Minimizer +from sscha.Relax import SSCHA +from sscha.Utilities import IOInfo + +from aiida import load_profile +from aiida_quantumespresso.common.types import ElectronicType + +from flare.bffs.sgp.calculator import SGP_Calculator +from sscha.ml.flare import get_model + +load_profile() + + +structure_filename = 'Si.pwi' +supercell = [2,2,2] +temperature = 300 +pressure = 0 +number_of_configurations = 50 +flare_config_filename = 'flare_config.yaml' +std_tolerance_factor = -0.01 +update_threshold = abs(std_tolerance_factor * 0.1) +seed_number = 0 +batch_number = number_of_configurations +check_time = 3 +max_iterations = 10 +meaningful_factor = 0.01 +kong_liu_ratio = 0.5 +minimization_step = 0.1 + + +def main(): + """Run with AiiDA-QuantumESPRESSO + FLARE + SSCHA @ NPT.""" + # =========== GENERAL INPUTS =============== # + np.random.seed(seed_number) + atoms = read(structure_filename) + + # =========== FLARE MODEL =============== # + # flare_calc, _ = SGP_Calculator.from_file('./model.json') # if you already have a model + flare_calc, _ = get_model(flare_config_filename) + + # =========== DYNAMICAL MATRIX =============== # + dyn = Phonons("Si-dynamical-matrix", nqirr=3) + + # (*) If you have a pre-existing model, you can compute the dynamical matrix with it + # structure = Structure() + # structure.generate_from_ase_atoms(atoms) + # dyn = compute_phonons_finite_displacements(structure, flare_calc, supercell=supercell) + + dyn.Symmetrize() + dyn.ForcePositiveDefinite() + + # =========== AIIDA ENSEMBLE =============== # + ensemble = AiiDAEnsemble(dyn, temperature) + ensemble.set_otf( + flare_calc, + std_tolerance_factor=std_tolerance_factor, + max_atoms_added=-1, + update_threshold=update_threshold, + update_style="threshold", + train_hyps=(1,np.inf), + ) + + # =========== AiiDA INPUTS =============== # + pw_code_label = 'pw@localhost' + aiida_inputs = dict( + pw_code=pw_code_label, + protocol='fast', + overrides={ + 'clean_workdir': True, + 'meta_parameters':{'conv_thr_per_atom': 1e-8}, + 'kpoints_distance': 0.4, + }, + options={ + 'resources':{'num_machines': 1, 'num_mpiprocs_per_machine': 4,}, + 'prepend_text':'eval "$(conda shell.bash hook)"\nconda activate base\nexport OMP_NUM_THREADS=1', + }, + electronic_type=ElectronicType.METAL, + batch_number=batch_number, + check_time=check_time, + ) + + # =========== SSCHA SETTINGS & COMPUTE =============== # + minim = SSCHA_Minimizer(ensemble) + minim.set_minimization_step(minimization_step) + minim.kong_liu_ratio = kong_liu_ratio # default 0.5 + minim.meaningful_factor = meaningful_factor + + relax = SSCHA( + minimizer=minim, + aiida_inputs=aiida_inputs, + N_configs=number_of_configurations, + max_pop=max_iterations, + save_ensemble=True, + ) + + ioinfo = IOInfo() + ioinfo.SetupSaving(f'./minim_t{temperature}') + relax.setup_custom_functions( custom_function_post = ioinfo.CFP_SaveAll ) + + # Run the NPT simulation + relax.vc_relax( + target_press = pressure, + restart_from_ens = False, + ensemble_loc = f'./ensembles_P{pressure}_T{temperature}', + ) + + # Print in standard output + relax.minim.finalize() + + +if __name__ == '__main__': + main() + diff --git a/Examples/sscha_and_aiida/run_aiida_sscha.py b/Examples/sscha_and_aiida/run_aiida_sscha.py index a6134521f..646e61d66 100644 --- a/Examples/sscha_and_aiida/run_aiida_sscha.py +++ b/Examples/sscha_and_aiida/run_aiida_sscha.py @@ -31,7 +31,7 @@ directory_output = "./thermal_expansion" aiida_inputs = dict( - pw_code_label=pw_code_label, + pw_code=pw_code_label, protocol='precise', overrides={ 'pseudo_family': 'SSSP/1.3/PBEsol/precision', diff --git a/Examples/sscha_and_aiida/run_flare_sscha.py b/Examples/sscha_and_aiida/run_flare_sscha.py new file mode 100644 index 000000000..a9963d6d4 --- /dev/null +++ b/Examples/sscha_and_aiida/run_flare_sscha.py @@ -0,0 +1,110 @@ +"""Test for an actual FLARE-powered ensemble computation.""" +import os +import numpy as np +from ase.io import read + +from cellconstructor.Phonons import Phonons, compute_phonons_finite_displacements +from cellconstructor.Structure import Structure +from sscha.Ensemble import Ensemble +from sscha.SchaMinimizer import SSCHA_Minimizer +from sscha.Relax import SSCHA +from sscha.Utilities import IOInfo + +from flare.bffs.sgp.calculator import SGP_Calculator + + +def main(): + """Run with FLARE + SSCHA @ NPT.""" + # =========== GENERAL INPUTS =============== # + np.random.seed(0) + structure_filename = 'Si.pwi' + number_of_configurations = 50 + max_iterations = 10 + temperature_i = 300 + temperature_f = 300 + temperature_step = 10 + pressure = 0 + meaningful_factor = 0.01 + kong_liu_ratio = 0.5 + minimization_step = 0.1 + supercell = [2,2,2] + restart_from_previous_dyn = True + restart_from_ens = False + + atoms = read(structure_filename) + + # =========== FLARE MODEL =============== # + flare_calc, _ = SGP_Calculator.from_file('./otf_run_flare.json') + + # =========== DYNAMICAL MATRIX =============== # + dyn = Phonons("Si-dynamical-matrix", nqirr=3) + + # (*) If you have a pre-existing model, you can compute the dynamical matrix with it + # structure = Structure() + # structure.generate_from_ase_atoms(atoms) + # dyn = compute_phonons_finite_displacements(structure, flare_calc, supercell=supercell) + + dyn.Symmetrize() + dyn.ForcePositiveDefinite() + + if not os.path.exists("./thermal_expansion"): + os.makedirs("./thermal_expansion") + + # We cycle over several temperatures + temperature = temperature_i + volumes = [] + temperatures = [] + + while temperature <= temperature_f: + ensemble = Ensemble(dyn, temperature) + + minim = SSCHA_Minimizer(ensemble) + minim.set_minimization_step(minimization_step) + minim.kong_liu_ratio = kong_liu_ratio # default 0.5 + minim.meaningful_factor = meaningful_factor + + relax = SSCHA( + minimizer=minim, + ase_calculator=flare_calc, + N_configs=number_of_configurations, + max_pop=max_iterations, + save_ensemble=True, + ) + + ioinfo = IOInfo() + ioinfo.SetupSaving(f'./thermal_expansion/minim_t{temperature}') + relax.setup_custom_functions( custom_function_post = ioinfo.CFP_SaveAll) + + # Run the NVT simulation + relax.vc_relax( + target_press = pressure, + restart_from_ens = restart_from_ens, + ensemble_loc = f'./ensembles_P{pressure}_T{temperature}_flare', + ) + + # Print in standard output + relax.minim.finalize() + + # Save the volume and temperature + volumes.append(relax.minim.dyn.structure.get_volume()) + temperatures.append(temperature) + relax.minim.dyn.save_qe(f"./thermal_expansion/sscha_T{temperature}_dyn") + + # Start the next simulation from the converged value at this temperature + if restart_from_previous_dyn: + dyn = relax.minim.dyn + + # Increase temperature + temperature += temperature_step + + # Save thermal expension + np.savetxt( + "./thermal_expansion/thermal_expansion.dat", + np.transpose([temperatures, volumes]), + header = "Temperature [K]; Volume [A^3]", + ) + + +if __name__ == '__main__': + main() + diff --git a/Examples/sscha_and_aiida/submit.sh b/Examples/sscha_and_aiida/submit.sh new file mode 100755 index 000000000..8b1b15efc --- /dev/null +++ b/Examples/sscha_and_aiida/submit.sh @@ -0,0 +1,9 @@ +#!/bin/bash + +eval "$(conda shell.bash hook)" +conda activate base +export OMP_NUM_THREADS=4 + +python run_aiida_flare_sscha.py > log2 + +python run_flare_sscha.py > log3 diff --git a/Modules/Ensemble.py b/Modules/Ensemble.py index 7c8f8c38f..6b78bf23c 100644 --- a/Modules/Ensemble.py +++ b/Modules/Ensemble.py @@ -1,11 +1,16 @@ # -*- coding: utf-8 -*- -from __future__ import print_function +from __future__ import print_function, annotations import sys, os import warnings import numpy as np import time #from scipy.special import tanh, sinh, cosh - +try: + from typing import Union + from flare.bffs.gp import GaussianProcess + from flare.bffs.sgp import SGP_Wrapper +except ImportError: + pass """ This is part of the program python-sscha @@ -171,6 +176,25 @@ def __init__(self, dyn0, T0, supercell = None, **kwargs): self.pols_0 = None self.current_w = None self.current_pols = None + + # On-the-fly key-word. + # Eventually it will be best to devise a class for this instead. + self.gp_model = None + self.flare_calc = None + self.std_tolerance = None + self.max_atoms_added = None + self.update_style = None + self.update_threshold = None + self.build_mode = None + self.output = None + self.output_name = None + self.checkpt_name = None + self.flare_name = None + self.atoms_name = None + self.checkpt_files = None + self.write_model = None + self.init_atoms = None + self.train_hyps = None # The frequencies and polarizations of the ensemble # In q space @@ -4181,10 +4205,6 @@ def get_energy_forces(self, ase_calculator, compute_stress = True, stress_numeri i0 += 1 - - - - # Collect all togheter if parallel: @@ -4221,6 +4241,7 @@ def get_energy_forces(self, ase_calculator, compute_stress = True, stress_numeri timer.execute_timed_function(self.init) else: self.init() + def w_to_a(self,w, T): n = len(w) a = np.zeros(n) @@ -4230,6 +4251,89 @@ def w_to_a(self,w, T): a[:] = np.sqrt((1.0 / np.tanh(0.5 * w * 315774.65221921849 / T)) / (2.0 * w)) return a + def set_otf( + self, + flare_calc, + # flare args + write_model: int = 0, + init_atoms: list[int] | None = None, + # otf args + std_tolerance_factor: float = 1, + output_name: str = "otf_run", + max_atoms_added: int = 1, + update_style: str = "add_n", + update_threshold: float | None = None, + # other args + build_mode="bayesian", + train_hyps: tuple = (1,np.inf), + ): + """Set on-the-fly training. + + Args: + ---- + init_atoms (List[int], optional): List of atoms from the input + structure whose local environments and force components are + used to train the initial GP model. If None is specified, all + atoms are used to train the initial GP. Defaults to None. + + """ + from flare.io.output import Output + from flare.bffs.gp.calculator import FLARE_Calculator + from flare.bffs.sgp.calculator import SGP_Calculator + + if not isinstance(flare_calc, (FLARE_Calculator, SGP_Calculator)): + raise ValueError("`flare_calc` must be either a `FLARE_Calculator` or `SGP_Calculator`") + + self.flare_calc = flare_calc + self.gp_model = flare_calc.gp_model + self.init_atoms = init_atoms + + # set otf + self.std_tolerance = std_tolerance_factor + self.max_atoms_added = max_atoms_added + self.update_style = update_style + self.update_threshold = update_threshold + + # other args + self.build_mode = build_mode + + if self.build_mode not in ["bayesian", "direct"]: + raise Exception("build_mode needs to be 'bayesian' or 'direct'") + + # Sanity check + if self.build_mode == "direct": + assert (self.update_style is None) and ( + self.update_threshold is None + ), "In 'direct' mode, please set update_style=None, and update_threshold=None" + + if self.update_style == "add_n": + assert self.update_threshold is None, ( + "When update_style='add_n', the update_threshold does not take any effect," + "please set update_threshold=None" + ) + + # set logger + self.output = Output(output_name, always_flush=True, print_as_xyz=True) + self.output_name = output_name + + self.checkpt_name = self.output_name + "_checkpt.json" + self.flare_name = self.output_name + "_flare.json" + self.atoms_name = self.output_name + "_atoms.json" + self.checkpt_files = [ + self.checkpt_name, + self.flare_name, + self.atoms_name, + ] + + self.write_model = write_model + + if train_hyps[0] == "inf": + train_hyps[0] = np.inf + if train_hyps[1] == "inf": + train_hyps[1] = np.inf + self.train_hyps = train_hyps + + @@ -4377,3 +4481,4 @@ def _wrapper_julia_vector_vector_fourier(*args, **kwargs): return julia.Main.multiply_vector_vector_fourier(*args, **kwargs) + \ No newline at end of file diff --git a/Modules/aiida_ensemble.py b/Modules/aiida_ensemble.py index 87c61db48..25cba124d 100644 --- a/Modules/aiida_ensemble.py +++ b/Modules/aiida_ensemble.py @@ -1,187 +1,512 @@ -"""Module for handling automated calculation via aiida-quantumespress.""" +# -*- coding: utf-8 -*- +"""Module for handling automated calculation via aiida-quantumespresso.""" from __future__ import annotations +from typing import Literal +from copy import copy, deepcopy import time +import sys + +from ase import units +from cellconstructor.Structure import Structure import numpy as np -from copy import copy -import cellconstructor +from numpy import ndarray from .Ensemble import Ensemble + try: - import aiida - import aiida_quantumespresso + from aiida.orm import WorkChainNode from qe_tools import CONSTANTS - - gpa_to_rybohr3 = 1. / (CONSTANTS.ry_si/ CONSTANTS.bohr_si**3 / 1.0e9) # GPa -> Ry/Bohr^3 + + gpa_to_rybohr3 = 1.0 / (CONSTANTS.ry_si / CONSTANTS.bohr_si**3 / 1.0e9) # GPa -> Ry/Bohr^3 + ase_stress_units = -1.0 * gpa_to_rybohr3 * units.Ry / units.Bohr**3 # convention as in ASE (sign and eV/Ang^3) except ImportError: import warnings warnings.warn('aiida or aiida-quantumespresso are not installed') +try: + from flare.atoms import FLARE_Atoms + from flare.io.output import compute_mae + from flare.learners.utils import get_env_indices, is_std_in_bound +except ImportError: + pass + class AiiDAEnsemble(Ensemble): """Ensemble subclass to interface SSCHA with aiida-quantumespresso.""" - def compute_ensemble( - self, + def compute_ensemble( # pylint: disable=arguments-renamed + self, pw_code: str, - protocol: str = 'moderate', - options: dict = None, - overrides: dict = None, - group_label: str = None, + protocol: Literal['fast', 'balanced', 'stringent'] = 'balanced', + options: dict | None = None, + overrides: dict | None = None, + group_label: str | None = None, + waiting_time: int | float = 2.5, + batch_number: int = 1, + check_time: int = 60, **kwargs - ): - """Get ensemble properties. - - All the parameters refer to the - :func:`aiida_quantumespresso.workflows.pw.base.PwBaseWorkChain.get_builder_from_protocol` - method. - - Parameters - --------- - pw_code: - The string associated with the AiiDA code for `pw.x` - protocol: - The protocol to be used; available protocols are 'fast', 'moderate' and 'precise' - options: - The options for the calculations, such as the resources, wall-time, etc. - overrides: - The overrides for the get_builder_from_protocol - group_label: - The group label where to add the submitted nodes for eventual future inspection - kwargs: - The kwargs for the get_builder_from_protocol + ) -> None: + """Compute ensemble properties. + + Args: + ---- + pw_code: The string associated with the AiiDA code for `pw.x` + protocol: The protocol to be used; available protocols are 'fast', 'balanced' and 'stringent' + options: The options for the calculations, such as the resources, wall-time, etc. + overrides: The overrides for the :func:`aiida_quantumespresso.workflows.pw.base.PwBaseWorkChain.get_builder_from_protocol` + group_label: The group label where to add the submitted nodes for eventual future inspection + waiting_time: Time delay in seconds for WorkChain submission; usefull for many configurations + batch_number: Number of batches used to split the submission of all the structures, one after the other. + For example: 2 would submit two batches, computing the first one, then the second. + This is particularly useful when performing on-the-fly simulations, so that the ML potential + can be trained on previous batches and (hopefully) predict on the following batches. + check_time: Seconds to wait before checking the status of the submitted workchains + kwargs: The kwargs for the get_builder_from_protocol + """ from aiida.orm import load_group - - group = None if group_label is None else load_group(group_label) - + + try: + group = None if group_label is None else load_group(group_label) + except: # NotExsistent + from aiida.orm import Group + group = Group(group_label) + group.store() + # Check if not all the calculation needs to be done if self.force_computed is None: self.force_computed = np.array([False] * self.N, dtype=bool) - self.has_stress = True # by default we calculate stresses with the `get_builder_from_protocol` + self.has_stress = True # by default we calculate stresses with the `get_builder_from_protocol` if overrides: try: tstress = overrides['pw']['parameters']['CONTROL']['tstress'] self.has_stress = tstress except KeyError: pass - - # ============= AIIDA SECTION ============= # - workchains = submit_and_get_workchains( - structures=self.structures, - pw_code=pw_code, - temperature=self.current_T, - protocol=protocol, - options=options, - overrides=overrides, - **kwargs - ) + + structures = copy(self.structures) + dft_counts = 0 + dft_indices_batches = split_array(list(range(len(structures))), batch_number) # store here the indices to run with DFT/AiiDA - if group: - group.add_nodes(workchains) - - workchains_copy = copy(workchains) - while(workchains_copy): - workchains_copy = get_running_workchains(workchains_copy, self.force_computed) - if workchains_copy: - time.sleep(60) # wait before checking again + if batch_number > 1: + print(f"Submission in batches is active. Number of batches that will be submitted: {batch_number}") - for i, is_computed in enumerate(self.force_computed): - if is_computed: - out = workchains[i].outputs - self.energies[i] = out.output_parameters.dict.energy / CONSTANTS.ry_to_ev - self.forces[i] = out.output_trajectory.get_array('forces')[-1] / CONSTANTS.ry_to_ev - if self.has_stress: - self.stresses[i] = out.output_trajectory.get_array('stress')[-1] * gpa_to_rybohr3 - # ============= AIIDA SECTION ============= # + for batch_n, dft_indices in enumerate(dft_indices_batches): + dft_indices = dft_indices.tolist() + if batch_number > 1: + print(f"Batch submitted: {batch_n+1}/{batch_number}") + + # ================ FLARE SECTION ================= # + # If a model is specified and it's not empty, try to predict. + # Predict only the ones that are within uncertainty, the rest do via DFT/AiiDA. + if self.gp_model is not None: + number_of_atoms = structures[0].get_ase_atoms().get_global_number_of_atoms() + + if self.max_atoms_added < 0: + self.max_atoms_added = number_of_atoms + + if self.init_atoms is None: + self.init_atoms = list(range(number_of_atoms)) + + if len(self.gp_model.training_data) > 0: + self._predict_with_model(structures, dft_indices) + + dft_counts += len(dft_indices) + + # ================= AIIDA SECTION ================ # + if len(dft_indices) > 0: + workchains = submit_and_get_workchains( + structures=[structures[i] for i in dft_indices], + pw_code=pw_code, + temperature=self.current_T, + dft_indices=dft_indices, + protocol=protocol, + options=options, + overrides=overrides, + waiting_time=waiting_time, + **kwargs + ) + + sys.stdout.flush() + + if group: + group.add_nodes(workchains) + + workchains_copy = copy(workchains) + while workchains_copy: + workchains_copy = get_running_workchains(workchains_copy, self.force_computed) + if workchains_copy: + time.sleep(check_time) # wait before checking again + + # ================ UPDATE SECTION ================ # + for i, is_computed in enumerate(self.force_computed): + if is_computed and i in dft_indices: + dft_stress = None + wc = workchains[dft_indices.index(i)] - if self.has_stress: - self.stress_computed = copy(self.force_computed) + dft_energy = wc.outputs.output_parameters.dict.energy + dft_forces = wc.outputs.output_trajectory.get_array('forces')[-1] - self._clean_runs() + self.energies[i] = dft_energy / CONSTANTS.ry_to_ev # eV -> Ry + self.forces[i] = dft_forces / CONSTANTS.ry_to_ev # eV/Ang -> Ry/Ang + + if self.has_stress: + stress = wc.outputs.output_trajectory.get_array('stress')[-1] + + self.stresses[i, :, :] = stress * gpa_to_rybohr3 # GPa -> Ry/(Bohr^3) + + dft_stress = ase_stress_units * np.array([ + stress[0, 0], stress[1, 1], stress[2, 2], + stress[1, 2], stress[0, 2], stress[0, 1], + ]) # GPa -> -eV/(Ang^3) + + if self.gp_model is not None: + self._update_gp( + FLARE_Atoms.from_ase_atoms(wc.inputs.pw.structure.get_ase()), + dft_frcs=dft_forces, + dft_energy=dft_energy, + dft_stress=dft_stress, + ) + + # ================ TRAIN SECTION ================ # + if self.gp_model is not None: + if dft_counts > 0: + if self.train_hyps[0] <= len(self.gp_model.training_data) <= self.train_hyps[1]: + self._train_gp() + self._write_model() + + sys.stdout.flush() + + # ================ FINALIZE ================ # + # if self.has_stress: + # self.stress_computed = copy(self.force_computed) + + self._clean_runs(dft_counts) self.init() - def _clean_runs(self) -> None: - """Clean the failed runs and print summary.""" + def _predict_with_model( + self, + structures: list[Structure], + dft_indices: list[int], + ) -> None: + """Predict on all the structures and estimate errors. + + This is used to remove the structures indecis to not compute via AiiDA/DFT. + + Args: + ---- + structures: list of :class:`~cellconstructor.Structure.Structure` to simulate + dft_indices: list of integers related to the structures + + """ + sub_indices = deepcopy(dft_indices) + + for index in sub_indices: + structure = structures[index] + atoms = FLARE_Atoms.from_ase_atoms(structure.get_ase_atoms()) + self._compute_properties(atoms) + + # get max uncertainty atoms + if self.build_mode == 'bayesian': + env_selection = is_std_in_bound + elif self.build_mode == 'direct': + env_selection = get_env_indices + + tic = time.time() + + std_in_bound, _ = env_selection( + self.std_tolerance, + self.gp_model.force_noise, + atoms, + max_atoms_added=self.max_atoms_added, + update_style=self.update_style, + update_threshold=self.update_threshold, + ) + + self.output.write_wall_time(tic, task='Env Selection') + + if not std_in_bound: + print(f"[DFT CALLED] For structure with id={index}") + else: + print(f"[BFFS USED] For structure with id={index}") + dft_indices.remove(index) # remove index computed via ML-FF + + self.energies[index] = deepcopy(atoms.get_potential_energy()) / units.Ry # eV -> Ry + self.forces[index] = deepcopy(atoms.get_forces()) / units.Ry # eV/Ang -> Ry/Ang + if self.has_stress: + self.stresses[index, :, :] = -1 * deepcopy(atoms.get_stress(voigt=False)) * (units.Bohr**3 / units.Ry) # -eV/(Ang^3) -> Ry/(Bohr^3) + self.stress_computed[index] = True + + self.force_computed[index] = True + + sys.stdout.flush() + + + def _compute_properties(self, atoms: FLARE_Atoms) -> None: + """Compute energies, forces, stresses, and their uncertainties. + + The FLARE ASE calculator is used, and write the results. + + Args: + ---- + atoms: a :class:`flare.atoms.FLARE_Atoms` instance for which to compute properties + + """ + tic = time.time() + + atoms.calc = self.flare_calc + atoms.calc.calculate(atoms) + + self.output.write_wall_time(tic, task='Compute Properties') + + def _write_model(self) -> None: + """Write the current model in a JSON file.""" + self.flare_calc.write_model(self.flare_name) + + def _update_gp( + self, + atoms: FLARE_Atoms, + dft_frcs: ndarray, + dft_energy: float | None = None, + dft_stress: ndarray | None = None, + ) -> None: + """Update the current GP model. + + Args: + ---- + atoms (FLARE_Atoms): :class:`flare.atoms.FLARE_Atoms`` instance whose + local environments will be added to the training set. + dft_frcs (np.ndarray): DFT forces on all atoms in the structure, in eV/Angstrom. + dft_energy (float): total energy of the entire structure, in eV. + dft_stress (np.ndarray): DFT stress on structure. + Sign as in ASE (-1 in respect with QE), units in eV/Angstrom^3, + and in Voigt notation, i.e. (xx, yy, zz, yz, xz, xy). + + """ + from ase.calculators.singlepoint import SinglePointCalculator + + tic = time.time() + is_empty_model = len(self.gp_model.training_data) == 0 + + # Here we make the decision to skip adding environments, if the stds + # are within the user-defined boundaries, even if the ab-initio calculation + # was performed. This avoids slowing down the model, while the SSCHA + # is feeded with the DFT results. + if is_empty_model: + std_in_bound = False + train_atoms = self.init_atoms + else: + self._compute_properties(atoms) + + # get max uncertainty atoms + if self.build_mode == 'bayesian': + env_selection = is_std_in_bound + elif self.build_mode == 'direct': + env_selection = get_env_indices + + tic = time.time() + + std_in_bound, train_atoms = env_selection( + self.std_tolerance, + self.gp_model.force_noise, + atoms, + max_atoms_added=self.max_atoms_added, + update_style=self.update_style, + update_threshold=self.update_threshold, + ) + + self.output.write_wall_time(tic, task='Env Selection') + + # compute mae and write to output + e_mae, e_mav, f_mae, f_mav, s_mae, s_mav = compute_mae( + atoms, + self.output.basename, + atoms.potential_energy, + atoms.forces, + atoms.stress, + dft_energy, + dft_frcs, + dft_stress, + False, + ) + + if not std_in_bound: + if not is_empty_model: + stds = self.flare_calc.results.get('stds', np.zeros_like(dft_frcs)) + self.output.add_atom_info(train_atoms, stds) + + # Convert ASE stress (xx, yy, zz, yz, xz, xy) to FLARE stress + # (xx, xy, xz, yy, yz, zz). + flare_stress = None + if dft_stress is not None: + flare_stress = -np.array([ + dft_stress[0], + dft_stress[5], + dft_stress[4], + dft_stress[1], + dft_stress[3], + dft_stress[2], + ]) + + results = { + 'forces': dft_frcs, + 'energy': dft_energy, + 'free_energy': dft_energy, + 'stress': dft_stress, + } + + atoms.calc = SinglePointCalculator(atoms, **results) + + # update gp model + self.gp_model.update_db( + atoms, + dft_frcs, + custom_range=train_atoms, + energy=dft_energy, + stress=flare_stress, + ) + + self.gp_model.set_L_alpha() + self.output.write_wall_time(tic, task='Update GP') + + + def _train_gp(self) -> None: + """Optimize the hyperparameters of the current GP model.""" + tic = time.time() + + self.gp_model.train(logger_name=self.output_name + 'hyps.dat') + + self.output.write_wall_time(tic, task='Train Hyps') + + hyps, labels = self.gp_model.hyps_and_labels + if labels is None: + labels = self.gp_model.hyp_labels + + self.output.write_hyps( + labels, + hyps, + tic, # actually here there should be the actual start time of the entire simulation + self.gp_model.likelihood, + self.gp_model.likelihood_gradient, + hyps_mask=self.gp_model.hyps_mask, + ) + + def _clean_runs(self, dft_counts: int) -> None: + """Clean the failed runs and print summary. + + Args: + ---- + dft_counts (int): number of performed DFT calculations. + + """ n_calcs = np.sum(self.force_computed.astype(int)) print('=============== SUMMARY AIIDA CALCULATIONS =============== \n') print('Total structures included: ', n_calcs) - print('Structures not included : ', self.N-n_calcs, '\n') + print('Structures not included : ', self.N-n_calcs) + if self.gp_model is not None: + print('Steps using OTF-ML model : ', self.N-dft_counts) + print() print('===================== END OF SUMMARY ===================== \n') if n_calcs != self.N: self.remove_noncomputed() -def get_running_workchains(workchains: list, success: list[bool]) -> list: +def get_running_workchains(workchains: list[WorkChainNode], success: list[bool]) -> list: """Get the running workchains popping the finished ones. - + Two extra array should be given to populate the successfully finished runs. + + Args: + ---- + workchains: list of :class:`~aiida.orm.WorkChainNode` + success: list where to store whether the workchains finished successfully or not. + """ wcs_left = copy(workchains) for workchain in workchains: - if workchain.is_finished: + if workchain.is_terminated: if workchain.is_failed: print(f'[FAILURE] for with PK={workchain.pk}') else: index = int(workchain.label.split('_')[-1]) success[index] = True print(f'[SUCCESS] for with PK={workchain.pk}') - - wcs_left.remove(workchain) # here it may be critical - + + wcs_left.remove(workchain) # here it may be critical + return wcs_left def submit_and_get_workchains( - structures: list[cellconstructor.Structure.Structure], + structures: list[Structure], pw_code: str, temperature: float | int, + dft_indices: list[int], protocol: str = 'moderate', options: dict = None, overrides: dict = None, + waiting_time: int | float = 2.5, **kwargs -): +) -> list[WorkChainNode]: """Submit and return the workchains for a list of :class:`~cellconstructor.Structure.Structure`. - Parameters - --------- - structures: - a list of :class:`~cellconstructor.Structure.Structure` to run via PwBaseWorkChain. - pw_code: - The string associated with the AiiDA code for `pw.x` - temperature: - The temperature corresponding to the structures ensemble - protocol: - The protocol to be used; available protocols are 'fast', 'moderate' and 'precise' - options: - The options for the calculations, such as the resources, wall-time, etc. - overrides: - The overrides for the get_builder_from_protocol - kwargs: - The kwargs for the get_builder_from_protocol + Args: + ---- + structures: a list of :class:`~cellconstructor.Structure.Structure` to run via PwBaseWorkChain. + pw_code: The string associated with the AiiDA code for `pw.x` + temperature: The temperature corresponding to the structures ensemble + dft_indices: The indices of the compute ensemble related to the structures. + protocol: The protocol to be used; available protocols are 'fast', 'moderate' and 'precise' + options: The options for the calculations, such as the resources, wall-time, etc. + overrides: The overrides for the get_builder_from_protocol + waiting_time: Time delay in seconds for WorkChain submission; usefull for many configurations + kwargs: The kwargs for the get_builder_from_protocol + """ from aiida.engine import submit - from aiida.plugins import WorkflowFactory from aiida.orm import StructureData + from aiida.plugins import WorkflowFactory PwBaseWorkChain = WorkflowFactory('quantumespresso.pw.base') structures_data = [StructureData(ase=cc.get_ase_atoms()) for cc in structures] workchains = [] - for i, structure in enumerate(structures_data): + for i, structure in zip(dft_indices, structures_data): builder = PwBaseWorkChain.get_builder_from_protocol( - code=pw_code, - structure=structure, - protocol=protocol, - options=options, - overrides=overrides, - **kwargs + code=pw_code, structure=structure, protocol=protocol, options=options, overrides=overrides, **kwargs ) - builder.metadata.label = 'T_{}_id_{}'.format(temperature, i) + builder.metadata.label = f'T_{temperature}_id_{i}' workchains.append(submit(builder)) - print(f'Launched with PK={workchains[-1].pk}') + print(f'Launched with id={i} PK={workchains[-1].pk}') + time.sleep(waiting_time) + + return workchains + +def split_array(array: list, n: int) -> list[list]: + """Split a generic array into N subarrays. - return workchains \ No newline at end of file + .. note:: if `n` is larger then len(array) + + Args: + ---- + array: a flat array to split into (semi)equal pieces. + n: number of pieces + + """ + array = np.array(array) + # Ensure N does not exceed the number of elements in the array + n = min(n, len(array)) + + # Calculate the size of each chunk + chunk_sizes = np.full(n, len(array) // n) + chunk_sizes[:len(array) % n] += 1 + + # Generate the indices at which to split the array + indices = np.cumsum(chunk_sizes) + + # Split the array at the calculated indices + return np.split(array, indices[:-1]) \ No newline at end of file diff --git a/Modules/ml/__init__.py b/Modules/ml/__init__.py new file mode 100644 index 000000000..7e1dbfb51 --- /dev/null +++ b/Modules/ml/__init__.py @@ -0,0 +1 @@ +"""Module for machine learning functionalities.""" \ No newline at end of file diff --git a/Modules/ml/flare.py b/Modules/ml/flare.py new file mode 100644 index 000000000..61f8f9571 --- /dev/null +++ b/Modules/ml/flare.py @@ -0,0 +1,240 @@ +"""Utility functions for setting up FLARE models.""" +from __future__ import annotations + +import sys, json, yaml +import numpy as np +from ase.symbols import symbols2numbers + + +def get_flare_calc(flare_config): + """Set up ASE flare calculator.""" + gp_name = flare_config.get("gp") + if gp_name == "GaussianProcess": + return get_gp_calc(flare_config) + elif gp_name == "SGP_Wrapper": + return get_sgp_calc(flare_config) + else: + raise NotImplementedError(f"{gp_name} is not implemented") + + +def get_gp_calc(flare_config): + """Return a FLARE_Calculator with gp from GaussianProcess.""" + from flare.bffs.gp import GaussianProcess + from flare.bffs.mgp import MappedGaussianProcess + from flare.bffs.gp.calculator import FLARE_Calculator + from flare.utils.parameter_helper import ParameterHelper + + gp_file = flare_config.get("file", None) + + # Load GP from file + if gp_file is not None: + with open(gp_file, "r") as f: + gp_dct = json.loads(f.readline()) + if gp_dct.get("class", None) == "FLARE_Calculator": + flare_calc = FLARE_Calculator.from_file(gp_file) + else: + gp, _ = GaussianProcess.from_file(gp_file) + flare_calc = FLARE_Calculator(gp) + return flare_calc + + # Create gaussian process model + kernels = flare_config.get("kernels") + hyps = flare_config.get("hyps", "random") + opt_algorithm = flare_config.get("opt_algorithm", "BFGS") + max_iterations = flare_config.get("max_iterations", 20) + bounds = flare_config.get("bounds", None) + + gp_parameters = flare_config.get("gp_parameters") + n_cpus = flare_config.get("n_cpus", 1) + use_mapping = flare_config.get("use_mapping", False) + + # set up GP hyperparameters + pm = ParameterHelper( + kernels=kernels, + random=True, + parameters=gp_parameters, + ) + hm = pm.as_dict() + if hyps == "random": + hyps = hm["hyps"] + + gp_model = GaussianProcess( + kernels=kernels, + component="mc", + hyps=hyps, + cutoffs=hm["cutoffs"], + hyps_mask=None, + hyp_labels=hm["hyp_labels"], + opt_algorithm=opt_algorithm, + maxiter=max_iterations, + parallel=n_cpus > 1, + per_atom_par=flare_config.get("per_atom_par", True), + n_cpus=n_cpus, + n_sample=flare_config.get("n_sample", 100), + output=None, + name=flare_config.get("name", "default_gp"), + energy_noise=flare_config.get("energy_noise", 0.01), + ) + + # create mapped gaussian process + if use_mapping: + grid_params = flare_config.get("grid_params") + var_map = flare_config.get("var_map", "pca") + unique_species = flare_config.get("unique_species") + coded_unique_species = symbols2numbers(unique_species) + mgp_model = MappedGaussianProcess( + grid_params=grid_params, + unique_species=coded_unique_species, + n_cpus=n_cpus, + var_map=var_map, + ) + else: + mgp_model = None + + flare_calc = FLARE_Calculator( + gp_model=gp_model, + mgp_model=mgp_model, + par=n_cpus > 1, + use_mapping=use_mapping, + ) + return flare_calc, kernels + + +def get_sgp_calc(flare_config): + """Return a SGP_Calculator with sgp from SparseGP.""" + from flare.bffs.sgp._C_flare import NormalizedDotProduct, SquaredExponential + from flare.bffs.sgp._C_flare import B2, B3, TwoBody, ThreeBody, FourBody + from flare.bffs.sgp import SGP_Wrapper + from flare.bffs.sgp.calculator import SGP_Calculator + + sgp_file = flare_config.get("file", None) + + # Load sparse GP from file + if sgp_file is not None: + with open(sgp_file, "r") as f: + gp_dct = json.loads(f.readline()) + if gp_dct.get("class", None) == "SGP_Calculator": + flare_calc, kernels = SGP_Calculator.from_file(sgp_file) + else: + sgp, kernels = SGP_Wrapper.from_file(sgp_file) + flare_calc = SGP_Calculator(sgp) + return flare_calc, kernels + + kernels = flare_config.get("kernels") + opt_algorithm = flare_config.get("opt_algorithm", "BFGS") + max_iterations = flare_config.get("max_iterations", 20) + bounds = flare_config.get("bounds", None) + use_mapping = flare_config.get("use_mapping", False) + + # Define kernels. + kernels = [] + for k in flare_config["kernels"]: + if k["name"] == "NormalizedDotProduct": + kernels.append(NormalizedDotProduct(k["sigma"], k["power"])) + elif k["name"] == "SquaredExponential": + kernels.append(SquaredExponential(k["sigma"], k["ls"])) + else: + raise NotImplementedError(f"{k['name']} kernel is not implemented") + + # Define descriptor calculators. + n_species = len(flare_config["species"]) + cutoff = flare_config["cutoff"] + descriptors = [] + for d in flare_config["descriptors"]: + if "cutoff_matrix" in d: # multiple cutoffs + assert np.allclose(np.array(d["cutoff_matrix"]).shape, (n_species, n_species)),\ + "cutoff_matrix needs to be of shape (n_species, n_species)" + + if d["name"] == "B2": + radial_hyps = [0.0, cutoff] + cutoff_hyps = [] + descriptor_settings = [n_species, d["nmax"], d["lmax"]] + if "cutoff_matrix" in d: # multiple cutoffs + desc_calc = B2( + d["radial_basis"], + d["cutoff_function"], + radial_hyps, + cutoff_hyps, + descriptor_settings, + d["cutoff_matrix"], + ) + else: + desc_calc = B2( + d["radial_basis"], + d["cutoff_function"], + radial_hyps, + cutoff_hyps, + descriptor_settings, + ) + + elif d["name"] == "B3": + radial_hyps = [0.0, cutoff] + cutoff_hyps = [] + descriptor_settings = [n_species, d["nmax"], d["lmax"]] + desc_calc = B3( + d["radial_basis"], + d["cutoff_function"], + radial_hyps, + cutoff_hyps, + descriptor_settings, + ) + + elif d["name"] == "TwoBody": + desc_calc = TwoBody(cutoff, n_species, d["cutoff_function"], cutoff_hyps) + + elif d["name"] == "ThreeBody": + desc_calc = ThreeBody(cutoff, n_species, d["cutoff_function"], cutoff_hyps) + + elif d["name"] == "FourBody": + desc_calc = FourBody(cutoff, n_species, d["cutoff_function"], cutoff_hyps) + + else: + raise NotImplementedError(f"{d['name']} descriptor is not supported") + + descriptors.append(desc_calc) + + # Define remaining parameters for the SGP wrapper. + species_map = {flare_config.get("species")[i]: i for i in range(n_species)} + sae_dct = flare_config.get("single_atom_energies", None) + if sae_dct is not None: + assert n_species == len( + sae_dct + ), "'single_atom_energies' should be the same length as 'species'" + single_atom_energies = {i: sae_dct[i] for i in range(n_species)} + else: + single_atom_energies = {i: 0 for i in range(n_species)} + + sgp = SGP_Wrapper( + kernels=kernels, + descriptor_calculators=descriptors, + cutoff=cutoff, + sigma_e=flare_config.get("energy_noise"), + sigma_f=flare_config.get("forces_noise"), + sigma_s=flare_config.get("stress_noise"), + species_map=species_map, + variance_type=flare_config.get("variance_type", "local"), + single_atom_energies=single_atom_energies, + energy_training=flare_config.get("energy_training", True), + force_training=flare_config.get("force_training", True), + stress_training=flare_config.get("stress_training", True), + max_iterations=max_iterations, + opt_method=opt_algorithm, + bounds=bounds, + ) + + flare_calc = SGP_Calculator(sgp, use_mapping) + return flare_calc, kernels + + +def get_model(file: str): + """Main method of the script.""" + with open(file, "r") as f: + config = yaml.safe_load(f) + + return get_flare_calc(config) + + +if __name__ == "__main__": + """Launch script from cmd.""" + model, kernels = get_model(sys.argv[1]) + print(model, kernels) \ No newline at end of file diff --git a/meson.build b/meson.build index 13dbba800..0e8c9553f 100644 --- a/meson.build +++ b/meson.build @@ -208,11 +208,19 @@ py.install_sources([ 'Modules/SchaMinimizer.py', 'Modules/Tools.py', 'Modules/Utilities.py', - 'Modules/cli.py' + 'Modules/cli.py', ], subdir: 'sscha', ) +py.install_sources( + [ + 'Modules/ml/__init__.py', + 'Modules/ml/flare.py', + ], + subdir: 'sscha/ml', +) + # --- Installing Scripts --- # Meson is great for installing scripts and making them executable. # Scripts will be installed in the `bin` directory of the Python environment (e.g., venv/bin/). diff --git a/pyproject.toml b/pyproject.toml index 783c7c42c..5e4400b9e 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -33,6 +33,30 @@ Repository = "https://github.com/SSCHAcode/python-sscha" # Documentation = "https://documentacion.readthedocs.io/" Issues = "https://github.com/SSCHAcode/python-sscha/issues" +[project.optional-dependencies] +pre-commit = [ + 'pre-commit~=2.17', + 'pylint==2.13.7', + 'toml', +] +tests = [ + 'pgtest~=1.3', + 'pytest~=6.0', + 'pytest-regressions~=2.3', + 'pytest-timeout', +] +aiida = [ + 'aiida-core~=2.3', + 'aiida-quantumespresso~=4.10', + 'aiida-pseudo', +] +active-learning = [ + 'mir-flare~=1.4', + 'aiida-core~=2.3', + 'aiida-quantumespresso~=4.10', + 'aiida-pseudo', +] + # --- Meson-python specific configuration (Optional but useful) --- [tool.meson-python] # Here you can pass options to Meson that control the build process. diff --git a/tests/aiida_ensemble/get_sgp.py b/tests/aiida_ensemble/get_sgp.py new file mode 100644 index 000000000..7e23eb5e4 --- /dev/null +++ b/tests/aiida_ensemble/get_sgp.py @@ -0,0 +1,171 @@ +import numpy as np +from flare.bffs.sgp._C_flare import NormalizedDotProduct, DotProduct, B2 +from flare.bffs.sgp import SGP_Wrapper +from flare.bffs.sgp.calculator import SGP_Calculator +from flare.atoms import FLARE_Atoms +from ase import Atoms +from ase.calculators.lj import LennardJones +from ase.build import make_supercell + +# Define kernel. +sigma = 2.0 +power = 1.0 +dotprod_kernel = DotProduct(sigma, power) +normdotprod_kernel = NormalizedDotProduct(sigma, power) + +# Define remaining parameters for the SGP wrapper. +sigma_e = 0.3 +sigma_f = 0.2 +sigma_s = 0.1 +species_map = {6: 0, 8: 1} +single_atom_energies = {0: -5, 1: -6} +variance_type = "local" +max_iterations = 20 +opt_method = "L-BFGS-B" +bounds = [(None, None), (sigma_e, None), (None, None), (None, None)] + + +def get_atoms(a=2.0, sc_size=2, numbers=[6, 8]) -> Atoms: + """Return an ase.Atoms instance.""" + cell = np.eye(3) * a + positions = np.array([[0, 0, 0], [0.5 , 0.5, 0.5]]) + unit_cell = Atoms(cell=cell, scaled_positions=positions, numbers=numbers, pbc=True) + multiplier = np.identity(3) * sc_size + atoms = make_supercell(unit_cell, multiplier) + + return atoms + + +def get_random_atoms(a=2.0, sc_size=2, numbers=[6, 8], set_seed: int = 0) -> FLARE_Atoms: + """Create a random structure.""" + if set_seed: + np.random.seed(set_seed) + + atoms = get_atoms(a, sc_size, numbers) + atoms.positions += (2 * np.random.rand(len(atoms), 3) - 1) * 0.05 + flare_atoms = FLARE_Atoms.from_ase_atoms(atoms) + + return flare_atoms + + +def get_isolated_atoms(numbers=[6, 8]) -> FLARE_Atoms: + """Create a random structure.""" + a = 30.0 + cell = np.eye(3) * a + positions = np.array([[0, 0, 0], [1, 1, 1], [a / 2, a / 2, a / 2]]) + if 8 in numbers: + numbers = [6, 8, 8] + else: + numbers = [6, 6, 6] + unit_cell = Atoms(cell=cell, positions=positions, numbers=numbers, pbc=True) + atoms = unit_cell + flare_atoms = FLARE_Atoms.from_ase_atoms(atoms) + + return flare_atoms + + +def get_empty_sgp(n_types=2, power=2, multiple_cutoff=False, kernel_type="NormalizedDotProduct") -> SGP_Wrapper: + """Return an empty SGP model.""" + if kernel_type == "NormalizedDotProduct": + kernel = normdotprod_kernel + elif kernel_type == "DotProduct": + kernel = dotprod_kernel + + kernel.power = power + + # Define B2 calculator. + cutoff = 5.0 + cutoff_function = "quadratic" + radial_basis = "chebyshev" + radial_hyps = [0.0, cutoff] + cutoff_hyps = [] + cutoff_matrix = cutoff * np.ones((n_types, n_types)) + if multiple_cutoff: + cutoff_matrix += np.eye(n_types) - 1 + + descriptor_settings = [n_types, 3, 2] + b2_calc = B2( + radial_basis, + cutoff_function, + radial_hyps, + cutoff_hyps, + descriptor_settings, + cutoff_matrix, + ) + + empty_sgp = SGP_Wrapper( + [kernel], + [b2_calc], + cutoff, + sigma_e, + sigma_f, + sigma_s, + species_map, + single_atom_energies=single_atom_energies, + variance_type=variance_type, + opt_method=opt_method, + bounds=bounds, + max_iterations=max_iterations, + ) + + return empty_sgp + + +def get_updated_sgp(n_types=2, power=2, multiple_cutoff=False, kernel_type="NormalizedDotProduct") -> SGP_Wrapper: + """Return the SGP updated with the new structure properties.""" + if n_types == 1: + numbers = [6, 6] + elif n_types == 2: + numbers = [6, 8] + + sgp = get_empty_sgp(n_types, power, multiple_cutoff, kernel_type) + + # add a random structure to the training set + training_structure = get_random_atoms(numbers=numbers) + training_structure.calc = LennardJones() + + forces = training_structure.get_forces() + energy = training_structure.get_potential_energy() + stress = training_structure.get_stress() + + sgp.update_db( + training_structure, + forces, + custom_range=(1, 2, 3, 4, 5), + energy=energy, + stress=stress, + mode="specific", + rel_e_noise=0.1, + rel_f_noise=0.2, + rel_s_noise=0.1, + ) + + # add an isolated atom to the training data + training_structure = get_isolated_atoms(numbers=numbers) + training_structure.calc = LennardJones() + + forces = training_structure.get_forces() + energy = training_structure.get_potential_energy() + stress = training_structure.get_stress() + + custom_range = [0] + sgp.update_db( + training_structure, + forces, + custom_range=custom_range, + energy=energy, + stress=stress, + mode="specific", + ) + + # print("sparse_indices", sgp.sparse_gp.sparse_indices) + + return sgp + + +def get_sgp_calc(n_types=2, power=2, multiple_cutoff=False, kernel_type="NormalizedDotProduct") -> SGP_Calculator: + """Return an SGP calculator, ASE type.""" + sgp = get_updated_sgp(n_types, power, multiple_cutoff, kernel_type) + sgp_calc = SGP_Calculator(sgp) + + return sgp_calc diff --git a/tests/aiida_ensemble/test_aiida_ensemble.py b/tests/aiida_ensemble/test_aiida_ensemble.py index 1ea70520b..f1d8f274e 100644 --- a/tests/aiida_ensemble/test_aiida_ensemble.py +++ b/tests/aiida_ensemble/test_aiida_ensemble.py @@ -26,7 +26,7 @@ def test_clean_runs(): ensemble.stresses = np.ones((num_configs, 3, 3)) # (configs, 3, 3) ensemble.force_computed = np.array([True, False, True, True], dtype=bool) ensemble.stress_computed = np.copy(ensemble.force_computed) - ensemble._clean_runs() + ensemble._clean_runs(0) assert all(ensemble.force_computed) assert len(ensemble.force_computed) == 3 @@ -80,6 +80,7 @@ def test_submit_and_get_workchains(fixture_code): structures=structures, pw_code=pw_code, temperature=300, + dft_indices=[0,1,2,3,4], ) assert len(workchains) == 5 diff --git a/tests/aiida_ensemble/test_otf_flare.py b/tests/aiida_ensemble/test_otf_flare.py new file mode 100644 index 000000000..ed98bf336 --- /dev/null +++ b/tests/aiida_ensemble/test_otf_flare.py @@ -0,0 +1,158 @@ +"""Tests for :mod:`sscha.aiida_ensemble`.""" +import pytest +import numpy as np + +from ase import Atoms +from ase.calculators.lj import LennardJones + +from flare.atoms import FLARE_Atoms +from flare.bffs.sgp.calculator import SGP_Calculator +from .get_sgp import get_sgp_calc, get_random_atoms, get_empty_sgp + + +@pytest.fixture +def generate_structure(): + """Return an :class:`cellconstructor.Structure.Structure` instance.""" + + def _generate_structure(a=2.0, sc_size=2, numbers=[6, 8]): + """Return an :class:`cellconstructor.Structure.Structure` instance.""" + import numpy as np + from ase.build import make_supercell + from cellconstructor.Structure import Structure + + cell = np.eye(3) * a + positions = np.array([[0, 0, 0], [0.5 , 0.5, 0.5]]) + unit_cell = Atoms(cell=cell, scaled_positions=positions, numbers=numbers, pbc=True) + multiplier = np.identity(3) * sc_size + atoms = make_supercell(unit_cell, multiplier) + + structure = Structure() + structure.generate_from_ase_atoms(atoms) + + return structure + + return _generate_structure + + +@pytest.fixture +def generate_ensemble(generate_structure): + """Return an AiiDAEnsemble instance.""" + + def _generate_ensemble(temperature: float = 0.0): + """Return an AiiDAEnsemble instance.""" + from cellconstructor.Phonons import compute_phonons_finite_displacements + from sscha.aiida_ensemble import AiiDAEnsemble + + dyn = compute_phonons_finite_displacements(generate_structure(), LennardJones(), supercell=[1,1,1]) + dyn.Symmetrize() + dyn.ForcePositiveDefinite() + + return AiiDAEnsemble(dyn, temperature) + + return _generate_ensemble + + +def test_no_otf(generate_ensemble): + """Test the :class:`sscha.aiida_ensemble.AiiDAEnsemble` initialization parameters w/o OTF. + + .. note:: this test shouldn't be here, but in the tests for generic Ensemble. + """ + ensemble = generate_ensemble() + + assert ensemble.gp_model is None + assert ensemble.flare_calc is None + assert ensemble.std_tolerance is None + assert ensemble.max_atoms_added is None + assert ensemble.update_style is None + assert ensemble.update_threshold is None + assert ensemble.build_mode is None + assert ensemble.output is None + assert ensemble.output_name is None + assert ensemble.checkpt_name is None + assert ensemble.flare_name is None + assert ensemble.atoms_name is None + assert ensemble.checkpt_files is None + assert ensemble.write_model is None + assert ensemble.init_atoms is None + assert ensemble.train_hyps is None + + +def test_set_otf(generate_ensemble): + """Test the :func:`sscha.aiida_ensemble.AiiDAEnsemble.set_otf` method.""" + ensemble = generate_ensemble() + flare_calc = get_sgp_calc() + ensemble.set_otf(flare_calc, max_atoms_added=-1) + + assert ensemble.gp_model is not None + assert ensemble.train_hyps == (100,120) + + +def test_compute_properties(generate_ensemble): + """Test the :func:`sscha.aiida_ensemble.AiiDAEnsemble._compute_properties` method.""" + ensemble = generate_ensemble() + ensemble.generate(20) + atoms = ensemble.structures[0].get_ase_atoms() + ensemble.set_otf(get_sgp_calc(), max_atoms_added=-1) + + ensemble._compute_properties(atoms) + + +def test_predict_with_model(generate_ensemble): + """Test the :func:`sscha.aiida_ensemble.AiiDAEnsemble._predict_with_model` method.""" + num_configs = 20 + ensemble = generate_ensemble() + ensemble.generate(num_configs) + ensemble.set_otf(get_sgp_calc(), max_atoms_added=-1) + + dft_indices = np.arange(0,num_configs,1).tolist() + + ensemble._predict_with_model( + ensemble.structures, + dft_indices + ) + + assert dft_indices == [] + assert len(ensemble.force_computed) == num_configs + assert all(ensemble.force_computed) + + +def test_write_model(generate_ensemble): + """Test the :func:`sscha.aiida_ensemble.AiiDAEnsemble._write_model` method. + + .. note:: in principle here we should double check with a regression test that + the json file is formatted as expected. + """ + ensemble = generate_ensemble() + ensemble.set_otf(get_sgp_calc(), max_atoms_added=-1) + + ensemble._write_model() + + +@pytest.mark.parametrize('flare_calc', (get_sgp_calc(), SGP_Calculator(get_empty_sgp()))) +def test_update_gp(generate_ensemble, flare_calc): + """Test the :func:`sscha.aiida_ensemble.AiiDAEnsemble._update_gp` method.""" + ensemble = generate_ensemble() + ensemble.set_otf(flare_calc, max_atoms_added=-1) + ensemble.init_atoms = [1] + + atoms = get_random_atoms() + atoms.calc = LennardJones() + forces = atoms.get_forces() + energy = atoms.get_potential_energy() + stress = atoms.get_stress() + + ensemble._update_gp( + FLARE_Atoms.from_ase_atoms(atoms), + forces, + energy, + stress + ) + + assert len(ensemble.gp_model.training_data) in [1, 2] + +def test_train_gp(generate_ensemble): + """Test the :func:`sscha.aiida_ensemble.AiiDAEnsemble._train_gp` method.""" + ensemble = generate_ensemble() + ensemble.set_otf(get_sgp_calc(), max_atoms_added=-1) + + ensemble._train_gp() \ No newline at end of file