feature/SOF-7929-1 Update: use Made for material creation#131
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| {"name":"C, Diamond, FCC (Fd-3m) 3D (Bulk), mp-66","lattice":{"type":"CUB","a":3.560745,"b":3.560745,"c":3.560745,"alpha":90,"beta":90,"gamma":90,"units":{"length":"angstrom","angle":"degree"}},"basis":{"units":"crystal","elements":[{"id":0,"value":"C"},{"id":1,"value":"C"},{"id":2,"value":"C"},{"id":3,"value":"C"},{"id":4,"value":"C"},{"id":5,"value":"C"},{"id":6,"value":"C"},{"id":7,"value":"C"}],"coordinates":[{"id":0,"value":[0,0,0.5]},{"id":1,"value":[0.25,0.25,0.75]},{"id":2,"value":[0,0.5,0]},{"id":3,"value":[0.25,0.75,0.25]},{"id":4,"value":[0.5,0,0]},{"id":5,"value":[0.75,0.25,0.25]},{"id":6,"value":[0.5,0.5,0.5]},{"id":7,"value":[0.75,0.75,0.75]}]},"external":{"id":"mp-66","source":"MaterialsProject","doi":"10.1063/1.4812323","url":"https://next-gen.materialsproject.org/materials/mp-66","origin":true},"isNonPeriodic":false} | |||
| {"name":"C, Diamond, FCC (Fd-3m) 3D (Bulk), mp-66","lattice":{"a":3.560745,"b":3.560745,"c":3.560745,"alpha":90,"beta":90,"gamma":90,"units":{"length":"angstrom","angle":"degree"},"type":"FCC"},"basis":{"elements":[{"id":0,"value":"C"},{"id":1,"value":"C"},{"id":2,"value":"C"},{"id":3,"value":"C"},{"id":4,"value":"C"},{"id":5,"value":"C"},{"id":6,"value":"C"},{"id":7,"value":"C"}],"coordinates":[{"id":0,"value":[0,0,0.5]},{"id":1,"value":[0.25,0.25,0.75]},{"id":2,"value":[0,0.5,0]},{"id":3,"value":[0.25,0.75,0.25]},{"id":4,"value":[0.5,0,0]},{"id":5,"value":[0.75,0.25,0.25]},{"id":6,"value":[0.5,0.5,0.5]},{"id":7,"value":[0.75,0.75,0.75]}],"units":"crystal","constraints":[],"labels":[]},"external":{"id":"mp-66","source":"MaterialsProject","doi":"10.1063/1.4812323","url":"https://next-gen.materialsproject.org/materials/mp-66","origin":true},"isNonPeriodic":false} | |||
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We should use primitive cell
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It's still Fd3m -- FCC...
timurbazhirov
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Jun 11, 2026
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feature/SOF-7929-1 Update: use Made for material creation
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Using Made with freshly added molecule parser and fixed rounding, to create materials