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feat/some-ferromagnets: some Fe containing materials #10

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feat/some-ferromagnets: some Fe containing materials #10

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275eadd
feat: add BCC Fe draft
timurbazhirov Sep 14, 2024
db60bed
feat: add FeSe
timurbazhirov Sep 14, 2024
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12 changes: 12 additions & 0 deletions materials/sources/draft-Fe-BCC.poscar
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Original file line number Diff line number Diff line change
@@ -0,0 +1,12 @@
Fe4
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https://next-gen.materialsproject.org/materials/mp-13?formula=Fe

1.0
3.645700 0.000000 0.000000
0.000000 3.645700 0.000000
0.000000 0.000000 3.645700
Fe
4
direct
0.000000 0.000000 0.000000 Fe
0.000000 0.500000 0.500000 Fe
0.500000 0.000000 0.500000 Fe
0.500000 0.500000 0.000000 Fe
12 changes: 12 additions & 0 deletions materials/sources/draft-FeSe-Layer.poscar
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FeSe
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Could be https://next-gen.materialsproject.org/materials/mp-20311?formula=FeSe

1.0
3.867000000 0.000000000 0.000000000
0.000000000 3.867000000 0.000000000
0.000000000 0.000000000 5.120000000
Fe Se
2 2
direct
0.250000000 0.000000000 0.311046000 Fe
0.750000000 0.000000000 0.063046000 Fe
0.750000000 0.500000000 0.437046000 Se
0.250000000 0.500000000 0.937046000 Se