mp-11673-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.9341341500000002, 0.0000000000000000, 0.0186055200000000 ] # a
- [ 0.0000000000000000, 9.2368802500000005, 0.0000000000000000 ] # b
- [ -8.7374421899999994, 0.0000000000000000, 12.5042324300000001 ] # c
points:
- symbol: O # 1
coordinates: [ 0.9854138800000000, 0.6238596500000000, 0.5762142600000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.0145861200000000, 0.1238596500000000, 0.9237857400000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.0145861200000000, 0.3761403500000000, 0.4237857400000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.9854138800000000, 0.8761403500000000, 0.0762142600000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.8749075400000000, 0.3704060100000000, 0.9342437500000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.1250924600000000, 0.8704060100000000, 0.5657562500000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.1250924600000000, 0.6295939900000000, 0.0657562500000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.8749075400000000, 0.1295939900000000, 0.4342437500000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.7600315900000000, 0.6678508600000000, 0.9429061000000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.2399684100000000, 0.1678508600000000, 0.5570939000000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.2399684100000000, 0.3321491400000000, 0.0570939000000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.7600315900000000, 0.8321491400000000, 0.4429061000000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.9659964900000000, 0.8121726900000000, 0.8942778500000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.0340035100000000, 0.3121726900000000, 0.6057221500000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.0340035100000000, 0.1878273100000000, 0.1057221500000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.9659964900000000, 0.6878273100000000, 0.3942778500000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3951363800000000, 0.9988195100000000, 0.7592501699999999 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.3185346100000000, 0.5765947000000000, 0.5454918300000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6814653899999999, 0.4234053000000000, 0.4545081700000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.3185346100000000, 0.9234053000000000, 0.0454918300000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.3898405300000000, 0.9180197200000000, 0.3182913400000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.6101594700000000, 0.4180197200000000, 0.1817086600000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.6101594700000000, 0.0819802800000000, 0.6817086600000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.3898405300000000, 0.5819802800000000, 0.8182913400000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.3390593300000000, 0.9116636900000000, 0.4765374300000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.6609406700000000, 0.4116636900000000, 0.0234625700000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.6609406700000000, 0.0883363100000000, 0.5234625700000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.3390593300000000, 0.5883363100000000, 0.9765374300000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.2026168300000000, 0.7017219099999999, 0.3262498300000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.7973831700000000, 0.2017219100000000, 0.1737501700000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.7973831700000000, 0.2982780900000000, 0.6737501700000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.2026168300000000, 0.7982780900000001, 0.8262498300000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.9432723400000000, 0.4749045000000000, 0.2240963300000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.0567276600000000, 0.9749045000000000, 0.2759036700000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.0567276600000000, 0.5250955000000000, 0.7759036700000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.9432723400000000, 0.0250955000000000, 0.7240963300000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.3334031800000000, 0.3946017900000000, 0.3993548200000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.6665968200000000, 0.8946017900000000, 0.1006451800000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.6665968200000000, 0.6053982100000000, 0.6006451800000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.3334031800000000, 0.1053982100000000, 0.8993548200000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.4631036500000000, 0.2176326500000000, 0.3149705800000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.5368963500000000, 0.7176326500000000, 0.1850294200000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.5368963500000000, 0.7823673500000000, 0.6850294200000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.4631036500000000, 0.2823673500000000, 0.8149705800000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.3951363800000000, 0.5011804900000000, 0.2592501700000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.6048636200000000, 0.0011804900000000, 0.2407498300000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.6048636200000000, 0.4988195100000000, 0.7407498300000001 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.6814653899999999, 0.0765947000000000, 0.9545081700000000 ]
mass: 15.999400
- symbol: Sc # 49
coordinates: [ 0.8678281799999999, 0.4682800500000000, 0.6151272800000001 ]
mass: 44.955912
- symbol: Sc # 50
coordinates: [ 0.1321718200000000, 0.9682800499999999, 0.8848727199999999 ]
mass: 44.955912
- symbol: Sc # 51
coordinates: [ 0.1321718200000000, 0.5317199500000001, 0.3848727200000000 ]
mass: 44.955912
- symbol: Sc # 52
coordinates: [ 0.8678281799999999, 0.0317199500000000, 0.1151272800000000 ]
mass: 44.955912
- symbol: Sc # 53
coordinates: [ 0.3684835500000000, 0.9668251200000000, 0.6169432400000000 ]
mass: 44.955912
- symbol: Sc # 54
coordinates: [ 0.6315164500000000, 0.4668251200000000, 0.8830567600000000 ]
mass: 44.955912
- symbol: Sc # 55
coordinates: [ 0.6315164500000000, 0.0331748800000000, 0.3830567600000000 ]
mass: 44.955912
- symbol: Sc # 56
coordinates: [ 0.3684835500000000, 0.5331748800000000, 0.1169432400000000 ]
mass: 44.955912
- symbol: Se # 57
coordinates: [ 0.9589327700000000, 0.7471503100000000, 0.9932061500000000 ]
mass: 78.960000
- symbol: Se # 58
coordinates: [ 0.0410672300000000, 0.2471503100000000, 0.5067938500000000 ]
mass: 78.960000
- symbol: Se # 59
coordinates: [ 0.0410672300000000, 0.2528496900000000, 0.0067938500000000 ]
mass: 78.960000
- symbol: Se # 60
coordinates: [ 0.9589327700000000, 0.7528496900000000, 0.4932061500000000 ]
mass: 78.960000
- symbol: Se # 61
coordinates: [ 0.4677620200000000, 0.1165047800000000, 0.8570237400000000 ]
mass: 78.960000
- symbol: Se # 62
coordinates: [ 0.5322379800000000, 0.6165047800000000, 0.6429762600000000 ]
mass: 78.960000
- symbol: Se # 63
coordinates: [ 0.5322379800000000, 0.8834952200000000, 0.1429762600000000 ]
mass: 78.960000
- symbol: Se # 64
coordinates: [ 0.4677620200000000, 0.3834952200000000, 0.3570237400000000 ]
mass: 78.960000
- symbol: Se # 65
coordinates: [ 0.2450699400000000, 0.6227591099999999, 0.8488844600000000 ]
mass: 78.960000
- symbol: Se # 66
coordinates: [ 0.7549300600000000, 0.1227591100000000, 0.6511155400000000 ]
mass: 78.960000
- symbol: Se # 67
coordinates: [ 0.7549300600000000, 0.3772408900000000, 0.1511155400000000 ]
mass: 78.960000
- symbol: Se # 68
coordinates: [ 0.2450699400000000, 0.8772408900000001, 0.3488844600000000 ]
mass: 78.960000
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.