mp-16000-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 13.5765709599999997, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -6.7882854899999998, 11.7576553399999995, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 13.7631539899999993 ] # c
points:
- symbol: Ti # 1
coordinates: [ 0.0196910300000000, 0.3410704800000000, 0.3945283500000000 ]
mass: 47.867000
- symbol: Ti # 2
coordinates: [ 0.9813519000000001, 0.3084789800000000, 0.6336757600000000 ]
mass: 47.867000
- symbol: Ti # 3
coordinates: [ 0.6915210200000000, 0.6728729200000000, 0.6336757600000000 ]
mass: 47.867000
- symbol: Ti # 4
coordinates: [ 0.3271270800000000, 0.0186481000000000, 0.6336757600000000 ]
mass: 47.867000
- symbol: Ti # 5
coordinates: [ 0.3084789800000000, 0.9813519000000001, 0.1336757600000000 ]
mass: 47.867000
- symbol: Ti # 6
coordinates: [ 0.6728729200000000, 0.6915210200000000, 0.1336757600000000 ]
mass: 47.867000
- symbol: Ti # 7
coordinates: [ 0.0186481000000000, 0.3271270800000000, 0.1336757600000000 ]
mass: 47.867000
- symbol: Ti # 8
coordinates: [ 0.9803089699999999, 0.3213794400000000, 0.8945283500000000 ]
mass: 47.867000
- symbol: Ti # 9
coordinates: [ 0.6786205600000000, 0.6589295200000000, 0.8945283500000000 ]
mass: 47.867000
- symbol: Ti # 10
coordinates: [ 0.3410704800000000, 0.0196910300000000, 0.8945283500000000 ]
mass: 47.867000
- symbol: Ti # 11
coordinates: [ 0.3213794400000000, 0.9803089699999999, 0.3945283500000000 ]
mass: 47.867000
- symbol: Ti # 12
coordinates: [ 0.6589295200000000, 0.6786205600000000, 0.3945283500000000 ]
mass: 47.867000
- symbol: Se # 13
coordinates: [ 0.1611106400000000, 0.3514499600000000, 0.0060884700000000 ]
mass: 78.960000
- symbol: Se # 14
coordinates: [ 0.4763669300000000, 0.1808214800000000, 0.1763673700000000 ]
mass: 78.960000
- symbol: Se # 15
coordinates: [ 0.8191785200000000, 0.2955454600000000, 0.1763673700000000 ]
mass: 78.960000
- symbol: Se # 16
coordinates: [ 0.7044545400000000, 0.5236330700000000, 0.1763673700000000 ]
mass: 78.960000
- symbol: Se # 17
coordinates: [ 0.1808214800000000, 0.4763669300000000, 0.6763673700000000 ]
mass: 78.960000
- symbol: Se # 18
coordinates: [ 0.2955454600000000, 0.8191785200000000, 0.6763673700000000 ]
mass: 78.960000
- symbol: Se # 19
coordinates: [ 0.5236330700000000, 0.7044545400000000, 0.6763673700000000 ]
mass: 78.960000
- symbol: Se # 20
coordinates: [ 0.5290397400000000, 0.1293106200000000, 0.3919477200000000 ]
mass: 78.960000
- symbol: Se # 21
coordinates: [ 0.8706893800000000, 0.3997291300000000, 0.3919477200000000 ]
mass: 78.960000
- symbol: Se # 22
coordinates: [ 0.6002708700000000, 0.4709602600000000, 0.3919477200000000 ]
mass: 78.960000
- symbol: Se # 23
coordinates: [ 0.1293106200000000, 0.5290397400000000, 0.8919477200000000 ]
mass: 78.960000
- symbol: Se # 24
coordinates: [ 0.3997291300000000, 0.8706893800000000, 0.8919477200000000 ]
mass: 78.960000
- symbol: Se # 25
coordinates: [ 0.9912909200000000, 0.4684869400000000, 0.0210119500000000 ]
mass: 78.960000
- symbol: Se # 26
coordinates: [ 0.5315130600000000, 0.5228039799999999, 0.0210119500000000 ]
mass: 78.960000
- symbol: Se # 27
coordinates: [ 0.4771960200000000, 0.0087090800000000, 0.0210119500000000 ]
mass: 78.960000
- symbol: Se # 28
coordinates: [ 0.4684869400000000, 0.9912909200000000, 0.5210119500000000 ]
mass: 78.960000
- symbol: Se # 29
coordinates: [ 0.5228039799999999, 0.5315130600000000, 0.5210119500000000 ]
mass: 78.960000
- symbol: Se # 30
coordinates: [ 0.0087090800000000, 0.4771960200000000, 0.5210119500000000 ]
mass: 78.960000
- symbol: Se # 31
coordinates: [ 0.0998669800000000, 0.1986535300000000, 0.1178869700000000 ]
mass: 78.960000
- symbol: Se # 32
coordinates: [ 0.8013464700000000, 0.9012134600000000, 0.1178869700000000 ]
mass: 78.960000
- symbol: Se # 33
coordinates: [ 0.0987865400000000, 0.9001330200000000, 0.1178869700000000 ]
mass: 78.960000
- symbol: Se # 34
coordinates: [ 0.1986535300000000, 0.0998669800000000, 0.6178869700000000 ]
mass: 78.960000
- symbol: Se # 35
coordinates: [ 0.9012134600000000, 0.8013464700000000, 0.6178869700000000 ]
mass: 78.960000
- symbol: Se # 36
coordinates: [ 0.9001330200000000, 0.0987865400000000, 0.6178869700000000 ]
mass: 78.960000
- symbol: Se # 37
coordinates: [ 0.0764970000000000, 0.1879494100000000, 0.3857142500000000 ]
mass: 78.960000
- symbol: Se # 38
coordinates: [ 0.8120505900000000, 0.8885475900000001, 0.3857142500000000 ]
mass: 78.960000
- symbol: Se # 39
coordinates: [ 0.1114524100000000, 0.9235030000000000, 0.3857142500000000 ]
mass: 78.960000
- symbol: Se # 40
coordinates: [ 0.1879494100000000, 0.0764970000000000, 0.8857142500000000 ]
mass: 78.960000
- symbol: Se # 41
coordinates: [ 0.8885475900000001, 0.8120505900000000, 0.8857142500000000 ]
mass: 78.960000
- symbol: Se # 42
coordinates: [ 0.9235030000000000, 0.1114524100000000, 0.8857142500000000 ]
mass: 78.960000
- symbol: Se # 43
coordinates: [ 0.1425324200000000, 0.4673165700000000, 0.2614494200000000 ]
mass: 78.960000
- symbol: Se # 44
coordinates: [ 0.5326834300000000, 0.6752158500000000, 0.2614494200000000 ]
mass: 78.960000
- symbol: Se # 45
coordinates: [ 0.3247841500000000, 0.8574675800000000, 0.2614494200000000 ]
mass: 78.960000
- symbol: Se # 46
coordinates: [ 0.4673165700000000, 0.1425324200000000, 0.7614494200000000 ]
mass: 78.960000
- symbol: Se # 47
coordinates: [ 0.6752158500000000, 0.5326834300000000, 0.7614494200000000 ]
mass: 78.960000
- symbol: Se # 48
coordinates: [ 0.8574675800000000, 0.3247841500000000, 0.7614494200000000 ]
mass: 78.960000
- symbol: Se # 49
coordinates: [ 0.4709602600000000, 0.6002708700000000, 0.8919477200000000 ]
mass: 78.960000
- symbol: Se # 50
coordinates: [ 0.6485500400000000, 0.8096606800000000, 0.0060884700000000 ]
mass: 78.960000
- symbol: Se # 51
coordinates: [ 0.1903393200000000, 0.8388893600000000, 0.0060884700000000 ]
mass: 78.960000
- symbol: Se # 52
coordinates: [ 0.3514499600000000, 0.1611106400000000, 0.5060884700000000 ]
mass: 78.960000
- symbol: Se # 53
coordinates: [ 0.8096606800000000, 0.6485500400000000, 0.5060884700000000 ]
mass: 78.960000
- symbol: Se # 54
coordinates: [ 0.8388893600000000, 0.1903393200000000, 0.5060884700000000 ]
mass: 78.960000
- symbol: Se # 55
coordinates: [ 0.2974333300000000, 0.1010897200000000, 0.2679581500000000 ]
mass: 78.960000
- symbol: Se # 56
coordinates: [ 0.8989102800000000, 0.1963436100000000, 0.2679581500000000 ]
mass: 78.960000
- symbol: Se # 57
coordinates: [ 0.8036563900000000, 0.7025666699999999, 0.2679581500000000 ]
mass: 78.960000
- symbol: Se # 58
coordinates: [ 0.1010897200000000, 0.2974333300000000, 0.7679581500000000 ]
mass: 78.960000
- symbol: Se # 59
coordinates: [ 0.6687884800000000, 0.8211640300000000, 0.5148121400000000 ]
mass: 78.960000
- symbol: Se # 60
coordinates: [ 0.7025666699999999, 0.8036563900000000, 0.7679581500000000 ]
mass: 78.960000
- symbol: Se # 61
coordinates: [ 0.3312115200000000, 0.1523755400000000, 0.0148121400000000 ]
mass: 78.960000
- symbol: Se # 62
coordinates: [ 0.8476244600000000, 0.1788359700000000, 0.0148121400000000 ]
mass: 78.960000
- symbol: Se # 63
coordinates: [ 0.8211640300000000, 0.6687884800000000, 0.0148121400000000 ]
mass: 78.960000
- symbol: Se # 64
coordinates: [ 0.1523755400000000, 0.3312115200000000, 0.5148121400000000 ]
mass: 78.960000
- symbol: Se # 65
coordinates: [ 0.1788359700000000, 0.8476244600000000, 0.5148121400000000 ]
mass: 78.960000
- symbol: Se # 66
coordinates: [ 0.1963436100000000, 0.8989102800000000, 0.7679581500000000 ]
mass: 78.960000
- symbol: Ag # 67
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5076610100000000 ]
mass: 107.868200
- symbol: Ag # 68
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0076610100000000 ]
mass: 107.868200
- symbol: Cs # 69
coordinates: [ 0.6500740900000000, 0.0282775100000000, 0.7503365000000000 ]
mass: 132.905452
- symbol: Cs # 70
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4540482900000000 ]
mass: 132.905452
- symbol: Cs # 71
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5818295500000000 ]
mass: 132.905452
- symbol: Cs # 72
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0818295500000000 ]
mass: 132.905452
- symbol: Cs # 73
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9540482900000000 ]
mass: 132.905452
- symbol: Cs # 74
coordinates: [ 0.9717224900000000, 0.6217965700000000, 0.7503365000000000 ]
mass: 132.905452
- symbol: Cs # 75
coordinates: [ 0.3782034300000000, 0.3499259100000000, 0.7503365000000000 ]
mass: 132.905452
- symbol: Cs # 76
coordinates: [ 0.0282775100000000, 0.6500740900000000, 0.2503365000000000 ]
mass: 132.905452
- symbol: Cs # 77
coordinates: [ 0.6217965700000000, 0.9717224900000000, 0.2503365000000000 ]
mass: 132.905452
- symbol: Cs # 78
coordinates: [ 0.3499259100000000, 0.3782034300000000, 0.2503365000000000 ]
mass: 132.905452
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
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
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.