mp-18388-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 14.2590706500000000, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -7.1295353300000004, 12.3487174199999998, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 17.6931618899999989 ] # c
points:
- symbol: Ga # 1
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.4306393800000000 ]
mass: 69.723000
- symbol: Ga # 2
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5693606200000000 ]
mass: 69.723000
- symbol: Ga # 3
coordinates: [ 0.2487563000000000, 0.9194125300000000, 0.5824840999999999 ]
mass: 69.723000
- symbol: Ga # 4
coordinates: [ 0.6706562100000000, 0.7512437000000000, 0.5824840999999999 ]
mass: 69.723000
- symbol: Ga # 5
coordinates: [ 0.0805874700000000, 0.3293437900000000, 0.5824840999999999 ]
mass: 69.723000
- symbol: Ga # 6
coordinates: [ 0.9194125300000000, 0.2487563000000000, 0.4175159000000000 ]
mass: 69.723000
- symbol: Ga # 7
coordinates: [ 0.3293437900000000, 0.0805874700000000, 0.4175159000000000 ]
mass: 69.723000
- symbol: Ga # 8
coordinates: [ 0.7512437000000000, 0.6706562100000000, 0.4175159000000000 ]
mass: 69.723000
- symbol: Ga # 9
coordinates: [ 0.8870455500000000, 0.8072613400000000, 0.2301412300000000 ]
mass: 69.723000
- symbol: Ga # 10
coordinates: [ 0.9202157900000000, 0.1129544500000000, 0.2301412300000000 ]
mass: 69.723000
- symbol: Ga # 11
coordinates: [ 0.1927386600000000, 0.0797842100000000, 0.2301412300000000 ]
mass: 69.723000
- symbol: Ga # 12
coordinates: [ 0.8072613400000000, 0.8870455500000000, 0.7698587700000000 ]
mass: 69.723000
- symbol: Ga # 13
coordinates: [ 0.0797842100000000, 0.1927386600000000, 0.7698587700000000 ]
mass: 69.723000
- symbol: Ga # 14
coordinates: [ 0.1129544500000000, 0.9202157900000000, 0.7698587700000000 ]
mass: 69.723000
- symbol: Ga # 15
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.7639727200000000 ]
mass: 69.723000
- symbol: Ga # 16
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9026939500000000 ]
mass: 69.723000
- symbol: Ga # 17
coordinates: [ 0.9154229699999999, 0.2527458600000000, 0.9158174400000000 ]
mass: 69.723000
- symbol: Ga # 18
coordinates: [ 0.3373228800000000, 0.0845770300000000, 0.9158174400000000 ]
mass: 69.723000
- symbol: Ga # 19
coordinates: [ 0.7472541400000000, 0.6626771200000000, 0.9158174400000000 ]
mass: 69.723000
- symbol: Ga # 20
coordinates: [ 0.5860791900000000, 0.5820896400000000, 0.7508492300000000 ]
mass: 69.723000
- symbol: Ga # 21
coordinates: [ 0.9960104500000000, 0.4139208100000000, 0.7508492300000000 ]
mass: 69.723000
- symbol: Ga # 22
coordinates: [ 0.4179103600000000, 0.0039895500000000, 0.7508492300000000 ]
mass: 69.723000
- symbol: Ga # 23
coordinates: [ 0.5537122200000000, 0.1405946800000000, 0.5634745600000000 ]
mass: 69.723000
- symbol: Ga # 24
coordinates: [ 0.5868824600000000, 0.4462877800000000, 0.5634745600000000 ]
mass: 69.723000
- symbol: Ga # 25
coordinates: [ 0.8594053200000000, 0.4131175400000000, 0.5634745600000000 ]
mass: 69.723000
- symbol: Ga # 26
coordinates: [ 0.4739280100000000, 0.2203788900000000, 0.1031921100000000 ]
mass: 69.723000
- symbol: Ga # 27
coordinates: [ 0.7464508800000000, 0.5260719900000000, 0.1031921100000000 ]
mass: 69.723000
- symbol: Ga # 28
coordinates: [ 0.7796211100000000, 0.2535491200000000, 0.1031921100000000 ]
mass: 69.723000
- symbol: Ga # 29
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0973060500000000 ]
mass: 69.723000
- symbol: Ga # 30
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2360272800000000 ]
mass: 69.723000
- symbol: Ga # 31
coordinates: [ 0.5820896400000000, 0.5860791900000000, 0.2491507700000000 ]
mass: 69.723000
- symbol: Ga # 32
coordinates: [ 0.0039895500000000, 0.4179103600000000, 0.2491507700000000 ]
mass: 69.723000
- symbol: Ga # 33
coordinates: [ 0.4139208100000000, 0.9960104500000000, 0.2491507700000000 ]
mass: 69.723000
- symbol: Ga # 34
coordinates: [ 0.2527458600000000, 0.9154229699999999, 0.0841825600000000 ]
mass: 69.723000
- symbol: Ga # 35
coordinates: [ 0.6626771200000000, 0.7472541400000000, 0.0841825600000000 ]
mass: 69.723000
- symbol: Ga # 36
coordinates: [ 0.0845770300000000, 0.3373228800000000, 0.0841825600000000 ]
mass: 69.723000
- symbol: Ga # 37
coordinates: [ 0.2203788900000000, 0.4739280100000000, 0.8968078900000001 ]
mass: 69.723000
- symbol: Ga # 38
coordinates: [ 0.2535491200000000, 0.7796211100000000, 0.8968078900000001 ]
mass: 69.723000
- symbol: Ga # 39
coordinates: [ 0.5260719900000000, 0.7464508800000000, 0.8968078900000001 ]
mass: 69.723000
- symbol: Ga # 40
coordinates: [ 0.1405946800000000, 0.5537122200000000, 0.4365254400000000 ]
mass: 69.723000
- symbol: Ga # 41
coordinates: [ 0.4131175400000000, 0.8594053200000000, 0.4365254400000000 ]
mass: 69.723000
- symbol: Ga # 42
coordinates: [ 0.4462877800000000, 0.5868824600000000, 0.4365254400000000 ]
mass: 69.723000
- symbol: Te # 43
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1635518600000000 ]
mass: 127.600000
- symbol: Te # 44
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8364481400000000 ]
mass: 127.600000
- symbol: Te # 45
coordinates: [ 0.5014274000000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 127.600000
- symbol: Te # 46
coordinates: [ 0.4985726000000000, 0.1652392600000000, 0.3333333300000000 ]
mass: 127.600000
- symbol: Te # 47
coordinates: [ 0.3333333300000000, 0.8347607400000000, 0.6666666700000000 ]
mass: 127.600000
- symbol: Te # 48
coordinates: [ 0.5916847800000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 127.600000
- symbol: Te # 49
coordinates: [ 0.4083152200000000, 0.4083152200000000, 0.5000000000000000 ]
mass: 127.600000
- symbol: Te # 50
coordinates: [ 0.0000000000000000, 0.5916847800000000, 0.5000000000000000 ]
mass: 127.600000
- symbol: Te # 51
coordinates: [ 0.9509036300000000, 0.8086804700000000, 0.3719388200000000 ]
mass: 127.600000
- symbol: Te # 52
coordinates: [ 0.8577768500000000, 0.0490963700000000, 0.3719388200000000 ]
mass: 127.600000
- symbol: Te # 53
coordinates: [ 0.1913195300000000, 0.1422231500000000, 0.3719388200000000 ]
mass: 127.600000
- symbol: Te # 54
coordinates: [ 0.8086804700000000, 0.9509036300000000, 0.6280611800000000 ]
mass: 127.600000
- symbol: Te # 55
coordinates: [ 0.1422231500000000, 0.1913195300000000, 0.6280611800000000 ]
mass: 127.600000
- symbol: Te # 56
coordinates: [ 0.0490963700000000, 0.8577768500000000, 0.6280611800000000 ]
mass: 127.600000
- symbol: Te # 57
coordinates: [ 0.3647471000000000, 0.1342909400000000, 0.5639589600000000 ]
mass: 127.600000
- symbol: Te # 58
coordinates: [ 0.7695438500000000, 0.6352529000000000, 0.5639589600000000 ]
mass: 127.600000
- symbol: Te # 59
coordinates: [ 0.8657090600000000, 0.2304561500000000, 0.5639589600000000 ]
mass: 127.600000
- symbol: Te # 60
coordinates: [ 0.1342909400000000, 0.3647471000000000, 0.4360410400000000 ]
mass: 127.600000
- symbol: Te # 61
coordinates: [ 0.2304561500000000, 0.8657090600000000, 0.4360410400000000 ]
mass: 127.600000
- symbol: Te # 62
coordinates: [ 0.6352529000000000, 0.7695438500000000, 0.4360410400000000 ]
mass: 127.600000
- symbol: Te # 63
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.4968851900000000 ]
mass: 127.600000
- symbol: Te # 64
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.1697814700000000 ]
mass: 127.600000
- symbol: Te # 65
coordinates: [ 0.1680940700000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 127.600000
- symbol: Te # 66
coordinates: [ 0.1652392600000000, 0.4985726000000000, 0.6666666700000000 ]
mass: 127.600000
- symbol: Te # 67
coordinates: [ 0.0000000000000000, 0.1680940700000000, 0.0000000000000000 ]
mass: 127.600000
- symbol: Te # 68
coordinates: [ 0.2583514400000000, 0.3333333300000000, 0.8333333300000000 ]
mass: 127.600000
- symbol: Te # 69
coordinates: [ 0.0749818900000000, 0.7416485600000000, 0.8333333300000000 ]
mass: 127.600000
- symbol: Te # 70
coordinates: [ 0.6666666700000000, 0.9250181100000000, 0.8333333300000000 ]
mass: 127.600000
- symbol: Te # 71
coordinates: [ 0.6175702900000000, 0.1420138000000000, 0.7052721500000000 ]
mass: 127.600000
- symbol: Te # 72
coordinates: [ 0.5244435100000000, 0.3824297100000000, 0.7052721500000000 ]
mass: 127.600000
- symbol: Te # 73
coordinates: [ 0.8579862000000000, 0.4755564900000000, 0.7052721500000000 ]
mass: 127.600000
- symbol: Te # 74
coordinates: [ 0.4753471400000000, 0.2842369600000000, 0.9613945100000000 ]
mass: 127.600000
- symbol: Te # 75
coordinates: [ 0.8088898200000000, 0.5246528600000000, 0.9613945100000000 ]
mass: 127.600000
- symbol: Te # 76
coordinates: [ 0.7157630400000000, 0.1911101800000000, 0.9613945100000000 ]
mass: 127.600000
- symbol: Te # 77
coordinates: [ 0.0314137600000000, 0.4676242800000000, 0.8972923000000000 ]
mass: 127.600000
- symbol: Te # 78
coordinates: [ 0.4362105100000000, 0.9685862400000000, 0.8972923000000000 ]
mass: 127.600000
- symbol: Te # 79
coordinates: [ 0.5323757200000000, 0.5637894900000000, 0.8972923000000000 ]
mass: 127.600000
- symbol: Te # 80
coordinates: [ 0.8009576100000000, 0.6980804300000000, 0.7693743700000000 ]
mass: 127.600000
- symbol: Te # 81
coordinates: [ 0.8971228200000000, 0.1990423900000000, 0.7693743700000000 ]
mass: 127.600000
- symbol: Te # 82
coordinates: [ 0.3019195700000000, 0.1028771800000000, 0.7693743700000000 ]
mass: 127.600000
- symbol: Te # 83
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.8302185300000000 ]
mass: 127.600000
- symbol: Te # 84
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5031148100000000 ]
mass: 127.600000
- symbol: Te # 85
coordinates: [ 0.8347607400000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 127.600000
- symbol: Te # 86
coordinates: [ 0.8319059300000000, 0.8319059300000000, 0.0000000000000000 ]
mass: 127.600000
- symbol: Te # 87
coordinates: [ 0.6666666700000000, 0.5014274000000000, 0.3333333300000000 ]
mass: 127.600000
- symbol: Te # 88
coordinates: [ 0.9250181100000000, 0.6666666700000000, 0.1666666700000000 ]
mass: 127.600000
- symbol: Te # 89
coordinates: [ 0.7416485600000000, 0.0749818900000000, 0.1666666700000000 ]
mass: 127.600000
- symbol: Te # 90
coordinates: [ 0.3333333300000000, 0.2583514400000000, 0.1666666700000000 ]
mass: 127.600000
- symbol: Te # 91
coordinates: [ 0.2842369600000000, 0.4753471400000000, 0.0386054900000000 ]
mass: 127.600000
- symbol: Te # 92
coordinates: [ 0.1911101800000000, 0.7157630400000000, 0.0386054900000000 ]
mass: 127.600000
- symbol: Te # 93
coordinates: [ 0.5246528600000000, 0.8088898200000000, 0.0386054900000000 ]
mass: 127.600000
- symbol: Te # 94
coordinates: [ 0.1420138000000000, 0.6175702900000000, 0.2947278500000000 ]
mass: 127.600000
- symbol: Te # 95
coordinates: [ 0.4755564900000000, 0.8579862000000000, 0.2947278500000000 ]
mass: 127.600000
- symbol: Te # 96
coordinates: [ 0.3824297100000000, 0.5244435100000000, 0.2947278500000000 ]
mass: 127.600000
- symbol: Te # 97
coordinates: [ 0.6980804300000000, 0.8009576100000000, 0.2306256300000000 ]
mass: 127.600000
- symbol: Te # 98
coordinates: [ 0.1028771800000000, 0.3019195700000000, 0.2306256300000000 ]
mass: 127.600000
- symbol: Te # 99
coordinates: [ 0.1990423900000000, 0.8971228200000000, 0.2306256300000000 ]
mass: 127.600000
- symbol: Te # 100
coordinates: [ 0.4676242800000000, 0.0314137600000000, 0.1027077000000000 ]
mass: 127.600000
- symbol: Te # 101
coordinates: [ 0.5637894900000000, 0.5323757200000000, 0.1027077000000000 ]
mass: 127.600000
- symbol: Te # 102
coordinates: [ 0.9685862400000000, 0.4362105100000000, 0.1027077000000000 ]
mass: 127.600000
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
- 79
- 80
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100
- 101
- 102
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.