mp-16061-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.1433812200000002, 0.0000000000000000, -0.0000000400000000 ] # a
- [ 0.0000000000000000, 15.2619232100000009, 0.0000000000000000 ] # b
- [ -0.0000000200000000, 0.0000000000000000, 22.6123853699999984 ] # c
points:
- symbol: S # 1
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mass: 32.065000
- symbol: S # 2
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- symbol: S # 3
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- symbol: S # 4
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- symbol: S # 5
coordinates: [ 0.3621089900000000, 0.7508708700000000, 0.0007198300000000 ]
mass: 32.065000
- symbol: S # 6
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- symbol: S # 7
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- symbol: S # 8
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- symbol: S # 9
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- symbol: S # 10
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- symbol: S # 11
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mass: 32.065000
- symbol: S # 12
coordinates: [ 0.4975951500000000, 0.2953337500000000, 0.4281731000000000 ]
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- symbol: S # 13
coordinates: [ 0.2494704600000000, 0.5273258900000000, 0.6661617300000000 ]
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- symbol: S # 14
coordinates: [ 0.7494704700000000, 0.9726741300000000, 0.3338382800000000 ]
mass: 32.065000
- symbol: S # 15
coordinates: [ 0.7505295400000001, 0.0273258900000000, 0.8338382700000000 ]
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- symbol: S # 16
coordinates: [ 0.2505295300000000, 0.4726741300000000, 0.1661617200000000 ]
mass: 32.065000
- symbol: S # 17
coordinates: [ 0.4922955400000000, 0.4368241700000000, 0.5505568400000000 ]
mass: 32.065000
- symbol: S # 18
coordinates: [ 0.9922955500000000, 0.0631758300000000, 0.4494431700000000 ]
mass: 32.065000
- symbol: S # 19
coordinates: [ 0.5077044600000000, 0.9368241700000000, 0.9494431600000000 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ 0.0077044500000000, 0.5631758300000000, 0.0505568300000000 ]
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- symbol: S # 21
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- symbol: S # 22
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- symbol: S # 23
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- symbol: S # 24
coordinates: [ 0.2642947300000000, 0.0289893800000000, 0.8354990700000000 ]
mass: 32.065000
- symbol: S # 25
coordinates: [ 0.0075697100000000, 0.9308551100000000, 0.9474227500000000 ]
mass: 32.065000
- symbol: S # 26
coordinates: [ 0.5075697100000000, 0.5691448900000000, 0.0525772500000000 ]
mass: 32.065000
- symbol: S # 27
coordinates: [ 0.9924302900000000, 0.4308551100000000, 0.5525772500000000 ]
mass: 32.065000
- symbol: S # 28
coordinates: [ 0.4924302900000000, 0.0691448900000000, 0.4474227500000000 ]
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- symbol: S # 29
coordinates: [ 0.2166398800000000, 0.7695138100000000, 0.6543005500000000 ]
mass: 32.065000
- symbol: S # 30
coordinates: [ 0.7709121600000000, 0.6259027900000000, 0.5075890600000000 ]
mass: 32.065000
- symbol: S # 31
coordinates: [ 0.2290878400000000, 0.1259027900000000, 0.9924109400000000 ]
mass: 32.065000
- symbol: S # 32
coordinates: [ 0.7290878400000000, 0.3740972000000000, 0.0075890700000000 ]
mass: 32.065000
- symbol: S # 33
coordinates: [ 0.4956341900000000, 0.9655956600000000, 0.6181175400000000 ]
mass: 32.065000
- symbol: S # 34
coordinates: [ 0.9956342100000000, 0.5344043400000000, 0.3818824600000000 ]
mass: 32.065000
- symbol: S # 35
coordinates: [ 0.5043658100000000, 0.4655956600000000, 0.8818824600000000 ]
mass: 32.065000
- symbol: S # 36
coordinates: [ 0.0043657900000000, 0.0344043400000000, 0.1181175400000000 ]
mass: 32.065000
- symbol: S # 37
coordinates: [ 0.2215092300000000, 0.6261845900000000, 0.5068929100000000 ]
mass: 32.065000
- symbol: S # 38
coordinates: [ 0.7215092300000000, 0.8738154100000000, 0.4931071000000000 ]
mass: 32.065000
- symbol: S # 39
coordinates: [ 0.7784907700000000, 0.1261845900000000, 0.9931070900000000 ]
mass: 32.065000
- symbol: S # 40
coordinates: [ 0.2784907700000000, 0.3738154100000000, 0.0068929000000000 ]
mass: 32.065000
- symbol: S # 41
coordinates: [ 0.7683362800000000, 0.7713323900000000, 0.6513771000000000 ]
mass: 32.065000
- symbol: S # 42
coordinates: [ 0.2683362900000000, 0.7286676100000000, 0.3486228900000000 ]
mass: 32.065000
- symbol: S # 43
coordinates: [ 0.2316637200000000, 0.2713323900000000, 0.8486229000000000 ]
mass: 32.065000
- symbol: S # 44
coordinates: [ 0.7316637100000000, 0.2286676100000000, 0.1513771100000000 ]
mass: 32.065000
- symbol: S # 45
coordinates: [ 0.9960118500000000, 0.9729168600000000, 0.6193600100000000 ]
mass: 32.065000
- symbol: S # 46
coordinates: [ 0.4960118500000000, 0.5270831400000000, 0.3806399900000000 ]
mass: 32.065000
- symbol: S # 47
coordinates: [ 0.0039881500000000, 0.4729168600000000, 0.8806399900000000 ]
mass: 32.065000
- symbol: S # 48
coordinates: [ 0.5039881500000000, 0.0270831400000000, 0.1193600100000000 ]
mass: 32.065000
- symbol: S # 49
coordinates: [ 0.2792697700000000, 0.1514276300000000, 0.6871814900000000 ]
mass: 32.065000
- symbol: S # 50
coordinates: [ 0.7792697800000000, 0.3485723800000000, 0.3128185200000000 ]
mass: 32.065000
- symbol: S # 51
coordinates: [ 0.7207302300000000, 0.6514276300000000, 0.8128185100000000 ]
mass: 32.065000
- symbol: S # 52
coordinates: [ 0.2207302200000000, 0.8485723800000000, 0.1871814800000000 ]
mass: 32.065000
- symbol: S # 53
coordinates: [ 0.2523147400000000, 0.3446383300000000, 0.3065475900000000 ]
mass: 32.065000
- symbol: S # 54
coordinates: [ 0.7523147500000000, 0.1553616600000000, 0.6934524100000000 ]
mass: 32.065000
- symbol: S # 55
coordinates: [ 0.7476852600000000, 0.8446383300000000, 0.1934524100000000 ]
mass: 32.065000
- symbol: S # 56
coordinates: [ 0.2476852500000000, 0.6553616600000000, 0.8065475900000000 ]
mass: 32.065000
- symbol: S # 57
coordinates: [ 0.0016302000000000, 0.1503365500000000, 0.2793439000000000 ]
mass: 32.065000
- symbol: S # 58
coordinates: [ 0.5016302000000000, 0.3496634400000000, 0.7206561000000000 ]
mass: 32.065000
- symbol: S # 59
coordinates: [ 0.9983698000000000, 0.6503365500000000, 0.2206561000000000 ]
mass: 32.065000
- symbol: S # 60
coordinates: [ 0.4983698000000000, 0.8496634400000000, 0.7793439000000000 ]
mass: 32.065000
- symbol: S # 61
coordinates: [ 0.5009629900000000, 0.1481404100000000, 0.2812413100000000 ]
mass: 32.065000
- symbol: S # 62
coordinates: [ 0.0009629900000000, 0.3518595900000000, 0.7187586900000000 ]
mass: 32.065000
- symbol: S # 63
coordinates: [ 0.4990370100000000, 0.6481404100000000, 0.2187586900000000 ]
mass: 32.065000
- symbol: S # 64
coordinates: [ 0.9990370100000000, 0.8518595900000000, 0.7812413100000000 ]
mass: 32.065000
- symbol: S # 65
coordinates: [ 0.2833601100000000, 0.2304862000000000, 0.1543005400000000 ]
mass: 32.065000
- symbol: S # 66
coordinates: [ 0.7833601200000000, 0.2695138100000000, 0.8456994500000000 ]
mass: 32.065000
- symbol: S # 67
coordinates: [ 0.7166398899999999, 0.7304862000000000, 0.3456994600000000 ]
mass: 32.065000
- symbol: S # 68
coordinates: [ 0.2709121600000000, 0.8740972000000000, 0.4924109300000000 ]
mass: 32.065000
- symbol: Sr # 69
coordinates: [ 0.2584817100000000, 0.5591898700000000, 0.9560762800000000 ]
mass: 87.620000
- symbol: Sr # 70
coordinates: [ 0.7584817100000000, 0.9408101300000000, 0.0439237200000000 ]
mass: 87.620000
- symbol: Sr # 71
coordinates: [ 0.7415182900000000, 0.0591898700000000, 0.5439237200000000 ]
mass: 87.620000
- symbol: Sr # 72
coordinates: [ 0.2415182900000000, 0.4408101300000000, 0.4560762800000000 ]
mass: 87.620000
- symbol: Sr # 73
coordinates: [ 0.2524503400000000, 0.9398734200000000, 0.0446610400000000 ]
mass: 87.620000
- symbol: Sr # 74
coordinates: [ 0.7524503400000000, 0.5601265800000000, 0.9553389600000000 ]
mass: 87.620000
- symbol: Sr # 75
coordinates: [ 0.7475496600000000, 0.4398734200000000, 0.4553389600000000 ]
mass: 87.620000
- symbol: Sr # 76
coordinates: [ 0.2475496600000000, 0.0601265800000000, 0.5446610400000000 ]
mass: 87.620000
- symbol: Sr # 77
coordinates: [ 0.2528013800000000, 0.4491298700000000, 0.7877082500000000 ]
mass: 87.620000
- symbol: Sr # 78
coordinates: [ 0.7528013800000000, 0.0508701200000000, 0.2122917600000000 ]
mass: 87.620000
- symbol: Sr # 79
coordinates: [ 0.7471986200000000, 0.9491298700000000, 0.7122917500000000 ]
mass: 87.620000
- symbol: Sr # 80
coordinates: [ 0.2471986200000000, 0.5508701200000000, 0.2877082400000000 ]
mass: 87.620000
- symbol: Sr # 81
coordinates: [ 0.2476245700000000, 0.9513158500000000, 0.7127516699999999 ]
mass: 87.620000
- symbol: Sr # 82
coordinates: [ 0.7476245800000000, 0.5486841600000000, 0.2872483300000000 ]
mass: 87.620000
- symbol: Sr # 83
coordinates: [ 0.7523754300000000, 0.4513158500000000, 0.7872483300000001 ]
mass: 87.620000
- symbol: Sr # 84
coordinates: [ 0.2523754200000000, 0.0486841600000000, 0.2127516700000000 ]
mass: 87.620000
- symbol: Sr # 85
coordinates: [ 0.2493834100000000, 0.3347799200000000, 0.6238253900000000 ]
mass: 87.620000
- symbol: Sr # 86
coordinates: [ 0.7493834100000000, 0.1652200900000000, 0.3761746100000000 ]
mass: 87.620000
- symbol: Sr # 87
coordinates: [ 0.7506165900000000, 0.8347799200000000, 0.8761746100000000 ]
mass: 87.620000
- symbol: Sr # 88
coordinates: [ 0.2506165900000000, 0.6652200900000000, 0.1238253900000000 ]
mass: 87.620000
- symbol: Sr # 89
coordinates: [ 0.2561180500000000, 0.8353629200000000, 0.8763496100000000 ]
mass: 87.620000
- symbol: Sr # 90
coordinates: [ 0.7561180500000000, 0.6646370700000001, 0.1236503900000000 ]
mass: 87.620000
- symbol: Sr # 91
coordinates: [ 0.7438819500000000, 0.3353629200000000, 0.6236503900000000 ]
mass: 87.620000
- symbol: Sr # 92
coordinates: [ 0.2438819500000000, 0.1646370700000000, 0.3763496100000000 ]
mass: 87.620000
- symbol: Sb # 93
coordinates: [ 0.4873164200000000, 0.5751396800000000, 0.6055373100000000 ]
mass: 121.760000
- symbol: Sb # 94
coordinates: [ 0.9873164200000000, 0.9248603200000000, 0.3944627000000000 ]
mass: 121.760000
- symbol: Sb # 95
coordinates: [ 0.5126835800000000, 0.0751396800000000, 0.8944626900000000 ]
mass: 121.760000
- symbol: Sb # 96
coordinates: [ 0.0126835800000000, 0.4248603200000000, 0.1055373000000000 ]
mass: 121.760000
- symbol: Sb # 97
coordinates: [ 0.9828768300000000, 0.5791929700000000, 0.5913854100000000 ]
mass: 121.760000
- symbol: Sb # 98
coordinates: [ 0.4828768400000000, 0.9208070300000000, 0.4086145900000000 ]
mass: 121.760000
- symbol: Sb # 99
coordinates: [ 0.0171231700000000, 0.0791929700000000, 0.9086145900000000 ]
mass: 121.760000
- symbol: Sb # 100
coordinates: [ 0.5171231600000000, 0.4208070300000000, 0.0913854100000000 ]
mass: 121.760000
- symbol: Sb # 101
coordinates: [ 0.4999161700000000, 0.3258740600000000, 0.9383011500000000 ]
mass: 121.760000
- symbol: Sb # 102
coordinates: [ 0.9999161500000000, 0.1741259500000000, 0.0616988500000000 ]
mass: 121.760000
- symbol: Sb # 103
coordinates: [ 0.5000838300000000, 0.8258740600000000, 0.5616988500000000 ]
mass: 121.760000
- symbol: Sb # 104
coordinates: [ 0.0000838500000000, 0.6741259500000000, 0.4383011500000000 ]
mass: 121.760000
- symbol: Sb # 105
coordinates: [ 0.9906733400000000, 0.8192991800000000, 0.5834553200000000 ]
mass: 121.760000
- symbol: Sb # 106
coordinates: [ 0.4906733400000000, 0.6807008200000000, 0.4165446800000000 ]
mass: 121.760000
- symbol: Sb # 107
coordinates: [ 0.0093266600000000, 0.3192991800000000, 0.9165446800000000 ]
mass: 121.760000
- symbol: Sb # 108
coordinates: [ 0.5093266600000000, 0.1807008200000000, 0.0834553200000000 ]
mass: 121.760000
- symbol: Sb # 109
coordinates: [ 0.0069692300000000, 0.7091088000000000, 0.7308747400000000 ]
mass: 121.760000
- symbol: Sb # 110
coordinates: [ 0.5069692300000000, 0.7908912000000000, 0.2691252600000000 ]
mass: 121.760000
- symbol: Sb # 111
coordinates: [ 0.9930307700000000, 0.2091088000000000, 0.7691252600000000 ]
mass: 121.760000
- symbol: Sb # 112
coordinates: [ 0.4930307700000000, 0.2908912000000000, 0.2308747400000000 ]
mass: 121.760000
- symbol: Sb # 113
coordinates: [ 0.4968853300000000, 0.6962252600000000, 0.7458265400000000 ]
mass: 121.760000
- symbol: Sb # 114
coordinates: [ 0.9968853400000000, 0.8037747400000000, 0.2541734600000000 ]
mass: 121.760000
- symbol: Sb # 115
coordinates: [ 0.5031146700000000, 0.1962252600000000, 0.7541734600000000 ]
mass: 121.760000
- symbol: Sb # 116
coordinates: [ 0.0031146600000000, 0.3037747400000000, 0.2458265400000000 ]
mass: 121.760000
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
- 103
- 104
- 105
- 106
- 107
- 108
- 109
- 110
- 111
- 112
- 113
- 114
- 115
- 116
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.