Cmce (64)¶

Date page updated: 2018-4-17
Space group type: Cmce (64) / -C 2bc 2
Number of formula units (Z): 8
Phonon raw data: mp-558083-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-558083/
Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.
POSCAR.yaml¶

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [    16.5617008199999987,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.2604518999999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.5262933299999997 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.0000000000000000,  0.1444630400000000,  0.6212673300000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.0000000000000000,  0.6444630400000000,  0.8787326700000000 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.0000000000000000,  0.3555369600000000,  0.1212673300000000 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.0000000000000000,  0.8555369600000000,  0.3787326700000000 ]
  mass: 137.327000
- symbol: Ba # 5
  coordinates: [  0.5000000000000000,  0.6444630400000000,  0.6212673300000000 ]
  mass: 137.327000
- symbol: Ba # 6
  coordinates: [  0.5000000000000000,  0.1444630400000000,  0.8787326700000000 ]
  mass: 137.327000
- symbol: Ba # 7
  coordinates: [  0.5000000000000000,  0.8555369600000000,  0.1212673300000000 ]
  mass: 137.327000
- symbol: Ba # 8
  coordinates: [  0.5000000000000000,  0.3555369600000000,  0.3787326700000000 ]
  mass: 137.327000
- symbol: Li # 9
  coordinates: [  0.1889093200000000,  0.7551153300000000,  0.8786970100000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.1889093200000000,  0.2551153300000000,  0.6213029900000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.1889093200000000,  0.7448846700000000,  0.3786970100000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.8110906800000000,  0.2551153300000000,  0.6213029900000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.1889093200000000,  0.2448846700000000,  0.1213029900000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.8110906800000000,  0.2448846700000000,  0.1213029900000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.8110906800000000,  0.7448846700000000,  0.3786970100000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.8110906800000000,  0.7551153300000000,  0.8786970100000000 ]
  mass: 6.941000
- symbol: Li # 17
  coordinates: [  0.6889093200000000,  0.2551153300000000,  0.8786970100000000 ]
  mass: 6.941000
- symbol: Li # 18
  coordinates: [  0.6889093200000000,  0.7551153300000000,  0.6213029900000000 ]
  mass: 6.941000
- symbol: Li # 19
  coordinates: [  0.6889093200000000,  0.2448846700000000,  0.3786970100000000 ]
  mass: 6.941000
- symbol: Li # 20
  coordinates: [  0.3110906800000000,  0.7551153300000000,  0.6213029900000000 ]
  mass: 6.941000
- symbol: Li # 21
  coordinates: [  0.6889093200000000,  0.7448846700000000,  0.1213029900000000 ]
  mass: 6.941000
- symbol: Li # 22
  coordinates: [  0.3110906800000000,  0.7448846700000000,  0.1213029900000000 ]
  mass: 6.941000
- symbol: Li # 23
  coordinates: [  0.3110906800000000,  0.2448846700000000,  0.3786970100000000 ]
  mass: 6.941000
- symbol: Li # 24
  coordinates: [  0.3110906800000000,  0.2551153300000000,  0.8786970100000000 ]
  mass: 6.941000
- symbol: Ti # 25
  coordinates: [  0.7611982800000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 47.867000
- symbol: Ti # 26
  coordinates: [  0.8890871900000000,  0.8709734400000000,  0.6410755100000000 ]
  mass: 47.867000
- symbol: Ti # 27
  coordinates: [  0.7500000000000000,  0.5068659800000000,  0.7500000000000000 ]
  mass: 47.867000
- symbol: Ti # 28
  coordinates: [  0.1109128100000000,  0.1290265600000000,  0.3589244900000000 ]
  mass: 47.867000
- symbol: Ti # 29
  coordinates: [  0.1093872600000000,  0.3837501500000000,  0.3853290700000000 ]
  mass: 47.867000
- symbol: Ti # 30
  coordinates: [  0.2500000000000000,  0.4931340200000000,  0.2500000000000000 ]
  mass: 47.867000
- symbol: Ti # 31
  coordinates: [  0.8890871900000000,  0.6290265600000000,  0.1410755100000000 ]
  mass: 47.867000
- symbol: Ti # 32
  coordinates: [  0.7500000000000000,  0.4931340200000000,  0.2500000000000000 ]
  mass: 47.867000
- symbol: Ti # 33
  coordinates: [  0.1109128100000000,  0.3709734400000000,  0.8589244900000000 ]
  mass: 47.867000
- symbol: Ti # 34
  coordinates: [  0.1093872600000000,  0.1162498500000000,  0.8853290700000001 ]
  mass: 47.867000
- symbol: Ti # 35
  coordinates: [  0.7388017200000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 47.867000
- symbol: Ti # 36
  coordinates: [  0.1109128100000000,  0.6290265600000000,  0.1410755100000000 ]
  mass: 47.867000
- symbol: Ti # 37
  coordinates: [  0.8906127400000000,  0.1162498500000000,  0.8853290700000001 ]
  mass: 47.867000
- symbol: Ti # 38
  coordinates: [  0.1093872600000000,  0.6162498500000000,  0.6146709299999999 ]
  mass: 47.867000
- symbol: Ti # 39
  coordinates: [  0.8906127400000000,  0.6162498500000000,  0.6146709299999999 ]
  mass: 47.867000
- symbol: Ti # 40
  coordinates: [  0.8890871900000000,  0.1290265600000000,  0.3589244900000000 ]
  mass: 47.867000
- symbol: Ti # 41
  coordinates: [  0.8906127400000000,  0.8837501500000000,  0.1146709300000000 ]
  mass: 47.867000
- symbol: Ti # 42
  coordinates: [  0.2611982800000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 47.867000
- symbol: Ti # 43
  coordinates: [  0.1109128100000000,  0.8709734400000000,  0.6410755100000000 ]
  mass: 47.867000
- symbol: Ti # 44
  coordinates: [  0.8906127400000000,  0.3837501500000000,  0.3853290700000000 ]
  mass: 47.867000
- symbol: Ti # 45
  coordinates: [  0.1093872600000000,  0.8837501500000000,  0.1146709300000000 ]
  mass: 47.867000
- symbol: Ti # 46
  coordinates: [  0.2500000000000000,  0.5068659800000000,  0.7500000000000000 ]
  mass: 47.867000
- symbol: Ti # 47
  coordinates: [  0.8890871900000000,  0.3709734400000000,  0.8589244900000000 ]
  mass: 47.867000
- symbol: Ti # 48
  coordinates: [  0.2388017200000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 47.867000
- symbol: Ti # 49
  coordinates: [  0.2611982800000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 47.867000
- symbol: Ti # 50
  coordinates: [  0.3890871900000000,  0.3709734400000000,  0.6410755100000000 ]
  mass: 47.867000
- symbol: Ti # 51
  coordinates: [  0.2500000000000000,  0.0068659800000000,  0.7500000000000000 ]
  mass: 47.867000
- symbol: Ti # 52
  coordinates: [  0.6109128100000000,  0.6290265600000000,  0.3589244900000000 ]
  mass: 47.867000
- symbol: Ti # 53
  coordinates: [  0.6093872600000000,  0.8837501500000000,  0.3853290700000000 ]
  mass: 47.867000
- symbol: Ti # 54
  coordinates: [  0.7500000000000000,  0.9931340200000000,  0.2500000000000000 ]
  mass: 47.867000
- symbol: Ti # 55
  coordinates: [  0.3890871900000000,  0.1290265600000000,  0.1410755100000000 ]
  mass: 47.867000
- symbol: Ti # 56
  coordinates: [  0.2500000000000000,  0.9931340200000000,  0.2500000000000000 ]
  mass: 47.867000
- symbol: Ti # 57
  coordinates: [  0.6109128100000000,  0.8709734400000000,  0.8589244900000000 ]
  mass: 47.867000
- symbol: Ti # 58
  coordinates: [  0.6093872600000000,  0.6162498500000000,  0.8853290700000001 ]
  mass: 47.867000
- symbol: Ti # 59
  coordinates: [  0.2388017200000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 47.867000
- symbol: Ti # 60
  coordinates: [  0.6109128100000000,  0.1290265600000000,  0.1410755100000000 ]
  mass: 47.867000
- symbol: Ti # 61
  coordinates: [  0.3906127400000000,  0.6162498500000000,  0.8853290700000001 ]
  mass: 47.867000
- symbol: Ti # 62
  coordinates: [  0.6093872600000000,  0.1162498500000000,  0.6146709299999999 ]
  mass: 47.867000
- symbol: Ti # 63
  coordinates: [  0.3906127400000000,  0.1162498500000000,  0.6146709299999999 ]
  mass: 47.867000
- symbol: Ti # 64
  coordinates: [  0.3890871900000000,  0.6290265600000000,  0.3589244900000000 ]
  mass: 47.867000
- symbol: Ti # 65
  coordinates: [  0.3906127400000000,  0.3837501500000000,  0.1146709300000000 ]
  mass: 47.867000
- symbol: Ti # 66
  coordinates: [  0.7611982800000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 47.867000
- symbol: Ti # 67
  coordinates: [  0.6109128100000000,  0.3709734400000000,  0.6410755100000000 ]
  mass: 47.867000
- symbol: Ti # 68
  coordinates: [  0.3906127400000000,  0.8837501500000000,  0.3853290700000000 ]
  mass: 47.867000
- symbol: Ti # 69
  coordinates: [  0.6093872600000000,  0.3837501500000000,  0.1146709300000000 ]
  mass: 47.867000
- symbol: Ti # 70
  coordinates: [  0.7500000000000000,  0.0068659800000000,  0.7500000000000000 ]
  mass: 47.867000
- symbol: Ti # 71
  coordinates: [  0.3890871900000000,  0.8709734400000000,  0.8589244900000000 ]
  mass: 47.867000
- symbol: Ti # 72
  coordinates: [  0.7388017200000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 47.867000
- symbol: O  # 73
  coordinates: [  0.7346430300000000,  0.3865320600000000,  0.6277956400000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.0000000000000000,  0.4040614400000000,  0.8743238400000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.1338600200000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.7653569700000000,  0.6134679400000000,  0.1277956400000000 ]
  mass: 15.999400
- symbol: O  # 77
  coordinates: [  0.8859247500000000,  0.2552478900000000,  0.2601938200000000 ]
  mass: 15.999400
- symbol: O  # 78
  coordinates: [  0.1135955900000000,  0.7488464700000000,  0.0185369500000000 ]
  mass: 15.999400
- symbol: O  # 79
  coordinates: [  0.1319135600000000,  0.4977284500000000,  0.2509633100000000 ]
  mass: 15.999400
- symbol: O  # 80
  coordinates: [  0.2615244700000000,  0.6153425000000000,  0.8779821600000000 ]
  mass: 15.999400
- symbol: O  # 81
  coordinates: [  0.0000000000000000,  0.4042902800000000,  0.3693065800000000 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.7615244700000000,  0.3846575000000000,  0.3779821600000000 ]
  mass: 15.999400
- symbol: O  # 83
  coordinates: [  0.0000000000000000,  0.0957097200000000,  0.8693065800000001 ]
  mass: 15.999400
- symbol: O  # 84
  coordinates: [  0.8864044100000000,  0.7511535300000000,  0.5185369500000000 ]
  mass: 15.999400
- symbol: O  # 85
  coordinates: [  0.6319135600000000,  0.4977284500000000,  0.2490366900000000 ]
  mass: 15.999400
- symbol: O  # 86
  coordinates: [  0.3680864400000000,  0.5022715500000000,  0.7509633100000001 ]
  mass: 15.999400
- symbol: O  # 87
  coordinates: [  0.1319135600000000,  0.5022715500000000,  0.7490366899999999 ]
  mass: 15.999400
- symbol: O  # 88
  coordinates: [  0.8661399800000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 89
  coordinates: [  0.8859247500000000,  0.7447521100000000,  0.7398061800000000 ]
  mass: 15.999400
- symbol: O  # 90
  coordinates: [  0.8859247500000000,  0.2447521100000000,  0.7601938200000000 ]
  mass: 15.999400
- symbol: O  # 91
  coordinates: [  0.1135955900000000,  0.2511535300000000,  0.9814630500000000 ]
  mass: 15.999400
- symbol: O  # 92
  coordinates: [  0.3725060300000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 93
  coordinates: [  0.7384755300000000,  0.6153425000000000,  0.8779821600000000 ]
  mass: 15.999400
- symbol: O  # 94
  coordinates: [  0.1274939700000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 95
  coordinates: [  0.2653569700000000,  0.6134679400000000,  0.3722043600000000 ]
  mass: 15.999400
- symbol: O  # 96
  coordinates: [  0.2346430300000000,  0.6134679400000000,  0.1277956400000000 ]
  mass: 15.999400
- symbol: O  # 97
  coordinates: [  0.1140752500000000,  0.7552478900000000,  0.2398061800000000 ]
  mass: 15.999400
- symbol: O  # 98
  coordinates: [  0.1135955900000000,  0.2488464700000000,  0.4814630500000000 ]
  mass: 15.999400
- symbol: O  # 99
  coordinates: [  0.2346430300000000,  0.3865320600000000,  0.8722043600000000 ]
  mass: 15.999400
- symbol: O  # 100
  coordinates: [  0.8864044100000000,  0.2511535300000000,  0.9814630500000000 ]
  mass: 15.999400
- symbol: O  # 101
  coordinates: [  0.7653569700000000,  0.3865320600000000,  0.8722043600000000 ]
  mass: 15.999400
- symbol: O  # 102
  coordinates: [  0.3680864400000000,  0.4977284500000000,  0.2490366900000000 ]
  mass: 15.999400
- symbol: O  # 103
  coordinates: [  0.3661399800000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 104
  coordinates: [  0.0000000000000000,  0.5957097200000000,  0.6306934199999999 ]
  mass: 15.999400
- symbol: O  # 105
  coordinates: [  0.0000000000000000,  0.9042902800000000,  0.1306934200000000 ]
  mass: 15.999400
- symbol: O  # 106
  coordinates: [  0.8864044100000000,  0.7488464700000000,  0.0185369500000000 ]
  mass: 15.999400
- symbol: O  # 107
  coordinates: [  0.2615244700000000,  0.3846575000000000,  0.1220178400000000 ]
  mass: 15.999400
- symbol: O  # 108
  coordinates: [  0.7615244700000000,  0.6153425000000000,  0.6220178400000000 ]
  mass: 15.999400
- symbol: O  # 109
  coordinates: [  0.1140752500000000,  0.2552478900000000,  0.2601938200000000 ]
  mass: 15.999400
- symbol: O  # 110
  coordinates: [  0.8680864400000000,  0.4977284500000000,  0.2509633100000000 ]
  mass: 15.999400
- symbol: O  # 111
  coordinates: [  0.7346430300000000,  0.6134679400000000,  0.3722043600000000 ]
  mass: 15.999400
- symbol: O  # 112
  coordinates: [  0.7384755300000000,  0.3846575000000000,  0.1220178400000000 ]
  mass: 15.999400
- symbol: O  # 113
  coordinates: [  0.6274939700000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 114
  coordinates: [  0.8725060300000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 115
  coordinates: [  0.1135955900000000,  0.7511535300000000,  0.5185369500000000 ]
  mass: 15.999400
- symbol: O  # 116
  coordinates: [  0.2384755300000000,  0.3846575000000000,  0.3779821600000000 ]
  mass: 15.999400
- symbol: O  # 117
  coordinates: [  0.1140752500000000,  0.2447521100000000,  0.7601938200000000 ]
  mass: 15.999400
- symbol: O  # 118
  coordinates: [  0.0000000000000000,  0.5959385600000000,  0.1256761600000000 ]
  mass: 15.999400
- symbol: O  # 119
  coordinates: [  0.0000000000000000,  0.9040614400000000,  0.6256761600000000 ]
  mass: 15.999400
- symbol: O  # 120
  coordinates: [  0.6338600200000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 121
  coordinates: [  0.8680864400000000,  0.5022715500000000,  0.7490366899999999 ]
  mass: 15.999400
- symbol: O  # 122
  coordinates: [  0.0000000000000000,  0.0959385600000000,  0.3743238400000000 ]
  mass: 15.999400
- symbol: O  # 123
  coordinates: [  0.1140752500000000,  0.7447521100000000,  0.7398061800000000 ]
  mass: 15.999400
- symbol: O  # 124
  coordinates: [  0.6319135600000000,  0.5022715500000000,  0.7509633100000001 ]
  mass: 15.999400
- symbol: O  # 125
  coordinates: [  0.2653569700000000,  0.3865320600000000,  0.6277956400000000 ]
  mass: 15.999400
- symbol: O  # 126
  coordinates: [  0.8864044100000000,  0.2488464700000000,  0.4814630500000000 ]
  mass: 15.999400
- symbol: O  # 127
  coordinates: [  0.8859247500000000,  0.7552478900000000,  0.2398061800000000 ]
  mass: 15.999400
- symbol: O  # 128
  coordinates: [  0.2384755300000000,  0.6153425000000000,  0.6220178400000000 ]
  mass: 15.999400
- symbol: O  # 129
  coordinates: [  0.2346430300000000,  0.8865320600000000,  0.6277956400000000 ]
  mass: 15.999400
- symbol: O  # 130
  coordinates: [  0.5000000000000000,  0.9040614400000000,  0.8743238400000000 ]
  mass: 15.999400
- symbol: O  # 131
  coordinates: [  0.6338600200000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 132
  coordinates: [  0.2653569700000000,  0.1134679400000000,  0.1277956400000000 ]
  mass: 15.999400
- symbol: O  # 133
  coordinates: [  0.3859247500000000,  0.7552478900000000,  0.2601938200000000 ]
  mass: 15.999400
- symbol: O  # 134
  coordinates: [  0.6135955900000000,  0.2488464700000000,  0.0185369500000000 ]
  mass: 15.999400
- symbol: O  # 135
  coordinates: [  0.6319135600000000,  0.9977284500000000,  0.2509633100000000 ]
  mass: 15.999400
- symbol: O  # 136
  coordinates: [  0.7615244700000000,  0.1153425000000000,  0.8779821600000000 ]
  mass: 15.999400
- symbol: O  # 137
  coordinates: [  0.5000000000000000,  0.9042902800000000,  0.3693065800000000 ]
  mass: 15.999400
- symbol: O  # 138
  coordinates: [  0.2615244700000000,  0.8846575000000000,  0.3779821600000000 ]
  mass: 15.999400
- symbol: O  # 139
  coordinates: [  0.5000000000000000,  0.5957097200000000,  0.8693065800000001 ]
  mass: 15.999400
- symbol: O  # 140
  coordinates: [  0.3864044100000000,  0.2511535300000000,  0.5185369500000000 ]
  mass: 15.999400
- symbol: O  # 141
  coordinates: [  0.1319135600000000,  0.9977284500000000,  0.2490366900000000 ]
  mass: 15.999400
- symbol: O  # 142
  coordinates: [  0.8680864400000000,  0.0022715500000000,  0.7509633100000001 ]
  mass: 15.999400
- symbol: O  # 143
  coordinates: [  0.6319135600000000,  0.0022715500000000,  0.7490366899999999 ]
  mass: 15.999400
- symbol: O  # 144
  coordinates: [  0.3661399800000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 145
  coordinates: [  0.3859247500000000,  0.2447521100000000,  0.7398061800000000 ]
  mass: 15.999400
- symbol: O  # 146
  coordinates: [  0.3859247500000000,  0.7447521100000000,  0.7601938200000000 ]
  mass: 15.999400
- symbol: O  # 147
  coordinates: [  0.6135955900000000,  0.7511535300000000,  0.9814630500000000 ]
  mass: 15.999400
- symbol: O  # 148
  coordinates: [  0.8725060300000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 149
  coordinates: [  0.2384755300000000,  0.1153425000000000,  0.8779821600000000 ]
  mass: 15.999400
- symbol: O  # 150
  coordinates: [  0.6274939700000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 151
  coordinates: [  0.7653569700000000,  0.1134679400000000,  0.3722043600000000 ]
  mass: 15.999400
- symbol: O  # 152
  coordinates: [  0.7346430300000000,  0.1134679400000000,  0.1277956400000000 ]
  mass: 15.999400
- symbol: O  # 153
  coordinates: [  0.6140752500000000,  0.2552478900000000,  0.2398061800000000 ]
  mass: 15.999400
- symbol: O  # 154
  coordinates: [  0.6135955900000000,  0.7488464700000000,  0.4814630500000000 ]
  mass: 15.999400
- symbol: O  # 155
  coordinates: [  0.7346430300000000,  0.8865320600000000,  0.8722043600000000 ]
  mass: 15.999400
- symbol: O  # 156
  coordinates: [  0.3864044100000000,  0.7511535300000000,  0.9814630500000000 ]
  mass: 15.999400
- symbol: O  # 157
  coordinates: [  0.2653569700000000,  0.8865320600000000,  0.8722043600000000 ]
  mass: 15.999400
- symbol: O  # 158
  coordinates: [  0.8680864400000000,  0.9977284500000000,  0.2490366900000000 ]
  mass: 15.999400
- symbol: O  # 159
  coordinates: [  0.8661399800000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 160
  coordinates: [  0.5000000000000000,  0.0957097200000000,  0.6306934199999999 ]
  mass: 15.999400
- symbol: O  # 161
  coordinates: [  0.5000000000000000,  0.4042902800000000,  0.1306934200000000 ]
  mass: 15.999400
- symbol: O  # 162
  coordinates: [  0.3864044100000000,  0.2488464700000000,  0.0185369500000000 ]
  mass: 15.999400
- symbol: O  # 163
  coordinates: [  0.7615244700000000,  0.8846575000000000,  0.1220178400000000 ]
  mass: 15.999400
- symbol: O  # 164
  coordinates: [  0.2615244700000000,  0.1153425000000000,  0.6220178400000000 ]
  mass: 15.999400
- symbol: O  # 165
  coordinates: [  0.6140752500000000,  0.7552478900000000,  0.2601938200000000 ]
  mass: 15.999400
- symbol: O  # 166
  coordinates: [  0.3680864400000000,  0.9977284500000000,  0.2509633100000000 ]
  mass: 15.999400
- symbol: O  # 167
  coordinates: [  0.2346430300000000,  0.1134679400000000,  0.3722043600000000 ]
  mass: 15.999400
- symbol: O  # 168
  coordinates: [  0.2384755300000000,  0.8846575000000000,  0.1220178400000000 ]
  mass: 15.999400
- symbol: O  # 169
  coordinates: [  0.1274939700000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 170
  coordinates: [  0.3725060300000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 171
  coordinates: [  0.6135955900000000,  0.2511535300000000,  0.5185369500000000 ]
  mass: 15.999400
- symbol: O  # 172
  coordinates: [  0.7384755300000000,  0.8846575000000000,  0.3779821600000000 ]
  mass: 15.999400
- symbol: O  # 173
  coordinates: [  0.6140752500000000,  0.7447521100000000,  0.7601938200000000 ]
  mass: 15.999400
- symbol: O  # 174
  coordinates: [  0.5000000000000000,  0.0959385600000000,  0.1256761600000000 ]
  mass: 15.999400
- symbol: O  # 175
  coordinates: [  0.5000000000000000,  0.4040614400000000,  0.6256761600000000 ]
  mass: 15.999400
- symbol: O  # 176
  coordinates: [  0.1338600200000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 177
  coordinates: [  0.3680864400000000,  0.0022715500000000,  0.7490366899999999 ]
  mass: 15.999400
- symbol: O  # 178
  coordinates: [  0.5000000000000000,  0.5959385600000000,  0.3743238400000000 ]
  mass: 15.999400
- symbol: O  # 179
  coordinates: [  0.6140752500000000,  0.2447521100000000,  0.7398061800000000 ]
  mass: 15.999400
- symbol: O  # 180
  coordinates: [  0.1319135600000000,  0.0022715500000000,  0.7509633100000001 ]
  mass: 15.999400
- symbol: O  # 181
  coordinates: [  0.7653569700000000,  0.8865320600000000,  0.6277956400000000 ]
  mass: 15.999400
- symbol: O  # 182
  coordinates: [  0.3864044100000000,  0.7488464700000000,  0.4814630500000000 ]
  mass: 15.999400
- symbol: O  # 183
  coordinates: [  0.3859247500000000,  0.2552478900000000,  0.2398061800000000 ]
  mass: 15.999400
- symbol: O  # 184
  coordinates: [  0.7384755300000000,  0.1153425000000000,  0.6220178400000000 ]
  mass: 15.999400
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
- 117
- 118
- 119
- 120
- 121
- 122
- 123
- 124
- 125
- 126
- 127
- 128
- 129
- 130
- 131
- 132
- 133
- 134
- 135
- 136
- 137
- 138
- 139
- 140
- 141
- 142
- 143
- 144
- 145
- 146
- 147
- 148
- 149
- 150
- 151
- 152
- 153
- 154
- 155
- 156
- 157
- 158
- 159
- 160
- 161
- 162
- 163
- 164
- 165
- 166
- 167
- 168
- 169
- 170
- 171
- 172
- 173
- 174
- 175
- 176
- 177
- 178
- 179
- 180
- 181
- 182
- 183
- 184
Citation¶

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.
License¶

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.