Materials id 530722 / MgAl2O4 / C2/m (12)

Phonon band structure

../../_images/mp-530722-band.png

Phonon DOS

../../_images/mp-530722-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-530722-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [     9.9321296799999992,     0.0000000000000000,     0.0032076300000000 ] # a
- [     0.0000000000000000,     5.7239610000000001,     0.0000000000000000 ] # b
- [    -3.2780768999999998,     0.0000000000000000,    32.7862454899999989 ] # c
points:
- symbol: Al # 1
  coordinates: [  0.9775319800000000,  0.5000000000000000,  0.9446973400000001 ]
  mass: 26.981539
- symbol: Al # 2
  coordinates: [  0.1416439100000000,  0.0000000000000000,  0.9269127000000000 ]
  mass: 26.981539
- symbol: Al # 3
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 4
  coordinates: [  0.9639897200000000,  0.7518982300000000,  0.1435229700000000 ]
  mass: 26.981539
- symbol: Al # 5
  coordinates: [  0.8583560900000000,  0.0000000000000000,  0.0730873000000000 ]
  mass: 26.981539
- symbol: Al # 6
  coordinates: [  0.7162984300000000,  0.0000000000000000,  0.1433287000000000 ]
  mass: 26.981539
- symbol: Al # 7
  coordinates: [  0.6788085900000000,  0.7499238600000000,  0.2857341200000000 ]
  mass: 26.981539
- symbol: Al # 8
  coordinates: [  0.9639897200000000,  0.2481017700000000,  0.1435229700000000 ]
  mass: 26.981539
- symbol: Al # 9
  coordinates: [  0.0224680200000000,  0.5000000000000000,  0.0553026600000000 ]
  mass: 26.981539
- symbol: Al # 10
  coordinates: [  0.0719137700000000,  0.5000000000000000,  0.2144592800000000 ]
  mass: 26.981539
- symbol: Al # 11
  coordinates: [  0.9287662400000000,  0.5000000000000000,  0.2857178100000000 ]
  mass: 26.981539
- symbol: Al # 12
  coordinates: [  0.7858698700000000,  0.5000000000000000,  0.3571550800000000 ]
  mass: 26.981539
- symbol: Al # 13
  coordinates: [  0.6788085900000000,  0.2500761400000000,  0.2857341200000000 ]
  mass: 26.981539
- symbol: Al # 14
  coordinates: [  0.6429375800000000,  0.5000000000000000,  0.4285828900000000 ]
  mass: 26.981539
- symbol: Al # 15
  coordinates: [  0.1070809800000000,  0.7499838599999999,  0.5714157399999999 ]
  mass: 26.981539
- symbol: Al # 16
  coordinates: [  0.1070809800000000,  0.2500161400000000,  0.5714157399999999 ]
  mass: 26.981539
- symbol: Al # 17
  coordinates: [  0.8929190200000000,  0.7499838599999999,  0.4285842600000000 ]
  mass: 26.981539
- symbol: Al # 18
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 19
  coordinates: [  0.8570624200000000,  0.0000000000000000,  0.5714171100000000 ]
  mass: 26.981539
- symbol: Al # 20
  coordinates: [  0.8929190200000000,  0.2500161400000000,  0.4285842600000000 ]
  mass: 26.981539
- symbol: Al # 21
  coordinates: [  0.8211914100000000,  0.7500761400000000,  0.7142658800000000 ]
  mass: 26.981539
- symbol: Al # 22
  coordinates: [  0.7141301300000000,  0.0000000000000000,  0.6428449200000000 ]
  mass: 26.981539
- symbol: Al # 23
  coordinates: [  0.0360102800000000,  0.2481017700000000,  0.8564770300000000 ]
  mass: 26.981539
- symbol: Al # 24
  coordinates: [  0.0712337600000000,  0.5000000000000000,  0.7142821900000000 ]
  mass: 26.981539
- symbol: Al # 25
  coordinates: [  0.9280862300000000,  0.5000000000000000,  0.7855407200000000 ]
  mass: 26.981539
- symbol: Al # 26
  coordinates: [  0.8211914100000000,  0.2499238600000000,  0.7142658800000000 ]
  mass: 26.981539
- symbol: Al # 27
  coordinates: [  0.7837015700000000,  0.5000000000000000,  0.8566713000000000 ]
  mass: 26.981539
- symbol: Al # 28
  coordinates: [  0.0360102800000000,  0.7518982300000000,  0.8564770300000000 ]
  mass: 26.981539
- symbol: Al # 29
  coordinates: [  0.4775319800000000,  0.0000000000000000,  0.9446973400000001 ]
  mass: 26.981539
- symbol: Al # 30
  coordinates: [  0.6416439100000000,  0.5000000000000000,  0.9269127000000000 ]
  mass: 26.981539
- symbol: Al # 31
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 32
  coordinates: [  0.4639897200000000,  0.2518982300000000,  0.1435229700000000 ]
  mass: 26.981539
- symbol: Al # 33
  coordinates: [  0.3583560900000000,  0.5000000000000000,  0.0730873000000000 ]
  mass: 26.981539
- symbol: Al # 34
  coordinates: [  0.2162984300000000,  0.5000000000000000,  0.1433287000000000 ]
  mass: 26.981539
- symbol: Al # 35
  coordinates: [  0.1788085900000000,  0.2499238600000000,  0.2857341200000000 ]
  mass: 26.981539
- symbol: Al # 36
  coordinates: [  0.4639897200000000,  0.7481017700000000,  0.1435229700000000 ]
  mass: 26.981539
- symbol: Al # 37
  coordinates: [  0.5224680200000000,  0.0000000000000000,  0.0553026600000000 ]
  mass: 26.981539
- symbol: Al # 38
  coordinates: [  0.5719137700000000,  0.0000000000000000,  0.2144592800000000 ]
  mass: 26.981539
- symbol: Al # 39
  coordinates: [  0.4287662400000000,  0.0000000000000000,  0.2857178100000000 ]
  mass: 26.981539
- symbol: Al # 40
  coordinates: [  0.2858698700000000,  0.0000000000000000,  0.3571550800000000 ]
  mass: 26.981539
- symbol: Al # 41
  coordinates: [  0.1788085900000000,  0.7500761400000000,  0.2857341200000000 ]
  mass: 26.981539
- symbol: Al # 42
  coordinates: [  0.1429375800000000,  0.0000000000000000,  0.4285828900000000 ]
  mass: 26.981539
- symbol: Al # 43
  coordinates: [  0.6070809800000000,  0.2499838600000000,  0.5714157399999999 ]
  mass: 26.981539
- symbol: Al # 44
  coordinates: [  0.6070809800000000,  0.7500161400000001,  0.5714157399999999 ]
  mass: 26.981539
- symbol: Al # 45
  coordinates: [  0.3929190200000000,  0.2499838600000000,  0.4285842600000000 ]
  mass: 26.981539
- symbol: Al # 46
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 47
  coordinates: [  0.3570624200000000,  0.5000000000000000,  0.5714171100000000 ]
  mass: 26.981539
- symbol: Al # 48
  coordinates: [  0.3929190200000000,  0.7500161400000001,  0.4285842600000000 ]
  mass: 26.981539
- symbol: Al # 49
  coordinates: [  0.3211914100000000,  0.2500761400000000,  0.7142658800000000 ]
  mass: 26.981539
- symbol: Al # 50
  coordinates: [  0.2141301300000000,  0.5000000000000000,  0.6428449200000000 ]
  mass: 26.981539
- symbol: Al # 51
  coordinates: [  0.5360102800000000,  0.7481017700000000,  0.8564770300000000 ]
  mass: 26.981539
- symbol: Al # 52
  coordinates: [  0.5712337600000000,  0.0000000000000000,  0.7142821900000000 ]
  mass: 26.981539
- symbol: Al # 53
  coordinates: [  0.4280862300000000,  0.0000000000000000,  0.7855407200000000 ]
  mass: 26.981539
- symbol: Al # 54
  coordinates: [  0.3211914100000000,  0.7499238600000000,  0.7142658800000000 ]
  mass: 26.981539
- symbol: Al # 55
  coordinates: [  0.2837015700000000,  0.0000000000000000,  0.8566713000000000 ]
  mass: 26.981539
- symbol: Al # 56
  coordinates: [  0.5360102800000000,  0.2518982300000000,  0.8564770300000000 ]
  mass: 26.981539
- symbol: Mg # 57
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.0000000000000000 ]
  mass: 24.305000
- symbol: Mg # 58
  coordinates: [  0.6943838100000000,  0.5000000000000000,  0.0873491800000000 ]
  mass: 24.305000
- symbol: Mg # 59
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.0000000000000000 ]
  mass: 24.305000
- symbol: Mg # 60
  coordinates: [  0.9110826600000000,  0.0000000000000000,  0.2328577200000000 ]
  mass: 24.305000
- symbol: Mg # 61
  coordinates: [  0.1250278600000000,  0.5000000000000000,  0.3749916500000000 ]
  mass: 24.305000
- symbol: Mg # 62
  coordinates: [  0.7322689400000000,  0.5000000000000000,  0.1957790000000000 ]
  mass: 24.305000
- symbol: Mg # 63
  coordinates: [  0.8391731700000000,  0.5000000000000000,  0.5178217100000000 ]
  mass: 24.305000
- symbol: Mg # 64
  coordinates: [  0.9466998300000000,  0.0000000000000000,  0.3393680900000000 ]
  mass: 24.305000
- symbol: Mg # 65
  coordinates: [  0.0533001700000000,  0.0000000000000000,  0.6606319100000000 ]
  mass: 24.305000
- symbol: Mg # 66
  coordinates: [  0.6608268300000000,  0.0000000000000000,  0.4821782900000000 ]
  mass: 24.305000
- symbol: Mg # 67
  coordinates: [  0.7677310600000000,  0.0000000000000000,  0.8042210000000000 ]
  mass: 24.305000
- symbol: Mg # 68
  coordinates: [  0.8749721400000000,  0.5000000000000000,  0.6250083500000000 ]
  mass: 24.305000
- symbol: Mg # 69
  coordinates: [  0.0889173400000000,  0.0000000000000000,  0.7671422800000000 ]
  mass: 24.305000
- symbol: Mg # 70
  coordinates: [  0.8056161900000000,  0.0000000000000000,  0.9126508200000000 ]
  mass: 24.305000
- symbol: Mg # 71
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.0000000000000000 ]
  mass: 24.305000
- symbol: Mg # 72
  coordinates: [  0.1943838100000000,  0.0000000000000000,  0.0873491800000000 ]
  mass: 24.305000
- symbol: Mg # 73
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.0000000000000000 ]
  mass: 24.305000
- symbol: Mg # 74
  coordinates: [  0.4110826600000000,  0.5000000000000000,  0.2328577200000000 ]
  mass: 24.305000
- symbol: Mg # 75
  coordinates: [  0.6250278600000000,  0.0000000000000000,  0.3749916500000000 ]
  mass: 24.305000
- symbol: Mg # 76
  coordinates: [  0.2322689400000000,  0.0000000000000000,  0.1957790000000000 ]
  mass: 24.305000
- symbol: Mg # 77
  coordinates: [  0.3391731700000000,  0.0000000000000000,  0.5178217100000000 ]
  mass: 24.305000
- symbol: Mg # 78
  coordinates: [  0.4466998300000000,  0.5000000000000000,  0.3393680900000000 ]
  mass: 24.305000
- symbol: Mg # 79
  coordinates: [  0.5533001700000000,  0.5000000000000000,  0.6606319100000000 ]
  mass: 24.305000
- symbol: Mg # 80
  coordinates: [  0.1608268300000000,  0.5000000000000000,  0.4821782900000000 ]
  mass: 24.305000
- symbol: Mg # 81
  coordinates: [  0.2677310600000000,  0.5000000000000000,  0.8042210000000000 ]
  mass: 24.305000
- symbol: Mg # 82
  coordinates: [  0.3749721400000000,  0.0000000000000000,  0.6250083500000000 ]
  mass: 24.305000
- symbol: Mg # 83
  coordinates: [  0.5889173400000000,  0.5000000000000000,  0.7671422800000000 ]
  mass: 24.305000
- symbol: Mg # 84
  coordinates: [  0.3056161900000000,  0.5000000000000000,  0.9126508200000000 ]
  mass: 24.305000
- symbol: O  # 85
  coordinates: [  0.8100867600000000,  0.5000000000000000,  0.9593839300000000 ]
  mass: 15.999400
- symbol: O  # 86
  coordinates: [  0.6644586200000000,  0.5000000000000000,  0.0288210500000000 ]
  mass: 15.999400
- symbol: O  # 87
  coordinates: [  0.0679202700000000,  0.7640661399999999,  0.9613225800000000 ]
  mass: 15.999400
- symbol: O  # 88
  coordinates: [  0.0679202700000000,  0.2359338600000000,  0.9613225800000000 ]
  mass: 15.999400
- symbol: O  # 89
  coordinates: [  0.9320797300000000,  0.7640661399999999,  0.0386774200000000 ]
  mass: 15.999400
- symbol: O  # 90
  coordinates: [  0.0197777500000000,  0.0000000000000000,  0.1109684800000000 ]
  mass: 15.999400
- symbol: O  # 91
  coordinates: [  0.8355413800000000,  0.0000000000000000,  0.9711789500000000 ]
  mass: 15.999400
- symbol: O  # 92
  coordinates: [  0.9320797300000000,  0.2359338600000000,  0.0386774200000000 ]
  mass: 15.999400
- symbol: O  # 93
  coordinates: [  0.8909944200000000,  0.0000000000000000,  0.1738916800000000 ]
  mass: 15.999400
- symbol: O  # 94
  coordinates: [  0.7964282499999999,  0.7741289000000000,  0.1106882600000000 ]
  mass: 15.999400
- symbol: O  # 95
  coordinates: [  0.6899132400000000,  0.0000000000000000,  0.0406160700000000 ]
  mass: 15.999400
- symbol: O  # 96
  coordinates: [  0.7964282499999999,  0.2258711000000000,  0.1106882600000000 ]
  mass: 15.999400
- symbol: O  # 97
  coordinates: [  0.1327401900000000,  0.2789877100000000,  0.1764928200000000 ]
  mass: 15.999400
- symbol: O  # 98
  coordinates: [  0.7325747900000000,  0.0000000000000000,  0.2520781500000000 ]
  mass: 15.999400
- symbol: O  # 99
  coordinates: [  0.1327401900000000,  0.7210122900000000,  0.1764928200000000 ]
  mass: 15.999400
- symbol: O  # 100
  coordinates: [  0.0372344600000000,  0.5000000000000000,  0.1109316400000000 ]
  mass: 15.999400
- symbol: O  # 101
  coordinates: [  0.0102406500000000,  0.2772315500000000,  0.2521173400000000 ]
  mass: 15.999400
- symbol: O  # 102
  coordinates: [  0.1052670100000000,  0.5000000000000000,  0.3156899600000000 ]
  mass: 15.999400
- symbol: O  # 103
  coordinates: [  0.0102406500000000,  0.7227684500000000,  0.2521173400000000 ]
  mass: 15.999400
- symbol: O  # 104
  coordinates: [  0.9120730700000000,  0.5000000000000000,  0.1766961600000000 ]
  mass: 15.999400
- symbol: O  # 105
  coordinates: [  0.8475217300000000,  0.2770475900000000,  0.3194564000000000 ]
  mass: 15.999400
- symbol: O  # 106
  coordinates: [  0.9468296400000000,  0.5000000000000000,  0.3947775300000000 ]
  mass: 15.999400
- symbol: O  # 107
  coordinates: [  0.8475217300000000,  0.7229524100000000,  0.3194564000000000 ]
  mass: 15.999400
- symbol: O  # 108
  coordinates: [  0.7522469800000000,  0.5000000000000000,  0.2555768200000000 ]
  mass: 15.999400
- symbol: O  # 109
  coordinates: [  0.8193824100000000,  0.5000000000000000,  0.4584606200000000 ]
  mass: 15.999400
- symbol: O  # 110
  coordinates: [  0.7241887500000000,  0.2770166800000000,  0.3948305400000000 ]
  mass: 15.999400
- symbol: O  # 111
  coordinates: [  0.1249045300000000,  0.0000000000000000,  0.3195197600000000 ]
  mass: 15.999400
- symbol: O  # 112
  coordinates: [  0.7241887500000000,  0.7229833200000000,  0.3948305400000000 ]
  mass: 15.999400
- symbol: O  # 113
  coordinates: [  0.0616748400000000,  0.7769908700000000,  0.4623325300000000 ]
  mass: 15.999400
- symbol: O  # 114
  coordinates: [  0.6609922400000000,  0.5000000000000000,  0.5376122000000000 ]
  mass: 15.999400
- symbol: O  # 115
  coordinates: [  0.0335310000000000,  0.0000000000000000,  0.6012869000000000 ]
  mass: 15.999400
- symbol: O  # 116
  coordinates: [  0.0616748400000000,  0.2230091300000000,  0.4623325300000000 ]
  mass: 15.999400
- symbol: O  # 117
  coordinates: [  0.9664690000000000,  0.0000000000000000,  0.3987131000000000 ]
  mass: 15.999400
- symbol: O  # 118
  coordinates: [  0.9383251600000000,  0.7769908700000000,  0.5376674700000000 ]
  mass: 15.999400
- symbol: O  # 119
  coordinates: [  0.8390077600000000,  0.0000000000000000,  0.4623878000000000 ]
  mass: 15.999400
- symbol: O  # 120
  coordinates: [  0.9383251600000000,  0.2230091300000000,  0.5376674700000000 ]
  mass: 15.999400
- symbol: O  # 121
  coordinates: [  0.7758112500000000,  0.7770166800000000,  0.6051694600000000 ]
  mass: 15.999400
- symbol: O  # 122
  coordinates: [  0.8750954700000000,  0.0000000000000000,  0.6804802400000000 ]
  mass: 15.999400
- symbol: O  # 123
  coordinates: [  0.7758112500000000,  0.2229833200000000,  0.6051694600000000 ]
  mass: 15.999400
- symbol: O  # 124
  coordinates: [  0.7477530200000000,  0.0000000000000000,  0.7444231800000000 ]
  mass: 15.999400
- symbol: O  # 125
  coordinates: [  0.6806175900000000,  0.0000000000000000,  0.5415393800000000 ]
  mass: 15.999400
- symbol: O  # 126
  coordinates: [  0.6524782700000000,  0.7770475900000000,  0.6805436000000000 ]
  mass: 15.999400
- symbol: O  # 127
  coordinates: [  0.0531703600000000,  0.5000000000000000,  0.6052224700000000 ]
  mass: 15.999400
- symbol: O  # 128
  coordinates: [  0.6524782700000000,  0.2229524100000000,  0.6805436000000000 ]
  mass: 15.999400
- symbol: O  # 129
  coordinates: [  0.9897593500000000,  0.2772315500000000,  0.7478826600000000 ]
  mass: 15.999400
- symbol: O  # 130
  coordinates: [  0.0879269300000000,  0.5000000000000000,  0.8233038400000000 ]
  mass: 15.999400
- symbol: O  # 131
  coordinates: [  0.9897593500000000,  0.7227684500000000,  0.7478826600000000 ]
  mass: 15.999400
- symbol: O  # 132
  coordinates: [  0.8947329900000000,  0.5000000000000000,  0.6843100400000000 ]
  mass: 15.999400
- symbol: O  # 133
  coordinates: [  0.9627655400000000,  0.5000000000000000,  0.8890683600000000 ]
  mass: 15.999400
- symbol: O  # 134
  coordinates: [  0.8672598100000000,  0.2789877100000000,  0.8235071800000000 ]
  mass: 15.999400
- symbol: O  # 135
  coordinates: [  0.8672598100000000,  0.7210122900000000,  0.8235071800000000 ]
  mass: 15.999400
- symbol: O  # 136
  coordinates: [  0.7674252100000000,  0.5000000000000000,  0.7479218500000000 ]
  mass: 15.999400
- symbol: O  # 137
  coordinates: [  0.7035717500000001,  0.2741289000000000,  0.8893117400000000 ]
  mass: 15.999400
- symbol: O  # 138
  coordinates: [  0.1090055800000000,  0.0000000000000000,  0.8261083200000000 ]
  mass: 15.999400
- symbol: O  # 139
  coordinates: [  0.7035717500000001,  0.7258711000000000,  0.8893117400000000 ]
  mass: 15.999400
- symbol: O  # 140
  coordinates: [  0.9802222500000000,  0.0000000000000000,  0.8890315200000000 ]
  mass: 15.999400
- symbol: O  # 141
  coordinates: [  0.3100867600000000,  0.0000000000000000,  0.9593839300000000 ]
  mass: 15.999400
- symbol: O  # 142
  coordinates: [  0.1644586200000000,  0.0000000000000000,  0.0288210500000000 ]
  mass: 15.999400
- symbol: O  # 143
  coordinates: [  0.5679202700000000,  0.2640661400000000,  0.9613225800000000 ]
  mass: 15.999400
- symbol: O  # 144
  coordinates: [  0.5679202700000000,  0.7359338600000001,  0.9613225800000000 ]
  mass: 15.999400
- symbol: O  # 145
  coordinates: [  0.4320797300000000,  0.2640661400000000,  0.0386774200000000 ]
  mass: 15.999400
- symbol: O  # 146
  coordinates: [  0.5197777500000000,  0.5000000000000000,  0.1109684800000000 ]
  mass: 15.999400
- symbol: O  # 147
  coordinates: [  0.3355413800000000,  0.5000000000000000,  0.9711789500000000 ]
  mass: 15.999400
- symbol: O  # 148
  coordinates: [  0.4320797300000000,  0.7359338600000001,  0.0386774200000000 ]
  mass: 15.999400
- symbol: O  # 149
  coordinates: [  0.3909944200000000,  0.5000000000000000,  0.1738916800000000 ]
  mass: 15.999400
- symbol: O  # 150
  coordinates: [  0.2964282500000000,  0.2741289000000000,  0.1106882600000000 ]
  mass: 15.999400
- symbol: O  # 151
  coordinates: [  0.1899132400000000,  0.5000000000000000,  0.0406160700000000 ]
  mass: 15.999400
- symbol: O  # 152
  coordinates: [  0.2964282500000000,  0.7258711000000000,  0.1106882600000000 ]
  mass: 15.999400
- symbol: O  # 153
  coordinates: [  0.6327401900000000,  0.7789877100000000,  0.1764928200000000 ]
  mass: 15.999400
- symbol: O  # 154
  coordinates: [  0.2325747900000000,  0.5000000000000000,  0.2520781500000000 ]
  mass: 15.999400
- symbol: O  # 155
  coordinates: [  0.6327401900000000,  0.2210122900000000,  0.1764928200000000 ]
  mass: 15.999400
- symbol: O  # 156
  coordinates: [  0.5372344600000000,  0.0000000000000000,  0.1109316400000000 ]
  mass: 15.999400
- symbol: O  # 157
  coordinates: [  0.5102406500000000,  0.7772315500000000,  0.2521173400000000 ]
  mass: 15.999400
- symbol: O  # 158
  coordinates: [  0.6052670100000000,  0.0000000000000000,  0.3156899600000000 ]
  mass: 15.999400
- symbol: O  # 159
  coordinates: [  0.5102406500000000,  0.2227684500000000,  0.2521173400000000 ]
  mass: 15.999400
- symbol: O  # 160
  coordinates: [  0.4120730700000000,  0.0000000000000000,  0.1766961600000000 ]
  mass: 15.999400
- symbol: O  # 161
  coordinates: [  0.3475217300000000,  0.7770475900000000,  0.3194564000000000 ]
  mass: 15.999400
- symbol: O  # 162
  coordinates: [  0.4468296400000000,  0.0000000000000000,  0.3947775300000000 ]
  mass: 15.999400
- symbol: O  # 163
  coordinates: [  0.3475217300000000,  0.2229524100000000,  0.3194564000000000 ]
  mass: 15.999400
- symbol: O  # 164
  coordinates: [  0.2522469800000000,  0.0000000000000000,  0.2555768200000000 ]
  mass: 15.999400
- symbol: O  # 165
  coordinates: [  0.3193824100000000,  0.0000000000000000,  0.4584606200000000 ]
  mass: 15.999400
- symbol: O  # 166
  coordinates: [  0.2241887500000000,  0.7770166800000000,  0.3948305400000000 ]
  mass: 15.999400
- symbol: O  # 167
  coordinates: [  0.6249045300000000,  0.5000000000000000,  0.3195197600000000 ]
  mass: 15.999400
- symbol: O  # 168
  coordinates: [  0.2241887500000000,  0.2229833200000000,  0.3948305400000000 ]
  mass: 15.999400
- symbol: O  # 169
  coordinates: [  0.5616748400000000,  0.2769908700000000,  0.4623325300000000 ]
  mass: 15.999400
- symbol: O  # 170
  coordinates: [  0.1609922400000000,  0.0000000000000000,  0.5376122000000000 ]
  mass: 15.999400
- symbol: O  # 171
  coordinates: [  0.5335310000000000,  0.5000000000000000,  0.6012869000000000 ]
  mass: 15.999400
- symbol: O  # 172
  coordinates: [  0.5616748400000000,  0.7230091300000000,  0.4623325300000000 ]
  mass: 15.999400
- symbol: O  # 173
  coordinates: [  0.4664690000000000,  0.5000000000000000,  0.3987131000000000 ]
  mass: 15.999400
- symbol: O  # 174
  coordinates: [  0.4383251600000000,  0.2769908700000000,  0.5376674700000000 ]
  mass: 15.999400
- symbol: O  # 175
  coordinates: [  0.3390077600000000,  0.5000000000000000,  0.4623878000000000 ]
  mass: 15.999400
- symbol: O  # 176
  coordinates: [  0.4383251600000000,  0.7230091300000000,  0.5376674700000000 ]
  mass: 15.999400
- symbol: O  # 177
  coordinates: [  0.2758112500000000,  0.2770166800000000,  0.6051694600000000 ]
  mass: 15.999400
- symbol: O  # 178
  coordinates: [  0.3750954700000000,  0.5000000000000000,  0.6804802400000000 ]
  mass: 15.999400
- symbol: O  # 179
  coordinates: [  0.2758112500000000,  0.7229833200000000,  0.6051694600000000 ]
  mass: 15.999400
- symbol: O  # 180
  coordinates: [  0.2477530200000000,  0.5000000000000000,  0.7444231800000000 ]
  mass: 15.999400
- symbol: O  # 181
  coordinates: [  0.1806175900000000,  0.5000000000000000,  0.5415393800000000 ]
  mass: 15.999400
- symbol: O  # 182
  coordinates: [  0.1524782700000000,  0.2770475900000000,  0.6805436000000000 ]
  mass: 15.999400
- symbol: O  # 183
  coordinates: [  0.5531703600000000,  0.0000000000000000,  0.6052224700000000 ]
  mass: 15.999400
- symbol: O  # 184
  coordinates: [  0.1524782700000000,  0.7229524100000000,  0.6805436000000000 ]
  mass: 15.999400
- symbol: O  # 185
  coordinates: [  0.4897593500000000,  0.7772315500000000,  0.7478826600000000 ]
  mass: 15.999400
- symbol: O  # 186
  coordinates: [  0.5879269300000000,  0.0000000000000000,  0.8233038400000000 ]
  mass: 15.999400
- symbol: O  # 187
  coordinates: [  0.4897593500000000,  0.2227684500000000,  0.7478826600000000 ]
  mass: 15.999400
- symbol: O  # 188
  coordinates: [  0.3947329900000000,  0.0000000000000000,  0.6843100400000000 ]
  mass: 15.999400
- symbol: O  # 189
  coordinates: [  0.4627655400000000,  0.0000000000000000,  0.8890683600000000 ]
  mass: 15.999400
- symbol: O  # 190
  coordinates: [  0.3672598100000000,  0.7789877100000000,  0.8235071800000000 ]
  mass: 15.999400
- symbol: O  # 191
  coordinates: [  0.3672598100000000,  0.2210122900000000,  0.8235071800000000 ]
  mass: 15.999400
- symbol: O  # 192
  coordinates: [  0.2674252100000000,  0.0000000000000000,  0.7479218500000000 ]
  mass: 15.999400
- symbol: O  # 193
  coordinates: [  0.2035717500000000,  0.7741289000000000,  0.8893117400000000 ]
  mass: 15.999400
- symbol: O  # 194
  coordinates: [  0.6090055800000000,  0.5000000000000000,  0.8261083200000000 ]
  mass: 15.999400
- symbol: O  # 195
  coordinates: [  0.2035717500000000,  0.2258711000000000,  0.8893117400000000 ]
  mass: 15.999400
- symbol: O  # 196
  coordinates: [  0.4802222500000000,  0.5000000000000000,  0.8890315200000000 ]
  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
- 185
- 186
- 187
- 188
- 189
- 190
- 191
- 192
- 193
- 194
- 195
- 196

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.

license