Materials id 530303 / Mg(GaO2)2 / Cm (8)

Phonon band structure

../../_images/mp-530303-band.png

Phonon DOS

../../_images/mp-530303-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-530303-tprops.png

POSCAR.yaml

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

lattice:
- [    10.1516760099999992,     0.0000000000000000,    -0.0033150200000000 ] # a
- [     0.0000000000000000,     5.9132255899999997,     0.0000000000000000 ] # b
- [    -3.3460856200000002,     0.0000000000000000,    19.1517295200000000 ] # c
points:
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  mass: 69.723000
- symbol: Ga # 2
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- symbol: Ga # 3
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- symbol: Ga # 4
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  mass: 69.723000
- symbol: Ga # 5
  coordinates: [  0.4710698900000000,  0.7438138000000000,  0.1562814300000000 ]
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- symbol: Ga # 6
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- symbol: Ga # 7
  coordinates: [  0.2424279000000000,  0.0000000000000000,  0.7465333800000000 ]
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- symbol: Ga # 8
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  mass: 69.723000
- symbol: Ga # 9
  coordinates: [  0.1951404000000000,  0.0000000000000000,  0.5656513399999999 ]
  mass: 69.723000
- symbol: Ga # 10
  coordinates: [  0.7197774700000000,  0.2472170700000000,  0.4082173400000000 ]
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- symbol: Ga # 11
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- symbol: Ga # 12
  coordinates: [  0.9457521900000000,  0.0000000000000000,  0.8149484500000000 ]
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- symbol: Ga # 13
  coordinates: [  0.4690086600000000,  0.2498670300000000,  0.6568436900000000 ]
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- symbol: Ga # 14
  coordinates: [  0.4690086600000000,  0.7501329700000000,  0.6568436900000000 ]
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- symbol: Ga # 15
  coordinates: [  0.7201357200000000,  0.7469192800000000,  0.9052715099999999 ]
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- symbol: Ga # 16
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- symbol: Ga # 17
  coordinates: [  0.1943889900000000,  0.5000000000000000,  0.0611823700000000 ]
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- symbol: Ga # 18
  coordinates: [  0.9437476900000000,  0.5000000000000000,  0.3115748600000000 ]
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- symbol: Ga # 19
  coordinates: [  0.9926122500000000,  0.5000000000000000,  0.5000599700000000 ]
  mass: 69.723000
- symbol: Ga # 20
  coordinates: [  0.8429931400000000,  0.5000000000000000,  0.0276910500000000 ]
  mass: 69.723000
- symbol: Ga # 21
  coordinates: [  0.9710698900000000,  0.2438138000000000,  0.1562814300000000 ]
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- symbol: Ga # 22
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  mass: 69.723000
- symbol: Ga # 23
  coordinates: [  0.7424279000000000,  0.5000000000000000,  0.7465333800000000 ]
  mass: 69.723000
- symbol: Ga # 24
  coordinates: [  0.5927331700000000,  0.5000000000000000,  0.2784926600000000 ]
  mass: 69.723000
- symbol: Ga # 25
  coordinates: [  0.6951404000000000,  0.5000000000000000,  0.5656513399999999 ]
  mass: 69.723000
- symbol: Ga # 26
  coordinates: [  0.2197774700000000,  0.7472170700000000,  0.4082173400000000 ]
  mass: 69.723000
- symbol: Ga # 27
  coordinates: [  0.2197774700000000,  0.2527829300000000,  0.4082173400000000 ]
  mass: 69.723000
- symbol: Ga # 28
  coordinates: [  0.4457521900000000,  0.5000000000000000,  0.8149484500000000 ]
  mass: 69.723000
- symbol: Ga # 29
  coordinates: [  0.9690086600000000,  0.7498670300000000,  0.6568436900000000 ]
  mass: 69.723000
- symbol: Ga # 30
  coordinates: [  0.9690086600000000,  0.2501329700000000,  0.6568436900000000 ]
  mass: 69.723000
- symbol: Ga # 31
  coordinates: [  0.2201357200000000,  0.2469192800000000,  0.9052715099999999 ]
  mass: 69.723000
- symbol: Ga # 32
  coordinates: [  0.2201357200000000,  0.7530807200000000,  0.9052715099999999 ]
  mass: 69.723000
- symbol: Mg # 33
  coordinates: [  0.9944258300000000,  0.0000000000000000,  0.9982929500000000 ]
  mass: 24.305000
- symbol: Mg # 34
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  mass: 24.305000
- symbol: Mg # 35
  coordinates: [  0.2165115600000000,  0.0000000000000000,  0.1562567100000000 ]
  mass: 24.305000
- symbol: Mg # 36
  coordinates: [  0.9678813600000000,  0.0000000000000000,  0.4078254500000000 ]
  mass: 24.305000
- symbol: Mg # 37
  coordinates: [  0.7189886700000000,  0.0000000000000000,  0.6565693000000000 ]
  mass: 24.305000
- symbol: Mg # 38
  coordinates: [  0.8440203800000000,  0.0000000000000000,  0.5320198800000000 ]
  mass: 24.305000
- symbol: Mg # 39
  coordinates: [  0.4677948400000000,  0.0000000000000000,  0.9051495400000000 ]
  mass: 24.305000
- symbol: Mg # 40
  coordinates: [  0.5946184200000000,  0.0000000000000000,  0.7814445900000000 ]
  mass: 24.305000
- symbol: Mg # 41
  coordinates: [  0.4944258300000000,  0.5000000000000000,  0.9982929500000000 ]
  mass: 24.305000
- symbol: Mg # 42
  coordinates: [  0.2449175700000000,  0.5000000000000000,  0.2523023800000000 ]
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- symbol: Mg # 43
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- symbol: Mg # 44
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- symbol: Mg # 45
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- symbol: Mg # 46
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- symbol: Mg # 47
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- symbol: Mg # 48
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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

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