Materials id 3080 / Ca5(Ga3O7)2 / bdt

Phonon band structure

../../_images/mp-3080-band.png

Phonon DOS

../../_images/mp-3080-dos.png

Thermal properties at constant volume

../../_images/mp-3080-tprops.png

POSCAR.yaml

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

lattice:
- [    11.4735797399999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.2516237500000003,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.4411103199999999 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.0000000000000000,  0.7009284200000000,  0.1171856200000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.0000000000000000,  0.2990715800000000,  0.6171856200000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.8750720000000000,  0.3773043800000000,  0.3670389000000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.1249280000000000,  0.6226956200000000,  0.8670388999999999 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.8750720000000000,  0.6226956200000000,  0.8670388999999999 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.1249280000000000,  0.3773043800000000,  0.3670389000000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.0000000000000000,  0.9872967499999999,  0.1401031300000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.0000000000000000,  0.0127032500000000,  0.6401031300000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.1610202400000000,  0.6495565100000000,  0.3365705600000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.8389797600000000,  0.3504434900000000,  0.8365705600000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.1610202400000000,  0.3504434900000000,  0.8365705600000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.8389797600000000,  0.6495565100000000,  0.3365705600000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.0000000000000000,  0.8529862700000000,  0.8779415300000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.0000000000000000,  0.1470137300000000,  0.3779415300000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.6259735100000000,  0.4338159300000000,  0.3794514200000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.3740264900000000,  0.5661840700000000,  0.8794514200000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.6259735100000000,  0.5661840700000000,  0.8794514200000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.3740264900000000,  0.4338159300000000,  0.3794514200000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.2361969100000000,  0.5285163600000000,  0.5945709700000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.7638030900000000,  0.4714836400000000,  0.0945709700000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.2361969100000000,  0.4714836400000000,  0.0945709700000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7638030900000000,  0.5285163600000000,  0.5945709700000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.7865614399999999,  0.7781380500000000,  0.5860366000000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2134385600000000,  0.2218619500000000,  0.0860366000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.7865614399999999,  0.2218619500000000,  0.0860366000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2134385600000000,  0.7781380500000000,  0.5860366000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0000000000000000,  0.6099108600000001,  0.5754614900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0000000000000000,  0.3900891400000000,  0.0754614900000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5000000000000000,  0.2009284200000000,  0.1171856200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5000000000000000,  0.7990715800000000,  0.6171856200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.3750720000000000,  0.8773043800000000,  0.3670389000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6249280000000000,  0.1226956200000000,  0.8670388999999999 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.3750720000000000,  0.1226956200000000,  0.8670388999999999 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6249280000000000,  0.8773043800000000,  0.3670389000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5000000000000000,  0.4872967500000000,  0.1401031300000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5000000000000000,  0.5127032500000001,  0.6401031300000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6610202400000000,  0.1495565100000000,  0.3365705600000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3389797600000000,  0.8504434900000000,  0.8365705600000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6610202400000000,  0.8504434900000000,  0.8365705600000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3389797600000000,  0.1495565100000000,  0.3365705600000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.5000000000000000,  0.3529862700000000,  0.8779415300000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.5000000000000000,  0.6470137300000000,  0.3779415300000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1259735100000000,  0.9338159300000000,  0.3794514200000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.8740264900000000,  0.0661840700000000,  0.8794514200000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.1259735100000000,  0.0661840700000000,  0.8794514200000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8740264900000000,  0.9338159300000000,  0.3794514200000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.7361969100000000,  0.0285163600000000,  0.5945709700000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.2638030900000000,  0.9714836400000000,  0.0945709700000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.7361969100000000,  0.9714836400000000,  0.0945709700000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.2638030900000000,  0.0285163600000000,  0.5945709700000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.2865614400000000,  0.2781380500000000,  0.5860366000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.7134385600000001,  0.7218619500000000,  0.0860366000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.2865614400000000,  0.7218619500000000,  0.0860366000000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.7134385600000001,  0.2781380500000000,  0.5860366000000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.5000000000000000,  0.1099108600000000,  0.5754614900000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.5000000000000000,  0.8900891399999999,  0.0754614900000000 ]
  mass: 15.999400
- symbol: Ca # 57
  coordinates: [  0.6587166100000000,  0.5992212800000000,  0.2497014600000000 ]
  mass: 40.078000
- symbol: Ca # 58
  coordinates: [  0.3412833900000000,  0.4007787200000000,  0.7497014600000000 ]
  mass: 40.078000
- symbol: Ca # 59
  coordinates: [  0.6587166100000000,  0.4007787200000000,  0.7497014600000000 ]
  mass: 40.078000
- symbol: Ca # 60
  coordinates: [  0.3412833900000000,  0.5992212800000000,  0.2497014600000000 ]
  mass: 40.078000
- symbol: Ca # 61
  coordinates: [  0.8573767000000000,  0.8155954399999999,  0.2018143800000000 ]
  mass: 40.078000
- symbol: Ca # 62
  coordinates: [  0.1426233000000000,  0.1844045600000000,  0.7018143800000000 ]
  mass: 40.078000
- symbol: Ca # 63
  coordinates: [  0.8573767000000000,  0.1844045600000000,  0.7018143800000000 ]
  mass: 40.078000
- symbol: Ca # 64
  coordinates: [  0.1426233000000000,  0.8155954399999999,  0.2018143800000000 ]
  mass: 40.078000
- symbol: Ca # 65
  coordinates: [  0.0000000000000000,  0.5277801500000000,  0.2480911500000000 ]
  mass: 40.078000
- symbol: Ca # 66
  coordinates: [  0.0000000000000000,  0.4722198500000000,  0.7480911500000000 ]
  mass: 40.078000
- symbol: Ca # 67
  coordinates: [  0.1587166100000000,  0.0992212800000000,  0.2497014600000000 ]
  mass: 40.078000
- symbol: Ca # 68
  coordinates: [  0.8412833900000000,  0.9007787200000000,  0.7497014600000000 ]
  mass: 40.078000
- symbol: Ca # 69
  coordinates: [  0.1587166100000000,  0.9007787200000000,  0.7497014600000000 ]
  mass: 40.078000
- symbol: Ca # 70
  coordinates: [  0.8412833900000000,  0.0992212800000000,  0.2497014600000000 ]
  mass: 40.078000
- symbol: Ca # 71
  coordinates: [  0.3573767000000000,  0.3155954400000000,  0.2018143800000000 ]
  mass: 40.078000
- symbol: Ca # 72
  coordinates: [  0.6426233000000000,  0.6844045600000001,  0.7018143800000000 ]
  mass: 40.078000
- symbol: Ca # 73
  coordinates: [  0.3573767000000000,  0.6844045600000001,  0.7018143800000000 ]
  mass: 40.078000
- symbol: Ca # 74
  coordinates: [  0.6426233000000000,  0.3155954400000000,  0.2018143800000000 ]
  mass: 40.078000
- symbol: Ca # 75
  coordinates: [  0.5000000000000000,  0.0277801500000000,  0.2480911500000000 ]
  mass: 40.078000
- symbol: Ca # 76
  coordinates: [  0.5000000000000000,  0.9722198500000000,  0.7480911500000000 ]
  mass: 40.078000
- symbol: Ga # 77
  coordinates: [  0.1436722900000000,  0.3551073500000000,  0.0100106600000000 ]
  mass: 69.723000
- symbol: Ga # 78
  coordinates: [  0.8563277100000000,  0.6448926500000000,  0.5100106599999999 ]
  mass: 69.723000
- symbol: Ga # 79
  coordinates: [  0.8563277100000000,  0.3551073500000000,  0.0100106600000000 ]
  mass: 69.723000
- symbol: Ga # 80
  coordinates: [  0.1436722900000000,  0.6448926500000000,  0.5100106599999999 ]
  mass: 69.723000
- symbol: Ga # 81
  coordinates: [  0.0000000000000000,  0.3008169200000000,  0.4426614500000000 ]
  mass: 69.723000
- symbol: Ga # 82
  coordinates: [  0.0000000000000000,  0.6991830800000000,  0.9426614500000000 ]
  mass: 69.723000
- symbol: Ga # 83
  coordinates: [  0.0000000000000000,  0.0008168300000000,  0.4676651200000000 ]
  mass: 69.723000
- symbol: Ga # 84
  coordinates: [  0.0000000000000000,  0.9991831700000000,  0.9676651200000000 ]
  mass: 69.723000
- symbol: Ga # 85
  coordinates: [  0.2441182200000000,  0.4031859900000000,  0.4785502900000000 ]
  mass: 69.723000
- symbol: Ga # 86
  coordinates: [  0.7558817799999999,  0.5968140100000000,  0.9785502900000000 ]
  mass: 69.723000
- symbol: Ga # 87
  coordinates: [  0.2441182200000000,  0.5968140100000000,  0.9785502900000000 ]
  mass: 69.723000
- symbol: Ga # 88
  coordinates: [  0.7558817799999999,  0.4031859900000000,  0.4785502900000000 ]
  mass: 69.723000
- symbol: Ga # 89
  coordinates: [  0.6436722900000000,  0.8551073500000000,  0.0100106600000000 ]
  mass: 69.723000
- symbol: Ga # 90
  coordinates: [  0.3563277100000000,  0.1448926500000000,  0.5100106599999999 ]
  mass: 69.723000
- symbol: Ga # 91
  coordinates: [  0.3563277100000000,  0.8551073500000000,  0.0100106600000000 ]
  mass: 69.723000
- symbol: Ga # 92
  coordinates: [  0.6436722900000000,  0.1448926500000000,  0.5100106599999999 ]
  mass: 69.723000
- symbol: Ga # 93
  coordinates: [  0.5000000000000000,  0.8008169200000000,  0.4426614500000000 ]
  mass: 69.723000
- symbol: Ga # 94
  coordinates: [  0.5000000000000000,  0.1991830800000000,  0.9426614500000000 ]
  mass: 69.723000
- symbol: Ga # 95
  coordinates: [  0.5000000000000000,  0.5008168300000000,  0.4676651200000000 ]
  mass: 69.723000
- symbol: Ga # 96
  coordinates: [  0.5000000000000000,  0.4991831700000000,  0.9676651200000000 ]
  mass: 69.723000
- symbol: Ga # 97
  coordinates: [  0.7441182200000001,  0.9031859900000000,  0.4785502900000000 ]
  mass: 69.723000
- symbol: Ga # 98
  coordinates: [  0.2558817800000000,  0.0968140100000000,  0.9785502900000000 ]
  mass: 69.723000
- symbol: Ga # 99
  coordinates: [  0.7441182200000001,  0.0968140100000000,  0.9785502900000000 ]
  mass: 69.723000
- symbol: Ga # 100
  coordinates: [  0.2558817800000000,  0.9031859900000000,  0.4785502900000000 ]
  mass: 69.723000
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

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