Materials id 558751 / Ca(BiO2)2 / C2/c (15)

Phonon band structure

../../_images/mp-558751-band.png

Phonon DOS

../../_images/mp-558751-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558751-tprops.png

POSCAR.yaml

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

lattice:
- [    16.6569743099999990,     0.0000000000000000,     0.0004925700000000 ] # a
- [     0.0000000000000000,    11.3721210399999997,     0.0000000000000000 ] # b
- [    -7.0373899299999998,     0.0000000000000000,    10.1543132099999998 ] # c
points:
- symbol: Ca # 1
  coordinates: [  0.2090258100000000,  0.7889979800000000,  0.8403920200000000 ]
  mass: 40.078000
- symbol: Ca # 2
  coordinates: [  0.0465766600000000,  0.8998515100000000,  0.9177428600000000 ]
  mass: 40.078000
- symbol: Ca # 3
  coordinates: [  0.7909741900000000,  0.2110020200000000,  0.1596079800000000 ]
  mass: 40.078000
- symbol: Ca # 4
  coordinates: [  0.2090258100000000,  0.2110020200000000,  0.3403920200000000 ]
  mass: 40.078000
- symbol: Ca # 5
  coordinates: [  0.9534233400000000,  0.8998515100000000,  0.5822571400000000 ]
  mass: 40.078000
- symbol: Ca # 6
  coordinates: [  0.9534233400000000,  0.1001484900000000,  0.0822571400000000 ]
  mass: 40.078000
- symbol: Ca # 7
  coordinates: [  0.0465766600000000,  0.1001484900000000,  0.4177428600000000 ]
  mass: 40.078000
- symbol: Ca # 8
  coordinates: [  0.7909741900000000,  0.7889979800000000,  0.6596079800000000 ]
  mass: 40.078000
- symbol: Ca # 9
  coordinates: [  0.7090258100000000,  0.2889979800000000,  0.8403920200000000 ]
  mass: 40.078000
- symbol: Ca # 10
  coordinates: [  0.5465766600000000,  0.3998515100000000,  0.9177428600000000 ]
  mass: 40.078000
- symbol: Ca # 11
  coordinates: [  0.2909741900000000,  0.7110020200000000,  0.1596079800000000 ]
  mass: 40.078000
- symbol: Ca # 12
  coordinates: [  0.7090258100000000,  0.7110020200000000,  0.3403920200000000 ]
  mass: 40.078000
- symbol: Ca # 13
  coordinates: [  0.4534233400000000,  0.3998515100000000,  0.5822571400000000 ]
  mass: 40.078000
- symbol: Ca # 14
  coordinates: [  0.4534233400000000,  0.6001484900000000,  0.0822571400000000 ]
  mass: 40.078000
- symbol: Ca # 15
  coordinates: [  0.5465766600000000,  0.6001484900000000,  0.4177428600000000 ]
  mass: 40.078000
- symbol: Ca # 16
  coordinates: [  0.2909741900000000,  0.2889979800000000,  0.6596079800000000 ]
  mass: 40.078000
- symbol: Bi # 17
  coordinates: [  0.9393301200000000,  0.4145939800000000,  0.0679049300000000 ]
  mass: 208.980400
- symbol: Bi # 18
  coordinates: [  0.8569024200000001,  0.8935633100000000,  0.2360561000000000 ]
  mass: 208.980400
- symbol: Bi # 19
  coordinates: [  0.1430975800000000,  0.1064366900000000,  0.7639439000000000 ]
  mass: 208.980400
- symbol: Bi # 20
  coordinates: [  0.6866258600000000,  0.9696777400000000,  0.7783013500000000 ]
  mass: 208.980400
- symbol: Bi # 21
  coordinates: [  0.4075164000000000,  0.7669047200000000,  0.5011600100000000 ]
  mass: 208.980400
- symbol: Bi # 22
  coordinates: [  0.5924836000000000,  0.2330952800000000,  0.4988399900000000 ]
  mass: 208.980400
- symbol: Bi # 23
  coordinates: [  0.0606698800000000,  0.4145939800000000,  0.4320950700000000 ]
  mass: 208.980400
- symbol: Bi # 24
  coordinates: [  0.0606698800000000,  0.5854060200000000,  0.9320950700000000 ]
  mass: 208.980400
- symbol: Bi # 25
  coordinates: [  0.9393301200000000,  0.5854060200000000,  0.5679049300000000 ]
  mass: 208.980400
- symbol: Bi # 26
  coordinates: [  0.0924836000000000,  0.2669047200000000,  0.9988399900000000 ]
  mass: 208.980400
- symbol: Bi # 27
  coordinates: [  0.3133741400000000,  0.0303222600000000,  0.2216986500000000 ]
  mass: 208.980400
- symbol: Bi # 28
  coordinates: [  0.8569024200000001,  0.1064366900000000,  0.7360561000000000 ]
  mass: 208.980400
- symbol: Bi # 29
  coordinates: [  0.8133741400000000,  0.4696777400000000,  0.7216986500000000 ]
  mass: 208.980400
- symbol: Bi # 30
  coordinates: [  0.1430975800000000,  0.8935633100000000,  0.2639439000000000 ]
  mass: 208.980400
- symbol: Bi # 31
  coordinates: [  0.9075164000000000,  0.7330952800000000,  0.0011600100000000 ]
  mass: 208.980400
- symbol: Bi # 32
  coordinates: [  0.1866258600000000,  0.5303222600000000,  0.2783013500000000 ]
  mass: 208.980400
- symbol: Bi # 33
  coordinates: [  0.4393301200000000,  0.9145939800000000,  0.0679049300000000 ]
  mass: 208.980400
- symbol: Bi # 34
  coordinates: [  0.3569024200000000,  0.3935633100000000,  0.2360561000000000 ]
  mass: 208.980400
- symbol: Bi # 35
  coordinates: [  0.6430975799999999,  0.6064366900000000,  0.7639439000000000 ]
  mass: 208.980400
- symbol: Bi # 36
  coordinates: [  0.1866258600000000,  0.4696777400000000,  0.7783013500000000 ]
  mass: 208.980400
- symbol: Bi # 37
  coordinates: [  0.9075164000000000,  0.2669047200000000,  0.5011600100000000 ]
  mass: 208.980400
- symbol: Bi # 38
  coordinates: [  0.0924836000000000,  0.7330952800000000,  0.4988399900000000 ]
  mass: 208.980400
- symbol: Bi # 39
  coordinates: [  0.5606698800000000,  0.9145939800000000,  0.4320950700000000 ]
  mass: 208.980400
- symbol: Bi # 40
  coordinates: [  0.5606698800000000,  0.0854060200000000,  0.9320950700000000 ]
  mass: 208.980400
- symbol: Bi # 41
  coordinates: [  0.4393301200000000,  0.0854060200000000,  0.5679049300000000 ]
  mass: 208.980400
- symbol: Bi # 42
  coordinates: [  0.5924836000000000,  0.7669047200000000,  0.9988399900000000 ]
  mass: 208.980400
- symbol: Bi # 43
  coordinates: [  0.8133741400000000,  0.5303222600000000,  0.2216986500000000 ]
  mass: 208.980400
- symbol: Bi # 44
  coordinates: [  0.3569024200000000,  0.6064366900000000,  0.7360561000000000 ]
  mass: 208.980400
- symbol: Bi # 45
  coordinates: [  0.3133741400000000,  0.9696777400000000,  0.7216986500000000 ]
  mass: 208.980400
- symbol: Bi # 46
  coordinates: [  0.6430975799999999,  0.3935633100000000,  0.2639439000000000 ]
  mass: 208.980400
- symbol: Bi # 47
  coordinates: [  0.4075164000000000,  0.2330952800000000,  0.0011600100000000 ]
  mass: 208.980400
- symbol: Bi # 48
  coordinates: [  0.6866258600000000,  0.0303222600000000,  0.2783013500000000 ]
  mass: 208.980400
- symbol: O  # 49
  coordinates: [  0.2320289900000000,  0.1877049300000000,  0.1691041600000000 ]
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- symbol: O  # 50
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- symbol: O  # 51
  coordinates: [  0.6981262499999999,  0.0025986500000000,  0.6160056400000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.1013299100000000,  0.9391483600000000,  0.7839402700000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.4928426100000000,  0.6098532200000000,  0.5698907500000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.0704417800000000,  0.7067869900000000,  0.6495249200000000 ]
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- symbol: O  # 55
  coordinates: [  0.5071573900000000,  0.3901467800000000,  0.4301092500000000 ]
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- symbol: O  # 56
  coordinates: [  0.1013299100000000,  0.0608516400000000,  0.2839402700000000 ]
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- symbol: O  # 57
  coordinates: [  0.8986700900000000,  0.0608516400000000,  0.2160597300000000 ]
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- symbol: O  # 58
  coordinates: [  0.0704417800000000,  0.2932130100000000,  0.1495249200000000 ]
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- symbol: O  # 59
  coordinates: [  0.3128494800000000,  0.4127488200000000,  0.3662508200000000 ]
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- symbol: O  # 60
  coordinates: [  0.7679710100000000,  0.8122950700000000,  0.8308958400000001 ]
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- symbol: O  # 61
  coordinates: [  0.8128494800000000,  0.0872511800000000,  0.8662508200000000 ]
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- symbol: O  # 62
  coordinates: [  0.1871505200000000,  0.9127488200000000,  0.1337491800000000 ]
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- symbol: O  # 63
  coordinates: [  0.7679710100000000,  0.1877049300000000,  0.3308958400000000 ]
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- symbol: O  # 64
  coordinates: [  0.8548092700000000,  0.7280897000000000,  0.5470747500000001 ]
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- symbol: O  # 65
  coordinates: [  0.9487454300000000,  0.3790595400000000,  0.9040381700000000 ]
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  coordinates: [  0.2320289900000000,  0.8122950700000000,  0.6691041599999999 ]
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  coordinates: [  0.6871505200000000,  0.5872511800000000,  0.6337491800000000 ]
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- symbol: O  # 73
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  coordinates: [  0.1451907300000000,  0.2719103000000000,  0.4529252500000000 ]
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  coordinates: [  0.7320289900000000,  0.6877049300000000,  0.1691041600000000 ]
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  coordinates: [  0.0512545700000000,  0.3790595400000000,  0.5959618300000000 ]
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- symbol: O  # 83
  coordinates: [  0.1981262500000000,  0.5025986500000000,  0.6160056400000000 ]
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- symbol: O  # 84
  coordinates: [  0.6013299100000000,  0.4391483600000000,  0.7839402700000000 ]
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  coordinates: [  0.9928426100000000,  0.1098532200000000,  0.5698907500000000 ]
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  coordinates: [  0.5704417800000000,  0.2067869900000000,  0.6495249200000000 ]
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- symbol: O  # 87
  coordinates: [  0.0071573900000000,  0.8901467800000000,  0.4301092500000000 ]
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  coordinates: [  0.6013299100000000,  0.5608516400000000,  0.2839402700000000 ]
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  coordinates: [  0.3986700900000000,  0.5608516400000000,  0.2160597300000000 ]
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  coordinates: [  0.5704417800000000,  0.7932130100000000,  0.1495249200000000 ]
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  coordinates: [  0.6871505200000000,  0.4127488200000000,  0.1337491800000000 ]
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  coordinates: [  0.2679710100000000,  0.6877049300000000,  0.3308958400000000 ]
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  coordinates: [  0.4487454300000000,  0.8790595400000000,  0.9040381700000000 ]
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  coordinates: [  0.7320289900000000,  0.3122950700000000,  0.6691041599999999 ]
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  coordinates: [  0.1871505200000000,  0.0872511800000000,  0.6337491800000000 ]
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  coordinates: [  0.5071573900000000,  0.6098532200000000,  0.9301092500000000 ]
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  coordinates: [  0.3548092700000000,  0.7719103000000000,  0.0470747500000000 ]
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  coordinates: [  0.1981262500000000,  0.4974013500000000,  0.1160056400000000 ]
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  coordinates: [  0.3986700900000000,  0.4391483600000000,  0.7160597300000000 ]
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  coordinates: [  0.6451907300000000,  0.2280897000000000,  0.9529252499999999 ]
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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