Materials id 23087 / Mg3B7ClO13 / Pca2_1 (29)

Phonon band structure

../../_images/mp-23087-band.png

Phonon DOS

../../_images/mp-23087-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23087-tprops.png

POSCAR.yaml

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

lattice:
- [     8.5652319899999991,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     8.5580467700000007,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.1214977000000008 ] # c
points:
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  coordinates: [  0.2440969700000000,  0.7526164000000000,  0.2477826900000000 ]
  mass: 10.811000
- symbol: B  # 25
  coordinates: [  0.4982246000000000,  0.0021811700000000,  0.0006115300000000 ]
  mass: 10.811000
- symbol: B  # 26
  coordinates: [  0.5017754000000000,  0.9978188300000000,  0.5006115300000000 ]
  mass: 10.811000
- symbol: B  # 27
  coordinates: [  0.0017754000000000,  0.0021811700000000,  0.5006115300000000 ]
  mass: 10.811000
- symbol: B  # 28
  coordinates: [  0.9982246000000000,  0.9978188300000000,  0.0006115300000000 ]
  mass: 10.811000
- symbol: O  # 29
  coordinates: [  0.9577066100000000,  0.6703992800000000,  0.0243860200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8822314900000000,  0.3300175900000000,  0.6851131600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.3822314900000000,  0.6699824100000000,  0.6851131600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6177685100000000,  0.3300175900000000,  0.1851131600000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0380860900000000,  0.9113985600000000,  0.1045150900000000 ]
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- symbol: O  # 34
  coordinates: [  0.9619139100000000,  0.0886014400000000,  0.6045150900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4619139100000000,  0.9113985600000000,  0.6045150900000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5380860900000000,  0.0886014400000000,  0.1045150900000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.0329409700000000,  0.1632463600000000,  0.0213423200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.9670590300000000,  0.8367536400000000,  0.5213423200000000 ]
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- symbol: O  # 39
  coordinates: [  0.4670590300000000,  0.1632463600000000,  0.5213423200000000 ]
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- symbol: O  # 40
  coordinates: [  0.5329409700000000,  0.8367536400000000,  0.0213423200000000 ]
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- symbol: O  # 41
  coordinates: [  0.8600310600000000,  0.1747695300000000,  0.1752104900000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.1399689400000000,  0.8252304700000000,  0.6752104900000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.6399689400000000,  0.1747695300000000,  0.6752104900000000 ]
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- symbol: O  # 44
  coordinates: [  0.3600310600000000,  0.8252304700000000,  0.1752104900000000 ]
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- symbol: O  # 45
  coordinates: [  0.9504367700000000,  0.4098587700000000,  0.0949629300000000 ]
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- symbol: O  # 46
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  coordinates: [  0.4504367700000000,  0.5901412300000000,  0.0949629300000000 ]
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- symbol: O  # 49
  coordinates: [  0.1177685100000000,  0.6699824100000000,  0.1851131600000000 ]
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- symbol: O  # 50
  coordinates: [  0.0422933900000000,  0.3296007200000000,  0.5243860200000000 ]
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  coordinates: [  0.5422933900000000,  0.6703992800000000,  0.5243860200000000 ]
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  coordinates: [  0.4577066100000000,  0.3296007200000000,  0.0243860200000000 ]
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- symbol: O  # 53
  coordinates: [  0.2664925800000000,  0.7496871500000000,  0.9897735100000000 ]
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  coordinates: [  0.7335074200000000,  0.2503128500000000,  0.4897735100000000 ]
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  coordinates: [  0.2335074200000000,  0.7496871500000000,  0.4897735100000000 ]
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- symbol: O  # 56
  coordinates: [  0.7664925800000000,  0.2503128500000000,  0.9897735100000000 ]
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  coordinates: [  0.1677844600000000,  0.0277425800000000,  0.4786116800000000 ]
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  coordinates: [  0.6677844600000000,  0.9722574200000000,  0.4786116800000000 ]
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  coordinates: [  0.8233672900000000,  0.3648278700000000,  0.3162136900000000 ]
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  coordinates: [  0.4111938400000000,  0.9429736600000000,  0.4051122300000000 ]
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- symbol: O  # 74
  coordinates: [  0.5888061600000000,  0.0570263400000000,  0.9051122300000000 ]
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  coordinates: [  0.0888061600000000,  0.9429736600000000,  0.9051122300000000 ]
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  coordinates: [  0.3359200300000000,  0.4799277900000000,  0.4798548400000000 ]
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- symbol: O  # 78
  coordinates: [  0.6640799700000000,  0.5200722100000000,  0.9798548400000000 ]
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- symbol: O  # 79
  coordinates: [  0.1640799700000000,  0.4799277900000000,  0.9798548400000000 ]
  mass: 15.999400
- symbol: O  # 80
  coordinates: [  0.0495632300000000,  0.5901412300000000,  0.5949629300000000 ]
  mass: 15.999400
- symbol: Mg # 81
  coordinates: [  0.5167735100000000,  0.5304143600000000,  0.2504445100000000 ]
  mass: 24.305000
- symbol: Mg # 82
  coordinates: [  0.4832264900000000,  0.4695856400000000,  0.7504445100000000 ]
  mass: 24.305000
- symbol: Mg # 83
  coordinates: [  0.9832264900000000,  0.5304143600000000,  0.7504445100000000 ]
  mass: 24.305000
- symbol: Mg # 84
  coordinates: [  0.0167735100000000,  0.4695856400000000,  0.2504445100000000 ]
  mass: 24.305000
- symbol: Mg # 85
  coordinates: [  0.5163778500000000,  0.9691438900000000,  0.2531431800000000 ]
  mass: 24.305000
- symbol: Mg # 86
  coordinates: [  0.4836221500000000,  0.0308561100000000,  0.7531431800000000 ]
  mass: 24.305000
- symbol: Mg # 87
  coordinates: [  0.9836221500000000,  0.9691438900000000,  0.7531431800000000 ]
  mass: 24.305000
- symbol: Mg # 88
  coordinates: [  0.0163778500000000,  0.0308561100000000,  0.2531431800000000 ]
  mass: 24.305000
- symbol: Mg # 89
  coordinates: [  0.7417169800000000,  0.7488134600000000,  0.9747669200000000 ]
  mass: 24.305000
- symbol: Mg # 90
  coordinates: [  0.7582830200000000,  0.7488134600000000,  0.4747669200000000 ]
  mass: 24.305000
- symbol: Mg # 91
  coordinates: [  0.2582830200000000,  0.2511865400000000,  0.4747669200000000 ]
  mass: 24.305000
- symbol: Mg # 92
  coordinates: [  0.2417169800000000,  0.2511865400000000,  0.9747669200000000 ]
  mass: 24.305000
- symbol: Cl # 93
  coordinates: [  0.2232035100000000,  0.2502504800000000,  0.2626990700000000 ]
  mass: 35.453000
- symbol: Cl # 94
  coordinates: [  0.7767964900000000,  0.7497495199999999,  0.7626990700000000 ]
  mass: 35.453000
- symbol: Cl # 95
  coordinates: [  0.2767964900000000,  0.2502504800000000,  0.7626990700000000 ]
  mass: 35.453000
- symbol: Cl # 96
  coordinates: [  0.7232035100000000,  0.7497495199999999,  0.2626990700000000 ]
  mass: 35.453000
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

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