Materials id 23810 / BaAsHO4 / P2_1/c (14)

Phonon band structure

../../_images/mp-23810-band.png

Phonon DOS

../../_images/mp-23810-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23810-tprops.png

POSCAR.yaml

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

lattice:
- [     8.5576537699999999,     0.0000001800000000,    -0.0000022700000000 ] # a
- [     0.0000002400000000,     9.8925522000000008,    -0.0000009000000000 ] # b
- [    -0.0000051600000000,    -0.0000017700000000,    19.3996013199999986 ] # c
points:
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  mass: 1.007940
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- symbol: H  # 3
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- symbol: H  # 4
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- symbol: H  # 5
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- symbol: H  # 9
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- symbol: H  # 10
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- symbol: H  # 11
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- symbol: H  # 12
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  mass: 1.007940
- symbol: H  # 13
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- symbol: H  # 14
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- symbol: H  # 15
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- symbol: H  # 16
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  mass: 1.007940
- symbol: O  # 17
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  mass: 15.999400
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- symbol: O  # 24
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- symbol: O  # 26
  coordinates: [  0.4375670200000000,  0.0069691800000000,  0.2854707300000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0624329100000000,  0.9930307900000001,  0.7854707000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.5624329000000000,  0.5069691900000000,  0.2145293000000000 ]
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- symbol: O  # 29
  coordinates: [  0.0624329300000000,  0.5069692200000000,  0.2854707000000000 ]
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- symbol: O  # 30
  coordinates: [  0.5624329800000000,  0.9930308200000000,  0.7145292700000000 ]
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- symbol: O  # 31
  coordinates: [  0.9375670900000000,  0.0069692100000000,  0.2145293000000000 ]
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- symbol: O  # 32
  coordinates: [  0.4375671000000000,  0.4930308100000000,  0.7854707000000000 ]
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- symbol: O  # 33
  coordinates: [  0.1844674500000000,  0.3741682700000000,  0.7747779600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6844674400000000,  0.1258316500000000,  0.2252220400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8155325300000000,  0.8741683300000000,  0.7252220300000000 ]
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- symbol: O  # 36
  coordinates: [  0.3155326300000000,  0.6258316300000000,  0.2747779700000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.8155325500000000,  0.6258317300000000,  0.2252220400000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3155325600000000,  0.8741683500000000,  0.7747779600000000 ]
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- symbol: O  # 39
  coordinates: [  0.1844674700000000,  0.1258316700000000,  0.2747779700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6844673700000000,  0.3741683700000000,  0.7252220300000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.0784662200000000,  0.6282695100000000,  0.8254247500000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.5784664000000000,  0.8717301100000000,  0.1745751900000000 ]
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- symbol: O  # 43
  coordinates: [  0.9215337000000000,  0.1282697100000000,  0.6745752300000000 ]
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- symbol: O  # 44
  coordinates: [  0.4215335400000000,  0.3717299600000000,  0.3254248300000000 ]
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  coordinates: [  0.9215337800000000,  0.3717304900000000,  0.1745752500000000 ]
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  coordinates: [  0.4215336000000000,  0.1282698900000000,  0.8254248100000000 ]
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- symbol: O  # 47
  coordinates: [  0.0784663000000000,  0.8717302900000000,  0.3254247700000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.5784664600000000,  0.6282700400000000,  0.6745751700000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.6991500800000000,  0.9009439500000000,  0.9982709900000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.1991500500000000,  0.5990561100000000,  0.0017290100000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.3008498900000000,  0.4009440000000000,  0.5017290000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8008499700000000,  0.0990561100000000,  0.4982710000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.3008499200000000,  0.0990560500000000,  0.0017290100000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.8008499500000000,  0.4009438900000000,  0.9982709900000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.6991501100000000,  0.5990560000000000,  0.4982710000000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.1991500300000000,  0.9009438900000000,  0.5017290000000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.8420190400000001,  0.1018023500000000,  0.0693181500000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.3420191900000000,  0.3981975900000000,  0.9306816999999999 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.1579809300000000,  0.6018023700000000,  0.4306818200000000 ]
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- symbol: O  # 60
  coordinates: [  0.6579807800000000,  0.8981975800000001,  0.5693183200000000 ]
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- symbol: O  # 61
  coordinates: [  0.1579809600000000,  0.8981976500000000,  0.9306818500000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.6579808100000000,  0.6018024100000000,  0.0693183000000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.8420190700000000,  0.3981976300000000,  0.5693181800000000 ]
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- symbol: O  # 64
  coordinates: [  0.3420192200000000,  0.1018024200000000,  0.4306816800000000 ]
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- symbol: O  # 65
  coordinates: [  0.8425925800000000,  0.0964994700000000,  0.9214183100000000 ]
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  coordinates: [  0.3425924400000000,  0.4035005900000000,  0.0785815700000000 ]
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  coordinates: [  0.1574074100000000,  0.5964994700000000,  0.5785816900000000 ]
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  coordinates: [  0.6574075900000000,  0.9035005900000000,  0.4214184500000000 ]
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  coordinates: [  0.1574074200000000,  0.9035005300000000,  0.0785816900000000 ]
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  coordinates: [  0.6574075600000000,  0.5964994100000000,  0.9214184300000000 ]
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- symbol: O  # 71
  coordinates: [  0.8425925900000000,  0.4035005300000000,  0.4214183100000000 ]
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- symbol: O  # 72
  coordinates: [  0.3425924100000000,  0.0964994100000000,  0.5785815500000000 ]
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- symbol: O  # 73
  coordinates: [  0.5781203499999999,  0.1679204400000000,  0.9943312600000001 ]
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- symbol: O  # 74
  coordinates: [  0.0781203400000000,  0.3320795800000000,  0.0056687300000000 ]
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- symbol: O  # 75
  coordinates: [  0.4218796200000000,  0.6679204399999999,  0.5056687500000000 ]
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- symbol: O  # 76
  coordinates: [  0.9218796900000000,  0.8320795700000000,  0.4943312700000000 ]
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- symbol: O  # 77
  coordinates: [  0.4218796500000000,  0.8320795600000001,  0.0056687400000000 ]
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- symbol: O  # 78
  coordinates: [  0.9218796600000000,  0.6679204200000000,  0.9943312700000000 ]
  mass: 15.999400
- symbol: O  # 79
  coordinates: [  0.5781203800000000,  0.3320795600000000,  0.4943312500000000 ]
  mass: 15.999400
- symbol: O  # 80
  coordinates: [  0.0781203100000000,  0.1679204300000000,  0.5056687300000000 ]
  mass: 15.999400
- symbol: As # 81
  coordinates: [  0.0235687900000000,  0.4785644800000000,  0.7937701000000000 ]
  mass: 74.921600
- symbol: As # 82
  coordinates: [  0.5235685100000000,  0.0214363100000000,  0.2062298200000000 ]
  mass: 74.921600
- symbol: As # 83
  coordinates: [  0.9764314600000000,  0.9785640300000000,  0.7062298500000000 ]
  mass: 74.921600
- symbol: As # 84
  coordinates: [  0.4764316800000000,  0.5214365500000000,  0.2937701400000000 ]
  mass: 74.921600
- symbol: As # 85
  coordinates: [  0.9764312100000000,  0.5214355200000000,  0.2062299000000000 ]
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- symbol: As # 86
  coordinates: [  0.4764314900000000,  0.9785636900000000,  0.7937701800000000 ]
  mass: 74.921600
- symbol: As # 87
  coordinates: [  0.0235685400000000,  0.0214359700000000,  0.2937701500000000 ]
  mass: 74.921600
- symbol: As # 88
  coordinates: [  0.5235683200000000,  0.4785634500000000,  0.7062298600000000 ]
  mass: 74.921600
- symbol: As # 89
  coordinates: [  0.7442005400000000,  0.0739171400000000,  0.9954839800000000 ]
  mass: 74.921600
- symbol: As # 90
  coordinates: [  0.2442005100000000,  0.4260828700000000,  0.0045163100000000 ]
  mass: 74.921600
- symbol: As # 91
  coordinates: [  0.2557995000000000,  0.5739171300000000,  0.5045160800000000 ]
  mass: 74.921600
- symbol: As # 92
  coordinates: [  0.7557994500000000,  0.9260828700000000,  0.4954836500000000 ]
  mass: 74.921600
- symbol: As # 93
  coordinates: [  0.2557994600000000,  0.9260828600000000,  0.0045160200000000 ]
  mass: 74.921600
- symbol: As # 94
  coordinates: [  0.7557994900000000,  0.5739171300000000,  0.9954836900000000 ]
  mass: 74.921600
- symbol: As # 95
  coordinates: [  0.7442005000000000,  0.4260828700000000,  0.4954839200000000 ]
  mass: 74.921600
- symbol: As # 96
  coordinates: [  0.2442005500000000,  0.0739171300000000,  0.5045163499999999 ]
  mass: 74.921600
- symbol: Ba # 97
  coordinates: [  0.3664789800000000,  0.6827780100000000,  0.8822724500000000 ]
  mass: 137.327000
- symbol: Ba # 98
  coordinates: [  0.8664789899999999,  0.8172220300000000,  0.1177275300000000 ]
  mass: 137.327000
- symbol: Ba # 99
  coordinates: [  0.6335209900000000,  0.1827780200000000,  0.6177275500000000 ]
  mass: 137.327000
- symbol: Ba # 100
  coordinates: [  0.1335209900000000,  0.3172220200000000,  0.3822724600000000 ]
  mass: 137.327000
- symbol: Ba # 101
  coordinates: [  0.6335210200000000,  0.3172219900000000,  0.1177275500000000 ]
  mass: 137.327000
- symbol: Ba # 102
  coordinates: [  0.1335210100000000,  0.1827779700000000,  0.8822724700000000 ]
  mass: 137.327000
- symbol: Ba # 103
  coordinates: [  0.3664790100000000,  0.8172219800000000,  0.3822724500000000 ]
  mass: 137.327000
- symbol: Ba # 104
  coordinates: [  0.8664790100000000,  0.6827779800000000,  0.6177275400000000 ]
  mass: 137.327000
- symbol: Ba # 105
  coordinates: [  0.6249917500000000,  0.3220496800000000,  0.8740064800000000 ]
  mass: 137.327000
- symbol: Ba # 106
  coordinates: [  0.1249917700000000,  0.1779503600000000,  0.1259935200000000 ]
  mass: 137.327000
- symbol: Ba # 107
  coordinates: [  0.3750082100000000,  0.8220496900000001,  0.6259935300000000 ]
  mass: 137.327000
- symbol: Ba # 108
  coordinates: [  0.8750082000000000,  0.6779503400000000,  0.3740064800000000 ]
  mass: 137.327000
- symbol: Ba # 109
  coordinates: [  0.3750082500000000,  0.6779503200000000,  0.1259935200000000 ]
  mass: 137.327000
- symbol: Ba # 110
  coordinates: [  0.8750082300000001,  0.8220496400000000,  0.8740064800000000 ]
  mass: 137.327000
- symbol: Ba # 111
  coordinates: [  0.6249917900000000,  0.1779503100000000,  0.3740064700000000 ]
  mass: 137.327000
- symbol: Ba # 112
  coordinates: [  0.1249918000000000,  0.3220496600000000,  0.6259935200000000 ]
  mass: 137.327000
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.

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