mp-23810-20180417.tar.lzma
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:
- symbol: H # 1
coordinates: [ 0.2947457500000000, 0.4256825500000000, 0.7801748200000000 ]
mass: 1.007940
- symbol: H # 2
coordinates: [ 0.7947457000000000, 0.0743175000000000, 0.2198251800000000 ]
mass: 1.007940
- symbol: H # 3
coordinates: [ 0.7052542600000000, 0.9256825500000000, 0.7198251800000000 ]
mass: 1.007940
- symbol: H # 4
coordinates: [ 0.2052542600000000, 0.5743174800000000, 0.2801748200000000 ]
mass: 1.007940
- symbol: H # 5
coordinates: [ 0.7052542500000000, 0.5743174500000000, 0.2198251800000000 ]
mass: 1.007940
- symbol: H # 6
coordinates: [ 0.2052543000000000, 0.9256825000000000, 0.7801748200000000 ]
mass: 1.007940
- symbol: H # 7
coordinates: [ 0.2947457400000000, 0.0743174500000000, 0.2801748200000000 ]
mass: 1.007940
- symbol: H # 8
coordinates: [ 0.7947457400000000, 0.4256825200000000, 0.7198251800000000 ]
mass: 1.007940
- symbol: H # 9
coordinates: [ 0.5756865799999999, 0.8799745600000000, 0.9999893700000000 ]
mass: 1.007940
- symbol: H # 10
coordinates: [ 0.0756865700000000, 0.6200254500000000, 0.0000106300000000 ]
mass: 1.007940
- symbol: H # 11
coordinates: [ 0.4243134100000000, 0.3799745700000000, 0.5000106300000000 ]
mass: 1.007940
- symbol: H # 12
coordinates: [ 0.9243134200000001, 0.1200254500000000, 0.4999893700000000 ]
mass: 1.007940
- symbol: H # 13
coordinates: [ 0.4243134200000000, 0.1200254400000000, 0.0000106300000000 ]
mass: 1.007940
- symbol: H # 14
coordinates: [ 0.9243134300000000, 0.3799745500000000, 0.9999893700000000 ]
mass: 1.007940
- symbol: H # 15
coordinates: [ 0.5756865900000000, 0.6200254300000000, 0.4999893700000000 ]
mass: 1.007940
- symbol: H # 16
coordinates: [ 0.0756865800000000, 0.8799745500000000, 0.5000106300000000 ]
mass: 1.007940
- symbol: O # 17
coordinates: [ 0.9197646000000000, 0.3810538500000000, 0.8470873200000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.4197648700000000, 0.1189458600000000, 0.1529128100000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.0802352100000000, 0.8810540400000000, 0.6529127800000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.5802350500000000, 0.6189458000000000, 0.3470871600000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.0802354000000000, 0.6189461500000000, 0.1529126800000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.5802351300000000, 0.8810541400000000, 0.8470871900000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.9197647900000000, 0.1189459600000000, 0.3470872200000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.4197649500000000, 0.3810542000000000, 0.6529128400000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.9375670699999999, 0.4930307800000000, 0.7145293000000000 ]
mass: 15.999400
- 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 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.0624329300000000, 0.5069692200000000, 0.2854707000000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.5624329800000000, 0.9930308200000000, 0.7145292700000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.9375670900000000, 0.0069692100000000, 0.2145293000000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.4375671000000000, 0.4930308100000000, 0.7854707000000000 ]
mass: 15.999400
- 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 ]
mass: 15.999400
- 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 ]
mass: 15.999400
- 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 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.9215337000000000, 0.1282697100000000, 0.6745752300000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.4215335400000000, 0.3717299600000000, 0.3254248300000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.9215337800000000, 0.3717304900000000, 0.1745752500000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.4215336000000000, 0.1282698900000000, 0.8254248100000000 ]
mass: 15.999400
- 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 ]
mass: 15.999400
- symbol: O # 60
coordinates: [ 0.6579807800000000, 0.8981975800000001, 0.5693183200000000 ]
mass: 15.999400
- 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 ]
mass: 15.999400
- symbol: O # 64
coordinates: [ 0.3420192200000000, 0.1018024200000000, 0.4306816800000000 ]
mass: 15.999400
- symbol: O # 65
coordinates: [ 0.8425925800000000, 0.0964994700000000, 0.9214183100000000 ]
mass: 15.999400
- symbol: O # 66
coordinates: [ 0.3425924400000000, 0.4035005900000000, 0.0785815700000000 ]
mass: 15.999400
- symbol: O # 67
coordinates: [ 0.1574074100000000, 0.5964994700000000, 0.5785816900000000 ]
mass: 15.999400
- symbol: O # 68
coordinates: [ 0.6574075900000000, 0.9035005900000000, 0.4214184500000000 ]
mass: 15.999400
- symbol: O # 69
coordinates: [ 0.1574074200000000, 0.9035005300000000, 0.0785816900000000 ]
mass: 15.999400
- symbol: O # 70
coordinates: [ 0.6574075600000000, 0.5964994100000000, 0.9214184300000000 ]
mass: 15.999400
- symbol: O # 71
coordinates: [ 0.8425925900000000, 0.4035005300000000, 0.4214183100000000 ]
mass: 15.999400
- symbol: O # 72
coordinates: [ 0.3425924100000000, 0.0964994100000000, 0.5785815500000000 ]
mass: 15.999400
- symbol: O # 73
coordinates: [ 0.5781203499999999, 0.1679204400000000, 0.9943312600000001 ]
mass: 15.999400
- symbol: O # 74
coordinates: [ 0.0781203400000000, 0.3320795800000000, 0.0056687300000000 ]
mass: 15.999400
- symbol: O # 75
coordinates: [ 0.4218796200000000, 0.6679204399999999, 0.5056687500000000 ]
mass: 15.999400
- symbol: O # 76
coordinates: [ 0.9218796900000000, 0.8320795700000000, 0.4943312700000000 ]
mass: 15.999400
- symbol: O # 77
coordinates: [ 0.4218796500000000, 0.8320795600000001, 0.0056687400000000 ]
mass: 15.999400
- 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 ]
mass: 74.921600
- 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
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.
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