mp-18043-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 12.1824961900000002, -0.0000000100000000, 0.0000000000000000 ] # a
- [ -6.0912480899999997, 10.5503511799999998, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 9.2524575900000006 ] # c
points:
- symbol: B # 1
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mass: 10.811000
- symbol: B # 2
coordinates: [ 0.8031875200000000, 0.9423820300000000, 0.2378803000000000 ]
mass: 10.811000
- symbol: B # 3
coordinates: [ 0.1391945100000000, 0.1968124800000000, 0.2378803000000000 ]
mass: 10.811000
- symbol: B # 4
coordinates: [ 0.1968124800000000, 0.0576179700000000, 0.7621197000000000 ]
mass: 10.811000
- symbol: B # 5
coordinates: [ 0.8608054900000000, 0.8031875200000000, 0.7621197000000000 ]
mass: 10.811000
- symbol: B # 6
coordinates: [ 0.9423820300000000, 0.1391945100000000, 0.7621197000000000 ]
mass: 10.811000
- symbol: B # 7
coordinates: [ 0.7242846300000000, 0.1941388200000000, 0.5712136300000000 ]
mass: 10.811000
- symbol: B # 8
coordinates: [ 0.4698541800000000, 0.2757153700000000, 0.5712136300000000 ]
mass: 10.811000
- symbol: B # 9
coordinates: [ 0.8058611800000000, 0.5301458200000000, 0.5712136300000000 ]
mass: 10.811000
- symbol: B # 10
coordinates: [ 0.8634791500000000, 0.3909513000000000, 0.0954530400000000 ]
mass: 10.811000
- symbol: B # 11
coordinates: [ 0.5274721500000000, 0.1365208500000000, 0.0954530400000000 ]
mass: 10.811000
- symbol: B # 12
coordinates: [ 0.6090487000000000, 0.4725278500000000, 0.0954530400000000 ]
mass: 10.811000
- symbol: B # 13
coordinates: [ 0.3909513000000000, 0.5274721500000000, 0.9045469600000000 ]
mass: 10.811000
- symbol: B # 14
coordinates: [ 0.1365208500000000, 0.6090487000000000, 0.9045469600000000 ]
mass: 10.811000
- symbol: B # 15
coordinates: [ 0.4725278500000000, 0.8634791500000000, 0.9045469600000000 ]
mass: 10.811000
- symbol: B # 16
coordinates: [ 0.5301458200000000, 0.7242846300000000, 0.4287863700000000 ]
mass: 10.811000
- symbol: B # 17
coordinates: [ 0.1941388200000000, 0.4698541800000000, 0.4287863700000000 ]
mass: 10.811000
- symbol: B # 18
coordinates: [ 0.2757153700000000, 0.8058611800000000, 0.4287863700000000 ]
mass: 10.811000
- symbol: O # 19
coordinates: [ 0.8353462400000000, 0.9497123600000000, 0.3834076500000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1143661300000000, 0.1646537600000000, 0.3834076500000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.2063075200000000, 0.7029441600000000, 0.5202076800000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.2970558400000000, 0.5033633600000000, 0.5202076800000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.4966366400000000, 0.7936924800000000, 0.5202076800000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.5033633600000000, 0.2063075200000000, 0.4797923200000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.7936924800000000, 0.2970558400000000, 0.4797923200000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.7029441600000000, 0.4966366400000000, 0.4797923200000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.3306172900000000, 0.9278677900000000, 0.4781963900000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.0721322100000000, 0.4027494800000000, 0.4781963900000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.5972505200000000, 0.6693827100000000, 0.4781963900000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.6693827100000000, 0.0721322100000000, 0.5218036100000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.9278677900000000, 0.5972505200000000, 0.5218036100000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.4027494800000000, 0.3306172900000000, 0.5218036100000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.9497123600000000, 0.1143661300000000, 0.6165923500000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.8856338700000000, 0.8353462400000000, 0.6165923500000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.1646537600000000, 0.0502876400000000, 0.6165923500000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.0502876400000000, 0.8856338700000000, 0.3834076500000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.5020129100000000, 0.2830456900000000, 0.7167409800000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.7810327900000000, 0.4979870900000000, 0.7167409800000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.8729741800000000, 0.0362775000000000, 0.8535410200000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.9637225000000000, 0.8366967000000000, 0.8535410200000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.1633033000000000, 0.1270258200000000, 0.8535410200000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.1700300300000000, 0.5396408499999999, 0.8131256500000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.4603591500000000, 0.6303891700000001, 0.8131256500000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.3696108300000000, 0.8299699699999999, 0.8131256500000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.9972839500000000, 0.2612011300000000, 0.8115297200000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.7387988700000000, 0.7360828200000000, 0.8115297200000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.2639171800000000, 0.0027160500000000, 0.8115297200000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.3360493800000000, 0.4054655400000000, 0.8551369400000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.5945344600000000, 0.9305838500000000, 0.8551369400000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.0694161500000000, 0.6639506200000000, 0.8551369400000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.6163790300000000, 0.4476994600000000, 0.9499256800000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.5523005400000000, 0.1686795700000000, 0.9499256800000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.8313204300000000, 0.3836209700000000, 0.9499256800000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.7169543100000000, 0.2189672100000000, 0.7167409800000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.1686795700000000, 0.6163790300000000, 0.0500743200000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.4476994600000000, 0.8313204300000000, 0.0500743200000000 ]
mass: 15.999400
- symbol: O # 57
coordinates: [ 0.5396408499999999, 0.3696108300000000, 0.1868743500000000 ]
mass: 15.999400
- symbol: O # 58
coordinates: [ 0.6303891700000001, 0.1700300300000000, 0.1868743500000000 ]
mass: 15.999400
- symbol: O # 59
coordinates: [ 0.8299699699999999, 0.4603591500000000, 0.1868743500000000 ]
mass: 15.999400
- symbol: O # 60
coordinates: [ 0.8366967000000000, 0.8729741800000000, 0.1464589800000000 ]
mass: 15.999400
- symbol: O # 61
coordinates: [ 0.1270258200000000, 0.9637225000000000, 0.1464589800000000 ]
mass: 15.999400
- symbol: O # 62
coordinates: [ 0.0362775000000000, 0.1633033000000000, 0.1464589800000000 ]
mass: 15.999400
- symbol: O # 63
coordinates: [ 0.6639506200000000, 0.5945344600000000, 0.1448630600000000 ]
mass: 15.999400
- symbol: O # 64
coordinates: [ 0.4054655400000000, 0.0694161500000000, 0.1448630600000000 ]
mass: 15.999400
- symbol: O # 65
coordinates: [ 0.9305838500000000, 0.3360493800000000, 0.1448630600000000 ]
mass: 15.999400
- symbol: O # 66
coordinates: [ 0.0027160500000000, 0.7387988700000000, 0.1884702800000000 ]
mass: 15.999400
- symbol: O # 67
coordinates: [ 0.2612011300000000, 0.2639171800000000, 0.1884702800000000 ]
mass: 15.999400
- symbol: O # 68
coordinates: [ 0.7360828200000000, 0.9972839500000000, 0.1884702800000000 ]
mass: 15.999400
- symbol: O # 69
coordinates: [ 0.2830456900000000, 0.7810327900000000, 0.2832590200000000 ]
mass: 15.999400
- symbol: O # 70
coordinates: [ 0.2189672100000000, 0.5020129100000000, 0.2832590200000000 ]
mass: 15.999400
- symbol: O # 71
coordinates: [ 0.4979870900000000, 0.7169543100000000, 0.2832590200000000 ]
mass: 15.999400
- symbol: O # 72
coordinates: [ 0.3836209700000000, 0.5523005400000000, 0.0500743200000000 ]
mass: 15.999400
- symbol: Sc # 73
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 44.955912
- symbol: Sc # 74
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8333333300000000 ]
mass: 44.955912
- symbol: Sc # 75
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1666666700000000 ]
mass: 44.955912
- symbol: Sr # 76
coordinates: [ 0.1968153200000000, 0.2907162800000000, 0.6424064700000000 ]
mass: 87.620000
- symbol: Sr # 77
coordinates: [ 0.0939009800000000, 0.8031846800000000, 0.6424064700000000 ]
mass: 87.620000
- symbol: Sr # 78
coordinates: [ 0.7092837200000000, 0.9060990200000000, 0.6424064700000000 ]
mass: 87.620000
- symbol: Sr # 79
coordinates: [ 0.8031846800000000, 0.7092837200000000, 0.3575935300000000 ]
mass: 87.620000
- symbol: Sr # 80
coordinates: [ 0.9060990200000000, 0.1968153200000000, 0.3575935300000000 ]
mass: 87.620000
- symbol: Sr # 81
coordinates: [ 0.2907162800000000, 0.0939009800000000, 0.3575935300000000 ]
mass: 87.620000
- symbol: Sr # 82
coordinates: [ 0.8634819900000000, 0.6240496100000000, 0.9757398000000000 ]
mass: 87.620000
- symbol: Sr # 83
coordinates: [ 0.7605676500000000, 0.1365180100000000, 0.9757398000000000 ]
mass: 87.620000
- symbol: Sr # 84
coordinates: [ 0.3759503900000000, 0.2394323500000000, 0.9757398000000000 ]
mass: 87.620000
- symbol: Sr # 85
coordinates: [ 0.4698513400000000, 0.0426170600000000, 0.6909268700000000 ]
mass: 87.620000
- symbol: Sr # 86
coordinates: [ 0.5727656900000000, 0.5301486600000000, 0.6909268700000000 ]
mass: 87.620000
- symbol: Sr # 87
coordinates: [ 0.9573829400000000, 0.4272343100000000, 0.6909268700000000 ]
mass: 87.620000
- symbol: Sr # 88
coordinates: [ 0.5301486600000000, 0.9573829400000000, 0.3090731300000000 ]
mass: 87.620000
- symbol: Sr # 89
coordinates: [ 0.4272343100000000, 0.4698513400000000, 0.3090731300000000 ]
mass: 87.620000
- symbol: Sr # 90
coordinates: [ 0.0426170600000000, 0.5727656900000000, 0.3090731300000000 ]
mass: 87.620000
- symbol: Sr # 91
coordinates: [ 0.1365180100000000, 0.3759503900000000, 0.0242602000000000 ]
mass: 87.620000
- symbol: Sr # 92
coordinates: [ 0.2394323500000000, 0.8634819900000000, 0.0242602000000000 ]
mass: 87.620000
- symbol: Sr # 93
coordinates: [ 0.6240496100000000, 0.7605676500000000, 0.0242602000000000 ]
mass: 87.620000
- symbol: Y # 94
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 88.905850
- symbol: Y # 95
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 88.905850
- symbol: Y # 96
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 88.905850
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
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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.