mp-6585-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 12.2960545000000003, 0.0000000000000000, 0.0268852800000000 ] # a
- [ 0.0000000000000000, 11.0292760699999999, 0.0000000000000000 ] # b
- [ -1.1115547600000000, 0.0000000000000000, 5.3827746300000001 ] # c
points:
- symbol: B # 1
coordinates: [ 0.9896250500000000, 0.3809385000000000, 0.1478679300000000 ]
mass: 10.811000
- symbol: B # 2
coordinates: [ 0.5083813300000000, 0.6237808500000001, 0.8721663300000000 ]
mass: 10.811000
- symbol: B # 3
coordinates: [ 0.4916186700000000, 0.1237808500000000, 0.6278336700000000 ]
mass: 10.811000
- symbol: B # 4
coordinates: [ 0.4916186700000000, 0.3762191500000000, 0.1278336700000000 ]
mass: 10.811000
- symbol: B # 5
coordinates: [ 0.5083813300000000, 0.8762191499999999, 0.3721663300000000 ]
mass: 10.811000
- symbol: B # 6
coordinates: [ 0.0103749500000000, 0.8809385000000000, 0.3521320700000000 ]
mass: 10.811000
- symbol: B # 7
coordinates: [ 0.0103749500000000, 0.6190615000000000, 0.8521320700000000 ]
mass: 10.811000
- symbol: B # 8
coordinates: [ 0.9896250500000000, 0.1190615000000000, 0.6478679300000000 ]
mass: 10.811000
- symbol: B # 9
coordinates: [ 0.6721895100000000, 0.6164589900000000, 0.2106966000000000 ]
mass: 10.811000
- symbol: B # 10
coordinates: [ 0.3278104900000000, 0.1164589900000000, 0.2893034000000000 ]
mass: 10.811000
- symbol: B # 11
coordinates: [ 0.3278104900000000, 0.3835410100000000, 0.7893034000000000 ]
mass: 10.811000
- symbol: B # 12
coordinates: [ 0.6721895100000000, 0.8835410100000000, 0.7106966000000000 ]
mass: 10.811000
- symbol: B # 13
coordinates: [ 0.8267715600000000, 0.3751205000000000, 0.7977471400000000 ]
mass: 10.811000
- symbol: B # 14
coordinates: [ 0.1732284400000000, 0.8751205000000000, 0.7022528600000000 ]
mass: 10.811000
- symbol: B # 15
coordinates: [ 0.1732284400000000, 0.6248795000000000, 0.2022528600000000 ]
mass: 10.811000
- symbol: B # 16
coordinates: [ 0.8267715600000000, 0.1248795000000000, 0.2977471400000000 ]
mass: 10.811000
- symbol: O # 17
coordinates: [ 0.5963758200000000, 0.3301880100000000, 0.1875789600000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.0699096400000000, 0.5810416100000000, 0.6832923500000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.0699096400000000, 0.9189583900000000, 0.1832923500000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.9300903600000000, 0.4189583900000000, 0.3167076500000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.5668335900000000, 0.9070258600000000, 0.1950923000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.4331664100000000, 0.4070258600000000, 0.3049077000000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.4331664100000000, 0.0929741400000000, 0.8049077000000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.5668335900000000, 0.5929741400000000, 0.6950923000000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.9034850800000001, 0.8414654900000000, 0.2823604100000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.0965149200000000, 0.3414654900000000, 0.2176395900000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.0965149200000000, 0.1585345100000000, 0.7176395900000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.9300903600000000, 0.0810416100000000, 0.8167076500000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.9034850800000001, 0.6585345100000000, 0.7823604100000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.5963758200000000, 0.1698119900000000, 0.6875789600000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.4036241800000000, 0.6698119900000000, 0.8124210400000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.4036241800000000, 0.8301880100000000, 0.3124210400000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.7823329300000000, 0.1988736200000000, 0.1043469100000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.2176670700000000, 0.6988736200000000, 0.3956530900000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.2176670700000000, 0.8011263800000000, 0.8956530900000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.7823329300000000, 0.3011263800000000, 0.6043469100000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.7311842200000001, 0.8038624000000000, 0.5963030499999999 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.2688157800000000, 0.3038624000000000, 0.9036969500000001 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.2688157800000000, 0.1961376000000000, 0.4036969500000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.7311842200000001, 0.6961376000000000, 0.0963030500000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.7600694600000000, 0.0496345600000000, 0.4024699000000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.2399305400000000, 0.5496345600000000, 0.0975301000000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.2399305400000000, 0.9503654400000000, 0.5975301000000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.7600694600000000, 0.4503654400000000, 0.9024699000000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.7255401100000000, 0.9566876800000000, 0.8994177000000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.2744598900000000, 0.4566876800000000, 0.6005823000000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.2744598900000000, 0.0433123200000000, 0.1005823000000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.7255401100000000, 0.5433123200000000, 0.3994177000000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.9431570100000000, 0.1283068000000000, 0.3900140600000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.0568429900000000, 0.6283068000000001, 0.1099859400000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.0568429900000000, 0.8716931999999999, 0.6099859399999999 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.9431570100000000, 0.3716932000000000, 0.8900140600000001 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.5559612500000000, 0.8901427600000000, 0.6293986300000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.4440387500000000, 0.3901427600000000, 0.8706013700000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.5559612500000000, 0.6098572400000000, 0.1293986300000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.4440387500000000, 0.1098572400000000, 0.3706013700000000 ]
mass: 15.999400
- symbol: Mg # 57
coordinates: [ 0.7358038300000000, 0.6274187400000000, 0.7463125500000000 ]
mass: 24.305000
- symbol: Mg # 58
coordinates: [ 0.2641961700000000, 0.1274187400000000, 0.7536874500000000 ]
mass: 24.305000
- symbol: Mg # 59
coordinates: [ 0.2641961700000000, 0.3725812600000000, 0.2536874500000000 ]
mass: 24.305000
- symbol: Mg # 60
coordinates: [ 0.7358038300000000, 0.8725812600000000, 0.2463125500000000 ]
mass: 24.305000
- symbol: Mg # 61
coordinates: [ 0.7627923900000000, 0.3722158200000000, 0.2511376700000000 ]
mass: 24.305000
- symbol: Mg # 62
coordinates: [ 0.2372076100000000, 0.8722158200000000, 0.2488623300000000 ]
mass: 24.305000
- symbol: Mg # 63
coordinates: [ 0.2372076100000000, 0.6277841800000000, 0.7488623300000000 ]
mass: 24.305000
- symbol: Mg # 64
coordinates: [ 0.7627923900000000, 0.1277841800000000, 0.7511376700000000 ]
mass: 24.305000
- symbol: Ca # 65
coordinates: [ 0.5939655400000000, 0.3816533300000000, 0.6264088500000000 ]
mass: 40.078000
- symbol: Ca # 66
coordinates: [ 0.4060344600000000, 0.8816533300000000, 0.8735911500000000 ]
mass: 40.078000
- symbol: Ca # 67
coordinates: [ 0.4060344600000000, 0.6183466700000000, 0.3735911500000000 ]
mass: 40.078000
- symbol: Ca # 68
coordinates: [ 0.5939655400000000, 0.1183466700000000, 0.1264088500000000 ]
mass: 40.078000
- symbol: Ca # 69
coordinates: [ 0.9093634900000001, 0.6273237400000000, 0.3486542900000000 ]
mass: 40.078000
- symbol: Ca # 70
coordinates: [ 0.0906365100000000, 0.1273237400000000, 0.1513457100000000 ]
mass: 40.078000
- symbol: Ca # 71
coordinates: [ 0.0906365100000000, 0.3726762600000000, 0.6513457100000000 ]
mass: 40.078000
- symbol: Ca # 72
coordinates: [ 0.9093634900000001, 0.8726762600000000, 0.8486542900000000 ]
mass: 40.078000
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
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.