mp-23087-20180417.tar.lzma
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:
- symbol: B # 1
coordinates: [ 0.5945762500000000, 0.2501112600000000, 0.5728568500000000 ]
mass: 10.811000
- symbol: B # 2
coordinates: [ 0.4054237500000000, 0.7498887400000001, 0.0728568500000000 ]
mass: 10.811000
- symbol: B # 3
coordinates: [ 0.9054237500000000, 0.2501112600000000, 0.0728568500000000 ]
mass: 10.811000
- symbol: B # 4
coordinates: [ 0.0945762500000000, 0.7498887400000001, 0.5728568500000000 ]
mass: 10.811000
- symbol: B # 5
coordinates: [ 0.5477727500000000, 0.2492608300000000, 0.0998110200000000 ]
mass: 10.811000
- symbol: B # 6
coordinates: [ 0.4522272500000000, 0.7507391700000000, 0.5998110200000000 ]
mass: 10.811000
- symbol: B # 7
coordinates: [ 0.9522272500000000, 0.2492608300000000, 0.5998110200000000 ]
mass: 10.811000
- symbol: B # 8
coordinates: [ 0.0477727500000000, 0.7507391700000000, 0.0998110200000000 ]
mass: 10.811000
- symbol: B # 9
coordinates: [ 0.2473784100000000, 0.9034839900000000, 0.4204826300000000 ]
mass: 10.811000
- symbol: B # 10
coordinates: [ 0.7526215900000000, 0.0965160100000000, 0.9204826300000000 ]
mass: 10.811000
- symbol: B # 11
coordinates: [ 0.2526215900000000, 0.9034839900000000, 0.9204826300000000 ]
mass: 10.811000
- symbol: B # 12
coordinates: [ 0.7473784100000000, 0.0965160100000000, 0.4204826300000000 ]
mass: 10.811000
- symbol: B # 13
coordinates: [ 0.2476808400000000, 0.5967204200000000, 0.4198751400000000 ]
mass: 10.811000
- symbol: B # 14
coordinates: [ 0.7523191600000000, 0.4032795800000000, 0.9198751400000000 ]
mass: 10.811000
- symbol: B # 15
coordinates: [ 0.2523191600000000, 0.5967204200000000, 0.9198751400000000 ]
mass: 10.811000
- symbol: B # 16
coordinates: [ 0.7476808400000000, 0.4032795800000000, 0.4198751400000000 ]
mass: 10.811000
- symbol: B # 17
coordinates: [ 0.9975202399999999, 0.5032477700000000, 0.9998429200000000 ]
mass: 10.811000
- symbol: B # 18
coordinates: [ 0.0024797600000000, 0.4967522300000000, 0.4998429200000000 ]
mass: 10.811000
- symbol: B # 19
coordinates: [ 0.5024797600000001, 0.5032477700000000, 0.4998429200000000 ]
mass: 10.811000
- symbol: B # 20
coordinates: [ 0.4975202400000000, 0.4967522300000000, 0.9998429200000000 ]
mass: 10.811000
- symbol: B # 21
coordinates: [ 0.7440969700000000, 0.2473836000000000, 0.2477826900000000 ]
mass: 10.811000
- symbol: B # 22
coordinates: [ 0.2559030300000000, 0.7526164000000000, 0.7477826900000000 ]
mass: 10.811000
- symbol: B # 23
coordinates: [ 0.7559030300000000, 0.2473836000000000, 0.7477826900000000 ]
mass: 10.811000
- symbol: B # 24
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 ]
mass: 15.999400
- 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 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.4670590300000000, 0.1632463600000000, 0.5213423200000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.5329409700000000, 0.8367536400000000, 0.0213423200000000 ]
mass: 15.999400
- 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 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.3600310600000000, 0.8252304700000000, 0.1752104900000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.9504367700000000, 0.4098587700000000, 0.0949629300000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.8359200300000000, 0.5200722100000000, 0.4798548400000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.5495632300000000, 0.4098587700000000, 0.5949629300000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.4504367700000000, 0.5901412300000000, 0.0949629300000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.1177685100000000, 0.6699824100000000, 0.1851131600000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.0422933900000000, 0.3296007200000000, 0.5243860200000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.5422933900000000, 0.6703992800000000, 0.5243860200000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.4577066100000000, 0.3296007200000000, 0.0243860200000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.2664925800000000, 0.7496871500000000, 0.9897735100000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.7335074200000000, 0.2503128500000000, 0.4897735100000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.2335074200000000, 0.7496871500000000, 0.4897735100000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.7664925800000000, 0.2503128500000000, 0.9897735100000000 ]
mass: 15.999400
- symbol: O # 57
coordinates: [ 0.1677844600000000, 0.0277425800000000, 0.4786116800000000 ]
mass: 15.999400
- symbol: O # 58
coordinates: [ 0.8322155400000000, 0.9722574200000000, 0.9786116800000000 ]
mass: 15.999400
- symbol: O # 59
coordinates: [ 0.3322155400000000, 0.0277425800000000, 0.9786116800000000 ]
mass: 15.999400
- symbol: O # 60
coordinates: [ 0.6677844600000000, 0.9722574200000000, 0.4786116800000000 ]
mass: 15.999400
- symbol: O # 61
coordinates: [ 0.0897248400000000, 0.5398012900000000, 0.4007157400000000 ]
mass: 15.999400
- symbol: O # 62
coordinates: [ 0.9102751600000000, 0.4601987100000000, 0.9007157400000000 ]
mass: 15.999400
- symbol: O # 63
coordinates: [ 0.4102751600000000, 0.5398012900000000, 0.9007157400000000 ]
mass: 15.999400
- symbol: O # 64
coordinates: [ 0.5897248400000000, 0.4601987100000000, 0.4007157400000000 ]
mass: 15.999400
- symbol: O # 65
coordinates: [ 0.1721804700000000, 0.8746112300000000, 0.3148718800000000 ]
mass: 15.999400
- symbol: O # 66
coordinates: [ 0.8278195300000000, 0.1253887700000000, 0.8148718800000000 ]
mass: 15.999400
- symbol: O # 67
coordinates: [ 0.3278195300000000, 0.8746112300000000, 0.8148718800000000 ]
mass: 15.999400
- symbol: O # 68
coordinates: [ 0.6721804700000000, 0.1253887700000000, 0.3148718800000000 ]
mass: 15.999400
- symbol: O # 69
coordinates: [ 0.3233672900000000, 0.6351721299999999, 0.3162136900000000 ]
mass: 15.999400
- symbol: O # 70
coordinates: [ 0.6766327100000000, 0.3648278700000000, 0.8162136900000000 ]
mass: 15.999400
- symbol: O # 71
coordinates: [ 0.1766327100000000, 0.6351721299999999, 0.8162136900000000 ]
mass: 15.999400
- symbol: O # 72
coordinates: [ 0.8233672900000000, 0.3648278700000000, 0.3162136900000000 ]
mass: 15.999400
- symbol: O # 73
coordinates: [ 0.4111938400000000, 0.9429736600000000, 0.4051122300000000 ]
mass: 15.999400
- symbol: O # 74
coordinates: [ 0.5888061600000000, 0.0570263400000000, 0.9051122300000000 ]
mass: 15.999400
- symbol: O # 75
coordinates: [ 0.0888061600000000, 0.9429736600000000, 0.9051122300000000 ]
mass: 15.999400
- symbol: O # 76
coordinates: [ 0.9111938400000000, 0.0570263400000000, 0.4051122300000000 ]
mass: 15.999400
- symbol: O # 77
coordinates: [ 0.3359200300000000, 0.4799277900000000, 0.4798548400000000 ]
mass: 15.999400
- symbol: O # 78
coordinates: [ 0.6640799700000000, 0.5200722100000000, 0.9798548400000000 ]
mass: 15.999400
- 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
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.