mp-9332-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 12.7686160999999991, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 6.3241008200000000, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 10.4954848500000004 ] # c
points:
- symbol: O # 1
coordinates: [ 0.7572324600000000, 0.5407276700000000, 0.6322335700000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.5968952500000000, 0.3150092700000000, 0.2452825200000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.9031047500000000, 0.8150092700000000, 0.7452825199999999 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.0968952500000000, 0.1849907300000000, 0.2452825200000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.5986702900000000, 0.6898347400000000, 0.7818276500000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.4013297100000000, 0.3101652600000000, 0.2818276500000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.0986702900000000, 0.8101652600000000, 0.7818276500000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.9013297100000000, 0.1898347400000000, 0.2818276500000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.7415392700000000, 0.9505653900000000, 0.9030491100000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.2584607300000000, 0.0494346100000000, 0.4030491100000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.2415392700000000, 0.5494346100000000, 0.9030491100000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.7584607300000000, 0.4505653900000000, 0.4030491100000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.7427675400000000, 0.0407276700000000, 0.1322335700000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.2572324600000000, 0.9592723300000000, 0.6322335700000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.2427675400000000, 0.4592723300000000, 0.1322335700000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.4031047500000000, 0.6849907300000000, 0.7452825199999999 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.8861839700000000, 0.1924998600000000, 0.9874555600000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.1138160300000000, 0.8075001400000000, 0.4874555600000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.3861839700000000, 0.3075001400000000, 0.9874555600000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.4886878900000000, 0.9694364100000000, 0.8844961900000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.8867125700000000, 0.8068370100000000, 0.0451743300000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.1132874300000000, 0.1931629900000000, 0.5451743300000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.3867125700000000, 0.6931629900000000, 0.0451743300000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.6132874300000000, 0.3068370100000000, 0.5451743300000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.9866750900000000, 0.4829493300000000, 0.1516022300000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.0133249100000000, 0.5170506700000000, 0.6516022299999999 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.4866750900000000, 0.0170506700000000, 0.1516022300000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.5133249100000000, 0.9829493300000000, 0.6516022299999999 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.0113121100000000, 0.4694364100000000, 0.3844961900000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.9886878900000000, 0.5305635900000000, 0.8844961900000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.5113121100000000, 0.0305635900000000, 0.3844961900000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.6138160300000000, 0.6924998600000000, 0.4874555600000000 ]
mass: 15.999400
- symbol: F # 33
coordinates: [ 0.7734679700000000, 0.4815130900000000, 0.1435716400000000 ]
mass: 18.998403
- symbol: F # 34
coordinates: [ 0.2265320300000000, 0.5184869100000000, 0.6435716400000000 ]
mass: 18.998403
- symbol: F # 35
coordinates: [ 0.2734679700000000, 0.0184869100000000, 0.1435716400000000 ]
mass: 18.998403
- symbol: F # 36
coordinates: [ 0.7265320300000000, 0.9815130900000000, 0.6435716400000000 ]
mass: 18.998403
- symbol: F # 37
coordinates: [ 0.7293981500000000, 0.0264024100000000, 0.3935489500000000 ]
mass: 18.998403
- symbol: F # 38
coordinates: [ 0.2706018500000000, 0.9735975900000000, 0.8935489500000000 ]
mass: 18.998403
- symbol: F # 39
coordinates: [ 0.2293981500000000, 0.4735975900000000, 0.3935489500000000 ]
mass: 18.998403
- symbol: F # 40
coordinates: [ 0.7706018500000000, 0.5264024100000000, 0.8935489500000000 ]
mass: 18.998403
- symbol: P # 41
coordinates: [ 0.8162749700000000, 0.0001533000000000, 0.0162313400000000 ]
mass: 30.973762
- symbol: P # 42
coordinates: [ 0.1837250300000000, 0.9998467000000000, 0.5162313400000000 ]
mass: 30.973762
- symbol: P # 43
coordinates: [ 0.3162749700000000, 0.4998467000000000, 0.0162313400000000 ]
mass: 30.973762
- symbol: P # 44
coordinates: [ 0.6837250300000000, 0.5001533000000000, 0.5162313400000000 ]
mass: 30.973762
- symbol: P # 45
coordinates: [ 0.4996618100000000, 0.8277203100000000, 0.7646752999999999 ]
mass: 30.973762
- symbol: P # 46
coordinates: [ 0.5003381900000000, 0.1722796900000000, 0.2646753000000000 ]
mass: 30.973762
- symbol: P # 47
coordinates: [ 0.9996618100000000, 0.6722796900000000, 0.7646752999999999 ]
mass: 30.973762
- symbol: P # 48
coordinates: [ 0.0003381900000000, 0.3277203100000000, 0.2646753000000000 ]
mass: 30.973762
- symbol: K # 49
coordinates: [ 0.1209108100000000, 0.2262703100000000, 0.8129844600000000 ]
mass: 39.098300
- symbol: K # 50
coordinates: [ 0.3790891900000000, 0.7262703100000000, 0.3129844600000000 ]
mass: 39.098300
- symbol: K # 51
coordinates: [ 0.6209108100000000, 0.2737296900000000, 0.8129844600000000 ]
mass: 39.098300
- symbol: K # 52
coordinates: [ 0.6044411800000000, 0.6934445400000000, 0.0692633500000000 ]
mass: 39.098300
- symbol: K # 53
coordinates: [ 0.8955588200000000, 0.1934445400000000, 0.5692633499999999 ]
mass: 39.098300
- symbol: K # 54
coordinates: [ 0.3955588200000000, 0.3065554600000000, 0.5692633499999999 ]
mass: 39.098300
- symbol: K # 55
coordinates: [ 0.1044411800000000, 0.8065554600000000, 0.0692633500000000 ]
mass: 39.098300
- symbol: K # 56
coordinates: [ 0.8790891900000000, 0.7737296900000000, 0.3129844600000000 ]
mass: 39.098300
- symbol: Ga # 57
coordinates: [ 0.8882377200000000, 0.4944946400000000, 0.0143790800000000 ]
mass: 69.723000
- symbol: Ga # 58
coordinates: [ 0.1117622800000000, 0.5055053600000000, 0.5143790800000000 ]
mass: 69.723000
- symbol: Ga # 59
coordinates: [ 0.3882377200000000, 0.0055053600000000, 0.0143790800000000 ]
mass: 69.723000
- symbol: Ga # 60
coordinates: [ 0.7466768700000000, 0.2516753100000000, 0.2639247300000000 ]
mass: 69.723000
- symbol: Ga # 61
coordinates: [ 0.2533231300000000, 0.7483246900000000, 0.7639247300000001 ]
mass: 69.723000
- symbol: Ga # 62
coordinates: [ 0.2466768700000000, 0.2483246900000000, 0.2639247300000000 ]
mass: 69.723000
- symbol: Ga # 63
coordinates: [ 0.7533231300000000, 0.7516753100000000, 0.7639247300000001 ]
mass: 69.723000
- symbol: Ga # 64
coordinates: [ 0.6117622800000000, 0.9944946400000000, 0.5143790800000000 ]
mass: 69.723000
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
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.