mp-6372-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.9771145499999996, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 9.9771145499999996, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 9.9771145499999996 ] # c
points:
- symbol: Be # 1
coordinates: [ 0.6270785500000000, 0.4620177600000000, 0.2716276300000000 ]
mass: 9.012182
- symbol: Be # 2
coordinates: [ 0.8729214500000000, 0.5379822399999999, 0.7716276300000000 ]
mass: 9.012182
- symbol: Be # 3
coordinates: [ 0.3729214500000000, 0.9620177600000001, 0.2283723700000000 ]
mass: 9.012182
- symbol: Be # 4
coordinates: [ 0.1270785500000000, 0.0379822400000000, 0.7283723700000000 ]
mass: 9.012182
- symbol: Be # 5
coordinates: [ 0.9620177600000001, 0.2283723700000000, 0.3729214500000000 ]
mass: 9.012182
- symbol: Be # 6
coordinates: [ 0.7283723700000000, 0.1270785500000000, 0.0379822400000000 ]
mass: 9.012182
- symbol: Be # 7
coordinates: [ 0.2283723700000000, 0.3729214500000000, 0.9620177600000001 ]
mass: 9.012182
- symbol: Be # 8
coordinates: [ 0.5379822399999999, 0.7716276300000000, 0.8729214500000000 ]
mass: 9.012182
- symbol: Be # 9
coordinates: [ 0.7716276300000000, 0.8729214500000000, 0.5379822399999999 ]
mass: 9.012182
- symbol: Be # 10
coordinates: [ 0.0379822400000000, 0.7283723700000000, 0.1270785500000000 ]
mass: 9.012182
- symbol: Be # 11
coordinates: [ 0.4620177600000000, 0.2716276300000000, 0.6270785500000000 ]
mass: 9.012182
- symbol: Be # 12
coordinates: [ 0.2716276300000000, 0.6270785500000000, 0.4620177600000000 ]
mass: 9.012182
- symbol: F # 13
coordinates: [ 0.4191014600000000, 0.6566616900000000, 0.4959536200000000 ]
mass: 18.998403
- symbol: F # 14
coordinates: [ 0.4252993100000000, 0.8158669600000000, 0.2414594900000000 ]
mass: 18.998403
- symbol: F # 15
coordinates: [ 0.0747006900000000, 0.1841330400000000, 0.7414594900000000 ]
mass: 18.998403
- symbol: F # 16
coordinates: [ 0.8158669600000000, 0.2414594900000000, 0.4252993100000000 ]
mass: 18.998403
- symbol: F # 17
coordinates: [ 0.9761668500000000, 0.4423080300000000, 0.7030652200000000 ]
mass: 18.998403
- symbol: F # 18
coordinates: [ 0.5238331500000000, 0.5576919700000000, 0.2030652200000000 ]
mass: 18.998403
- symbol: F # 19
coordinates: [ 0.2030652200000000, 0.5238331500000000, 0.5576919700000000 ]
mass: 18.998403
- symbol: F # 20
coordinates: [ 0.5576919700000000, 0.2030652200000000, 0.5238331500000000 ]
mass: 18.998403
- symbol: F # 21
coordinates: [ 0.9423080300000000, 0.7969347800000000, 0.0238331500000000 ]
mass: 18.998403
- symbol: F # 22
coordinates: [ 0.7030652200000000, 0.9761668500000000, 0.4423080300000000 ]
mass: 18.998403
- symbol: F # 23
coordinates: [ 0.4423080300000000, 0.7030652200000000, 0.9761668500000000 ]
mass: 18.998403
- symbol: F # 24
coordinates: [ 0.2969347800000000, 0.4761668500000000, 0.0576919700000000 ]
mass: 18.998403
- symbol: F # 25
coordinates: [ 0.7969347800000000, 0.0238331500000000, 0.9423080300000000 ]
mass: 18.998403
- symbol: F # 26
coordinates: [ 0.0576919700000000, 0.2969347800000000, 0.4761668500000000 ]
mass: 18.998403
- symbol: F # 27
coordinates: [ 0.0238331500000000, 0.9423080300000000, 0.7969347800000000 ]
mass: 18.998403
- symbol: F # 28
coordinates: [ 0.4761668500000000, 0.0576919700000000, 0.2969347800000000 ]
mass: 18.998403
- symbol: F # 29
coordinates: [ 0.6566616900000000, 0.4959536200000000, 0.4191014600000000 ]
mass: 18.998403
- symbol: F # 30
coordinates: [ 0.9252993100000000, 0.6841330400000000, 0.7585405100000000 ]
mass: 18.998403
- symbol: F # 31
coordinates: [ 0.4959536200000000, 0.4191014600000000, 0.6566616900000000 ]
mass: 18.998403
- symbol: F # 32
coordinates: [ 0.0040463800000000, 0.5808985400000000, 0.1566616900000000 ]
mass: 18.998403
- symbol: F # 33
coordinates: [ 0.9191014600000000, 0.8433383100000000, 0.5040463800000000 ]
mass: 18.998403
- symbol: F # 34
coordinates: [ 0.5040463800000000, 0.9191014600000000, 0.8433383100000000 ]
mass: 18.998403
- symbol: F # 35
coordinates: [ 0.0808985400000000, 0.3433383100000000, 0.9959536200000000 ]
mass: 18.998403
- symbol: F # 36
coordinates: [ 0.5808985400000000, 0.1566616900000000, 0.0040463800000000 ]
mass: 18.998403
- symbol: F # 37
coordinates: [ 0.9959536200000000, 0.0808985400000000, 0.3433383100000000 ]
mass: 18.998403
- symbol: F # 38
coordinates: [ 0.1566616900000000, 0.0040463800000000, 0.5808985400000000 ]
mass: 18.998403
- symbol: F # 39
coordinates: [ 0.3433383100000000, 0.9959536200000000, 0.0808985400000000 ]
mass: 18.998403
- symbol: F # 40
coordinates: [ 0.8433383100000000, 0.5040463800000000, 0.9191014600000000 ]
mass: 18.998403
- symbol: F # 41
coordinates: [ 0.7589204300000000, 0.4864306300000000, 0.1923863400000000 ]
mass: 18.998403
- symbol: F # 42
coordinates: [ 0.1923863400000000, 0.7589204300000000, 0.4864306300000000 ]
mass: 18.998403
- symbol: F # 43
coordinates: [ 0.4864306300000000, 0.1923863400000000, 0.7589204300000000 ]
mass: 18.998403
- symbol: F # 44
coordinates: [ 0.0135693700000000, 0.8076136600000000, 0.2589204300000000 ]
mass: 18.998403
- symbol: F # 45
coordinates: [ 0.6923863400000000, 0.7410795700000000, 0.5135693700000000 ]
mass: 18.998403
- symbol: F # 46
coordinates: [ 0.5135693700000000, 0.6923863400000000, 0.7410795700000000 ]
mass: 18.998403
- symbol: F # 47
coordinates: [ 0.3076136600000000, 0.2410795700000000, 0.9864306300000000 ]
mass: 18.998403
- symbol: F # 48
coordinates: [ 0.8076136600000000, 0.2589204300000000, 0.0135693700000000 ]
mass: 18.998403
- symbol: F # 49
coordinates: [ 0.9864306300000000, 0.3076136600000000, 0.2410795700000000 ]
mass: 18.998403
- symbol: F # 50
coordinates: [ 0.2589204300000000, 0.0135693700000000, 0.8076136600000000 ]
mass: 18.998403
- symbol: F # 51
coordinates: [ 0.2410795700000000, 0.9864306300000000, 0.3076136600000000 ]
mass: 18.998403
- symbol: F # 52
coordinates: [ 0.7410795700000000, 0.5135693700000000, 0.6923863400000000 ]
mass: 18.998403
- symbol: F # 53
coordinates: [ 0.5747006900000000, 0.3158669600000000, 0.2585405100000000 ]
mass: 18.998403
- symbol: F # 54
coordinates: [ 0.2585405100000000, 0.5747006900000000, 0.3158669600000000 ]
mass: 18.998403
- symbol: F # 55
coordinates: [ 0.3158669600000000, 0.2585405100000000, 0.5747006900000000 ]
mass: 18.998403
- symbol: F # 56
coordinates: [ 0.1841330400000000, 0.7414594900000000, 0.0747006900000000 ]
mass: 18.998403
- symbol: F # 57
coordinates: [ 0.7585405100000000, 0.9252993100000000, 0.6841330400000000 ]
mass: 18.998403
- symbol: F # 58
coordinates: [ 0.7414594900000000, 0.0747006900000000, 0.1841330400000000 ]
mass: 18.998403
- symbol: F # 59
coordinates: [ 0.2414594900000000, 0.4252993100000000, 0.8158669600000000 ]
mass: 18.998403
- symbol: F # 60
coordinates: [ 0.6841330400000000, 0.7585405100000000, 0.9252993100000000 ]
mass: 18.998403
- symbol: K # 61
coordinates: [ 0.0626274900000000, 0.0626274900000000, 0.0626274900000000 ]
mass: 39.098300
- symbol: K # 62
coordinates: [ 0.4373725100000000, 0.9373725100000000, 0.5626274900000000 ]
mass: 39.098300
- symbol: K # 63
coordinates: [ 0.5626274900000000, 0.4373725100000000, 0.9373725100000000 ]
mass: 39.098300
- symbol: K # 64
coordinates: [ 0.9373725100000000, 0.5626274900000000, 0.4373725100000000 ]
mass: 39.098300
- symbol: K # 65
coordinates: [ 0.2969165800000000, 0.2969165800000000, 0.2969165800000000 ]
mass: 39.098300
- symbol: K # 66
coordinates: [ 0.2030834200000000, 0.7030834200000000, 0.7969165800000000 ]
mass: 39.098300
- symbol: K # 67
coordinates: [ 0.7969165800000000, 0.2030834200000000, 0.7030834200000000 ]
mass: 39.098300
- symbol: K # 68
coordinates: [ 0.7030834200000000, 0.7969165800000000, 0.2030834200000000 ]
mass: 39.098300
- symbol: Zn # 69
coordinates: [ 0.5842940100000000, 0.5842940100000000, 0.5842940100000000 ]
mass: 65.409000
- symbol: Zn # 70
coordinates: [ 0.9157059900000000, 0.4157059900000000, 0.0842940100000000 ]
mass: 65.409000
- symbol: Zn # 71
coordinates: [ 0.0842940100000000, 0.9157059900000000, 0.4157059900000000 ]
mass: 65.409000
- symbol: Zn # 72
coordinates: [ 0.4157059900000000, 0.0842940100000000, 0.9157059900000000 ]
mass: 65.409000
- symbol: Zn # 73
coordinates: [ 0.8489327200000000, 0.8489327200000000, 0.8489327200000000 ]
mass: 65.409000
- symbol: Zn # 74
coordinates: [ 0.6510672800000000, 0.1510672800000000, 0.3489327200000000 ]
mass: 65.409000
- symbol: Zn # 75
coordinates: [ 0.3489327200000000, 0.6510672800000000, 0.1510672800000000 ]
mass: 65.409000
- symbol: Zn # 76
coordinates: [ 0.1510672800000000, 0.3489327200000000, 0.6510672800000000 ]
mass: 65.409000
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
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.