mp-14260-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 14.0008320099999999, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 10.6661596500000009, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 9.9963519800000000 ] # c
points:
- symbol: O # 1
coordinates: [ 0.0000000000000000, 0.5378231800000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.5000000000000000, 0.4621768200000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.0000000000000000, 0.4621768200000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.5000000000000000, 0.5378231800000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.3503548000000000, 0.5675738800000000, 0.1605876500000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.1496452000000000, 0.4324261200000000, 0.1605876500000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.6496452000000000, 0.5675738800000000, 0.3394123500000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.8503548000000000, 0.4324261200000000, 0.3394123500000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.6496452000000000, 0.4324261200000000, 0.8394123500000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.8503548000000000, 0.5675738800000000, 0.8394123500000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.3503548000000000, 0.4324261200000000, 0.6605876500000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.1496452000000000, 0.5675738800000000, 0.6605876500000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1525378900000000, 0.5622579900000000, 0.3790580900000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.3474621100000000, 0.4377420100000000, 0.3790580900000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.8474621100000000, 0.5622579900000000, 0.1209419100000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.6525378900000000, 0.4377420100000000, 0.1209419100000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.8474621100000000, 0.4377420100000000, 0.6209419100000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6525378900000000, 0.5622579900000000, 0.6209419100000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.1525378900000000, 0.4377420100000000, 0.8790580900000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.3474621100000000, 0.5622579900000000, 0.8790580900000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.4349512500000000, 0.6475165200000000, 0.3663611600000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.0650487500000000, 0.3524834800000000, 0.3663611600000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.5650487500000000, 0.6475165200000000, 0.1336388400000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.9349512500000000, 0.3524834800000000, 0.1336388400000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.5650487500000000, 0.3524834800000000, 0.6336388400000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.9349512500000000, 0.6475165200000000, 0.6336388400000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.4349512500000000, 0.3524834800000000, 0.8663611600000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.7978054300000000, 0.3185786900000000, 0.9704634100000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.0650487500000000, 0.6475165200000000, 0.8663611600000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.0537523300000000, 0.1755857500000000, 0.5269375500000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.5537523300000000, 0.8244142500000000, 0.9730624500000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.9462476700000000, 0.1755857500000000, 0.9730624500000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.5537523300000000, 0.1755857500000000, 0.4730624500000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.9462476700000000, 0.8244142500000000, 0.4730624500000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.4462476700000000, 0.1755857500000000, 0.0269375500000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.0537523300000000, 0.8244142500000000, 0.0269375500000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.2021945700000000, 0.6814213099999999, 0.0295365900000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.2978054300000000, 0.3185786900000000, 0.0295365900000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.7978054300000000, 0.6814213099999999, 0.4704634100000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.7021945700000000, 0.3185786900000000, 0.4704634100000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.2500000000000000, 0.0000000000000000, 0.7071145800000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.7500000000000000, 0.0000000000000000, 0.7928854200000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.7500000000000000, 0.0000000000000000, 0.2928854200000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.2500000000000000, 0.0000000000000000, 0.2071145800000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.0917057500000000, 0.9154171200000000, 0.6407330100000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.4082942500000000, 0.0845828800000000, 0.6407330100000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.9082942500000000, 0.9154171200000000, 0.8592669900000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.5917057500000000, 0.0845828800000000, 0.8592669900000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.9082942500000000, 0.0845828800000000, 0.3592669900000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.5917057500000000, 0.9154171200000000, 0.3592669900000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.0917057500000000, 0.0845828800000000, 0.1407330100000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.4082942500000000, 0.9154171200000000, 0.1407330100000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.3937550800000000, 0.9534692200000000, 0.8582449400000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.1062449200000000, 0.0465307800000000, 0.8582449400000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.6062449200000000, 0.9534692200000000, 0.6417550600000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.8937550800000000, 0.0465307800000000, 0.6417550600000000 ]
mass: 15.999400
- symbol: O # 57
coordinates: [ 0.6062449200000000, 0.0465307800000000, 0.1417550600000000 ]
mass: 15.999400
- symbol: O # 58
coordinates: [ 0.8937550800000000, 0.9534692200000000, 0.1417550600000000 ]
mass: 15.999400
- symbol: O # 59
coordinates: [ 0.3937550800000000, 0.0465307800000000, 0.3582449400000000 ]
mass: 15.999400
- symbol: O # 60
coordinates: [ 0.1062449200000000, 0.9534692200000000, 0.3582449400000000 ]
mass: 15.999400
- symbol: O # 61
coordinates: [ 0.1800584100000000, 0.8290463400000000, 0.8407754200000001 ]
mass: 15.999400
- symbol: O # 62
coordinates: [ 0.3199415900000000, 0.1709536600000000, 0.8407754200000001 ]
mass: 15.999400
- symbol: O # 63
coordinates: [ 0.8199415900000000, 0.8290463400000000, 0.6592245799999999 ]
mass: 15.999400
- symbol: O # 64
coordinates: [ 0.6800584100000000, 0.1709536600000000, 0.6592245799999999 ]
mass: 15.999400
- symbol: O # 65
coordinates: [ 0.8199415900000000, 0.1709536600000000, 0.1592245800000000 ]
mass: 15.999400
- symbol: O # 66
coordinates: [ 0.6800584100000000, 0.8290463400000000, 0.1592245800000000 ]
mass: 15.999400
- symbol: O # 67
coordinates: [ 0.1800584100000000, 0.1709536600000000, 0.3407754200000000 ]
mass: 15.999400
- symbol: O # 68
coordinates: [ 0.3199415900000000, 0.8290463400000000, 0.3407754200000000 ]
mass: 15.999400
- symbol: O # 69
coordinates: [ 0.2978054300000000, 0.6814213099999999, 0.5295365900000000 ]
mass: 15.999400
- symbol: O # 70
coordinates: [ 0.2021945700000000, 0.3185786900000000, 0.5295365900000000 ]
mass: 15.999400
- symbol: O # 71
coordinates: [ 0.7021945700000000, 0.6814213099999999, 0.9704634100000000 ]
mass: 15.999400
- symbol: O # 72
coordinates: [ 0.4462476700000000, 0.8244142500000000, 0.5269375500000000 ]
mass: 15.999400
- symbol: P # 73
coordinates: [ 0.3989485300000000, 0.5250226500000000, 0.2856222800000000 ]
mass: 30.973762
- symbol: P # 74
coordinates: [ 0.1010514700000000, 0.4749773500000000, 0.2856222800000000 ]
mass: 30.973762
- symbol: P # 75
coordinates: [ 0.6010514700000000, 0.5250226500000000, 0.2143777200000000 ]
mass: 30.973762
- symbol: P # 76
coordinates: [ 0.8989485300000000, 0.4749773500000000, 0.2143777200000000 ]
mass: 30.973762
- symbol: P # 77
coordinates: [ 0.6010514700000000, 0.4749773500000000, 0.7143777200000000 ]
mass: 30.973762
- symbol: P # 78
coordinates: [ 0.8989485300000000, 0.5250226500000000, 0.7143777200000000 ]
mass: 30.973762
- symbol: P # 79
coordinates: [ 0.3989485300000000, 0.4749773500000000, 0.7856222800000000 ]
mass: 30.973762
- symbol: P # 80
coordinates: [ 0.1010514700000000, 0.5250226500000000, 0.7856222800000000 ]
mass: 30.973762
- symbol: P # 81
coordinates: [ 0.3744935300000000, 0.7472067400000000, 0.4523347300000000 ]
mass: 30.973762
- symbol: P # 82
coordinates: [ 0.1255064700000000, 0.2527932600000000, 0.4523347300000000 ]
mass: 30.973762
- symbol: P # 83
coordinates: [ 0.6255064700000000, 0.7472067400000000, 0.0476652700000000 ]
mass: 30.973762
- symbol: P # 84
coordinates: [ 0.8744935300000000, 0.2527932600000000, 0.0476652700000000 ]
mass: 30.973762
- symbol: P # 85
coordinates: [ 0.6255064700000000, 0.2527932600000000, 0.5476652700000000 ]
mass: 30.973762
- symbol: P # 86
coordinates: [ 0.8744935300000000, 0.7472067400000000, 0.5476652700000000 ]
mass: 30.973762
- symbol: P # 87
coordinates: [ 0.3744935300000000, 0.2527932600000000, 0.9523347300000000 ]
mass: 30.973762
- symbol: P # 88
coordinates: [ 0.1255064700000000, 0.7472067400000000, 0.9523347300000000 ]
mass: 30.973762
- symbol: P # 89
coordinates: [ 0.3516727000000000, 0.9540666200000000, 0.2616301100000000 ]
mass: 30.973762
- symbol: P # 90
coordinates: [ 0.1483273000000000, 0.0459333800000000, 0.2616301100000000 ]
mass: 30.973762
- symbol: P # 91
coordinates: [ 0.6483273000000001, 0.9540666200000000, 0.2383698900000000 ]
mass: 30.973762
- symbol: P # 92
coordinates: [ 0.8516726999999999, 0.0459333800000000, 0.2383698900000000 ]
mass: 30.973762
- symbol: P # 93
coordinates: [ 0.6483273000000001, 0.0459333800000000, 0.7383698900000000 ]
mass: 30.973762
- symbol: P # 94
coordinates: [ 0.8516726999999999, 0.9540666200000000, 0.7383698900000000 ]
mass: 30.973762
- symbol: P # 95
coordinates: [ 0.3516727000000000, 0.0459333800000000, 0.7616301100000000 ]
mass: 30.973762
- symbol: P # 96
coordinates: [ 0.1483273000000000, 0.9540666200000000, 0.7616301100000000 ]
mass: 30.973762
- symbol: Zn # 97
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 65.409000
- symbol: Zn # 98
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 65.409000
- symbol: Zn # 99
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 65.409000
- symbol: Zn # 100
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 65.409000
- symbol: Zn # 101
coordinates: [ 0.2500000000000000, 0.5000000000000000, 0.0332651000000000 ]
mass: 65.409000
- symbol: Zn # 102
coordinates: [ 0.7500000000000000, 0.5000000000000000, 0.4667349000000000 ]
mass: 65.409000
- symbol: Zn # 103
coordinates: [ 0.7500000000000000, 0.5000000000000000, 0.9667349000000000 ]
mass: 65.409000
- symbol: Zn # 104
coordinates: [ 0.2500000000000000, 0.5000000000000000, 0.5332651000000000 ]
mass: 65.409000
- symbol: Ag # 105
coordinates: [ 0.1242750100000000, 0.7520951200000000, 0.4834414300000000 ]
mass: 107.868200
- symbol: Ag # 106
coordinates: [ 0.3757249900000000, 0.2479048800000000, 0.4834414300000000 ]
mass: 107.868200
- symbol: Ag # 107
coordinates: [ 0.8757249900000000, 0.7520951200000000, 0.0165585700000000 ]
mass: 107.868200
- symbol: Ag # 108
coordinates: [ 0.6242750100000000, 0.2479048800000000, 0.0165585700000000 ]
mass: 107.868200
- symbol: Ag # 109
coordinates: [ 0.8757249900000000, 0.2479048800000000, 0.5165585700000001 ]
mass: 107.868200
- symbol: Ag # 110
coordinates: [ 0.6242750100000000, 0.7520951200000000, 0.5165585700000001 ]
mass: 107.868200
- symbol: Ag # 111
coordinates: [ 0.1242750100000000, 0.2479048800000000, 0.9834414299999999 ]
mass: 107.868200
- symbol: Ag # 112
coordinates: [ 0.3757249900000000, 0.7520951200000000, 0.9834414299999999 ]
mass: 107.868200
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
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104
- 105
- 106
- 107
- 108
- 109
- 110
- 111
- 112
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.