mp-23996-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.8820045500000004, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 7.8820045500000004, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 11.0193888599999994 ] # c
points:
- symbol: H # 1
coordinates: [ 0.1265439000000000, 0.7188692100000000, 0.6353472000000000 ]
mass: 1.007940
- symbol: H # 2
coordinates: [ 0.7669833000000000, 0.5369822200000000, 0.1320571400000000 ]
mass: 1.007940
- symbol: H # 3
coordinates: [ 0.3734561000000000, 0.7811307900000000, 0.1353472000000000 ]
mass: 1.007940
- symbol: H # 4
coordinates: [ 0.7188692100000000, 0.8734561000000000, 0.3646528000000000 ]
mass: 1.007940
- symbol: H # 5
coordinates: [ 0.7811307900000000, 0.6265439000000000, 0.8646528000000000 ]
mass: 1.007940
- symbol: H # 6
coordinates: [ 0.6265439000000000, 0.7811307900000000, 0.6353472000000000 ]
mass: 1.007940
- symbol: H # 7
coordinates: [ 0.2811307900000000, 0.8734561000000000, 0.8646528000000000 ]
mass: 1.007940
- symbol: H # 8
coordinates: [ 0.7188692100000000, 0.1265439000000000, 0.8646528000000000 ]
mass: 1.007940
- symbol: H # 9
coordinates: [ 0.3734561000000000, 0.2188692100000000, 0.6353472000000000 ]
mass: 1.007940
- symbol: H # 10
coordinates: [ 0.2330167000000000, 0.5369822200000000, 0.6320571400000000 ]
mass: 1.007940
- symbol: H # 11
coordinates: [ 0.7669833000000000, 0.4630177800000000, 0.6320571400000000 ]
mass: 1.007940
- symbol: H # 12
coordinates: [ 0.0369822200000000, 0.2669833000000000, 0.8679428600000000 ]
mass: 1.007940
- symbol: H # 13
coordinates: [ 0.9630177800000000, 0.7330167000000000, 0.8679428600000000 ]
mass: 1.007940
- symbol: H # 14
coordinates: [ 0.7330167000000000, 0.9630177800000000, 0.6320571400000000 ]
mass: 1.007940
- symbol: H # 15
coordinates: [ 0.4630177800000000, 0.7669833000000000, 0.8679428600000000 ]
mass: 1.007940
- symbol: H # 16
coordinates: [ 0.0369822200000000, 0.7330167000000000, 0.3679428600000000 ]
mass: 1.007940
- symbol: H # 17
coordinates: [ 0.6265439000000000, 0.2188692100000000, 0.1353472000000000 ]
mass: 1.007940
- symbol: H # 18
coordinates: [ 0.2669833000000000, 0.0369822200000000, 0.6320571400000000 ]
mass: 1.007940
- symbol: H # 19
coordinates: [ 0.8734561000000000, 0.2811307900000000, 0.6353472000000000 ]
mass: 1.007940
- symbol: H # 20
coordinates: [ 0.2188692100000000, 0.3734561000000000, 0.8646528000000000 ]
mass: 1.007940
- symbol: H # 21
coordinates: [ 0.2811307900000000, 0.1265439000000000, 0.3646528000000000 ]
mass: 1.007940
- symbol: H # 22
coordinates: [ 0.1265439000000000, 0.2811307900000000, 0.1353472000000000 ]
mass: 1.007940
- symbol: H # 23
coordinates: [ 0.7811307900000000, 0.3734561000000000, 0.3646528000000000 ]
mass: 1.007940
- symbol: H # 24
coordinates: [ 0.2188692100000000, 0.6265439000000000, 0.3646528000000000 ]
mass: 1.007940
- symbol: H # 25
coordinates: [ 0.8734561000000000, 0.7188692100000000, 0.1353472000000000 ]
mass: 1.007940
- symbol: H # 26
coordinates: [ 0.7330167000000000, 0.0369822200000000, 0.1320571400000000 ]
mass: 1.007940
- symbol: H # 27
coordinates: [ 0.2669833000000000, 0.9630177800000000, 0.1320571400000000 ]
mass: 1.007940
- symbol: H # 28
coordinates: [ 0.5369822200000000, 0.7669833000000000, 0.3679428600000000 ]
mass: 1.007940
- symbol: H # 29
coordinates: [ 0.4630177800000000, 0.2330167000000000, 0.3679428600000000 ]
mass: 1.007940
- symbol: H # 30
coordinates: [ 0.2330167000000000, 0.4630177800000000, 0.1320571400000000 ]
mass: 1.007940
- symbol: H # 31
coordinates: [ 0.9630177800000000, 0.2669833000000000, 0.3679428600000000 ]
mass: 1.007940
- symbol: H # 32
coordinates: [ 0.5369822200000000, 0.2330167000000000, 0.8679428600000000 ]
mass: 1.007940
- symbol: Be # 33
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 9.012182
- symbol: Be # 34
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 9.012182
- symbol: Be # 35
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 9.012182
- symbol: Be # 36
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 9.012182
- symbol: O # 37
coordinates: [ 0.9127896599999999, 0.8709222400000000, 0.4238574900000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.1401781100000000, 0.6042048700000000, 0.6733665300000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.8957951300000000, 0.6401781100000000, 0.8266334700000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.6401781100000000, 0.8957951300000000, 0.6733665300000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.3957951300000000, 0.8598218900000000, 0.8266334700000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.6042048700000000, 0.1401781100000000, 0.8266334700000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.3598218900000000, 0.1042048700000000, 0.6733665300000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.6290777600000000, 0.4127896600000000, 0.0761425100000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.8709222400000000, 0.0872103400000000, 0.5761425100000001 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.8598218900000000, 0.3957951300000000, 0.6733665300000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.5872103400000001, 0.6290777600000000, 0.9238574899999999 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.6290777600000000, 0.5872103400000001, 0.5761425100000001 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.5872103400000001, 0.3709222400000000, 0.4238574900000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.9127896599999999, 0.1290777600000000, 0.9238574899999999 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.8709222400000000, 0.9127896599999999, 0.0761425100000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.1042048700000000, 0.3598218900000000, 0.8266334700000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.4127896600000000, 0.3709222400000000, 0.9238574899999999 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.6401781100000000, 0.1042048700000000, 0.1733665300000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.3957951300000000, 0.1401781100000000, 0.3266334700000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.1401781100000000, 0.3957951300000000, 0.1733665300000000 ]
mass: 15.999400
- symbol: O # 57
coordinates: [ 0.8957951300000000, 0.3598218900000000, 0.3266334700000000 ]
mass: 15.999400
- symbol: O # 58
coordinates: [ 0.1042048700000000, 0.6401781100000000, 0.3266334700000000 ]
mass: 15.999400
- symbol: O # 59
coordinates: [ 0.8598218900000000, 0.6042048700000000, 0.1733665300000000 ]
mass: 15.999400
- symbol: O # 60
coordinates: [ 0.1290777600000000, 0.9127896599999999, 0.5761425100000001 ]
mass: 15.999400
- symbol: O # 61
coordinates: [ 0.3709222400000000, 0.5872103400000001, 0.0761425100000000 ]
mass: 15.999400
- symbol: O # 62
coordinates: [ 0.3598218900000000, 0.8957951300000000, 0.1733665300000000 ]
mass: 15.999400
- symbol: O # 63
coordinates: [ 0.0872103400000000, 0.1290777600000000, 0.4238574900000000 ]
mass: 15.999400
- symbol: O # 64
coordinates: [ 0.1290777600000000, 0.0872103400000000, 0.0761425100000000 ]
mass: 15.999400
- symbol: O # 65
coordinates: [ 0.0872103400000000, 0.8709222400000000, 0.9238574899999999 ]
mass: 15.999400
- symbol: O # 66
coordinates: [ 0.4127896600000000, 0.6290777600000000, 0.4238574900000000 ]
mass: 15.999400
- symbol: O # 67
coordinates: [ 0.3709222400000000, 0.4127896600000000, 0.5761425100000001 ]
mass: 15.999400
- symbol: O # 68
coordinates: [ 0.6042048700000000, 0.8598218900000000, 0.3266334700000000 ]
mass: 15.999400
- symbol: S # 69
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 32.065000
- symbol: S # 70
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 32.065000
- symbol: S # 71
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 32.065000
- symbol: S # 72
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 32.065000
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.