mp-667-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 12.0841852099999993, -0.0000008800000000, 0.0000000000000000 ] # a
- [ -6.0420918300000004, 10.4652118099999996, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 17.6977176199999988 ] # c
points:
- symbol: S # 1
coordinates: [ 0.3427570600000000, 0.0096004200000000, 0.3132409100000000 ]
mass: 32.065000
- symbol: S # 2
coordinates: [ 0.6668433600000000, 0.6572429400000001, 0.3132409100000000 ]
mass: 32.065000
- symbol: S # 3
coordinates: [ 0.9903995799999999, 0.3331566400000000, 0.3132409100000000 ]
mass: 32.065000
- symbol: S # 4
coordinates: [ 0.3420215500000000, 0.3432314300000000, 0.0274373900000000 ]
mass: 32.065000
- symbol: S # 5
coordinates: [ 0.0012099000000000, 0.6579784500000000, 0.0274373900000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.6567685700000000, 0.9987901000000000, 0.0274373900000000 ]
mass: 32.065000
- symbol: S # 7
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.3069651200000000 ]
mass: 32.065000
- symbol: S # 8
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9746193200000000 ]
mass: 32.065000
- symbol: S # 9
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.7013885000000000 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.0094237300000000, 0.3429337500000000, 0.6465742400000000 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.3335100200000000, 0.9905762700000000, 0.6465742400000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.6570662500000000, 0.6664899800000000, 0.6465742400000000 ]
mass: 32.065000
- symbol: S # 13
coordinates: [ 0.0086882200000000, 0.6765647600000000, 0.3607707300000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.6678765600000000, 0.9913117800000000, 0.3607707300000000 ]
mass: 32.065000
- symbol: S # 15
coordinates: [ 0.3234352400000000, 0.3321234400000000, 0.3607707300000000 ]
mass: 32.065000
- symbol: S # 16
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6402984500000000 ]
mass: 32.065000
- symbol: S # 17
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3079526600000000 ]
mass: 32.065000
- symbol: S # 18
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0347218400000000 ]
mass: 32.065000
- symbol: S # 19
coordinates: [ 0.6760904000000000, 0.6762670800000000, 0.9799075700000000 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ 0.0001766900000000, 0.3239096000000000, 0.9799075700000000 ]
mass: 32.065000
- symbol: S # 21
coordinates: [ 0.3237329200000000, 0.9998233100000000, 0.9799075700000000 ]
mass: 32.065000
- symbol: S # 22
coordinates: [ 0.6753548800000000, 0.0098980900000000, 0.6941040600000000 ]
mass: 32.065000
- symbol: S # 23
coordinates: [ 0.3345432300000000, 0.3246451200000000, 0.6941040600000000 ]
mass: 32.065000
- symbol: S # 24
coordinates: [ 0.9901019100000000, 0.6654567700000000, 0.6941040600000000 ]
mass: 32.065000
- symbol: S # 25
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9736317900000000 ]
mass: 32.065000
- symbol: S # 26
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.6412859900000000 ]
mass: 32.065000
- symbol: S # 27
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3680551700000000 ]
mass: 32.065000
- symbol: Tl # 28
coordinates: [ 0.5310014700000000, 0.0914163200000000, 0.4394928900000000 ]
mass: 204.383300
- symbol: Tl # 29
coordinates: [ 0.9085836800000000, 0.4395851400000000, 0.4394928900000000 ]
mass: 204.383300
- symbol: Tl # 30
coordinates: [ 0.5604148600000000, 0.4689985300000000, 0.4394928900000000 ]
mass: 204.383300
- symbol: Tl # 31
coordinates: [ 0.2081218300000000, 0.4612869900000000, 0.0852060100000000 ]
mass: 204.383300
- symbol: Tl # 32
coordinates: [ 0.5387130100000000, 0.7468348400000000, 0.0852060100000000 ]
mass: 204.383300
- symbol: Tl # 33
coordinates: [ 0.2531651600000000, 0.7918781700000000, 0.0852060100000000 ]
mass: 204.383300
- symbol: Tl # 34
coordinates: [ 0.2055130700000000, 0.4644332200000000, 0.4194280600000000 ]
mass: 204.383300
- symbol: Tl # 35
coordinates: [ 0.5355667800000000, 0.7410798600000000, 0.4194280600000000 ]
mass: 204.383300
- symbol: Tl # 36
coordinates: [ 0.2589201400000000, 0.7944869300000000, 0.4194280600000000 ]
mass: 204.383300
- symbol: Tl # 37
coordinates: [ 0.0936229100000000, 0.5687504100000000, 0.2322708400000000 ]
mass: 204.383300
- symbol: Tl # 38
coordinates: [ 0.4751275100000000, 0.9063770900000000, 0.2322708400000000 ]
mass: 204.383300
- symbol: Tl # 39
coordinates: [ 0.4312495900000000, 0.5248724900000000, 0.2322708400000000 ]
mass: 204.383300
- symbol: Tl # 40
coordinates: [ 0.0919019700000000, 0.5611904400000000, 0.9024452200000000 ]
mass: 204.383300
- symbol: Tl # 41
coordinates: [ 0.4692884600000000, 0.9080980300000000, 0.9024452200000000 ]
mass: 204.383300
- symbol: Tl # 42
coordinates: [ 0.4388095600000000, 0.5307115400000000, 0.9024452200000000 ]
mass: 204.383300
- symbol: Tl # 43
coordinates: [ 0.7980632600000001, 0.9265015300000000, 0.9213543300000000 ]
mass: 204.383300
- symbol: Tl # 44
coordinates: [ 0.1284382600000000, 0.2019367400000000, 0.9213543300000000 ]
mass: 204.383300
- symbol: Tl # 45
coordinates: [ 0.0734984700000000, 0.8715617400000000, 0.9213543300000000 ]
mass: 204.383300
- symbol: Tl # 46
coordinates: [ 0.1976681400000000, 0.4247496500000000, 0.7728262299999999 ]
mass: 204.383300
- symbol: Tl # 47
coordinates: [ 0.5752503500000000, 0.7729184800000000, 0.7728262299999999 ]
mass: 204.383300
- symbol: Tl # 48
coordinates: [ 0.2270815200000000, 0.8023318600000000, 0.7728262299999999 ]
mass: 204.383300
- symbol: Tl # 49
coordinates: [ 0.8747885000000000, 0.7946203300000000, 0.4185393400000000 ]
mass: 204.383300
- symbol: Tl # 50
coordinates: [ 0.2053796700000000, 0.0801681700000000, 0.4185393400000000 ]
mass: 204.383300
- symbol: Tl # 51
coordinates: [ 0.9198318300000000, 0.1252115000000000, 0.4185393400000000 ]
mass: 204.383300
- symbol: Tl # 52
coordinates: [ 0.8721797400000000, 0.7977665600000000, 0.7527613900000000 ]
mass: 204.383300
- symbol: Tl # 53
coordinates: [ 0.2022334400000000, 0.0744131900000000, 0.7527613900000000 ]
mass: 204.383300
- symbol: Tl # 54
coordinates: [ 0.9255868100000000, 0.1278202600000000, 0.7527613900000000 ]
mass: 204.383300
- symbol: Tl # 55
coordinates: [ 0.7602895700000000, 0.9020837500000000, 0.5656041700000000 ]
mass: 204.383300
- symbol: Tl # 56
coordinates: [ 0.1417941700000000, 0.2397104300000000, 0.5656041700000000 ]
mass: 204.383300
- symbol: Tl # 57
coordinates: [ 0.0979162500000000, 0.8582058299999999, 0.5656041700000000 ]
mass: 204.383300
- symbol: Tl # 58
coordinates: [ 0.7585686400000000, 0.8945237700000001, 0.2357785500000000 ]
mass: 204.383300
- symbol: Tl # 59
coordinates: [ 0.1359551200000000, 0.2414313600000000, 0.2357785500000000 ]
mass: 204.383300
- symbol: Tl # 60
coordinates: [ 0.1054762300000000, 0.8640448800000000, 0.2357785500000000 ]
mass: 204.383300
- symbol: Tl # 61
coordinates: [ 0.4647299200000000, 0.2598348600000000, 0.2546876700000000 ]
mass: 204.383300
- symbol: Tl # 62
coordinates: [ 0.7951049300000000, 0.5352700800000000, 0.2546876700000000 ]
mass: 204.383300
- symbol: Tl # 63
coordinates: [ 0.7401651400000000, 0.2048950700000000, 0.2546876700000000 ]
mass: 204.383300
- symbol: Tl # 64
coordinates: [ 0.8643348000000000, 0.7580829800000000, 0.1061595600000000 ]
mass: 204.383300
- symbol: Tl # 65
coordinates: [ 0.2419170200000000, 0.1062518100000000, 0.1061595600000000 ]
mass: 204.383300
- symbol: Tl # 66
coordinates: [ 0.8937481900000001, 0.1356652000000000, 0.1061595600000000 ]
mass: 204.383300
- symbol: Tl # 67
coordinates: [ 0.5414551700000000, 0.1279536600000000, 0.7518726700000000 ]
mass: 204.383300
- symbol: Tl # 68
coordinates: [ 0.8720463400000000, 0.4135015100000000, 0.7518726700000000 ]
mass: 204.383300
- symbol: Tl # 69
coordinates: [ 0.5864984900000000, 0.4585448300000000, 0.7518726700000000 ]
mass: 204.383300
- symbol: Tl # 70
coordinates: [ 0.5388463999999999, 0.1310998900000000, 0.0860947200000000 ]
mass: 204.383300
- symbol: Tl # 71
coordinates: [ 0.8689001100000000, 0.4077465200000000, 0.0860947200000000 ]
mass: 204.383300
- symbol: Tl # 72
coordinates: [ 0.5922534800000000, 0.4611536000000000, 0.0860947200000000 ]
mass: 204.383300
- symbol: Tl # 73
coordinates: [ 0.4269562400000000, 0.2354170800000000, 0.8989375100000000 ]
mass: 204.383300
- symbol: Tl # 74
coordinates: [ 0.8084608400000000, 0.5730437600000000, 0.8989375100000000 ]
mass: 204.383300
- symbol: Tl # 75
coordinates: [ 0.7645829200000001, 0.1915391600000000, 0.8989375100000000 ]
mass: 204.383300
- symbol: Tl # 76
coordinates: [ 0.4252353100000000, 0.2278571100000000, 0.5691118800000000 ]
mass: 204.383300
- symbol: Tl # 77
coordinates: [ 0.8026217900000000, 0.5747646900000000, 0.5691118800000000 ]
mass: 204.383300
- symbol: Tl # 78
coordinates: [ 0.7721428900000000, 0.1973782100000000, 0.5691118800000000 ]
mass: 204.383300
- symbol: Tl # 79
coordinates: [ 0.1313965900000000, 0.5931682000000000, 0.5880210000000000 ]
mass: 204.383300
- symbol: Tl # 80
coordinates: [ 0.4617715900000000, 0.8686034100000000, 0.5880210000000000 ]
mass: 204.383300
- symbol: Tl # 81
coordinates: [ 0.4068318000000000, 0.5382284100000000, 0.5880210000000000 ]
mass: 204.383300
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
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.