R3 (146)¶

Date page updated: 2018-4-17
Space group type: R3 (146) / R 3
Number of formula units (Z): 27
Phonon raw data: mp-667-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-667/
Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.
POSCAR.yaml¶

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:
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  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 ]
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- 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 ]
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- 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 ]
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- symbol: Tl # 60
  coordinates: [  0.1054762300000000,  0.8640448800000000,  0.2357785500000000 ]
  mass: 204.383300
- symbol: Tl # 61
  coordinates: [  0.4647299200000000,  0.2598348600000000,  0.2546876700000000 ]
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- symbol: Tl # 62
  coordinates: [  0.7951049300000000,  0.5352700800000000,  0.2546876700000000 ]
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- symbol: Tl # 63
  coordinates: [  0.7401651400000000,  0.2048950700000000,  0.2546876700000000 ]
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- symbol: Tl # 64
  coordinates: [  0.8643348000000000,  0.7580829800000000,  0.1061595600000000 ]
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- symbol: Tl # 65
  coordinates: [  0.2419170200000000,  0.1062518100000000,  0.1061595600000000 ]
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- symbol: Tl # 66
  coordinates: [  0.8937481900000001,  0.1356652000000000,  0.1061595600000000 ]
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- symbol: Tl # 67
  coordinates: [  0.5414551700000000,  0.1279536600000000,  0.7518726700000000 ]
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- symbol: Tl # 68
  coordinates: [  0.8720463400000000,  0.4135015100000000,  0.7518726700000000 ]
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- symbol: Tl # 69
  coordinates: [  0.5864984900000000,  0.4585448300000000,  0.7518726700000000 ]
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- symbol: Tl # 70
  coordinates: [  0.5388463999999999,  0.1310998900000000,  0.0860947200000000 ]
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- symbol: Tl # 71
  coordinates: [  0.8689001100000000,  0.4077465200000000,  0.0860947200000000 ]
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- symbol: Tl # 72
  coordinates: [  0.5922534800000000,  0.4611536000000000,  0.0860947200000000 ]
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- symbol: Tl # 73
  coordinates: [  0.4269562400000000,  0.2354170800000000,  0.8989375100000000 ]
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- symbol: Tl # 74
  coordinates: [  0.8084608400000000,  0.5730437600000000,  0.8989375100000000 ]
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- symbol: Tl # 75
  coordinates: [  0.7645829200000001,  0.1915391600000000,  0.8989375100000000 ]
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- symbol: Tl # 76
  coordinates: [  0.4252353100000000,  0.2278571100000000,  0.5691118800000000 ]
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- symbol: Tl # 77
  coordinates: [  0.8026217900000000,  0.5747646900000000,  0.5691118800000000 ]
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- symbol: Tl # 78
  coordinates: [  0.7721428900000000,  0.1973782100000000,  0.5691118800000000 ]
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- symbol: Tl # 79
  coordinates: [  0.1313965900000000,  0.5931682000000000,  0.5880210000000000 ]
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- 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
Citation¶

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.
License¶

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.