Materials id 27229 / Sb6S2O15 / Ccc2 (37)

Phonon band structure

../../_images/mp-27229-band.png

Phonon DOS

../../_images/mp-27229-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-27229-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [    12.1619865500000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    18.7986258399999997,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     5.8301060400000004 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.5740035100000001,  0.9137655700000000,  0.3321389900000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.4259964900000000,  0.0862344300000000,  0.3321389900000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.4259964900000000,  0.9137655700000000,  0.8321389900000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.5740035100000001,  0.0862344300000000,  0.8321389900000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.5554433900000000,  0.7845733900000000,  0.2803807400000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.4445566100000000,  0.2154266100000000,  0.2803807400000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.4445566100000000,  0.7845733900000000,  0.7803807400000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.5554433900000000,  0.2154266100000000,  0.7803807400000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.7190182000000001,  0.8450242200000000,  0.1535476200000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.2809818000000000,  0.1549757800000000,  0.1535476200000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.2809818000000000,  0.8450242200000000,  0.6535476200000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.7190182000000001,  0.1549757800000000,  0.6535476200000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1561397700000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6561397700000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.7576789700000000,  0.0016123900000000,  0.1182712800000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.2423210300000000,  0.9983876100000000,  0.1182712800000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.2423210300000000,  0.0016123900000000,  0.6182712800000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.7576789700000000,  0.9983876100000000,  0.6182712800000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.1542749500000000,  0.1024880600000000,  0.8292701400000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.8457250500000000,  0.8975119400000000,  0.8292701400000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.8457250500000000,  0.1024880600000000,  0.3292701400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.1542749500000000,  0.8975119400000000,  0.3292701400000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.4915506500000000,  0.6640039200000000,  0.1082302200000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.5084493500000000,  0.3359960800000000,  0.1082302200000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5084493500000000,  0.6640039200000000,  0.6082302200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.4915506500000000,  0.3359960800000000,  0.6082302200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6845204800000000,  0.8315613300000000,  0.5629740000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3154795200000000,  0.1684386700000000,  0.5629740000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3154795200000000,  0.8315613300000000,  0.0629740000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.6845204800000000,  0.1684386700000000,  0.0629740000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0740035100000000,  0.4137655700000000,  0.3321389900000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9259964899999999,  0.5862344300000000,  0.3321389900000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.9259964899999999,  0.4137655700000000,  0.8321389900000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.0740035100000000,  0.5862344300000000,  0.8321389900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0554433900000000,  0.2845733900000000,  0.2803807400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9445566100000000,  0.7154266100000000,  0.2803807400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.9445566100000000,  0.2845733900000000,  0.7803807400000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.0554433900000000,  0.7154266100000000,  0.7803807400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2190182000000000,  0.3450242200000000,  0.1535476200000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.7809817999999999,  0.6549757800000000,  0.1535476200000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.7809817999999999,  0.3450242200000000,  0.6535476200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.2190182000000000,  0.6549757800000000,  0.6535476200000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.1561397700000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.6561397700000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.2576789700000000,  0.5016123900000000,  0.1182712800000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7423210300000000,  0.4983876100000000,  0.1182712800000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.7423210300000000,  0.5016123900000000,  0.6182712800000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.2576789700000000,  0.4983876100000000,  0.6182712800000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.6542749500000000,  0.6024880600000000,  0.8292701400000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.3457250500000000,  0.3975119400000000,  0.8292701400000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.3457250500000000,  0.6024880600000000,  0.3292701400000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.6542749500000000,  0.3975119400000000,  0.3292701400000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.9915506500000000,  0.1640039200000000,  0.1082302200000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.0084493500000000,  0.8359960800000000,  0.1082302200000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.0084493500000000,  0.1640039200000000,  0.6082302200000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.9915506500000000,  0.8359960800000000,  0.6082302200000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.1845204800000000,  0.3315613300000000,  0.5629740000000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.8154795200000000,  0.6684386700000000,  0.5629740000000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.8154795200000000,  0.3315613300000000,  0.0629740000000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.1845204800000000,  0.6684386700000000,  0.0629740000000000 ]
  mass: 15.999400
- symbol: S  # 61
  coordinates: [  0.6308422400000000,  0.8450521500000000,  0.3398140200000000 ]
  mass: 32.065000
- symbol: S  # 62
  coordinates: [  0.3691577600000000,  0.1549478500000000,  0.3398140200000000 ]
  mass: 32.065000
- symbol: S  # 63
  coordinates: [  0.3691577600000000,  0.8450521500000000,  0.8398140200000000 ]
  mass: 32.065000
- symbol: S  # 64
  coordinates: [  0.6308422400000000,  0.1549478500000000,  0.8398140200000000 ]
  mass: 32.065000
- symbol: S  # 65
  coordinates: [  0.1308422400000000,  0.3450521500000000,  0.3398140200000000 ]
  mass: 32.065000
- symbol: S  # 66
  coordinates: [  0.8691577600000000,  0.6549478500000000,  0.3398140200000000 ]
  mass: 32.065000
- symbol: S  # 67
  coordinates: [  0.8691577600000000,  0.3450521500000000,  0.8398140200000000 ]
  mass: 32.065000
- symbol: S  # 68
  coordinates: [  0.1308422400000000,  0.6549478500000000,  0.8398140200000000 ]
  mass: 32.065000
- symbol: Sb # 69
  coordinates: [  0.4068019200000000,  0.2912985300000000,  0.8782638400000000 ]
  mass: 121.760000
- symbol: Sb # 70
  coordinates: [  0.5931980800000000,  0.7087014699999999,  0.8782638400000000 ]
  mass: 121.760000
- symbol: Sb # 71
  coordinates: [  0.5931980800000000,  0.2912985300000000,  0.3782638400000000 ]
  mass: 121.760000
- symbol: Sb # 72
  coordinates: [  0.4068019200000000,  0.7087014699999999,  0.3782638400000000 ]
  mass: 121.760000
- symbol: Sb # 73
  coordinates: [  0.3128497300000000,  0.9340091100000000,  0.3885388400000000 ]
  mass: 121.760000
- symbol: Sb # 74
  coordinates: [  0.6871502700000000,  0.0659908900000000,  0.3885388400000000 ]
  mass: 121.760000
- symbol: Sb # 75
  coordinates: [  0.6871502700000000,  0.9340091100000000,  0.8885388400000001 ]
  mass: 121.760000
- symbol: Sb # 76
  coordinates: [  0.3128497300000000,  0.0659908900000000,  0.8885388400000001 ]
  mass: 121.760000
- symbol: Sb # 77
  coordinates: [  0.8923369600000000,  0.9333591600000000,  0.5003303900000000 ]
  mass: 121.760000
- symbol: Sb # 78
  coordinates: [  0.1076630400000000,  0.0666408400000000,  0.5003303900000000 ]
  mass: 121.760000
- symbol: Sb # 79
  coordinates: [  0.1076630400000000,  0.9333591600000000,  0.0003303900000000 ]
  mass: 121.760000
- symbol: Sb # 80
  coordinates: [  0.8923369600000000,  0.0666408400000000,  0.0003303900000000 ]
  mass: 121.760000
- symbol: Sb # 81
  coordinates: [  0.9068019200000000,  0.7912985300000001,  0.8782638400000000 ]
  mass: 121.760000
- symbol: Sb # 82
  coordinates: [  0.0931980800000000,  0.2087014700000000,  0.8782638400000000 ]
  mass: 121.760000
- symbol: Sb # 83
  coordinates: [  0.0931980800000000,  0.7912985300000001,  0.3782638400000000 ]
  mass: 121.760000
- symbol: Sb # 84
  coordinates: [  0.9068019200000000,  0.2087014700000000,  0.3782638400000000 ]
  mass: 121.760000
- symbol: Sb # 85
  coordinates: [  0.8128497300000000,  0.4340091100000000,  0.3885388400000000 ]
  mass: 121.760000
- symbol: Sb # 86
  coordinates: [  0.1871502700000000,  0.5659908900000000,  0.3885388400000000 ]
  mass: 121.760000
- symbol: Sb # 87
  coordinates: [  0.1871502700000000,  0.4340091100000000,  0.8885388400000001 ]
  mass: 121.760000
- symbol: Sb # 88
  coordinates: [  0.8128497300000000,  0.5659908900000000,  0.8885388400000001 ]
  mass: 121.760000
- symbol: Sb # 89
  coordinates: [  0.3923369600000000,  0.4333591600000000,  0.5003303900000000 ]
  mass: 121.760000
- symbol: Sb # 90
  coordinates: [  0.6076630400000000,  0.5666408400000000,  0.5003303900000000 ]
  mass: 121.760000
- symbol: Sb # 91
  coordinates: [  0.6076630400000000,  0.4333591600000000,  0.0003303900000000 ]
  mass: 121.760000
- symbol: Sb # 92
  coordinates: [  0.3923369600000000,  0.5666408400000000,  0.0003303900000000 ]
  mass: 121.760000
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

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.

license