I-4c2 (120)¶

Date page updated: 2018-4-17
Space group type: I-4c2 (120) / I -4 -2c
Number of formula units (Z): 4
Phonon raw data: mp-23996-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-23996/
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:
- [     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
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.