Pnma (62)¶

Date page updated: 2018-4-17
Space group type: Pnma (62) / -P 2ac 2n
Number of formula units (Z): 4
Phonon raw data: mp-6607-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-6607/
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:
- [     6.8123544000000003,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    15.3146119400000007,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.1300935400000007 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.4661584500000000,  0.3894869800000000,  0.0436542500000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.9661584500000000,  0.1105130200000000,  0.4563457500000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.0338415500000000,  0.6105130200000000,  0.5436542500000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.5338415500000000,  0.8894869800000000,  0.9563457500000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.5338415500000000,  0.6105130200000000,  0.9563457500000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.0338415500000000,  0.8894869800000000,  0.5436542500000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.9661584500000000,  0.3894869800000000,  0.4563457500000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.4661584500000000,  0.1105130200000000,  0.0436542500000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.7137523500000000,  0.3452018300000000,  0.2321167800000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.2137523500000000,  0.1547981700000000,  0.2678832200000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.7862476500000000,  0.6547981700000000,  0.7321167800000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.2862476500000000,  0.8452018300000000,  0.7678832200000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.2862476500000000,  0.6547981700000000,  0.7678832200000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.7862476500000000,  0.8452018300000000,  0.7321167800000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.2137523500000000,  0.3452018300000000,  0.2678832200000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.7137523500000000,  0.1547981700000000,  0.2321167800000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.8193242800000000,  0.4498801800000000,  0.0220134600000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.3193242800000000,  0.0501198200000000,  0.4779865400000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6806757200000000,  0.5501198200000000,  0.5220134600000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.0651925000000000,  0.3301652200000000,  0.8523236900000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.1806757200000000,  0.9498801800000000,  0.9779865400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.6806757200000000,  0.9498801800000000,  0.5220134600000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.3193242800000000,  0.4498801800000000,  0.4779865400000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8193242800000000,  0.0501198200000000,  0.0220134600000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6103252600000000,  0.5092974300000001,  0.2316800300000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1103252600000000,  0.9907025699999999,  0.2683199700000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8896747400000000,  0.4907025700000000,  0.7316800300000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3896747400000000,  0.0092974300000000,  0.7683199700000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3896747400000000,  0.4907025700000000,  0.7683199700000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8896747400000000,  0.0092974300000000,  0.7316800300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1103252600000000,  0.5092974300000001,  0.2683199700000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6103252600000000,  0.9907025699999999,  0.2316800300000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.7660623200000000,  0.2500000000000000,  0.8959494200000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2660623200000000,  0.2500000000000000,  0.6040505800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7339376800000000,  0.7500000000000000,  0.3959494200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2339376800000000,  0.7500000000000000,  0.1040505800000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.0421777500000000,  0.2500000000000000,  0.0544287000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.5421777500000000,  0.2500000000000000,  0.4455713000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.4578222500000000,  0.7500000000000000,  0.5544287000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.9578222500000000,  0.7500000000000000,  0.9455713000000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.0651925000000000,  0.1698347800000000,  0.8523236900000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.5651925000000000,  0.3301652200000000,  0.6476763100000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.4348075000000000,  0.8301652200000000,  0.3523236900000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.9348075000000000,  0.6698347800000000,  0.1476763100000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.9348075000000000,  0.8301652200000000,  0.1476763100000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.4348075000000000,  0.6698347800000000,  0.3523236900000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.5651925000000000,  0.1698347800000000,  0.6476763100000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1806757200000000,  0.5501198200000000,  0.9779865400000000 ]
  mass: 15.999400
- symbol: Si # 49
  coordinates: [  0.6525928200000000,  0.0745726600000000,  0.1330526300000000 ]
  mass: 28.085500
- symbol: Si # 50
  coordinates: [  0.1525928200000000,  0.4254273400000000,  0.3669473700000000 ]
  mass: 28.085500
- symbol: Si # 51
  coordinates: [  0.8474071800000000,  0.9254273400000000,  0.6330526300000000 ]
  mass: 28.085500
- symbol: Si # 52
  coordinates: [  0.3474071800000000,  0.5745726600000000,  0.8669473700000000 ]
  mass: 28.085500
- symbol: Si # 53
  coordinates: [  0.6525928200000000,  0.4254273400000000,  0.1330526300000000 ]
  mass: 28.085500
- symbol: Si # 54
  coordinates: [  0.1525928200000000,  0.0745726600000000,  0.3669473700000000 ]
  mass: 28.085500
- symbol: Si # 55
  coordinates: [  0.8474071800000000,  0.5745726600000000,  0.6330526300000000 ]
  mass: 28.085500
- symbol: Si # 56
  coordinates: [  0.3474071800000000,  0.9254273400000000,  0.8669473700000000 ]
  mass: 28.085500
- symbol: S  # 57
  coordinates: [  0.9822426200000000,  0.2500000000000000,  0.9130255000000000 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.4822426200000000,  0.2500000000000000,  0.5869745000000000 ]
  mass: 32.065000
- symbol: S  # 59
  coordinates: [  0.5177573800000000,  0.7500000000000000,  0.4130255000000000 ]
  mass: 32.065000
- symbol: S  # 60
  coordinates: [  0.0177573800000000,  0.7500000000000000,  0.0869745000000000 ]
  mass: 32.065000
- symbol: Ca # 61
  coordinates: [  0.6361694900000000,  0.4133133200000000,  0.4322866500000000 ]
  mass: 40.078000
- symbol: Ca # 62
  coordinates: [  0.1361694900000000,  0.0866866800000000,  0.0677133500000000 ]
  mass: 40.078000
- symbol: Ca # 63
  coordinates: [  0.8638305100000000,  0.5866866800000000,  0.9322866500000000 ]
  mass: 40.078000
- symbol: Ca # 64
  coordinates: [  0.3638305100000000,  0.9133133200000000,  0.5677133500000000 ]
  mass: 40.078000
- symbol: Ca # 65
  coordinates: [  0.3638305100000000,  0.5866866800000000,  0.5677133500000000 ]
  mass: 40.078000
- symbol: Ca # 66
  coordinates: [  0.8638305100000000,  0.9133133200000000,  0.9322866500000000 ]
  mass: 40.078000
- symbol: Ca # 67
  coordinates: [  0.1361694900000000,  0.4133133200000000,  0.0677133500000000 ]
  mass: 40.078000
- symbol: Ca # 68
  coordinates: [  0.6361694900000000,  0.0866866800000000,  0.4322866500000000 ]
  mass: 40.078000
- symbol: Ca # 69
  coordinates: [  0.8564337200000000,  0.5966307400000000,  0.3407874300000000 ]
  mass: 40.078000
- symbol: Ca # 70
  coordinates: [  0.3564337200000000,  0.9033692600000000,  0.1592125700000000 ]
  mass: 40.078000
- symbol: Ca # 71
  coordinates: [  0.6435662800000000,  0.4033692600000000,  0.8407874300000000 ]
  mass: 40.078000
- symbol: Ca # 72
  coordinates: [  0.1435662800000000,  0.0966307400000000,  0.6592125700000000 ]
  mass: 40.078000
- symbol: Ca # 73
  coordinates: [  0.1435662800000000,  0.4033692600000000,  0.6592125700000000 ]
  mass: 40.078000
- symbol: Ca # 74
  coordinates: [  0.6435662800000000,  0.0966307400000000,  0.8407874300000000 ]
  mass: 40.078000
- symbol: Ca # 75
  coordinates: [  0.3564337200000000,  0.5966307400000000,  0.1592125700000000 ]
  mass: 40.078000
- symbol: Ca # 76
  coordinates: [  0.8564337200000000,  0.9033692600000000,  0.3407874300000000 ]
  mass: 40.078000
- symbol: Ca # 77
  coordinates: [  0.0487309600000000,  0.7500000000000000,  0.6900137800000000 ]
  mass: 40.078000
- symbol: Ca # 78
  coordinates: [  0.5487309600000000,  0.7500000000000000,  0.8099862200000000 ]
  mass: 40.078000
- symbol: Ca # 79
  coordinates: [  0.4512690400000000,  0.2500000000000000,  0.1900137800000000 ]
  mass: 40.078000
- symbol: Ca # 80
  coordinates: [  0.9512690400000000,  0.2500000000000000,  0.3099862200000000 ]
  mass: 40.078000
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
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.