Pbcn (60)¶

Date page updated: 2018-4-17
Space group type: Pbcn (60) / -P 2n 2ab
Number of formula units (Z): 4
Phonon raw data: mp-560798-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-560798/
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:
- [    18.9598617400000009,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.2125936999999993,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.5059465799999998 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.7274675800000000,  0.7121481400000000,  0.1110206900000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.5000000000000000,  0.6180425500000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.0000000000000000,  0.1180425500000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.2725324200000000,  0.7121481400000000,  0.3889793100000000 ]
  mass: 137.327000
- symbol: Ba # 5
  coordinates: [  0.7725324200000000,  0.7878518600000000,  0.6110206900000000 ]
  mass: 137.327000
- symbol: Ba # 6
  coordinates: [  0.2274675800000000,  0.7878518600000000,  0.8889793100000000 ]
  mass: 137.327000
- symbol: Ba # 7
  coordinates: [  0.7725324200000000,  0.2121481400000000,  0.1110206900000000 ]
  mass: 137.327000
- symbol: Ba # 8
  coordinates: [  0.2274675800000000,  0.2121481400000000,  0.3889793100000000 ]
  mass: 137.327000
- symbol: Ba # 9
  coordinates: [  0.0000000000000000,  0.8819574500000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 10
  coordinates: [  0.5000000000000000,  0.3819574500000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 11
  coordinates: [  0.7274675800000000,  0.2878518600000000,  0.6110206900000000 ]
  mass: 137.327000
- symbol: Ba # 12
  coordinates: [  0.2725324200000000,  0.2878518600000000,  0.8889793100000000 ]
  mass: 137.327000
- symbol: Dy # 13
  coordinates: [  0.5736131100000000,  0.1275151200000000,  0.8873933600000000 ]
  mass: 162.500000
- symbol: Dy # 14
  coordinates: [  0.9263868900000000,  0.3724848800000000,  0.3873933600000000 ]
  mass: 162.500000
- symbol: Dy # 15
  coordinates: [  0.9263868900000000,  0.6275151200000000,  0.8873933600000000 ]
  mass: 162.500000
- symbol: Dy # 16
  coordinates: [  0.4263868900000000,  0.8724848800000000,  0.1126066400000000 ]
  mass: 162.500000
- symbol: Dy # 17
  coordinates: [  0.4263868900000000,  0.1275151200000000,  0.6126066400000000 ]
  mass: 162.500000
- symbol: Dy # 18
  coordinates: [  0.0736131100000000,  0.6275151200000000,  0.6126066400000000 ]
  mass: 162.500000
- symbol: Dy # 19
  coordinates: [  0.5736131100000000,  0.8724848800000000,  0.3873933600000000 ]
  mass: 162.500000
- symbol: Dy # 20
  coordinates: [  0.0736131100000000,  0.3724848800000000,  0.1126066400000000 ]
  mass: 162.500000
- symbol: P  # 21
  coordinates: [  0.8971272100000000,  0.4956736600000000,  0.6395185400000000 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.1311634000000000,  0.9387260600000000,  0.5482421900000000 ]
  mass: 30.973762
- symbol: P  # 23
  coordinates: [  0.6311634000000000,  0.5612739400000000,  0.4517578100000000 ]
  mass: 30.973762
- symbol: P  # 24
  coordinates: [  0.6028727900000000,  0.9956736600000000,  0.6395185400000000 ]
  mass: 30.973762
- symbol: P  # 25
  coordinates: [  0.6311634000000000,  0.4387260600000000,  0.9517578100000000 ]
  mass: 30.973762
- symbol: P  # 26
  coordinates: [  0.1028727900000000,  0.5043263400000000,  0.3604814600000000 ]
  mass: 30.973762
- symbol: P  # 27
  coordinates: [  0.3971272100000000,  0.9956736600000000,  0.8604814600000000 ]
  mass: 30.973762
- symbol: P  # 28
  coordinates: [  0.3688366000000000,  0.5612739400000000,  0.0482421900000000 ]
  mass: 30.973762
- symbol: P  # 29
  coordinates: [  0.6028727900000000,  0.0043263400000000,  0.1395185400000000 ]
  mass: 30.973762
- symbol: P  # 30
  coordinates: [  0.8688366000000000,  0.0612739400000000,  0.4517578100000000 ]
  mass: 30.973762
- symbol: P  # 31
  coordinates: [  0.8688366000000000,  0.9387260600000000,  0.9517578100000000 ]
  mass: 30.973762
- symbol: P  # 32
  coordinates: [  0.1028727900000000,  0.4956736600000000,  0.8604814600000000 ]
  mass: 30.973762
- symbol: P  # 33
  coordinates: [  0.8971272100000000,  0.5043263400000000,  0.1395185400000000 ]
  mass: 30.973762
- symbol: P  # 34
  coordinates: [  0.3688366000000000,  0.4387260600000000,  0.5482421900000000 ]
  mass: 30.973762
- symbol: P  # 35
  coordinates: [  0.3971272100000000,  0.0043263400000000,  0.3604814600000000 ]
  mass: 30.973762
- symbol: P  # 36
  coordinates: [  0.1311634000000000,  0.0612739400000000,  0.0482421900000000 ]
  mass: 30.973762
- symbol: S  # 37
  coordinates: [  0.8306585700000000,  0.4940720400000000,  0.0126259300000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.5682471000000000,  0.1825221100000000,  0.6691352699999999 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.5152144400000001,  0.8871529900000000,  0.5986293600000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.3492822000000000,  0.6189028600000001,  0.6069616600000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.8492822000000000,  0.8810971399999999,  0.3930383400000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.9847855599999999,  0.6128470100000000,  0.0986293600000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.1507178000000000,  0.1189028600000000,  0.6069616600000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.1469216000000000,  0.0683524200000000,  0.8848826900000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.5152144400000001,  0.1128470100000000,  0.0986293600000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.9317529000000000,  0.3174778900000000,  0.1691352700000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.8069639800000000,  0.7910048400000000,  0.8865677100000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.1693414300000000,  0.5059279600000000,  0.9873740700000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.6469216000000000,  0.4316475800000000,  0.1151173100000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.5307123100000000,  0.6198370400000000,  0.4147983900000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.1930360200000000,  0.2089951600000000,  0.1134322900000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.6930360200000000,  0.2910048400000000,  0.8865677100000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.4692876900000000,  0.3801629600000000,  0.5852016100000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.6525016800000000,  0.0665904900000000,  0.2717648500000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.3069639800000000,  0.2910048400000000,  0.6134322900000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.1525016800000000,  0.4334095100000000,  0.7282351500000001 ]
  mass: 32.065000
- symbol: S  # 57
  coordinates: [  0.4847855600000000,  0.8871529900000000,  0.9013706400000000 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.1930360200000000,  0.7910048400000000,  0.6134322900000000 ]
  mass: 32.065000
- symbol: S  # 59
  coordinates: [  0.3492822000000000,  0.3810971400000000,  0.1069616600000000 ]
  mass: 32.065000
- symbol: S  # 60
  coordinates: [  0.0152144400000000,  0.3871529900000000,  0.9013706400000000 ]
  mass: 32.065000
- symbol: S  # 61
  coordinates: [  0.1693414300000000,  0.4940720400000000,  0.4873740700000000 ]
  mass: 32.065000
- symbol: S  # 62
  coordinates: [  0.6693414300000000,  0.9940720400000000,  0.0126259300000000 ]
  mass: 32.065000
- symbol: S  # 63
  coordinates: [  0.6507178000000000,  0.3810971400000000,  0.3930383400000000 ]
  mass: 32.065000
- symbol: S  # 64
  coordinates: [  0.9317529000000000,  0.6825221100000000,  0.6691352699999999 ]
  mass: 32.065000
- symbol: S  # 65
  coordinates: [  0.6525016800000000,  0.9334095100000001,  0.7717648499999999 ]
  mass: 32.065000
- symbol: S  # 66
  coordinates: [  0.0307123100000000,  0.8801629600000000,  0.5852016100000000 ]
  mass: 32.065000
- symbol: S  # 67
  coordinates: [  0.8306585700000000,  0.5059279600000000,  0.5126259300000000 ]
  mass: 32.065000
- symbol: S  # 68
  coordinates: [  0.3474983200000000,  0.9334095100000001,  0.7282351500000001 ]
  mass: 32.065000
- symbol: S  # 69
  coordinates: [  0.8492822000000000,  0.1189028600000000,  0.8930383400000000 ]
  mass: 32.065000
- symbol: S  # 70
  coordinates: [  0.5307123100000000,  0.3801629600000000,  0.9147983900000000 ]
  mass: 32.065000
- symbol: S  # 71
  coordinates: [  0.6930360200000000,  0.7089951600000000,  0.3865677100000000 ]
  mass: 32.065000
- symbol: S  # 72
  coordinates: [  0.9692876900000000,  0.1198370400000000,  0.4147983900000000 ]
  mass: 32.065000
- symbol: S  # 73
  coordinates: [  0.0307123100000000,  0.1198370400000000,  0.0852016100000000 ]
  mass: 32.065000
- symbol: S  # 74
  coordinates: [  0.6693414300000000,  0.0059279600000000,  0.5126259300000000 ]
  mass: 32.065000
- symbol: S  # 75
  coordinates: [  0.6507178000000000,  0.6189028600000001,  0.8930383400000000 ]
  mass: 32.065000
- symbol: S  # 76
  coordinates: [  0.9847855599999999,  0.3871529900000000,  0.5986293600000000 ]
  mass: 32.065000
- symbol: S  # 77
  coordinates: [  0.9692876900000000,  0.8801629600000000,  0.9147983900000000 ]
  mass: 32.065000
- symbol: S  # 78
  coordinates: [  0.3530784000000000,  0.5683524200000000,  0.8848826900000000 ]
  mass: 32.065000
- symbol: S  # 79
  coordinates: [  0.6469216000000000,  0.5683524200000000,  0.6151173100000000 ]
  mass: 32.065000
- symbol: S  # 80
  coordinates: [  0.3474983200000000,  0.0665904900000000,  0.2282351500000000 ]
  mass: 32.065000
- symbol: S  # 81
  coordinates: [  0.3530784000000000,  0.4316475800000000,  0.3848826900000000 ]
  mass: 32.065000
- symbol: S  # 82
  coordinates: [  0.3306585700000000,  0.9940720400000000,  0.4873740700000000 ]
  mass: 32.065000
- symbol: S  # 83
  coordinates: [  0.3306585700000000,  0.0059279600000000,  0.9873740700000000 ]
  mass: 32.065000
- symbol: S  # 84
  coordinates: [  0.1469216000000000,  0.9316475800000000,  0.3848826900000000 ]
  mass: 32.065000
- symbol: S  # 85
  coordinates: [  0.4847855600000000,  0.1128470100000000,  0.4013706400000000 ]
  mass: 32.065000
- symbol: S  # 86
  coordinates: [  0.5682471000000000,  0.8174778900000000,  0.1691352700000000 ]
  mass: 32.065000
- symbol: S  # 87
  coordinates: [  0.8474983200000000,  0.5665904899999999,  0.2717648500000000 ]
  mass: 32.065000
- symbol: S  # 88
  coordinates: [  0.1507178000000000,  0.8810971399999999,  0.1069616600000000 ]
  mass: 32.065000
- symbol: S  # 89
  coordinates: [  0.8530784000000000,  0.9316475800000000,  0.1151173100000000 ]
  mass: 32.065000
- symbol: S  # 90
  coordinates: [  0.0682471000000000,  0.3174778900000000,  0.3308647300000000 ]
  mass: 32.065000
- symbol: S  # 91
  coordinates: [  0.4317529000000000,  0.8174778900000000,  0.3308647300000000 ]
  mass: 32.065000
- symbol: S  # 92
  coordinates: [  0.0682471000000000,  0.6825221100000000,  0.8308647300000001 ]
  mass: 32.065000
- symbol: S  # 93
  coordinates: [  0.4692876900000000,  0.6198370400000000,  0.0852016100000000 ]
  mass: 32.065000
- symbol: S  # 94
  coordinates: [  0.1525016800000000,  0.5665904899999999,  0.2282351500000000 ]
  mass: 32.065000
- symbol: S  # 95
  coordinates: [  0.8474983200000000,  0.4334095100000000,  0.7717648499999999 ]
  mass: 32.065000
- symbol: S  # 96
  coordinates: [  0.4317529000000000,  0.1825221100000000,  0.8308647300000001 ]
  mass: 32.065000
- symbol: S  # 97
  coordinates: [  0.3069639800000000,  0.7089951600000000,  0.1134322900000000 ]
  mass: 32.065000
- symbol: S  # 98
  coordinates: [  0.8069639800000000,  0.2089951600000000,  0.3865677100000000 ]
  mass: 32.065000
- symbol: S  # 99
  coordinates: [  0.8530784000000000,  0.0683524200000000,  0.6151173100000000 ]
  mass: 32.065000
- symbol: S  # 100
  coordinates: [  0.0152144400000000,  0.6128470100000000,  0.4013706400000000 ]
  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
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100
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.