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-14155-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-14155/
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:
- [     8.7189555599999995,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    12.6956356299999999,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     8.9507703299999992 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.8283987200000000,  0.6290811400000000,  0.1011156600000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.3283987200000000,  0.8709188600000000,  0.3988843400000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.6716012800000000,  0.3709188600000000,  0.6011156600000001 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.1716012800000000,  0.1290811400000000,  0.8988843399999999 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.1716012800000000,  0.3709188600000000,  0.8988843399999999 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.6716012800000000,  0.1290811400000000,  0.6011156600000001 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.3283987200000000,  0.6290811400000000,  0.3988843400000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.8283987200000000,  0.8709188600000000,  0.1011156600000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.6563320800000000,  0.6195092100000000,  0.3391170200000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.1563320800000000,  0.8804907900000000,  0.1608829800000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.8436679200000000,  0.3804907900000000,  0.8391170200000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.3436679200000000,  0.1195092100000000,  0.6608829800000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.3436679200000000,  0.3804907900000000,  0.6608829800000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.8436679200000000,  0.1195092100000000,  0.8391170200000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.1563320800000000,  0.6195092100000000,  0.1608829800000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.6563320800000000,  0.8804907900000000,  0.3391170200000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.8886483700000000,  0.5076535400000000,  0.3205288100000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.3886483700000000,  0.9923464600000000,  0.1794711900000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6113516300000000,  0.4923464600000000,  0.8205288100000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.6670440100000000,  0.4700663700000000,  0.1557300800000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.1113516300000000,  0.0076535400000000,  0.6794711900000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.6113516300000000,  0.0076535400000000,  0.8205288100000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.3886483700000000,  0.5076535400000000,  0.1794711900000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8886483700000000,  0.9923464600000000,  0.3205288100000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5408804100000000,  0.2500000000000000,  0.8288092200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0408804100000000,  0.2500000000000000,  0.6711907800000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9591195900000000,  0.7500000000000000,  0.3288092200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4591195900000000,  0.7500000000000000,  0.1711907800000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.7307951499999999,  0.2500000000000000,  0.0567833600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2307951500000000,  0.2500000000000000,  0.4432166400000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7692048500000001,  0.7500000000000000,  0.5567833599999999 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2692048500000000,  0.7500000000000000,  0.9432166400000001 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.4751256300000000,  0.1528311000000000,  0.0624595400000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.9751256300000000,  0.3471689000000000,  0.4375404600000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0248743700000000,  0.8471689000000000,  0.5624595400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5248743700000000,  0.6528311000000000,  0.9375404600000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.5248743700000000,  0.8471689000000000,  0.9375404600000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.0248743700000000,  0.6528311000000000,  0.5624595400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.9751256300000000,  0.1528311000000000,  0.4375404600000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.4751256300000000,  0.3471689000000000,  0.0624595400000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.5062977000000000,  0.1367712400000000,  0.3475620300000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.0062977000000000,  0.3632287600000000,  0.1524379700000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.9937023000000000,  0.8632287600000000,  0.8475620300000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.4937023000000000,  0.6367712400000000,  0.6524379700000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.4937023000000000,  0.8632287600000000,  0.6524379700000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.9937023000000000,  0.6367712400000000,  0.8475620300000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.0062977000000000,  0.1367712400000000,  0.1524379700000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.5062977000000000,  0.3632287600000000,  0.3475620300000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.6670440100000000,  0.0299336300000000,  0.1557300800000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.1670440100000000,  0.4700663700000000,  0.3442699200000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.8329559900000000,  0.9700663700000000,  0.6557300800000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.3329559900000000,  0.5299336300000000,  0.8442699200000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.3329559900000000,  0.9700663700000000,  0.8442699200000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.8329559900000000,  0.5299336300000000,  0.6557300800000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.1670440100000000,  0.0299336300000000,  0.3442699200000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.1113516300000000,  0.4923464600000000,  0.6794711900000000 ]
  mass: 15.999400
- symbol: P  # 57
  coordinates: [  0.7581057800000000,  0.5697499800000000,  0.2262555200000000 ]
  mass: 30.973762
- symbol: P  # 58
  coordinates: [  0.2581057800000000,  0.9302500200000000,  0.2737444800000000 ]
  mass: 30.973762
- symbol: P  # 59
  coordinates: [  0.7418942200000000,  0.4302500200000000,  0.7262555200000000 ]
  mass: 30.973762
- symbol: P  # 60
  coordinates: [  0.2418942200000000,  0.0697499800000000,  0.7737444800000000 ]
  mass: 30.973762
- symbol: P  # 61
  coordinates: [  0.2418942200000000,  0.4302500200000000,  0.7737444800000000 ]
  mass: 30.973762
- symbol: P  # 62
  coordinates: [  0.7418942200000000,  0.0697499800000000,  0.7262555200000000 ]
  mass: 30.973762
- symbol: P  # 63
  coordinates: [  0.2581057800000000,  0.5697499800000000,  0.2737444800000000 ]
  mass: 30.973762
- symbol: P  # 64
  coordinates: [  0.7581057800000000,  0.9302500200000000,  0.2262555200000000 ]
  mass: 30.973762
- symbol: P  # 65
  coordinates: [  0.5098734400000000,  0.4177032400000000,  0.2025290900000000 ]
  mass: 30.973762
- symbol: P  # 66
  coordinates: [  0.0098734400000000,  0.0822967600000000,  0.2974709100000000 ]
  mass: 30.973762
- symbol: P  # 67
  coordinates: [  0.9901265600000000,  0.5822967600000000,  0.7025290900000000 ]
  mass: 30.973762
- symbol: P  # 68
  coordinates: [  0.4901265600000000,  0.9177032400000000,  0.7974709100000000 ]
  mass: 30.973762
- symbol: P  # 69
  coordinates: [  0.4901265600000000,  0.5822967600000000,  0.7974709100000000 ]
  mass: 30.973762
- symbol: P  # 70
  coordinates: [  0.9901265600000000,  0.9177032400000000,  0.7025290900000000 ]
  mass: 30.973762
- symbol: P  # 71
  coordinates: [  0.0098734400000000,  0.4177032400000000,  0.2974709100000000 ]
  mass: 30.973762
- symbol: P  # 72
  coordinates: [  0.5098734400000000,  0.0822967600000000,  0.2025290900000000 ]
  mass: 30.973762
- symbol: P  # 73
  coordinates: [  0.4263599900000000,  0.7500000000000000,  0.0090203000000000 ]
  mass: 30.973762
- symbol: P  # 74
  coordinates: [  0.9263599900000000,  0.7500000000000000,  0.4909797000000000 ]
  mass: 30.973762
- symbol: P  # 75
  coordinates: [  0.0736400100000000,  0.2500000000000000,  0.5090203000000000 ]
  mass: 30.973762
- symbol: P  # 76
  coordinates: [  0.5736400100000000,  0.2500000000000000,  0.9909797000000000 ]
  mass: 30.973762
- symbol: Ho # 77
  coordinates: [  0.0197905500000000,  0.7500000000000000,  0.0566191500000000 ]
  mass: 164.930320
- symbol: Ho # 78
  coordinates: [  0.5197905500000000,  0.7500000000000000,  0.4433808500000000 ]
  mass: 164.930320
- symbol: Ho # 79
  coordinates: [  0.4802094500000000,  0.2500000000000000,  0.5566191500000000 ]
  mass: 164.930320
- symbol: Ho # 80
  coordinates: [  0.9802094500000000,  0.2500000000000000,  0.9433808500000000 ]
  mass: 164.930320
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.