c (14)¶

Date page updated: 2018-4-17
Space group type: P2_1/c (14) / -P 2ybc
Number of formula units (Z): 4
Phonon raw data: mp-561712-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-561712/
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:
- [    10.2168756599999995,     0.0000000000000000,    -0.0153970700000000 ] # a
- [     0.0000000000000000,     8.8275364199999995,     0.0000000000000000 ] # b
- [    -7.0403995300000002,     0.0000000000000000,    10.6766020499999996 ] # c
points:
- symbol: Cs # 1
  coordinates: [  0.2208936300000000,  0.9363334900000000,  0.0408827500000000 ]
  mass: 132.905452
- symbol: Cs # 2
  coordinates: [  0.7791063700000000,  0.4363334900000000,  0.4591172500000000 ]
  mass: 132.905452
- symbol: Cs # 3
  coordinates: [  0.7791063700000000,  0.0636665100000000,  0.9591172500000000 ]
  mass: 132.905452
- symbol: Cs # 4
  coordinates: [  0.2208936300000000,  0.5636665100000000,  0.5408827500000000 ]
  mass: 132.905452
- symbol: Er # 5
  coordinates: [  0.3152635800000000,  0.2734114800000000,  0.8181990300000000 ]
  mass: 167.259000
- symbol: Er # 6
  coordinates: [  0.3152635800000000,  0.2265885200000000,  0.3181990300000000 ]
  mass: 167.259000
- symbol: Er # 7
  coordinates: [  0.6847364200000000,  0.7734114800000000,  0.6818009700000000 ]
  mass: 167.259000
- symbol: Er # 8
  coordinates: [  0.6847364200000000,  0.7265885200000000,  0.1818009700000000 ]
  mass: 167.259000
- symbol: P  # 9
  coordinates: [  0.8001295800000000,  0.8876423400000000,  0.4726834800000000 ]
  mass: 30.973762
- symbol: P  # 10
  coordinates: [  0.6691015500000000,  0.3283108100000000,  0.1283115000000000 ]
  mass: 30.973762
- symbol: P  # 11
  coordinates: [  0.6691015500000000,  0.1716891900000000,  0.6283115000000000 ]
  mass: 30.973762
- symbol: P  # 12
  coordinates: [  0.3922462000000000,  0.9098806100000000,  0.7439581000000000 ]
  mass: 30.973762
- symbol: P  # 13
  coordinates: [  0.9705393400000000,  0.0263746900000000,  0.7136375000000000 ]
  mass: 30.973762
- symbol: P  # 14
  coordinates: [  0.3308984500000000,  0.6716891900000000,  0.8716885000000000 ]
  mass: 30.973762
- symbol: P  # 15
  coordinates: [  0.3308984500000000,  0.8283108100000000,  0.3716885000000000 ]
  mass: 30.973762
- symbol: P  # 16
  coordinates: [  0.1998704200000000,  0.3876423400000000,  0.0273165200000000 ]
  mass: 30.973762
- symbol: P  # 17
  coordinates: [  0.3922462000000000,  0.5901193900000000,  0.2439581000000000 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.0294606600000000,  0.5263746900000000,  0.7863625000000000 ]
  mass: 30.973762
- symbol: P  # 19
  coordinates: [  0.6077538000000000,  0.0901193900000000,  0.2560419000000000 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.9705393400000000,  0.4736253100000000,  0.2136375000000000 ]
  mass: 30.973762
- symbol: P  # 21
  coordinates: [  0.1998704200000000,  0.1123576600000000,  0.5273165200000000 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.0294606600000000,  0.9736253100000000,  0.2863625000000000 ]
  mass: 30.973762
- symbol: P  # 23
  coordinates: [  0.6077538000000000,  0.4098806100000000,  0.7560419000000000 ]
  mass: 30.973762
- symbol: P  # 24
  coordinates: [  0.8001295800000000,  0.6123576600000000,  0.9726834800000000 ]
  mass: 30.973762
- symbol: O  # 25
  coordinates: [  0.8359930900000000,  0.7855110900000000,  0.3980670500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1597165500000000,  0.6592987100000000,  0.8505657400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.7035051800000000,  0.6738307700000000,  0.0178823500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8402834500000000,  0.1592987100000000,  0.6494342600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8402834500000000,  0.3407012900000000,  0.1494342600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2838514300000000,  0.7915660100000000,  0.7601395900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5643221899999999,  0.2558326100000000,  0.0032109300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4729560200000000,  0.1754515600000000,  0.2424045100000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.4242535200000000,  0.4544542200000000,  0.3247180900000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4242535200000000,  0.0455457800000000,  0.8247180900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4356778100000000,  0.7558326100000000,  0.4967890700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1292216200000000,  0.0959296700000000,  0.7949648400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.5757464799999999,  0.5455457800000000,  0.6752819100000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.0794005600000000,  0.0855090700000000,  0.2262602000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2714417100000000,  0.9532194700000000,  0.5993794800000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.2964948200000000,  0.1738307700000000,  0.4821176500000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.2838514300000000,  0.7084339900000000,  0.2601395900000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.3742683200000000,  0.9741581700000000,  0.3390292500000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.0390005900000000,  0.0477255000000000,  0.4063152900000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.9205994400000000,  0.9144909300000000,  0.7737398000000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7161485700000000,  0.2084339900000000,  0.2398604100000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.2964948200000000,  0.3261692300000000,  0.9821176500000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.2714417100000000,  0.5467805300000000,  0.0993794800000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1597165500000000,  0.8407012900000000,  0.3505657400000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.4729560200000000,  0.3245484400000000,  0.7424045100000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.5270439800000000,  0.6754515600000000,  0.2575954900000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.5270439800000000,  0.8245484400000000,  0.7575954900000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.0390005900000000,  0.4522745000000000,  0.9063152900000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.7035051800000000,  0.8261692300000000,  0.5178823500000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.5757464799999999,  0.9544542200000000,  0.1752819100000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.6257316800000000,  0.0258418300000000,  0.6609707500000001 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.9609994100000000,  0.9522745000000000,  0.5936847100000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.9205994400000000,  0.5855090700000000,  0.2737398000000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.5643221899999999,  0.2441673900000000,  0.5032109299999999 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.7285582900000001,  0.0467805300000000,  0.4006205200000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.4356778100000000,  0.7441673900000000,  0.9967890700000001 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.8359930900000000,  0.7144889100000000,  0.8980670500000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.1640069100000000,  0.2144889100000000,  0.6019329500000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.8707783800000000,  0.9040703300000000,  0.2050351600000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.6257316800000000,  0.4741581700000000,  0.1609707500000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.8707783800000000,  0.5959296700000000,  0.7050351600000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.7161485700000000,  0.2915660100000000,  0.7398604100000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.1640069100000000,  0.2855110900000000,  0.1019329500000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.0794005600000000,  0.4144909300000000,  0.7262602000000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.1292216200000000,  0.4040703300000000,  0.2949648400000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.3742683200000000,  0.5258418300000000,  0.8390292499999999 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.7285582900000001,  0.4532194700000000,  0.9006205200000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.9609994100000000,  0.5477255000000000,  0.0936847100000000 ]
  mass: 15.999400
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.