Cmce (64)¶

Date page updated: 2018-4-17
Space group type: Cmce (64) / -C 2bc 2
Number of formula units (Z): 8
Phonon raw data: mp-558302-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-558302/
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:
- [    16.0802119200000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     5.2756193299999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    23.0274835700000011 ] # c
points:
- symbol: Bi # 1
  coordinates: [  0.3317264700000000,  0.2725198700000000,  0.9404979500000000 ]
  mass: 208.980400
- symbol: Bi # 2
  coordinates: [  0.0000000000000000,  0.7094689100000000,  0.8013963300000000 ]
  mass: 208.980400
- symbol: Bi # 3
  coordinates: [  0.0000000000000000,  0.2094689100000000,  0.6986036700000000 ]
  mass: 208.980400
- symbol: Bi # 4
  coordinates: [  0.3254703800000000,  0.6993971300000000,  0.8106073800000000 ]
  mass: 208.980400
- symbol: Bi # 5
  coordinates: [  0.1745296200000000,  0.8006028700000000,  0.1893926200000000 ]
  mass: 208.980400
- symbol: Bi # 6
  coordinates: [  0.1745296200000000,  0.6993971300000000,  0.6893926200000000 ]
  mass: 208.980400
- symbol: Bi # 7
  coordinates: [  0.1745296200000000,  0.3006028700000000,  0.3106073800000000 ]
  mass: 208.980400
- symbol: Bi # 8
  coordinates: [  0.3317264700000000,  0.7725198700000000,  0.5595020500000000 ]
  mass: 208.980400
- symbol: Bi # 9
  coordinates: [  0.1682735300000000,  0.7274801300000000,  0.4404979500000000 ]
  mass: 208.980400
- symbol: Bi # 10
  coordinates: [  0.1745296200000000,  0.1993971300000000,  0.8106073800000000 ]
  mass: 208.980400
- symbol: Bi # 11
  coordinates: [  0.3254703800000000,  0.8006028700000000,  0.3106073800000000 ]
  mass: 208.980400
- symbol: Bi # 12
  coordinates: [  0.1682735300000000,  0.2274801300000000,  0.0595020500000000 ]
  mass: 208.980400
- symbol: Bi # 13
  coordinates: [  0.0000000000000000,  0.7905310900000000,  0.3013963300000000 ]
  mass: 208.980400
- symbol: Bi # 14
  coordinates: [  0.3317264700000000,  0.2274801300000000,  0.4404979500000000 ]
  mass: 208.980400
- symbol: Bi # 15
  coordinates: [  0.3317264700000000,  0.7274801300000000,  0.0595020500000000 ]
  mass: 208.980400
- symbol: Bi # 16
  coordinates: [  0.1682735300000000,  0.7725198700000000,  0.9404979500000000 ]
  mass: 208.980400
- symbol: Bi # 17
  coordinates: [  0.1682735300000000,  0.2725198700000000,  0.5595020500000000 ]
  mass: 208.980400
- symbol: Bi # 18
  coordinates: [  0.3254703800000000,  0.3006028700000000,  0.1893926200000000 ]
  mass: 208.980400
- symbol: Bi # 19
  coordinates: [  0.0000000000000000,  0.2905310900000000,  0.1986036700000000 ]
  mass: 208.980400
- symbol: Bi # 20
  coordinates: [  0.3254703800000000,  0.1993971300000000,  0.6893926200000000 ]
  mass: 208.980400
- symbol: Bi # 21
  coordinates: [  0.8317264700000000,  0.7725198700000000,  0.9404979500000000 ]
  mass: 208.980400
- symbol: Bi # 22
  coordinates: [  0.5000000000000000,  0.2094689100000000,  0.8013963300000000 ]
  mass: 208.980400
- symbol: Bi # 23
  coordinates: [  0.5000000000000000,  0.7094689100000000,  0.6986036700000000 ]
  mass: 208.980400
- symbol: Bi # 24
  coordinates: [  0.8254703799999999,  0.1993971300000000,  0.8106073800000000 ]
  mass: 208.980400
- symbol: Bi # 25
  coordinates: [  0.6745296200000001,  0.3006028700000000,  0.1893926200000000 ]
  mass: 208.980400
- symbol: Bi # 26
  coordinates: [  0.6745296200000001,  0.1993971300000000,  0.6893926200000000 ]
  mass: 208.980400
- symbol: Bi # 27
  coordinates: [  0.6745296200000001,  0.8006028700000000,  0.3106073800000000 ]
  mass: 208.980400
- symbol: Bi # 28
  coordinates: [  0.8317264700000000,  0.2725198700000000,  0.5595020500000000 ]
  mass: 208.980400
- symbol: Bi # 29
  coordinates: [  0.6682735300000000,  0.2274801300000000,  0.4404979500000000 ]
  mass: 208.980400
- symbol: Bi # 30
  coordinates: [  0.6745296200000001,  0.6993971300000000,  0.8106073800000000 ]
  mass: 208.980400
- symbol: Bi # 31
  coordinates: [  0.8254703799999999,  0.3006028700000000,  0.3106073800000000 ]
  mass: 208.980400
- symbol: Bi # 32
  coordinates: [  0.6682735300000000,  0.7274801300000000,  0.0595020500000000 ]
  mass: 208.980400
- symbol: Bi # 33
  coordinates: [  0.5000000000000000,  0.2905310900000000,  0.3013963300000000 ]
  mass: 208.980400
- symbol: Bi # 34
  coordinates: [  0.8317264700000000,  0.7274801300000000,  0.4404979500000000 ]
  mass: 208.980400
- symbol: Bi # 35
  coordinates: [  0.8317264700000000,  0.2274801300000000,  0.0595020500000000 ]
  mass: 208.980400
- symbol: Bi # 36
  coordinates: [  0.6682735300000000,  0.2725198700000000,  0.9404979500000000 ]
  mass: 208.980400
- symbol: Bi # 37
  coordinates: [  0.6682735300000000,  0.7725198700000000,  0.5595020500000000 ]
  mass: 208.980400
- symbol: Bi # 38
  coordinates: [  0.8254703799999999,  0.8006028700000000,  0.1893926200000000 ]
  mass: 208.980400
- symbol: Bi # 39
  coordinates: [  0.5000000000000000,  0.7905310900000000,  0.1986036700000000 ]
  mass: 208.980400
- symbol: Bi # 40
  coordinates: [  0.8254703799999999,  0.6993971300000000,  0.6893926200000000 ]
  mass: 208.980400
- symbol: Br # 41
  coordinates: [  0.0000000000000000,  0.6733493900000000,  0.6013696700000000 ]
  mass: 79.904000
- symbol: Br # 42
  coordinates: [  0.0000000000000000,  0.1733493900000000,  0.8986303300000000 ]
  mass: 79.904000
- symbol: Br # 43
  coordinates: [  0.0000000000000000,  0.3266506100000000,  0.3986303300000000 ]
  mass: 79.904000
- symbol: Br # 44
  coordinates: [  0.0000000000000000,  0.8266506100000000,  0.1013696700000000 ]
  mass: 79.904000
- symbol: Br # 45
  coordinates: [  0.5000000000000000,  0.1733493900000000,  0.6013696700000000 ]
  mass: 79.904000
- symbol: Br # 46
  coordinates: [  0.5000000000000000,  0.6733493900000000,  0.8986303300000000 ]
  mass: 79.904000
- symbol: Br # 47
  coordinates: [  0.5000000000000000,  0.8266506100000000,  0.3986303300000000 ]
  mass: 79.904000
- symbol: Br # 48
  coordinates: [  0.5000000000000000,  0.3266506100000000,  0.1013696700000000 ]
  mass: 79.904000
- symbol: O  # 49
  coordinates: [  0.3140822200000000,  0.7175669900000000,  0.1508051800000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.2500000000000000,  0.4783932200000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.1859177800000000,  0.2175669900000000,  0.1508051800000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.2500000000000000,  0.0216067800000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.4179774500000000,  0.0336436200000000,  0.2529225900000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.0820225500000000,  0.5336436200000000,  0.2529225900000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.1859177800000000,  0.7175669900000000,  0.3491948200000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.2032076800000000,  0.1651284600000000,  0.9490788999999999 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.3140822200000000,  0.2175669900000000,  0.3491948200000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.2967923200000000,  0.1651284600000000,  0.5509211000000001 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.2967923200000000,  0.3348715400000000,  0.0509211000000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.2500000000000000,  0.9783932200000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.4179774500000000,  0.9663563800000000,  0.7470774100000001 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.4179774500000000,  0.5336436200000000,  0.2470774100000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.2967923200000000,  0.6651284600000000,  0.9490788999999999 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.1859177800000000,  0.2824330100000000,  0.6508051800000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.2032076800000000,  0.8348715400000000,  0.0509211000000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.4179774500000000,  0.4663563800000000,  0.7529225899999999 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.0820225500000000,  0.9663563800000000,  0.7529225899999999 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.2500000000000000,  0.5216067800000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.3140822200000000,  0.2824330100000000,  0.8491948200000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.0820225500000000,  0.0336436200000000,  0.2470774100000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.1859177800000000,  0.7824330100000000,  0.8491948200000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.0820225500000000,  0.4663563800000000,  0.7470774100000001 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.3140822200000000,  0.7824330100000000,  0.6508051800000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.2032076800000000,  0.6651284600000000,  0.5509211000000001 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.2967923200000000,  0.8348715400000000,  0.4490789000000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.2032076800000000,  0.3348715400000000,  0.4490789000000000 ]
  mass: 15.999400
- symbol: O  # 77
  coordinates: [  0.8140822200000000,  0.2175669900000000,  0.1508051800000000 ]
  mass: 15.999400
- symbol: O  # 78
  coordinates: [  0.7500000000000000,  0.9783932200000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 79
  coordinates: [  0.6859177800000000,  0.7175669900000000,  0.1508051800000000 ]
  mass: 15.999400
- symbol: O  # 80
  coordinates: [  0.7500000000000000,  0.5216067800000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 81
  coordinates: [  0.9179774500000000,  0.5336436200000000,  0.2529225900000000 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.5820225500000000,  0.0336436200000000,  0.2529225900000000 ]
  mass: 15.999400
- symbol: O  # 83
  coordinates: [  0.6859177800000000,  0.2175669900000000,  0.3491948200000000 ]
  mass: 15.999400
- symbol: O  # 84
  coordinates: [  0.7032076800000000,  0.6651284600000000,  0.9490788999999999 ]
  mass: 15.999400
- symbol: O  # 85
  coordinates: [  0.8140822200000000,  0.7175669900000000,  0.3491948200000000 ]
  mass: 15.999400
- symbol: O  # 86
  coordinates: [  0.7967923200000000,  0.6651284600000000,  0.5509211000000001 ]
  mass: 15.999400
- symbol: O  # 87
  coordinates: [  0.7967923200000000,  0.8348715400000000,  0.0509211000000000 ]
  mass: 15.999400
- symbol: O  # 88
  coordinates: [  0.7500000000000000,  0.4783932200000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 89
  coordinates: [  0.9179774500000000,  0.4663563800000000,  0.7470774100000001 ]
  mass: 15.999400
- symbol: O  # 90
  coordinates: [  0.9179774500000000,  0.0336436200000000,  0.2470774100000000 ]
  mass: 15.999400
- symbol: O  # 91
  coordinates: [  0.7967923200000000,  0.1651284600000000,  0.9490788999999999 ]
  mass: 15.999400
- symbol: O  # 92
  coordinates: [  0.6859177800000000,  0.7824330100000000,  0.6508051800000000 ]
  mass: 15.999400
- symbol: O  # 93
  coordinates: [  0.7032076800000000,  0.3348715400000000,  0.0509211000000000 ]
  mass: 15.999400
- symbol: O  # 94
  coordinates: [  0.9179774500000000,  0.9663563800000000,  0.7529225899999999 ]
  mass: 15.999400
- symbol: O  # 95
  coordinates: [  0.5820225500000000,  0.4663563800000000,  0.7529225899999999 ]
  mass: 15.999400
- symbol: O  # 96
  coordinates: [  0.7500000000000000,  0.0216067800000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 97
  coordinates: [  0.8140822200000000,  0.7824330100000000,  0.8491948200000000 ]
  mass: 15.999400
- symbol: O  # 98
  coordinates: [  0.5820225500000000,  0.5336436200000000,  0.2470774100000000 ]
  mass: 15.999400
- symbol: O  # 99
  coordinates: [  0.6859177800000000,  0.2824330100000000,  0.8491948200000000 ]
  mass: 15.999400
- symbol: O  # 100
  coordinates: [  0.5820225500000000,  0.9663563800000000,  0.7470774100000001 ]
  mass: 15.999400
- symbol: O  # 101
  coordinates: [  0.8140822200000000,  0.2824330100000000,  0.6508051800000000 ]
  mass: 15.999400
- symbol: O  # 102
  coordinates: [  0.7032076800000000,  0.1651284600000000,  0.5509211000000001 ]
  mass: 15.999400
- symbol: O  # 103
  coordinates: [  0.7967923200000000,  0.3348715400000000,  0.4490789000000000 ]
  mass: 15.999400
- symbol: O  # 104
  coordinates: [  0.7032076800000000,  0.8348715400000000,  0.4490789000000000 ]
  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
- 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
- 101
- 102
- 103
- 104
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.