Pbca (61)¶

Date page updated: 2018-4-17
Space group type: Pbca (61) / -P 2ac 2ab
Number of formula units (Z): 8
Phonon raw data: mp-573635-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-573635/
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:
- [    12.2471939899999995,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.5877845700000002,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.1197205100000005 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.2495812100000000,  0.3113447300000000,  0.7459842900000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.4956607900000000,  0.8082430800000000,  0.0300597300000000 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.7504187900000000,  0.6886552700000000,  0.2540157100000000 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.4956607900000000,  0.6917569200000000,  0.5300597300000000 ]
  mass: 137.327000
- symbol: Ba # 5
  coordinates: [  0.9956607900000000,  0.8082430800000000,  0.4699402700000000 ]
  mass: 137.327000
- symbol: Ba # 6
  coordinates: [  0.0043392100000000,  0.3082430800000000,  0.0300597300000000 ]
  mass: 137.327000
- symbol: Ba # 7
  coordinates: [  0.2504187900000000,  0.6886552700000000,  0.2459842900000000 ]
  mass: 137.327000
- symbol: Ba # 8
  coordinates: [  0.2495812100000000,  0.1886552700000000,  0.2459842900000000 ]
  mass: 137.327000
- symbol: Ba # 9
  coordinates: [  0.7495812100000000,  0.1886552700000000,  0.2540157100000000 ]
  mass: 137.327000
- symbol: Ba # 10
  coordinates: [  0.7495812100000000,  0.3113447300000000,  0.7540157100000000 ]
  mass: 137.327000
- symbol: Ba # 11
  coordinates: [  0.5043392100000000,  0.1917569200000000,  0.9699402700000000 ]
  mass: 137.327000
- symbol: Ba # 12
  coordinates: [  0.0043392100000000,  0.1917569200000000,  0.5300597300000000 ]
  mass: 137.327000
- symbol: Ba # 13
  coordinates: [  0.9956607900000000,  0.6917569200000000,  0.9699402700000000 ]
  mass: 137.327000
- symbol: Ba # 14
  coordinates: [  0.7504187900000000,  0.8113447300000000,  0.7540157100000000 ]
  mass: 137.327000
- symbol: Ba # 15
  coordinates: [  0.2504187900000000,  0.8113447300000000,  0.7459842900000000 ]
  mass: 137.327000
- symbol: Ba # 16
  coordinates: [  0.5043392100000000,  0.3082430800000000,  0.4699402700000000 ]
  mass: 137.327000
- symbol: In # 17
  coordinates: [  0.5607622900000000,  0.5529272100000000,  0.8064707400000000 ]
  mass: 114.818000
- symbol: In # 18
  coordinates: [  0.4392377100000000,  0.4470727900000000,  0.1935292600000000 ]
  mass: 114.818000
- symbol: In # 19
  coordinates: [  0.2280095500000000,  0.0293777900000000,  0.9648261500000000 ]
  mass: 114.818000
- symbol: In # 20
  coordinates: [  0.2280095500000000,  0.4706222100000000,  0.4648261500000000 ]
  mass: 114.818000
- symbol: In # 21
  coordinates: [  0.0607622900000000,  0.5529272100000000,  0.6935292600000000 ]
  mass: 114.818000
- symbol: In # 22
  coordinates: [  0.2719904500000000,  0.9706222100000000,  0.4648261500000000 ]
  mass: 114.818000
- symbol: In # 23
  coordinates: [  0.9392377100000000,  0.0529272100000000,  0.8064707400000000 ]
  mass: 114.818000
- symbol: In # 24
  coordinates: [  0.7280095500000000,  0.0293777900000000,  0.5351738500000000 ]
  mass: 114.818000
- symbol: In # 25
  coordinates: [  0.5607622900000000,  0.9470727900000000,  0.3064707400000000 ]
  mass: 114.818000
- symbol: In # 26
  coordinates: [  0.7719904500000000,  0.9706222100000000,  0.0351738500000000 ]
  mass: 114.818000
- symbol: In # 27
  coordinates: [  0.0607622900000000,  0.9470727900000000,  0.1935292600000000 ]
  mass: 114.818000
- symbol: In # 28
  coordinates: [  0.4392377100000000,  0.0529272100000000,  0.6935292600000000 ]
  mass: 114.818000
- symbol: In # 29
  coordinates: [  0.7719904500000000,  0.5293777900000000,  0.5351738500000000 ]
  mass: 114.818000
- symbol: In # 30
  coordinates: [  0.9392377100000000,  0.4470727900000000,  0.3064707400000000 ]
  mass: 114.818000
- symbol: In # 31
  coordinates: [  0.7280095500000000,  0.4706222100000000,  0.0351738500000000 ]
  mass: 114.818000
- symbol: In # 32
  coordinates: [  0.2719904500000000,  0.5293777900000000,  0.9648261500000000 ]
  mass: 114.818000
- symbol: Se # 33
  coordinates: [  0.4971654100000000,  0.2697602800000000,  0.2171724100000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.0681606200000000,  0.5740222000000000,  0.3929812300000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.4111043400000000,  0.5251027400000000,  0.3762618400000000 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.9318393800000000,  0.0740222000000000,  0.1070187700000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.5028345900000000,  0.7697602800000000,  0.2828275900000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.2416380300000000,  0.2153047600000000,  0.9885790500000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.7320619600000000,  0.0432686600000000,  0.8541729200000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.0681606200000000,  0.9259778000000000,  0.8929812300000000 ]
  mass: 78.960000
- symbol: Se # 41
  coordinates: [  0.4971654100000000,  0.2302397200000000,  0.7171724100000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.9971654100000000,  0.2302397200000000,  0.7828275900000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.0888956600000000,  0.0251027400000000,  0.3762618400000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.4111043400000000,  0.9748972600000000,  0.8762618400000000 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.9318393800000000,  0.4259778000000000,  0.6070187700000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.0888956600000000,  0.4748972600000000,  0.8762618400000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.5681606200000000,  0.5740222000000000,  0.1070187700000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.7320619600000000,  0.4567313400000000,  0.3541729200000000 ]
  mass: 78.960000
- symbol: Se # 49
  coordinates: [  0.2320619600000000,  0.4567313400000000,  0.1458270800000000 ]
  mass: 78.960000
- symbol: Se # 50
  coordinates: [  0.4318393800000000,  0.4259778000000000,  0.8929812300000000 ]
  mass: 78.960000
- symbol: Se # 51
  coordinates: [  0.2320619600000000,  0.0432686600000000,  0.6458270800000000 ]
  mass: 78.960000
- symbol: Se # 52
  coordinates: [  0.7583619700000001,  0.7153047600000000,  0.5114209500000000 ]
  mass: 78.960000
- symbol: Se # 53
  coordinates: [  0.7416380299999999,  0.2153047600000000,  0.5114209500000000 ]
  mass: 78.960000
- symbol: Se # 54
  coordinates: [  0.7679380400000000,  0.5432686600000000,  0.8541729200000000 ]
  mass: 78.960000
- symbol: Se # 55
  coordinates: [  0.2583619700000000,  0.7846952400000000,  0.4885790500000000 ]
  mass: 78.960000
- symbol: Se # 56
  coordinates: [  0.2679380400000000,  0.5432686600000000,  0.6458270800000000 ]
  mass: 78.960000
- symbol: Se # 57
  coordinates: [  0.0028345900000000,  0.7302397200000000,  0.7171724100000000 ]
  mass: 78.960000
- symbol: Se # 58
  coordinates: [  0.2679380400000000,  0.9567313400000000,  0.1458270800000000 ]
  mass: 78.960000
- symbol: Se # 59
  coordinates: [  0.9111043400000000,  0.5251027400000000,  0.1237381600000000 ]
  mass: 78.960000
- symbol: Se # 60
  coordinates: [  0.5028345900000000,  0.7302397200000000,  0.7828275900000000 ]
  mass: 78.960000
- symbol: Se # 61
  coordinates: [  0.4318393800000000,  0.0740222000000000,  0.3929812300000000 ]
  mass: 78.960000
- symbol: Se # 62
  coordinates: [  0.5888956600000000,  0.0251027400000000,  0.1237381600000000 ]
  mass: 78.960000
- symbol: Se # 63
  coordinates: [  0.7583619700000001,  0.7846952400000000,  0.0114209500000000 ]
  mass: 78.960000
- symbol: Se # 64
  coordinates: [  0.7679380400000000,  0.9567313400000000,  0.3541729200000000 ]
  mass: 78.960000
- symbol: Se # 65
  coordinates: [  0.2416380300000000,  0.2846952400000000,  0.4885790500000000 ]
  mass: 78.960000
- symbol: Se # 66
  coordinates: [  0.5888956600000000,  0.4748972600000000,  0.6237381600000000 ]
  mass: 78.960000
- symbol: Se # 67
  coordinates: [  0.9971654100000000,  0.2697602800000000,  0.2828275900000000 ]
  mass: 78.960000
- symbol: Se # 68
  coordinates: [  0.0028345900000000,  0.7697602800000000,  0.2171724100000000 ]
  mass: 78.960000
- symbol: Se # 69
  coordinates: [  0.7416380299999999,  0.2846952400000000,  0.0114209500000000 ]
  mass: 78.960000
- symbol: Se # 70
  coordinates: [  0.5681606200000000,  0.9259778000000000,  0.6070187700000000 ]
  mass: 78.960000
- symbol: Se # 71
  coordinates: [  0.9111043400000000,  0.9748972600000000,  0.6237381600000000 ]
  mass: 78.960000
- symbol: Se # 72
  coordinates: [  0.2583619700000000,  0.7153047600000000,  0.9885790500000000 ]
  mass: 78.960000
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.