mp-9646-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.6367721500000005, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 11.3049942199999993, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 7.4097991900000002 ] # c
points:
- symbol: O # 1
coordinates: [ 0.3614780500000000, 0.8911678500000000, 0.0414346800000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.6385219500000000, 0.1088321500000000, 0.5414346799999999 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.3614780500000000, 0.1088321500000000, 0.9585653200000001 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.6385219500000000, 0.8911678500000000, 0.4585653200000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.6529286800000000, 0.1268279600000000, 0.9641421500000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.3470713200000000, 0.8731720400000000, 0.4641421500000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.6529286800000000, 0.8731720400000000, 0.0358578500000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.3470713200000000, 0.1268279600000000, 0.5358578500000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.5000000000000000, 0.8758038600000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.5000000000000000, 0.1241961400000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.8456094800000000, 0.9807999900000000, 0.6671319600000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.1543905200000000, 0.0192000100000000, 0.1671319600000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.8456094800000000, 0.0192000100000000, 0.3328680400000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.1543905200000000, 0.9807999900000000, 0.8328680400000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.5217669800000000, 0.6960831000000000, 0.5409734899999999 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.4782330200000000, 0.3039169000000000, 0.0409734900000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.5217669800000000, 0.3039169000000000, 0.4590265100000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.4782330200000000, 0.6960831000000000, 0.9590265100000001 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.8614780500000000, 0.3911678500000000, 0.0414346800000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1385219500000000, 0.6088321500000000, 0.5414346799999999 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.8614780500000000, 0.6088321500000000, 0.9585653200000001 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.1385219500000000, 0.3911678500000000, 0.4585653200000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.1529286800000000, 0.6268279600000000, 0.9641421500000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.8470713200000000, 0.3731720400000000, 0.4641421500000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.1529286800000000, 0.3731720400000000, 0.0358578500000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.8470713200000000, 0.6268279600000000, 0.5358578500000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.0000000000000000, 0.3758038600000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.0000000000000000, 0.6241961400000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.3456094800000000, 0.4807999900000000, 0.6671319600000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.6543905200000000, 0.5192000100000000, 0.1671319600000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.3456094800000000, 0.5192000100000000, 0.3328680400000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.6543905200000000, 0.4807999900000000, 0.8328680400000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.0217669800000000, 0.1960831000000000, 0.5409734899999999 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.9782330200000000, 0.8039169000000000, 0.0409734900000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.0217669800000000, 0.8039169000000000, 0.4590265100000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.9782330200000000, 0.1960831000000000, 0.9590265100000001 ]
mass: 15.999400
- symbol: P # 37
coordinates: [ 0.5088513500000000, 0.8255249500000000, 0.9521358300000000 ]
mass: 30.973762
- symbol: P # 38
coordinates: [ 0.4911486500000000, 0.1744750500000000, 0.4521358300000000 ]
mass: 30.973762
- symbol: P # 39
coordinates: [ 0.5088513500000000, 0.1744750500000000, 0.0478641700000000 ]
mass: 30.973762
- symbol: P # 40
coordinates: [ 0.4911486500000000, 0.8255249500000000, 0.5478641700000000 ]
mass: 30.973762
- symbol: P # 41
coordinates: [ 0.2516579300000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 30.973762
- symbol: P # 42
coordinates: [ 0.7483420700000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 30.973762
- symbol: P # 43
coordinates: [ 0.0088513500000000, 0.3255249500000000, 0.9521358300000000 ]
mass: 30.973762
- symbol: P # 44
coordinates: [ 0.9911486500000000, 0.6744750500000000, 0.4521358300000000 ]
mass: 30.973762
- symbol: P # 45
coordinates: [ 0.0088513500000000, 0.6744750500000000, 0.0478641700000000 ]
mass: 30.973762
- symbol: P # 46
coordinates: [ 0.9911486500000000, 0.3255249500000000, 0.5478641700000000 ]
mass: 30.973762
- symbol: P # 47
coordinates: [ 0.7516579300000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 30.973762
- symbol: P # 48
coordinates: [ 0.2483420700000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 30.973762
- symbol: La # 49
coordinates: [ 0.8747344900000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 138.905470
- symbol: La # 50
coordinates: [ 0.1252655100000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 138.905470
- symbol: La # 51
coordinates: [ 0.3747344900000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 138.905470
- symbol: La # 52
coordinates: [ 0.6252655100000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 138.905470
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
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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.