mp-8866-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.3508224900000005, 0.0000000100000000, 0.0000000000000000 ] # a
- [ -0.0000000100000000, 9.3508224900000005, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 16.9426352300000005 ] # c
points:
- symbol: Se # 1
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.8161782100000000 ]
mass: 78.960000
- symbol: Se # 2
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.3161782100000000 ]
mass: 78.960000
- symbol: Se # 3
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.6838217900000000 ]
mass: 78.960000
- symbol: Se # 4
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.1838217900000000 ]
mass: 78.960000
- symbol: Se # 5
coordinates: [ 0.6010895800000000, 0.3017087500000000, 0.6859651600000000 ]
mass: 78.960000
- symbol: Se # 6
coordinates: [ 0.1982912500000000, 0.1010895800000000, 0.1859651600000000 ]
mass: 78.960000
- symbol: Se # 7
coordinates: [ 0.8017087500000000, 0.8989104200000000, 0.1859651600000000 ]
mass: 78.960000
- symbol: Se # 8
coordinates: [ 0.3989104200000000, 0.6982912500000000, 0.6859651600000000 ]
mass: 78.960000
- symbol: Se # 9
coordinates: [ 0.8989104200000000, 0.1982912500000000, 0.8140348400000000 ]
mass: 78.960000
- symbol: Se # 10
coordinates: [ 0.3017087500000000, 0.3989104200000000, 0.3140348400000000 ]
mass: 78.960000
- symbol: Se # 11
coordinates: [ 0.6982912500000000, 0.6010895800000000, 0.3140348400000000 ]
mass: 78.960000
- symbol: Se # 12
coordinates: [ 0.1010895800000000, 0.8017087500000000, 0.8140348400000000 ]
mass: 78.960000
- symbol: Se # 13
coordinates: [ 0.2010839600000000, 0.0975179800000000, 0.6763126200000000 ]
mass: 78.960000
- symbol: Se # 14
coordinates: [ 0.4024820200000000, 0.7010839600000000, 0.1763126200000000 ]
mass: 78.960000
- symbol: Se # 15
coordinates: [ 0.5975179800000000, 0.2989160400000000, 0.1763126200000000 ]
mass: 78.960000
- symbol: Se # 16
coordinates: [ 0.7989160400000000, 0.9024820200000000, 0.6763126200000000 ]
mass: 78.960000
- symbol: Se # 17
coordinates: [ 0.2989160400000000, 0.4024820200000000, 0.8236873800000000 ]
mass: 78.960000
- symbol: Se # 18
coordinates: [ 0.0975179800000000, 0.7989160400000000, 0.3236873800000000 ]
mass: 78.960000
- symbol: Se # 19
coordinates: [ 0.9024820200000000, 0.2010839600000000, 0.3236873800000000 ]
mass: 78.960000
- symbol: Se # 20
coordinates: [ 0.7010839600000000, 0.5975179800000000, 0.8236873800000000 ]
mass: 78.960000
- symbol: Se # 21
coordinates: [ 0.6344970000000000, 0.8188788900000000, 0.9989515800000000 ]
mass: 78.960000
- symbol: Se # 22
coordinates: [ 0.6811211100000000, 0.1344970000000000, 0.4989515800000000 ]
mass: 78.960000
- symbol: Se # 23
coordinates: [ 0.3188788900000000, 0.8655030000000000, 0.4989515800000000 ]
mass: 78.960000
- symbol: Se # 24
coordinates: [ 0.3655030000000000, 0.1811211100000000, 0.9989515800000000 ]
mass: 78.960000
- symbol: Se # 25
coordinates: [ 0.8655030000000000, 0.6811211100000000, 0.5010484200000000 ]
mass: 78.960000
- symbol: Se # 26
coordinates: [ 0.8188788900000000, 0.3655030000000000, 0.0010484200000000 ]
mass: 78.960000
- symbol: Se # 27
coordinates: [ 0.1811211100000000, 0.6344970000000000, 0.0010484200000000 ]
mass: 78.960000
- symbol: Se # 28
coordinates: [ 0.1344970000000000, 0.3188788900000000, 0.5010484200000000 ]
mass: 78.960000
- symbol: Se # 29
coordinates: [ 0.7212951000000000, 0.0777595800000000, 0.0004280200000000 ]
mass: 78.960000
- symbol: Se # 30
coordinates: [ 0.4222404200000000, 0.2212951000000000, 0.5004280200000000 ]
mass: 78.960000
- symbol: Se # 31
coordinates: [ 0.5777595800000001, 0.7787049000000000, 0.5004280200000000 ]
mass: 78.960000
- symbol: Se # 32
coordinates: [ 0.2787049000000000, 0.9222404199999999, 0.0004280200000000 ]
mass: 78.960000
- symbol: Se # 33
coordinates: [ 0.7787049000000000, 0.4222404200000000, 0.4995719800000000 ]
mass: 78.960000
- symbol: Se # 34
coordinates: [ 0.0777595800000000, 0.2787049000000000, 0.9995719800000000 ]
mass: 78.960000
- symbol: Se # 35
coordinates: [ 0.9222404199999999, 0.7212951000000000, 0.9995719800000000 ]
mass: 78.960000
- symbol: Se # 36
coordinates: [ 0.2212951000000000, 0.5777595800000001, 0.4995719800000000 ]
mass: 78.960000
- symbol: Se # 37
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 38
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: La # 39
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.8657314600000000 ]
mass: 138.905470
- symbol: La # 40
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.3657314600000000 ]
mass: 138.905470
- symbol: La # 41
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.6342685400000000 ]
mass: 138.905470
- symbol: La # 42
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.1342685400000000 ]
mass: 138.905470
- symbol: La # 43
coordinates: [ 0.3036614500000000, 0.3991011600000000, 0.6457689900000000 ]
mass: 138.905470
- symbol: La # 44
coordinates: [ 0.1008988400000000, 0.8036614500000000, 0.1457689900000000 ]
mass: 138.905470
- symbol: La # 45
coordinates: [ 0.8991011600000000, 0.1963385500000000, 0.1457689900000000 ]
mass: 138.905470
- symbol: La # 46
coordinates: [ 0.6963385500000000, 0.6008988400000000, 0.6457689900000000 ]
mass: 138.905470
- symbol: La # 47
coordinates: [ 0.1963385500000000, 0.1008988400000000, 0.8542310100000000 ]
mass: 138.905470
- symbol: La # 48
coordinates: [ 0.3991011600000000, 0.6963385500000000, 0.3542310100000000 ]
mass: 138.905470
- symbol: La # 49
coordinates: [ 0.6008988400000000, 0.3036614500000000, 0.3542310100000000 ]
mass: 138.905470
- symbol: La # 50
coordinates: [ 0.8036614500000000, 0.8991011600000000, 0.8542310100000000 ]
mass: 138.905470
- symbol: La # 51
coordinates: [ 0.2060779100000000, 0.0969273700000000, 0.3697813100000000 ]
mass: 138.905470
- symbol: La # 52
coordinates: [ 0.4030726300000000, 0.7060779100000000, 0.8697813100000000 ]
mass: 138.905470
- symbol: La # 53
coordinates: [ 0.5969273700000000, 0.2939220900000000, 0.8697813100000000 ]
mass: 138.905470
- symbol: La # 54
coordinates: [ 0.7939220900000000, 0.9030726300000000, 0.3697813100000000 ]
mass: 138.905470
- symbol: La # 55
coordinates: [ 0.2939220900000000, 0.4030726300000000, 0.1302186900000000 ]
mass: 138.905470
- symbol: La # 56
coordinates: [ 0.0969273700000000, 0.7939220900000000, 0.6302186900000000 ]
mass: 138.905470
- symbol: La # 57
coordinates: [ 0.9030726300000000, 0.2060779100000000, 0.6302186900000000 ]
mass: 138.905470
- symbol: La # 58
coordinates: [ 0.7060779100000000, 0.5969273700000000, 0.1302186900000000 ]
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
- 53
- 54
- 55
- 56
- 57
- 58
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.