mp-22189-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.4844191999999996, 0.0000000200000000, 0.0000000000000000 ] # a
- [ -4.7422096199999997, 8.2137479599999992, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 9.0405837400000006 ] # c
points:
- symbol: O # 1
coordinates: [ 0.0230087700000000, 0.8017575100000000, 0.3968565800000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.1982424900000000, 0.2212512600000000, 0.3968565800000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.7787487400000001, 0.9769912300000000, 0.3968565800000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.9769912300000000, 0.1982424900000000, 0.6031434200000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.8017575100000000, 0.7787487400000001, 0.6031434200000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.2212512600000000, 0.0230087700000000, 0.6031434200000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.5105934400000000, 0.1466712800000000, 0.4489878900000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.3639221600000000, 0.5105934400000000, 0.5510121100000001 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.1466712800000000, 0.6360778400000000, 0.5510121100000001 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.4894065600000000, 0.8533287200000000, 0.5510121100000001 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.6360778400000000, 0.4894065600000000, 0.4489878900000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.8533287200000000, 0.3639221600000000, 0.4489878900000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.6896754400000000, 0.1350908500000000, 0.7301899200000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8649091500000000, 0.5545845900000000, 0.7301899200000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.4454154100000000, 0.3103245600000000, 0.7301899200000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.6436579000000000, 0.5315758200000000, 0.9364767500000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.4684241800000000, 0.1120820800000000, 0.9364767500000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.8879179200000000, 0.3563421000000000, 0.9364767500000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.1772601000000000, 0.4800046100000000, 0.7823212200000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.0305888300000000, 0.8439267700000000, 0.8843454500000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.8133379400000000, 0.9694111700000000, 0.8843454500000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.1560732300000000, 0.1866620600000000, 0.8843454500000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.3027445000000000, 0.8227399000000000, 0.7823212200000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.5199953899999999, 0.6972555000000000, 0.7823212200000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.3563421000000000, 0.4684241800000000, 0.0635232500000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.5315758200000000, 0.8879179200000000, 0.0635232500000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.1120820800000000, 0.6436579000000000, 0.0635232500000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.3103245600000000, 0.8649091500000000, 0.2698100800000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.1350908500000000, 0.4454154100000000, 0.2698100800000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.5545845900000000, 0.6896754400000000, 0.2698100800000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.8439267700000000, 0.8133379400000000, 0.1156545500000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.6972555000000000, 0.1772601000000000, 0.2176787800000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.4800046100000000, 0.3027445000000000, 0.2176787800000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.8227399000000000, 0.5199953899999999, 0.2176787800000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.9694111700000000, 0.1560732300000000, 0.1156545500000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.1866620600000000, 0.0305888300000000, 0.1156545500000000 ]
mass: 15.999400
- symbol: In # 37
coordinates: [ 0.7853576100000000, 0.7482721000000000, 0.3554036300000000 ]
mass: 114.818000
- symbol: In # 38
coordinates: [ 0.2517279000000000, 0.0370855100000000, 0.3554036300000000 ]
mass: 114.818000
- symbol: In # 39
coordinates: [ 0.9629144900000000, 0.2146423900000000, 0.3554036300000000 ]
mass: 114.818000
- symbol: In # 40
coordinates: [ 0.2146423900000000, 0.2517279000000000, 0.6445963700000000 ]
mass: 114.818000
- symbol: In # 41
coordinates: [ 0.7482721000000000, 0.9629144900000000, 0.6445963700000000 ]
mass: 114.818000
- symbol: In # 42
coordinates: [ 0.0370855100000000, 0.7853576100000000, 0.6445963700000000 ]
mass: 114.818000
- symbol: In # 43
coordinates: [ 0.4520242800000000, 0.0816054300000000, 0.6887369600000000 ]
mass: 114.818000
- symbol: In # 44
coordinates: [ 0.9183945700000000, 0.3704188500000000, 0.6887369600000000 ]
mass: 114.818000
- symbol: In # 45
coordinates: [ 0.6295811500000000, 0.5479757200000001, 0.6887369600000000 ]
mass: 114.818000
- symbol: In # 46
coordinates: [ 0.8813090600000000, 0.5850612400000000, 0.9779297000000000 ]
mass: 114.818000
- symbol: In # 47
coordinates: [ 0.4149387600000000, 0.2962478200000000, 0.9779297000000000 ]
mass: 114.818000
- symbol: In # 48
coordinates: [ 0.7037521799999999, 0.1186909400000000, 0.9779297000000000 ]
mass: 114.818000
- symbol: In # 49
coordinates: [ 0.1186909400000000, 0.4149387600000000, 0.0220703000000000 ]
mass: 114.818000
- symbol: In # 50
coordinates: [ 0.5850612400000000, 0.7037521799999999, 0.0220703000000000 ]
mass: 114.818000
- symbol: In # 51
coordinates: [ 0.2962478200000000, 0.8813090600000000, 0.0220703000000000 ]
mass: 114.818000
- symbol: In # 52
coordinates: [ 0.5479757200000001, 0.9183945700000000, 0.3112630400000000 ]
mass: 114.818000
- symbol: In # 53
coordinates: [ 0.0816054300000000, 0.6295811500000000, 0.3112630400000000 ]
mass: 114.818000
- symbol: In # 54
coordinates: [ 0.3704188500000000, 0.4520242800000000, 0.3112630400000000 ]
mass: 114.818000
- symbol: Te # 55
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 127.600000
- symbol: Te # 56
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 127.600000
- symbol: Te # 57
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 127.600000
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
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.