mp-15865-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 13.7112156499999998, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 6.8041075199999996, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 11.2808793099999995 ] # c
points:
- symbol: O # 1
coordinates: [ 0.2566096100000000, 0.5314499300000000, 0.6054765800000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.0986061300000000, 0.3173339600000000, 0.2132995000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.4013938700000000, 0.8173339600000000, 0.7132995000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.5986061300000000, 0.1826660400000000, 0.2132995000000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.1025360300000000, 0.6857497900000000, 0.7520030900000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.8974639700000000, 0.3142502100000000, 0.2520030900000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.6025360300000000, 0.8142502100000000, 0.7520030900000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.3974639700000000, 0.1857497900000000, 0.2520030900000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.2418893900000000, 0.9507290100000000, 0.8699491700000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.7581106100000000, 0.0492709900000000, 0.3699491700000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.7418893900000000, 0.5492709900000000, 0.8699491700000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.2581106100000000, 0.4507290100000000, 0.3699491700000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.2433903900000000, 0.0314499300000000, 0.1054765800000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.7566096100000000, 0.9685500700000000, 0.6054765800000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.7433903900000000, 0.4685500700000000, 0.1054765800000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.9013938700000000, 0.6826660400000000, 0.7132995000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3865393100000000, 0.1959407900000000, 0.9581648800000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6134606900000000, 0.8040592100000000, 0.4581648800000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.8865393100000000, 0.3040592100000000, 0.9581648800000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.9905167400000000, 0.9668253999999999, 0.8564171300000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.3884432700000000, 0.7993750800000000, 0.0156954400000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.6115567300000000, 0.2006249200000000, 0.5156954400000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.8884432700000000, 0.7006249200000000, 0.0156954400000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.1115567300000000, 0.2993750800000000, 0.5156954400000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.4848353200000000, 0.4841149800000000, 0.1201057200000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.5151646800000000, 0.5158850200000000, 0.6201057200000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.9848353200000000, 0.0158850200000000, 0.1201057200000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.0151646800000000, 0.9841149800000000, 0.6201057200000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.5094832600000000, 0.4668254000000000, 0.3564171300000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.4905167400000000, 0.5331746000000001, 0.8564171300000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.0094832600000000, 0.0331746000000000, 0.3564171300000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.1134606900000000, 0.6959407900000000, 0.4581648800000000 ]
mass: 15.999400
- symbol: F # 33
coordinates: [ 0.2757784900000000, 0.4669048300000000, 0.1105372400000000 ]
mass: 18.998403
- symbol: F # 34
coordinates: [ 0.7242215100000000, 0.5330951700000000, 0.6105372400000000 ]
mass: 18.998403
- symbol: F # 35
coordinates: [ 0.7757784900000000, 0.0330951700000000, 0.1105372400000000 ]
mass: 18.998403
- symbol: F # 36
coordinates: [ 0.2242215100000000, 0.9669048300000000, 0.6105372400000000 ]
mass: 18.998403
- symbol: F # 37
coordinates: [ 0.2247486900000000, 0.0388134200000000, 0.3611340100000000 ]
mass: 18.998403
- symbol: F # 38
coordinates: [ 0.7752513100000000, 0.9611865800000000, 0.8611340100000000 ]
mass: 18.998403
- symbol: F # 39
coordinates: [ 0.7247486900000000, 0.4611865800000000, 0.3611340100000000 ]
mass: 18.998403
- symbol: F # 40
coordinates: [ 0.2752513100000000, 0.5388134200000000, 0.8611340100000000 ]
mass: 18.998403
- symbol: Sc # 41
coordinates: [ 0.1117817700000000, 0.9936464400000000, 0.4823597100000000 ]
mass: 44.955912
- symbol: Sc # 42
coordinates: [ 0.3882182300000000, 0.4936464400000000, 0.9823597100000000 ]
mass: 44.955912
- symbol: Sc # 43
coordinates: [ 0.6117817700000000, 0.5063535600000000, 0.4823597100000000 ]
mass: 44.955912
- symbol: Sc # 44
coordinates: [ 0.8882182300000000, 0.0063535600000000, 0.9823597100000000 ]
mass: 44.955912
- symbol: Sc # 45
coordinates: [ 0.2462339600000000, 0.2507803200000000, 0.2318492200000000 ]
mass: 44.955912
- symbol: Sc # 46
coordinates: [ 0.7537660400000000, 0.7492196800000001, 0.7318492200000000 ]
mass: 44.955912
- symbol: Sc # 47
coordinates: [ 0.7462339600000000, 0.2492196800000000, 0.2318492200000000 ]
mass: 44.955912
- symbol: Sc # 48
coordinates: [ 0.2537660400000000, 0.7507803199999999, 0.7318492200000000 ]
mass: 44.955912
- symbol: As # 49
coordinates: [ 0.3172797200000000, 0.9966373800000000, 0.9860165400000001 ]
mass: 74.921600
- symbol: As # 50
coordinates: [ 0.5010804000000000, 0.6763137299999999, 0.7337237400000000 ]
mass: 74.921600
- symbol: As # 51
coordinates: [ 0.9989196000000000, 0.1763137300000000, 0.2337237400000000 ]
mass: 74.921600
- symbol: As # 52
coordinates: [ 0.0010804000000000, 0.8236862700000001, 0.7337237400000000 ]
mass: 74.921600
- symbol: As # 53
coordinates: [ 0.4989196000000000, 0.3236862700000000, 0.2337237400000000 ]
mass: 74.921600
- symbol: As # 54
coordinates: [ 0.1827202800000000, 0.4966373800000000, 0.4860165400000000 ]
mass: 74.921600
- symbol: As # 55
coordinates: [ 0.8172797200000000, 0.5033626200000000, 0.9860165400000001 ]
mass: 74.921600
- symbol: As # 56
coordinates: [ 0.6827202800000000, 0.0033626200000000, 0.4860165400000000 ]
mass: 74.921600
- symbol: Rb # 57
coordinates: [ 0.3934002700000000, 0.1999418400000000, 0.5393151600000000 ]
mass: 85.467800
- symbol: Rb # 58
coordinates: [ 0.6065997300000000, 0.8000581600000000, 0.0393151600000000 ]
mass: 85.467800
- symbol: Rb # 59
coordinates: [ 0.8934002700000000, 0.3000581600000000, 0.5393151600000000 ]
mass: 85.467800
- symbol: Rb # 60
coordinates: [ 0.1065997300000000, 0.6999418400000000, 0.0393151600000000 ]
mass: 85.467800
- symbol: Rb # 61
coordinates: [ 0.1251657400000000, 0.2710631100000000, 0.7811528800000000 ]
mass: 85.467800
- symbol: Rb # 62
coordinates: [ 0.8748342600000000, 0.7289368899999999, 0.2811528800000000 ]
mass: 85.467800
- symbol: Rb # 63
coordinates: [ 0.6251657400000000, 0.2289368900000000, 0.7811528800000000 ]
mass: 85.467800
- symbol: Rb # 64
coordinates: [ 0.3748342600000000, 0.7710631100000001, 0.2811528800000000 ]
mass: 85.467800
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
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.