mp-15515-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 18.6089053600000014, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 5.4257838400000002, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 9.8859377800000008 ] # c
points:
- symbol: F # 1
coordinates: [ 0.5318707800000000, 0.0121131300000000, 0.9970148200000000 ]
mass: 18.998403
- symbol: F # 2
coordinates: [ 0.4681292200000000, 0.9878868700000000, 0.4970148200000000 ]
mass: 18.998403
- symbol: F # 3
coordinates: [ 0.0318707800000000, 0.4878868700000000, 0.9970148200000000 ]
mass: 18.998403
- symbol: F # 4
coordinates: [ 0.9681292200000000, 0.5121131300000000, 0.4970148200000000 ]
mass: 18.998403
- symbol: F # 5
coordinates: [ 0.5364075699999999, 0.4501542400000000, 0.6757880500000000 ]
mass: 18.998403
- symbol: F # 6
coordinates: [ 0.4635924300000000, 0.5498457600000000, 0.1757880500000000 ]
mass: 18.998403
- symbol: F # 7
coordinates: [ 0.0364075700000000, 0.0498457600000000, 0.6757880500000000 ]
mass: 18.998403
- symbol: F # 8
coordinates: [ 0.9635924300000001, 0.9501542400000000, 0.1757880500000000 ]
mass: 18.998403
- symbol: F # 9
coordinates: [ 0.5550964800000000, 0.2138389800000000, 0.2266212200000000 ]
mass: 18.998403
- symbol: F # 10
coordinates: [ 0.4449035200000000, 0.7861610200000000, 0.7266212200000000 ]
mass: 18.998403
- symbol: F # 11
coordinates: [ 0.0550964800000000, 0.2861610200000000, 0.2266212200000000 ]
mass: 18.998403
- symbol: F # 12
coordinates: [ 0.9449035200000000, 0.7138389800000000, 0.7266212200000000 ]
mass: 18.998403
- symbol: F # 13
coordinates: [ 0.5581212800000001, 0.4684886300000000, 0.0024893100000000 ]
mass: 18.998403
- symbol: F # 14
coordinates: [ 0.4418787200000000, 0.5315113700000000, 0.5024893100000000 ]
mass: 18.998403
- symbol: F # 15
coordinates: [ 0.0581212800000000, 0.0315113700000000, 0.0024893100000000 ]
mass: 18.998403
- symbol: F # 16
coordinates: [ 0.9418787199999999, 0.9684886300000000, 0.5024893100000000 ]
mass: 18.998403
- symbol: F # 17
coordinates: [ 0.5759496100000000, 0.9263082700000000, 0.6566841200000000 ]
mass: 18.998403
- symbol: F # 18
coordinates: [ 0.4240503900000000, 0.0736917300000000, 0.1566841200000000 ]
mass: 18.998403
- symbol: F # 19
coordinates: [ 0.3067403900000000, 0.0399941300000000, 0.5232686100000000 ]
mass: 18.998403
- symbol: F # 20
coordinates: [ 0.9240503900000000, 0.4263082700000000, 0.1566841200000000 ]
mass: 18.998403
- symbol: F # 21
coordinates: [ 0.5696133799999999, 0.6630845100000000, 0.4506014700000000 ]
mass: 18.998403
- symbol: F # 22
coordinates: [ 0.4303866200000000, 0.3369154900000000, 0.9506014699999999 ]
mass: 18.998403
- symbol: F # 23
coordinates: [ 0.0696133800000000, 0.8369154900000000, 0.4506014700000000 ]
mass: 18.998403
- symbol: F # 24
coordinates: [ 0.9303866200000001, 0.1630845100000000, 0.9506014699999999 ]
mass: 18.998403
- symbol: F # 25
coordinates: [ 0.6935189100000000, 0.7020786600000000, 0.8001805200000000 ]
mass: 18.998403
- symbol: F # 26
coordinates: [ 0.3064810900000000, 0.2979213400000000, 0.3001805200000000 ]
mass: 18.998403
- symbol: F # 27
coordinates: [ 0.1935189100000000, 0.7979213400000000, 0.8001805200000000 ]
mass: 18.998403
- symbol: F # 28
coordinates: [ 0.8064810900000000, 0.2020786600000000, 0.3001805200000000 ]
mass: 18.998403
- symbol: F # 29
coordinates: [ 0.6932596100000000, 0.9600058700000000, 0.0232686100000000 ]
mass: 18.998403
- symbol: F # 30
coordinates: [ 0.7841293200000000, 0.9985475000000000, 0.5295463100000000 ]
mass: 18.998403
- symbol: F # 31
coordinates: [ 0.1932596100000000, 0.5399941300000000, 0.0232686100000000 ]
mass: 18.998403
- symbol: F # 32
coordinates: [ 0.8067403900000000, 0.4600058700000000, 0.5232686100000000 ]
mass: 18.998403
- symbol: F # 33
coordinates: [ 0.6765107400000000, 0.0488466200000000, 0.3698550600000000 ]
mass: 18.998403
- symbol: F # 34
coordinates: [ 0.3234892600000000, 0.9511533800000000, 0.8698550600000000 ]
mass: 18.998403
- symbol: F # 35
coordinates: [ 0.1765107400000000, 0.4511533800000000, 0.3698550600000000 ]
mass: 18.998403
- symbol: F # 36
coordinates: [ 0.8234892600000000, 0.5488466200000000, 0.8698550600000000 ]
mass: 18.998403
- symbol: F # 37
coordinates: [ 0.6806798500000000, 0.3132194700000000, 0.5761188699999999 ]
mass: 18.998403
- symbol: F # 38
coordinates: [ 0.3193201500000000, 0.6867805299999999, 0.0761188700000000 ]
mass: 18.998403
- symbol: F # 39
coordinates: [ 0.1806798500000000, 0.1867805300000000, 0.5761188699999999 ]
mass: 18.998403
- symbol: F # 40
coordinates: [ 0.8193201500000000, 0.8132194700000001, 0.0761188700000000 ]
mass: 18.998403
- symbol: F # 41
coordinates: [ 0.7117058800000000, 0.5269000300000000, 0.3496969800000000 ]
mass: 18.998403
- symbol: F # 42
coordinates: [ 0.2882941200000000, 0.4730999700000000, 0.8496969800000000 ]
mass: 18.998403
- symbol: F # 43
coordinates: [ 0.2117058800000000, 0.9730999700000000, 0.3496969800000000 ]
mass: 18.998403
- symbol: F # 44
coordinates: [ 0.7882941200000000, 0.0269000300000000, 0.8496969800000000 ]
mass: 18.998403
- symbol: F # 45
coordinates: [ 0.7158706800000000, 0.4985475000000000, 0.0295463100000000 ]
mass: 18.998403
- symbol: F # 46
coordinates: [ 0.2841293200000000, 0.5014525000000000, 0.5295463100000000 ]
mass: 18.998403
- symbol: F # 47
coordinates: [ 0.2158706800000000, 0.0014525000000000, 0.0295463100000000 ]
mass: 18.998403
- symbol: F # 48
coordinates: [ 0.0759496100000000, 0.5736917300000000, 0.6566841200000000 ]
mass: 18.998403
- symbol: Na # 49
coordinates: [ 0.8140287400000000, 0.2425332100000000, 0.0642581200000000 ]
mass: 22.989769
- symbol: Na # 50
coordinates: [ 0.5666155600000000, 0.2351179100000000, 0.4627851200000000 ]
mass: 22.989769
- symbol: Na # 51
coordinates: [ 0.4333844400000000, 0.7648820900000000, 0.9627851200000000 ]
mass: 22.989769
- symbol: Na # 52
coordinates: [ 0.0666155600000000, 0.2648820900000000, 0.4627851200000000 ]
mass: 22.989769
- symbol: Na # 53
coordinates: [ 0.9333844400000000, 0.7351179100000000, 0.9627851200000000 ]
mass: 22.989769
- symbol: Na # 54
coordinates: [ 0.6859712600000000, 0.7425332100000001, 0.5642581200000000 ]
mass: 22.989769
- symbol: Na # 55
coordinates: [ 0.3140287400000000, 0.2574667900000000, 0.0642581200000000 ]
mass: 22.989769
- symbol: Na # 56
coordinates: [ 0.1859712600000000, 0.7574667899999999, 0.5642581200000000 ]
mass: 22.989769
- symbol: Al # 57
coordinates: [ 0.7435231400000000, 0.2530523000000000, 0.4373650600000000 ]
mass: 26.981539
- symbol: Al # 58
coordinates: [ 0.5071233200000000, 0.7287451800000000, 0.5889243700000000 ]
mass: 26.981539
- symbol: Al # 59
coordinates: [ 0.4928766800000000, 0.2712548200000000, 0.0889243700000000 ]
mass: 26.981539
- symbol: Al # 60
coordinates: [ 0.0071233200000000, 0.7712548200000000, 0.5889243700000000 ]
mass: 26.981539
- symbol: Al # 61
coordinates: [ 0.9928766800000000, 0.2287451800000000, 0.0889243700000000 ]
mass: 26.981539
- symbol: Al # 62
coordinates: [ 0.2564768600000000, 0.7469477000000000, 0.9373650600000000 ]
mass: 26.981539
- symbol: Al # 63
coordinates: [ 0.2435231400000000, 0.2469477000000000, 0.4373650600000000 ]
mass: 26.981539
- symbol: Al # 64
coordinates: [ 0.7564768600000000, 0.7530523000000000, 0.9373650600000000 ]
mass: 26.981539
- symbol: Ba # 65
coordinates: [ 0.8613538200000000, 0.7349984200000000, 0.3296541700000000 ]
mass: 137.327000
- symbol: Ba # 66
coordinates: [ 0.1386461800000000, 0.2650015800000000, 0.8296541700000000 ]
mass: 137.327000
- symbol: Ba # 67
coordinates: [ 0.3613538200000000, 0.7650015800000000, 0.3296541700000000 ]
mass: 137.327000
- symbol: Ba # 68
coordinates: [ 0.6386461800000000, 0.2349984200000000, 0.8296541700000000 ]
mass: 137.327000
- symbol: Ba # 69
coordinates: [ 0.8894604600000000, 0.2401433100000000, 0.6976978100000000 ]
mass: 137.327000
- symbol: Ba # 70
coordinates: [ 0.6105395400000000, 0.7401433100000000, 0.1976978100000000 ]
mass: 137.327000
- symbol: Ba # 71
coordinates: [ 0.3894604600000000, 0.2598566900000000, 0.6976978100000000 ]
mass: 137.327000
- symbol: Ba # 72
coordinates: [ 0.1105395400000000, 0.7598566900000000, 0.1976978100000000 ]
mass: 137.327000
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
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.