mp-14630-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.3150171200000003, 0.0000000000000000, 0.0009215100000000 ] # a
- [ 0.0000000000000000, 11.1222669199999995, 0.0000000000000000 ] # b
- [ -6.0043341899999998, 0.0000000000000000, 10.2797077699999999 ] # c
points:
- symbol: O # 1
coordinates: [ 0.3461942800000000, 0.9087720700000000, 0.8712807400000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.6538057200000000, 0.4087720700000000, 0.6287192600000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.6538057200000000, 0.0912279300000000, 0.1287192600000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.3461942800000000, 0.5912279300000000, 0.3712807400000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.8973659400000000, 0.5207404600000000, 0.8623401300000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.1026340600000000, 0.0207404600000000, 0.6376598700000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.1026340600000000, 0.4792595400000000, 0.1376598700000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.8973659400000000, 0.9792595400000000, 0.3623401300000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.5039668899999999, 0.8960239500000000, 0.1922752600000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.4960331100000000, 0.3960239500000000, 0.3077247400000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.4960331100000000, 0.1039760500000000, 0.8077247400000001 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.5039668899999999, 0.6039760500000000, 0.6922752599999999 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.8024863300000000, 0.6068617400000000, 0.6216639500000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.1975136700000000, 0.1068617400000000, 0.8783360500000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1975136700000000, 0.3931382600000000, 0.3783360500000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8024863300000000, 0.8931382600000000, 0.1216639500000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.4848299500000000, 0.6443114900000000, 0.1965782800000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.1051562100000000, 0.7258661700000000, 0.6196301200000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.8948437900000000, 0.2741338300000000, 0.3803698800000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1051562100000000, 0.7741338300000000, 0.1196301200000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.7130202500000000, 0.8201761500000000, 0.4821273800000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.2869797500000000, 0.3201761500000000, 0.0178726200000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.2869797500000000, 0.1798238500000000, 0.5178726200000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.7130202500000000, 0.6798238500000000, 0.9821273800000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.8875530800000000, 0.8213596800000000, 0.7324177100000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.1124469200000000, 0.3213596800000000, 0.7675822900000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.1124469200000000, 0.1786403200000000, 0.2675822900000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.8875530800000000, 0.6786403200000000, 0.2324177100000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.3509067600000000, 0.9752895700000001, 0.3633384200000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.6490932400000000, 0.4752895700000000, 0.1366615800000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.6490932400000000, 0.0247104300000000, 0.6366615799999999 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.3509067600000000, 0.5247104299999999, 0.8633384200000001 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.8508746700000001, 0.9494554100000000, 0.8934072700000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.1491253300000000, 0.4494554100000000, 0.6065927300000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.1491253300000000, 0.0505445900000000, 0.1065927300000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.8508746700000001, 0.5505445900000000, 0.3934072700000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.4848299500000000, 0.8556885100000000, 0.6965782800000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.5151700500000000, 0.3556885100000000, 0.8034217200000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.5151700500000000, 0.1443114900000000, 0.3034217200000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.8948437900000000, 0.2258661700000000, 0.8803698800000000 ]
mass: 15.999400
- symbol: F # 41
coordinates: [ 0.7565702000000000, 0.2855328600000000, 0.0604272800000000 ]
mass: 18.998403
- symbol: F # 42
coordinates: [ 0.2434298000000000, 0.7855328600000000, 0.4395727200000000 ]
mass: 18.998403
- symbol: F # 43
coordinates: [ 0.7565702000000000, 0.2144671400000000, 0.5604272800000000 ]
mass: 18.998403
- symbol: F # 44
coordinates: [ 0.2434298000000000, 0.7144671400000000, 0.9395727200000000 ]
mass: 18.998403
- symbol: Si # 45
coordinates: [ 0.7134183700000000, 0.5360324600000000, 0.7085830100000000 ]
mass: 28.085500
- symbol: Si # 46
coordinates: [ 0.1222337300000000, 0.2442416200000000, 0.8898137100000000 ]
mass: 28.085500
- symbol: Si # 47
coordinates: [ 0.1222337300000000, 0.2557583800000000, 0.3898137100000000 ]
mass: 28.085500
- symbol: Si # 48
coordinates: [ 0.8777662700000000, 0.7557583800000000, 0.1101862900000000 ]
mass: 28.085500
- symbol: Si # 49
coordinates: [ 0.7150407700000000, 0.5866896300000000, 0.2410073700000000 ]
mass: 28.085500
- symbol: Si # 50
coordinates: [ 0.2849592300000000, 0.0866896300000000, 0.2589926300000000 ]
mass: 28.085500
- symbol: Si # 51
coordinates: [ 0.2849592300000000, 0.4133103700000000, 0.7589926299999999 ]
mass: 28.085500
- symbol: Si # 52
coordinates: [ 0.7150407700000000, 0.9133103700000000, 0.7410073700000001 ]
mass: 28.085500
- symbol: Si # 53
coordinates: [ 0.7134183700000000, 0.9639675400000000, 0.2085830100000000 ]
mass: 28.085500
- symbol: Si # 54
coordinates: [ 0.2865816300000000, 0.4639675400000000, 0.2914169900000000 ]
mass: 28.085500
- symbol: Si # 55
coordinates: [ 0.8777662700000000, 0.7442416200000000, 0.6101862900000000 ]
mass: 28.085500
- symbol: Si # 56
coordinates: [ 0.2865816300000000, 0.0360324600000000, 0.7914169900000000 ]
mass: 28.085500
- symbol: Y # 57
coordinates: [ 0.2558927000000000, 0.5314639900000000, 0.0185446100000000 ]
mass: 88.905850
- symbol: Y # 58
coordinates: [ 0.7441073000000000, 0.0314639900000000, 0.4814553900000000 ]
mass: 88.905850
- symbol: Y # 59
coordinates: [ 0.7441073000000000, 0.4685360100000000, 0.9814553900000000 ]
mass: 88.905850
- symbol: Y # 60
coordinates: [ 0.2558927000000000, 0.9685360100000000, 0.5185446100000000 ]
mass: 88.905850
- symbol: Y # 61
coordinates: [ 0.4042245600000000, 0.7722720900000000, 0.3112961000000000 ]
mass: 88.905850
- symbol: Y # 62
coordinates: [ 0.5957754400000000, 0.2722720900000000, 0.1887039000000000 ]
mass: 88.905850
- symbol: Y # 63
coordinates: [ 0.5957754400000000, 0.2277279100000000, 0.6887039000000000 ]
mass: 88.905850
- symbol: Y # 64
coordinates: [ 0.4042245600000000, 0.7277279100000000, 0.8112961000000000 ]
mass: 88.905850
- symbol: Y # 65
coordinates: [ 0.1945870800000000, 0.9019198400000000, 0.9957547200000000 ]
mass: 88.905850
- symbol: Y # 66
coordinates: [ 0.8054129200000000, 0.4019198400000000, 0.5042452800000000 ]
mass: 88.905850
- symbol: Y # 67
coordinates: [ 0.8054129200000000, 0.0980801600000000, 0.0042452800000000 ]
mass: 88.905850
- symbol: Y # 68
coordinates: [ 0.1945870800000000, 0.5980801600000000, 0.4957547200000000 ]
mass: 88.905850
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
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.