Materials id 14630 / Y3Si3O10F / P2_1/c (14)

Phonon band structure

../../_images/mp-14630-band.png

Phonon DOS

../../_images/mp-14630-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14630-tprops.png

POSCAR.yaml

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

Citation

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.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.

license