mp-560927-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.3008986499999997, 0.0000000000000000, 0.0045924700000000 ] # a
- [ 0.0000000000000000, 10.3707487100000009, 0.0000000000000000 ] # b
- [ -3.4760380799999999, 0.0000000000000000, 10.5454561400000006 ] # c
points:
- symbol: Y # 1
coordinates: [ 0.2238150300000000, 0.5946810000000000, 0.6958146300000000 ]
mass: 88.905850
- symbol: Y # 2
coordinates: [ 0.5845619399999999, 0.3839182000000000, 0.9102052700000000 ]
mass: 88.905850
- symbol: Y # 3
coordinates: [ 0.0911463600000000, 0.3677075200000000, 0.9413593099999999 ]
mass: 88.905850
- symbol: Y # 4
coordinates: [ 0.5845619399999999, 0.1160818000000000, 0.4102052700000000 ]
mass: 88.905850
- symbol: Y # 5
coordinates: [ 0.2238150300000000, 0.9053190000000000, 0.1958146300000000 ]
mass: 88.905850
- symbol: Y # 6
coordinates: [ 0.7761849700000000, 0.0946810000000000, 0.8041853700000000 ]
mass: 88.905850
- symbol: Y # 7
coordinates: [ 0.7332641600000001, 0.6137670200000001, 0.7150340700000000 ]
mass: 88.905850
- symbol: Y # 8
coordinates: [ 0.7332641600000001, 0.8862329799999999, 0.2150340700000000 ]
mass: 88.905850
- symbol: Y # 9
coordinates: [ 0.2667358400000000, 0.1137670200000000, 0.7849659300000000 ]
mass: 88.905850
- symbol: Y # 10
coordinates: [ 0.0911463600000000, 0.1322924800000000, 0.4413593100000000 ]
mass: 88.905850
- symbol: Y # 11
coordinates: [ 0.2667358400000000, 0.3862329800000000, 0.2849659300000000 ]
mass: 88.905850
- symbol: Y # 12
coordinates: [ 0.9088536400000000, 0.8677075200000000, 0.5586406900000001 ]
mass: 88.905850
- symbol: Y # 13
coordinates: [ 0.4154380600000000, 0.8839182000000000, 0.5897947300000000 ]
mass: 88.905850
- symbol: Y # 14
coordinates: [ 0.4154380600000000, 0.6160818000000000, 0.0897947300000000 ]
mass: 88.905850
- symbol: Y # 15
coordinates: [ 0.7761849700000000, 0.4053190000000000, 0.3041853700000000 ]
mass: 88.905850
- symbol: Y # 16
coordinates: [ 0.9088536400000000, 0.6322924800000000, 0.0586406900000000 ]
mass: 88.905850
- symbol: Al # 17
coordinates: [ 0.4126412300000000, 0.3207824700000000, 0.6144505500000000 ]
mass: 26.981539
- symbol: Al # 18
coordinates: [ 0.5873587700000000, 0.8207824700000000, 0.8855494500000000 ]
mass: 26.981539
- symbol: Al # 19
coordinates: [ 0.5873587700000000, 0.6792175300000000, 0.3855494500000000 ]
mass: 26.981539
- symbol: Al # 20
coordinates: [ 0.9528849700000001, 0.1737837600000000, 0.1233941600000000 ]
mass: 26.981539
- symbol: Al # 21
coordinates: [ 0.0471150300000000, 0.6737837600000000, 0.3766058400000000 ]
mass: 26.981539
- symbol: Al # 22
coordinates: [ 0.0471150300000000, 0.8262162400000000, 0.8766058400000000 ]
mass: 26.981539
- symbol: Al # 23
coordinates: [ 0.9528849700000001, 0.3262162400000000, 0.6233941600000000 ]
mass: 26.981539
- symbol: Al # 24
coordinates: [ 0.4126412300000000, 0.1792175300000000, 0.1144505500000000 ]
mass: 26.981539
- symbol: O # 25
coordinates: [ 0.5337283800000000, 0.2709436100000000, 0.2477326700000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.9758450400000001, 0.2575218200000000, 0.2663514500000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.9758450400000001, 0.2424781800000000, 0.7663514500000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.4755846400000000, 0.0229665700000000, 0.1721652200000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.4662716200000000, 0.7709436100000000, 0.2522673300000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.1805105100000000, 0.7635771500000000, 0.0238484800000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.5244153600000000, 0.5229665700000000, 0.3278347800000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.8191853200000000, 0.7243857100000000, 0.3834149400000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.0680057900000000, 0.9920991800000000, 0.8589776600000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.0241549600000000, 0.7424781800000000, 0.7336485500000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.4755846400000000, 0.4770334300000000, 0.6721652200000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.0680057900000000, 0.5079008200000000, 0.3589776600000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.1805105100000000, 0.7364228500000000, 0.5238484799999999 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.1808146800000000, 0.2756142900000000, 0.6165850600000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.9319942100000000, 0.4920991800000000, 0.6410223400000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.8342378700000000, 0.4998625000000000, 0.8913912899999999 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.8342378700000000, 0.0001375000000000, 0.3913912900000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.3861250900000000, 0.2628514600000000, 0.4612980900000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.9319942100000000, 0.0079008200000000, 0.1410223400000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.5337283800000000, 0.2290563900000000, 0.7477326700000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.5244153600000000, 0.9770334300000000, 0.8278347800000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.4662716200000000, 0.7290563900000000, 0.7522673300000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.0241549600000000, 0.7575218200000000, 0.2336485500000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.3108051800000000, 0.9960612400000000, 0.3940250900000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.1657621300000000, 0.9998625000000000, 0.6086087100000001 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.6891948200000000, 0.0039387600000000, 0.6059749100000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.3861250900000000, 0.2371485400000000, 0.9612980900000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.1657621300000000, 0.5001375000000000, 0.1086087100000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.1808146800000000, 0.2243857100000000, 0.1165850600000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.8194894900000000, 0.2635771500000000, 0.4761515200000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.8191853200000000, 0.7756142900000000, 0.8834149400000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.3108051800000000, 0.5039387600000000, 0.8940250900000000 ]
mass: 15.999400
- symbol: O # 57
coordinates: [ 0.6138749100000001, 0.7371485400000000, 0.5387019100000000 ]
mass: 15.999400
- symbol: O # 58
coordinates: [ 0.8194894900000000, 0.2364228500000000, 0.9761515200000001 ]
mass: 15.999400
- symbol: O # 59
coordinates: [ 0.6891948200000000, 0.4960612400000000, 0.1059749100000000 ]
mass: 15.999400
- symbol: O # 60
coordinates: [ 0.6138749100000001, 0.7628514600000000, 0.0387019100000000 ]
mass: 15.999400
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
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.