mp-15095-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.3328227000000004, 0.0000000000000000, 0.0004679700000000 ] # a
- [ 0.0000000000000000, 10.0687177499999994, 0.0000000000000000 ] # b
- [ -0.2168271500000000, 0.0000000000000000, 10.3904026700000003 ] # c
points:
- symbol: O # 1
coordinates: [ 0.1582812900000000, 0.6092895800000000, 0.9828594000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.8417187100000000, 0.1092895800000000, 0.5171406000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.8417187100000000, 0.3907104200000000, 0.0171406000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.1582812900000000, 0.8907104200000000, 0.4828594000000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.5910235900000000, 0.8825885100000000, 0.5095397000000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.4089764100000000, 0.3825885100000000, 0.9904603000000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.4089764100000000, 0.1174114900000000, 0.4904603000000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.5910235900000000, 0.6174114900000000, 0.0095397000000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.8800455800000000, 0.8296918900000000, 0.9565737300000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.1199544200000000, 0.3296918900000000, 0.5434262700000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.1199544200000000, 0.1703081100000000, 0.0434262700000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.8800455800000000, 0.6703081100000000, 0.4565737300000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.8020210500000000, 0.0023634500000000, 0.7641882200000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.1979789500000000, 0.5023634500000000, 0.7358117800000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.6458662900000000, 0.1076593200000000, 0.0311345800000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.1979789500000000, 0.9976365500000000, 0.2358117800000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.8525869500000000, 0.7684786600000000, 0.2200994100000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.1474130500000000, 0.2684786600000000, 0.2799005900000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.1474130500000000, 0.2315213400000000, 0.7799005900000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.8525869500000000, 0.7315213400000000, 0.7200994100000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.6016400500000000, 0.2313213500000000, 0.7397774900000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.3983599500000000, 0.7313213500000000, 0.7602225100000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.3983599500000000, 0.7686786500000000, 0.2602225100000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.6016400500000000, 0.2686786500000000, 0.2397774900000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.1158879800000000, 0.6076902300000000, 0.2674429600000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.8841120200000000, 0.1076902300000000, 0.2325570400000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.8841120200000000, 0.3923097700000000, 0.7325570400000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.1158879800000000, 0.8923097700000000, 0.7674429600000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.5858046099999999, 0.9954707900000000, 0.2586492800000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.4141953900000000, 0.4954707900000000, 0.2413507200000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.4141953900000000, 0.0045292100000000, 0.7413507200000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.5858046099999999, 0.5045292100000000, 0.7586492800000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.6458662900000000, 0.3923406800000000, 0.5311345800000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.3541337100000000, 0.8923406800000000, 0.9688654200000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.3541337100000000, 0.6076593200000000, 0.4688654200000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.8020210500000000, 0.4976365500000000, 0.2641882200000000 ]
mass: 15.999400
- symbol: Si # 37
coordinates: [ 0.8992469500000000, 0.8629483000000000, 0.8054432700000000 ]
mass: 28.085500
- symbol: Si # 38
coordinates: [ 0.1007530500000000, 0.3629483000000000, 0.6945567300000000 ]
mass: 28.085500
- symbol: Si # 39
coordinates: [ 0.1007530500000000, 0.1370517000000000, 0.1945567300000000 ]
mass: 28.085500
- symbol: Si # 40
coordinates: [ 0.8992469500000000, 0.6370517000000000, 0.3054432700000000 ]
mass: 28.085500
- symbol: Si # 41
coordinates: [ 0.3324878900000000, 0.8752615300000000, 0.8156047199999999 ]
mass: 28.085500
- symbol: Si # 42
coordinates: [ 0.6675121100000000, 0.3752615300000000, 0.6843952800000001 ]
mass: 28.085500
- symbol: Si # 43
coordinates: [ 0.6675121100000000, 0.1247384700000000, 0.1843952800000000 ]
mass: 28.085500
- symbol: Si # 44
coordinates: [ 0.3324878900000000, 0.6247384700000000, 0.3156047200000000 ]
mass: 28.085500
- symbol: Ca # 45
coordinates: [ 0.1370509800000000, 0.0799386900000000, 0.6102434900000000 ]
mass: 40.078000
- symbol: Ca # 46
coordinates: [ 0.8629490200000000, 0.5799386900000000, 0.8897565100000000 ]
mass: 40.078000
- symbol: Ca # 47
coordinates: [ 0.8629490200000000, 0.9200613100000000, 0.3897565100000000 ]
mass: 40.078000
- symbol: Ca # 48
coordinates: [ 0.1370509800000000, 0.4200613100000000, 0.1102434900000000 ]
mass: 40.078000
- symbol: Ca # 49
coordinates: [ 0.6184110100000000, 0.6657230700000000, 0.5838570300000000 ]
mass: 40.078000
- symbol: Ca # 50
coordinates: [ 0.3815889900000000, 0.1657230700000000, 0.9161429700000000 ]
mass: 40.078000
- symbol: Ca # 51
coordinates: [ 0.3815889900000000, 0.3342769300000000, 0.4161429700000000 ]
mass: 40.078000
- symbol: Ca # 52
coordinates: [ 0.6184110100000000, 0.8342769300000000, 0.0838570300000000 ]
mass: 40.078000
- symbol: Ca # 53
coordinates: [ 0.1271693700000000, 0.6963767300000000, 0.5970149100000000 ]
mass: 40.078000
- symbol: Ca # 54
coordinates: [ 0.8728306300000001, 0.1963767300000000, 0.9029850900000000 ]
mass: 40.078000
- symbol: Ca # 55
coordinates: [ 0.8728306300000001, 0.3036232700000000, 0.4029850900000000 ]
mass: 40.078000
- symbol: Ca # 56
coordinates: [ 0.1271693700000000, 0.8036232700000000, 0.0970149100000000 ]
mass: 40.078000
- symbol: Sn # 57
coordinates: [ 0.6198142900000000, 0.4403923200000000, 0.1175839200000000 ]
mass: 118.710000
- symbol: Sn # 58
coordinates: [ 0.3801857100000000, 0.9403923199999999, 0.3824160800000000 ]
mass: 118.710000
- symbol: Sn # 59
coordinates: [ 0.3801857100000000, 0.5596076800000001, 0.8824160800000000 ]
mass: 118.710000
- symbol: Sn # 60
coordinates: [ 0.6198142900000000, 0.0596076800000000, 0.6175839200000000 ]
mass: 118.710000
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.