mp-3118-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.6218573700000007, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -4.3109286800000000, 7.4667475100000003, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 10.3671890900000001 ] # c
points:
- symbol: O # 1
coordinates: [ 0.1606422400000000, 0.9743130700000000, 0.3837096100000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.8136708200000000, 0.8393577600000000, 0.3837096100000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.0256869300000000, 0.1863291800000000, 0.3837096100000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.8393577600000000, 0.0256869300000000, 0.6162903900000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.1863291800000000, 0.1606422400000000, 0.6162903900000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.9743130700000000, 0.8136708200000000, 0.6162903900000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.5073203700000000, 0.6378080600000000, 0.5674999900000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.1304876800000000, 0.4926796300000000, 0.5674999900000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.6378080600000000, 0.1304876800000000, 0.4325000100000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.8695123200000000, 0.5073203700000000, 0.4325000100000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.4926796300000000, 0.3621919400000000, 0.4325000100000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.3621919400000000, 0.8695123200000000, 0.5674999900000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.8273089100000000, 0.3076464000000000, 0.7170429500000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.4803374900000000, 0.1726910900000000, 0.7170429500000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.6923536000000000, 0.5196625100000000, 0.7170429500000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.5060244200000000, 0.3590202700000000, 0.9496237199999999 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.8529958399999999, 0.4939755800000000, 0.9496237199999999 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6409797300000000, 0.1470041600000000, 0.9496237199999999 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.1739870400000000, 0.9711413900000000, 0.9008333200000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.7971543500000000, 0.8260129600000000, 0.9008333200000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.3044747200000000, 0.4638210200000000, 0.7658333500000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.5361789800000000, 0.8406536999999999, 0.7658333500000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.1593463000000000, 0.6955252800000000, 0.7658333500000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.0288586100000000, 0.2028456500000000, 0.9008333200000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.4939755800000000, 0.6409797300000000, 0.0503762800000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.1470041600000000, 0.5060244200000000, 0.0503762800000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.3590202700000000, 0.8529958399999999, 0.0503762800000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.1726910900000000, 0.6923536000000000, 0.2829570500000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.5196625100000000, 0.8273089100000000, 0.2829570500000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.3076464000000000, 0.4803374900000000, 0.2829570500000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.8406536999999999, 0.3044747200000000, 0.2341666500000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.4638210200000000, 0.1593463000000000, 0.2341666500000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.9711413900000000, 0.7971543500000000, 0.0991666800000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.2028456500000000, 0.1739870400000000, 0.0991666800000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.8260129600000000, 0.0288586100000000, 0.0991666800000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.6955252800000000, 0.5361789800000000, 0.2341666500000000 ]
mass: 15.999400
- symbol: Mg # 37
coordinates: [ 0.0406066900000000, 0.2651860300000000, 0.7110075200000000 ]
mass: 24.305000
- symbol: Mg # 38
coordinates: [ 0.7348139700000000, 0.7754206600000000, 0.7110075200000000 ]
mass: 24.305000
- symbol: Mg # 39
coordinates: [ 0.7754206600000000, 0.0406066900000000, 0.2889924800000000 ]
mass: 24.305000
- symbol: Mg # 40
coordinates: [ 0.2651860300000000, 0.2245793400000000, 0.2889924800000000 ]
mass: 24.305000
- symbol: Mg # 41
coordinates: [ 0.9593933100000001, 0.7348139700000000, 0.2889924800000000 ]
mass: 24.305000
- symbol: Mg # 42
coordinates: [ 0.2245793400000000, 0.9593933100000001, 0.7110075200000000 ]
mass: 24.305000
- symbol: Mg # 43
coordinates: [ 0.7072733500000000, 0.5985193599999999, 0.0443408500000000 ]
mass: 24.305000
- symbol: Mg # 44
coordinates: [ 0.4014806400000000, 0.1087539900000000, 0.0443408500000000 ]
mass: 24.305000
- symbol: Mg # 45
coordinates: [ 0.4420873200000000, 0.3739400200000000, 0.6223258100000000 ]
mass: 24.305000
- symbol: Mg # 46
coordinates: [ 0.9318527000000000, 0.5579126800000000, 0.6223258100000000 ]
mass: 24.305000
- symbol: Mg # 47
coordinates: [ 0.6260599800000000, 0.0681473000000000, 0.6223258100000000 ]
mass: 24.305000
- symbol: Mg # 48
coordinates: [ 0.8912460100000000, 0.2927266500000000, 0.0443408500000000 ]
mass: 24.305000
- symbol: Mg # 49
coordinates: [ 0.3739400200000000, 0.9318527000000000, 0.3776741900000000 ]
mass: 24.305000
- symbol: Mg # 50
coordinates: [ 0.0681473000000000, 0.4420873200000000, 0.3776741900000000 ]
mass: 24.305000
- symbol: Mg # 51
coordinates: [ 0.1087539900000000, 0.7072733500000000, 0.9556591500000000 ]
mass: 24.305000
- symbol: Mg # 52
coordinates: [ 0.5985193599999999, 0.8912460100000000, 0.9556591500000000 ]
mass: 24.305000
- symbol: Mg # 53
coordinates: [ 0.2927266500000000, 0.4014806400000000, 0.9556591500000000 ]
mass: 24.305000
- symbol: Mg # 54
coordinates: [ 0.5579126800000000, 0.6260599800000000, 0.3776741900000000 ]
mass: 24.305000
- symbol: Te # 55
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 127.600000
- symbol: Te # 56
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 127.600000
- symbol: Te # 57
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 127.600000
- symbol: Te # 58
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8333333300000000 ]
mass: 127.600000
- symbol: Te # 59
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 127.600000
- symbol: Te # 60
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1666666700000000 ]
mass: 127.600000
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.