mp-14665-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.6285907900000005, 0.0000000000000000, 0.0185639800000000 ] # a
- [ 0.0000000000000000, 7.1663719199999996, 0.0000000000000000 ] # b
- [ -0.4664781400000000, 0.0000000000000000, 10.6502119900000007 ] # c
points:
- symbol: O # 1
coordinates: [ 0.3961207200000000, 0.0312797900000000, 0.6318663700000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.6038792800000000, 0.5312797900000000, 0.8681336300000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.6038792800000000, 0.9687202100000000, 0.3681336300000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.3961207200000000, 0.4687202100000000, 0.1318663700000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.3021640900000000, 0.2508315300000000, 0.9671364200000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.6978359100000000, 0.7508315300000000, 0.5328635800000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.6978359100000000, 0.7491684700000000, 0.0328635800000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.3021640900000000, 0.2491684700000000, 0.4671364200000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.2460001700000000, 0.3041329800000000, 0.6863442300000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.7539998300000000, 0.8041329800000000, 0.8136557700000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.7539998300000000, 0.6958670200000000, 0.3136557700000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.2460001700000000, 0.1958670200000000, 0.1863442300000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.8767395400000000, 0.5547980600000000, 0.9386682600000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.1232604600000000, 0.0547980600000000, 0.5613317400000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1232604600000000, 0.4452019400000000, 0.0613317400000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8767395400000000, 0.9452019400000000, 0.4386682600000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.8752303600000000, 0.3222135100000000, 0.4818867900000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.1247696400000000, 0.8222135100000000, 0.0181132100000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.1247696400000000, 0.6777864900000000, 0.5181132100000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.8752303600000000, 0.1777864900000000, 0.9818867900000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.6498378299999999, 0.1436779800000000, 0.1068958400000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.3501621700000000, 0.6436779800000000, 0.3931041600000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.3501621700000000, 0.8563220200000000, 0.8931041600000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.6498378299999999, 0.3563220200000000, 0.6068958400000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.8646406500000000, 0.3329961600000000, 0.1895516900000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.1353593500000000, 0.8329961600000000, 0.3104483100000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.1353593500000000, 0.6670038400000000, 0.8104483099999999 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.8646406500000000, 0.1670038400000000, 0.6895516900000001 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.9012912600000000, 0.0084380400000000, 0.1782596700000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.0987087400000000, 0.5084380400000000, 0.3217403300000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.0987087400000000, 0.9915619600000000, 0.8217403300000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.9012912600000000, 0.4915619600000000, 0.6782596700000000 ]
mass: 15.999400
- symbol: S # 33
coordinates: [ 0.2742078300000000, 0.1581844300000000, 0.5899624900000000 ]
mass: 32.065000
- symbol: S # 34
coordinates: [ 0.7257921700000000, 0.6581844300000000, 0.9100375100000000 ]
mass: 32.065000
- symbol: S # 35
coordinates: [ 0.7257921700000000, 0.8418155700000000, 0.4100375100000000 ]
mass: 32.065000
- symbol: S # 36
coordinates: [ 0.2742078300000000, 0.3418155700000000, 0.0899624900000000 ]
mass: 32.065000
- symbol: S # 37
coordinates: [ 0.8168029300000000, 0.3344621800000000, 0.6096301600000000 ]
mass: 32.065000
- symbol: S # 38
coordinates: [ 0.1831970700000000, 0.8344621800000001, 0.8903698400000000 ]
mass: 32.065000
- symbol: S # 39
coordinates: [ 0.1831970700000000, 0.6655378199999999, 0.3903698400000000 ]
mass: 32.065000
- symbol: S # 40
coordinates: [ 0.8168029300000000, 0.1655378200000000, 0.1096301600000000 ]
mass: 32.065000
- symbol: K # 41
coordinates: [ 0.5644717400000000, 0.1479977600000000, 0.8441052800000000 ]
mass: 39.098300
- symbol: K # 42
coordinates: [ 0.4355282600000000, 0.6479977600000000, 0.6558947200000000 ]
mass: 39.098300
- symbol: K # 43
coordinates: [ 0.4355282600000000, 0.8520022400000000, 0.1558947200000000 ]
mass: 39.098300
- symbol: K # 44
coordinates: [ 0.5644717400000000, 0.3520022400000000, 0.3441052800000000 ]
mass: 39.098300
- symbol: Nd # 45
coordinates: [ 0.0567252500000000, 0.3315567500000000, 0.8488471500000000 ]
mass: 144.242000
- symbol: Nd # 46
coordinates: [ 0.9432747500000001, 0.8315567500000000, 0.6511528500000000 ]
mass: 144.242000
- symbol: Nd # 47
coordinates: [ 0.9432747500000001, 0.6684432500000000, 0.1511528500000000 ]
mass: 144.242000
- symbol: Nd # 48
coordinates: [ 0.0567252500000000, 0.1684432500000000, 0.3488471500000000 ]
mass: 144.242000
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
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.