mp-16160-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 11.7580428200000000, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 5.9993037500000002, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 11.7902994299999992 ] # c
points:
- symbol: O # 1
coordinates: [ 0.6149500700000000, 0.0605149500000000, 0.4456532500000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.3850499300000000, 0.0605149500000000, 0.0543467500000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.8850499300000000, 0.4394850500000000, 0.9456532500000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.1149500700000000, 0.4394850500000000, 0.5543467500000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.3850499300000000, 0.9394850500000000, 0.5543467500000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.6149500700000000, 0.9394850500000000, 0.9456532500000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.1149500700000000, 0.5605149500000000, 0.0543467500000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.8850499300000000, 0.5605149500000000, 0.4456532500000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.8370891600000000, 0.0616483200000000, 0.3508856800000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.1629108400000000, 0.0616483200000000, 0.1491143200000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.6629108400000000, 0.4383516800000000, 0.8508856800000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.3370891600000000, 0.4383516800000000, 0.6491143200000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1629108400000000, 0.9383516800000000, 0.6491143200000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8370891600000000, 0.9383516800000000, 0.8508856800000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.8030604000000000, 0.3737330500000000, 0.1587625600000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.3370891600000000, 0.5616483200000000, 0.1491143200000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.5755997000000000, 0.3851135200000000, 0.0889235600000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.4244003000000000, 0.3851135200000000, 0.4110764400000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.9244003000000000, 0.1148864800000000, 0.5889235600000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.0755997000000000, 0.1148864800000000, 0.9110764400000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.4244003000000000, 0.6148864800000000, 0.9110764400000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.5755997000000000, 0.6148864800000000, 0.5889235600000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.0755997000000000, 0.8851135200000000, 0.4110764400000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.9244003000000000, 0.8851135200000000, 0.0889235600000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.5000000000000000, 0.9761163100000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.0000000000000000, 0.5238836900000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.5000000000000000, 0.0238836900000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.0000000000000000, 0.4761163100000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.6969396000000000, 0.8737330500000000, 0.1587625600000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.3030604000000000, 0.8737330500000000, 0.3412374400000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.8030604000000000, 0.6262669500000000, 0.6587625600000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.1969396000000000, 0.6262669500000000, 0.8412374400000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.3030604000000000, 0.1262669500000000, 0.8412374400000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.6969396000000000, 0.1262669500000000, 0.6587625600000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.1969396000000000, 0.3737330500000000, 0.3412374400000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.6629108400000000, 0.5616483200000000, 0.3508856800000000 ]
mass: 15.999400
- symbol: Sm # 37
coordinates: [ 0.9881086900000000, 0.2582579300000000, 0.0897993200000000 ]
mass: 150.360000
- symbol: Sm # 38
coordinates: [ 0.0118913100000000, 0.2582579300000000, 0.4102006800000000 ]
mass: 150.360000
- symbol: Sm # 39
coordinates: [ 0.5118913100000000, 0.2417420700000000, 0.5897993200000000 ]
mass: 150.360000
- symbol: Sm # 40
coordinates: [ 0.4881086900000000, 0.2417420700000000, 0.9102006800000000 ]
mass: 150.360000
- symbol: Sm # 41
coordinates: [ 0.0118913100000000, 0.7417420700000000, 0.9102006800000000 ]
mass: 150.360000
- symbol: Sm # 42
coordinates: [ 0.9881086900000000, 0.7417420700000000, 0.5897993200000000 ]
mass: 150.360000
- symbol: Sm # 43
coordinates: [ 0.4881086900000000, 0.7582579300000000, 0.4102006800000000 ]
mass: 150.360000
- symbol: Sm # 44
coordinates: [ 0.5118913100000000, 0.7582579300000000, 0.0897993200000000 ]
mass: 150.360000
- symbol: Sm # 45
coordinates: [ 0.6590394200000000, 0.1976318800000000, 0.2643043400000000 ]
mass: 150.360000
- symbol: Sm # 46
coordinates: [ 0.3409605800000000, 0.1976318800000000, 0.2356956600000000 ]
mass: 150.360000
- symbol: Sm # 47
coordinates: [ 0.8409605800000000, 0.3023681200000000, 0.7643043400000000 ]
mass: 150.360000
- symbol: Sm # 48
coordinates: [ 0.1590394200000000, 0.3023681200000000, 0.7356956600000000 ]
mass: 150.360000
- symbol: Sm # 49
coordinates: [ 0.3409605800000000, 0.8023681200000000, 0.7356956600000000 ]
mass: 150.360000
- symbol: Sm # 50
coordinates: [ 0.6590394200000000, 0.8023681200000000, 0.7643043400000000 ]
mass: 150.360000
- symbol: Sm # 51
coordinates: [ 0.1590394200000000, 0.6976318800000000, 0.2356956600000000 ]
mass: 150.360000
- symbol: Sm # 52
coordinates: [ 0.8409605800000000, 0.6976318800000000, 0.2643043400000000 ]
mass: 150.360000
- symbol: Au # 53
coordinates: [ 0.7279320900000000, 0.4186836600000000, 0.0106043900000000 ]
mass: 196.966569
- symbol: Au # 54
coordinates: [ 0.2720679100000000, 0.4186836600000000, 0.4893956100000000 ]
mass: 196.966569
- symbol: Au # 55
coordinates: [ 0.7720679100000000, 0.0813163400000000, 0.5106043900000000 ]
mass: 196.966569
- symbol: Au # 56
coordinates: [ 0.2279320900000000, 0.0813163400000000, 0.9893956100000000 ]
mass: 196.966569
- symbol: Au # 57
coordinates: [ 0.2720679100000000, 0.5813163400000000, 0.9893956100000000 ]
mass: 196.966569
- symbol: Au # 58
coordinates: [ 0.7279320900000000, 0.5813163400000000, 0.5106043900000000 ]
mass: 196.966569
- symbol: Au # 59
coordinates: [ 0.2279320900000000, 0.9186836600000000, 0.4893956100000000 ]
mass: 196.966569
- symbol: Au # 60
coordinates: [ 0.7720679100000000, 0.9186836600000000, 0.0106043900000000 ]
mass: 196.966569
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.