mp-15108-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 13.6737261300000004, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 6.8241582500000000, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 10.9966394399999992 ] # c
points:
- symbol: O # 1
coordinates: [ 0.2565072100000000, 0.4675903700000000, 0.8729184000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.7434927900000000, 0.5324096300000000, 0.3729184000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.7565072100000000, 0.0324096300000000, 0.8729184000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.2434927900000000, 0.9675903700000000, 0.3729184000000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.7515297800000000, 0.9718228900000000, 0.1101612700000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.2484702200000000, 0.0281771100000000, 0.6101612700000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.2515297800000000, 0.5281771100000000, 0.1101612700000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.7484702200000000, 0.4718228900000000, 0.6101612700000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.2315331100000000, 0.0465732500000000, 0.8638068000000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.7684668900000000, 0.9534267500000000, 0.3638068000000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.7315331100000000, 0.4534267500000000, 0.8638068000000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.2684668900000000, 0.5465732500000000, 0.3638068000000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.7220988600000000, 0.5283415500000000, 0.1217833200000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.2779011400000000, 0.4716584500000000, 0.6217833200000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.2220988600000000, 0.9716584500000000, 0.1217833200000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.4007313400000000, 0.8179228300000000, 0.2117119800000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.7779011400000000, 0.0283415500000000, 0.6217833200000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.8977763300000000, 0.3040153500000000, 0.4594249000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6022236700000000, 0.8040153500000000, 0.9594249000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.3977763300000000, 0.1959846500000000, 0.4594249000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.6020114300000000, 0.1923023500000000, 0.0157953500000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.3979885700000000, 0.8076976500000000, 0.5157953500000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.1020114300000000, 0.3076976500000000, 0.0157953500000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.8979885700000000, 0.6923023500000000, 0.5157953500000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.5107821600000000, 0.5103926600000001, 0.1150874300000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.4892178400000000, 0.4896073400000000, 0.6150874300000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.0107821600000000, 0.9896073399999999, 0.1150874300000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.9892178400000000, 0.0103926600000000, 0.6150874300000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.0132221200000000, 0.0212748300000000, 0.8594036100000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.9867778800000000, 0.9787251700000000, 0.3594036100000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.5132221200000000, 0.4787251700000000, 0.8594036100000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.4867778800000000, 0.5212748300000000, 0.3594036100000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.5965667400000000, 0.8113711300000001, 0.2585377600000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.4034332600000000, 0.1886288700000000, 0.7585377599999999 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.0965667400000000, 0.6886288699999999, 0.2585377600000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.9034332600000000, 0.3113711300000000, 0.7585377599999999 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.0992686600000000, 0.3179228300000000, 0.7117119800000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.9007313400000000, 0.6820771700000000, 0.2117119800000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.5992686600000000, 0.1820771700000000, 0.7117119800000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.1022236700000000, 0.6959846500000000, 0.9594249000000000 ]
mass: 15.999400
- symbol: As # 41
coordinates: [ 0.6760405400000000, 0.9975209300000000, 0.9881298500000000 ]
mass: 74.921600
- symbol: As # 42
coordinates: [ 0.3239594600000000, 0.0024790700000000, 0.4881298500000000 ]
mass: 74.921600
- symbol: As # 43
coordinates: [ 0.1760405400000000, 0.5024790700000000, 0.9881298500000000 ]
mass: 74.921600
- symbol: As # 44
coordinates: [ 0.8239594600000000, 0.4975209300000000, 0.4881298500000000 ]
mass: 74.921600
- symbol: As # 45
coordinates: [ 0.0025152100000000, 0.1672324300000000, 0.7341889500000000 ]
mass: 74.921600
- symbol: As # 46
coordinates: [ 0.9974847900000000, 0.8327675700000000, 0.2341889500000000 ]
mass: 74.921600
- symbol: As # 47
coordinates: [ 0.5025152100000000, 0.3327675700000000, 0.7341889500000000 ]
mass: 74.921600
- symbol: As # 48
coordinates: [ 0.4974847900000000, 0.6672324300000000, 0.2341889500000000 ]
mass: 74.921600
- symbol: Rb # 49
coordinates: [ 0.3773718400000000, 0.7775087100000000, 0.7919807100000000 ]
mass: 85.467800
- symbol: Rb # 50
coordinates: [ 0.1226281600000000, 0.2775087100000000, 0.2919807100000000 ]
mass: 85.467800
- symbol: Rb # 51
coordinates: [ 0.8773718400000000, 0.7224912900000000, 0.7919807100000000 ]
mass: 85.467800
- symbol: Rb # 52
coordinates: [ 0.8881626200000000, 0.3107128800000000, 0.0478323000000000 ]
mass: 85.467800
- symbol: Rb # 53
coordinates: [ 0.6118373800000000, 0.8107128800000000, 0.5478323000000000 ]
mass: 85.467800
- symbol: Rb # 54
coordinates: [ 0.1118373800000000, 0.6892871200000000, 0.5478323000000000 ]
mass: 85.467800
- symbol: Rb # 55
coordinates: [ 0.3881626200000000, 0.1892871200000000, 0.0478323000000000 ]
mass: 85.467800
- symbol: Rb # 56
coordinates: [ 0.6226281600000000, 0.2224912900000000, 0.2919807100000000 ]
mass: 85.467800
- symbol: Sn # 57
coordinates: [ 0.7501677000000000, 0.7460864300000000, 0.2371120000000000 ]
mass: 118.710000
- symbol: Sn # 58
coordinates: [ 0.2498323000000000, 0.2539135700000000, 0.7371120000000000 ]
mass: 118.710000
- symbol: Sn # 59
coordinates: [ 0.2501677000000000, 0.7539135700000000, 0.2371120000000000 ]
mass: 118.710000
- symbol: Sn # 60
coordinates: [ 0.6260514300000000, 0.5008432000000000, 0.9858253100000000 ]
mass: 118.710000
- symbol: Sn # 61
coordinates: [ 0.3739485700000000, 0.4991568000000000, 0.4858253100000000 ]
mass: 118.710000
- symbol: Sn # 62
coordinates: [ 0.1260514300000000, 0.9991568000000000, 0.9858253100000000 ]
mass: 118.710000
- symbol: Sn # 63
coordinates: [ 0.8739485700000000, 0.0008432000000000, 0.4858253100000000 ]
mass: 118.710000
- symbol: Sn # 64
coordinates: [ 0.7498323000000000, 0.2460864300000000, 0.7371120000000000 ]
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
- 61
- 62
- 63
- 64
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.