mp-14354-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 10.2812906599999998, 0.0000000000000000, -0.0309454500000000 ] # a
- [ 0.0000000000000000, 5.8850931900000001, 0.0000000000000000 ] # b
- [ -3.9430829699999999, 0.0000000000000000, 12.9032182399999993 ] # c
points:
- symbol: O # 1
coordinates: [ 0.5000000000000000, 0.8432386800000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.0000000000000000, 0.6567613200000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.6100574600000001, 0.9079340500000000, 0.4363237700000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.3899425400000000, 0.9079340500000000, 0.0636762300000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.8899425399999999, 0.5920659500000000, 0.5636762300000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.1100574600000000, 0.5920659500000000, 0.9363237700000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.6005977800000000, 0.5014022800000000, 0.3654530400000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.3994022200000000, 0.5014022800000000, 0.1345469600000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.8994022200000000, 0.9985977200000000, 0.6345469600000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.1005977800000000, 0.9985977200000000, 0.8654530400000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.3829941500000000, 0.3045410700000000, 0.8762065999999999 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.1170058500000000, 0.8045410700000000, 0.6237934000000001 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1170058500000000, 0.1954589300000000, 0.1237934000000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.3829941500000000, 0.6954589300000000, 0.3762066000000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.0000000000000000, 0.3432386800000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.5000000000000000, 0.1567613200000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.1100574600000000, 0.4079340500000000, 0.4363237700000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.8899425399999999, 0.4079340500000000, 0.0636762300000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.3899425400000000, 0.0920659500000000, 0.5636762300000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.6100574600000001, 0.0920659500000000, 0.9363237700000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.1005977800000000, 0.0014022800000000, 0.3654530400000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.8994022200000000, 0.0014022800000000, 0.1345469600000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.3994022200000000, 0.4985977200000000, 0.6345469600000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.6005977800000000, 0.4985977200000000, 0.8654530400000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.8829941500000000, 0.8045410700000000, 0.8762065999999999 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.6170058500000000, 0.3045410700000000, 0.6237934000000001 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.6170058500000000, 0.6954589300000000, 0.1237934000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.8829941500000000, 0.1954589300000000, 0.3762066000000000 ]
mass: 15.999400
- symbol: P # 29
coordinates: [ 0.5261663600000001, 0.7263771000000000, 0.3651614900000000 ]
mass: 30.973762
- symbol: P # 30
coordinates: [ 0.4738336400000000, 0.7263771000000000, 0.1348385100000000 ]
mass: 30.973762
- symbol: P # 31
coordinates: [ 0.9738336399999999, 0.7736229000000000, 0.6348385100000000 ]
mass: 30.973762
- symbol: P # 32
coordinates: [ 0.0261663600000000, 0.7736229000000000, 0.8651614900000000 ]
mass: 30.973762
- symbol: P # 33
coordinates: [ 0.0261663600000000, 0.2263771000000000, 0.3651614900000000 ]
mass: 30.973762
- symbol: P # 34
coordinates: [ 0.9738336399999999, 0.2263771000000000, 0.1348385100000000 ]
mass: 30.973762
- symbol: P # 35
coordinates: [ 0.4738336400000000, 0.2736229000000000, 0.6348385100000000 ]
mass: 30.973762
- symbol: P # 36
coordinates: [ 0.5261663600000001, 0.2736229000000000, 0.8651614900000000 ]
mass: 30.973762
- symbol: Rb # 37
coordinates: [ 0.1491296900000000, 0.2818338000000000, 0.6653053000000000 ]
mass: 85.467800
- symbol: Rb # 38
coordinates: [ 0.3508703100000000, 0.7818338000000000, 0.8346947000000000 ]
mass: 85.467800
- symbol: Rb # 39
coordinates: [ 0.3508703100000000, 0.2181662000000000, 0.3346947000000000 ]
mass: 85.467800
- symbol: Rb # 40
coordinates: [ 0.1491296900000000, 0.7181662000000000, 0.1653053000000000 ]
mass: 85.467800
- symbol: Rb # 41
coordinates: [ 0.6491296900000000, 0.7818338000000000, 0.6653053000000000 ]
mass: 85.467800
- symbol: Rb # 42
coordinates: [ 0.8508703100000000, 0.2818338000000000, 0.8346947000000000 ]
mass: 85.467800
- symbol: Rb # 43
coordinates: [ 0.8508703100000000, 0.7181662000000000, 0.3346947000000000 ]
mass: 85.467800
- symbol: Rb # 44
coordinates: [ 0.6491296900000000, 0.2181662000000000, 0.1653053000000000 ]
mass: 85.467800
- symbol: Sr # 45
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.5000000000000000 ]
mass: 87.620000
- symbol: Sr # 46
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 87.620000
- symbol: Sr # 47
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.5000000000000000 ]
mass: 87.620000
- symbol: Sr # 48
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 87.620000
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.