mp-8946-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.8676249899999995, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -4.9338125000000002, 8.5456139199999992, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 17.2705311799999990 ] # c
points:
- symbol: B # 1
coordinates: [ 0.4361291900000000, 0.5638708099999999, 0.4611647000000000 ]
mass: 10.811000
- symbol: B # 2
coordinates: [ 0.4361291900000000, 0.8722583900000001, 0.4611647000000000 ]
mass: 10.811000
- symbol: B # 3
coordinates: [ 0.1277416100000000, 0.5638708099999999, 0.4611647000000000 ]
mass: 10.811000
- symbol: B # 4
coordinates: [ 0.2305374800000000, 0.4610749400000000, 0.8721686300000000 ]
mass: 10.811000
- symbol: B # 5
coordinates: [ 0.5389250600000000, 0.7694625200000000, 0.8721686300000000 ]
mass: 10.811000
- symbol: B # 6
coordinates: [ 0.2305374800000000, 0.7694625200000000, 0.8721686300000000 ]
mass: 10.811000
- symbol: B # 7
coordinates: [ 0.1027958600000000, 0.8972041400000000, 0.7944980400000000 ]
mass: 10.811000
- symbol: B # 8
coordinates: [ 0.1027958600000000, 0.2055917300000000, 0.7944980400000000 ]
mass: 10.811000
- symbol: B # 9
coordinates: [ 0.7944082700000000, 0.8972041400000000, 0.7944980400000000 ]
mass: 10.811000
- symbol: B # 10
coordinates: [ 0.8972041400000000, 0.7944082700000000, 0.2055019600000000 ]
mass: 10.811000
- symbol: B # 11
coordinates: [ 0.2055917300000000, 0.1027958600000000, 0.2055019600000000 ]
mass: 10.811000
- symbol: B # 12
coordinates: [ 0.8972041400000000, 0.1027958600000000, 0.2055019600000000 ]
mass: 10.811000
- symbol: B # 13
coordinates: [ 0.7694625200000000, 0.2305374800000000, 0.1278313700000000 ]
mass: 10.811000
- symbol: B # 14
coordinates: [ 0.7694625200000000, 0.5389250600000000, 0.1278313700000000 ]
mass: 10.811000
- symbol: B # 15
coordinates: [ 0.4610749400000000, 0.2305374800000000, 0.1278313700000000 ]
mass: 10.811000
- symbol: B # 16
coordinates: [ 0.5638708099999999, 0.1277416100000000, 0.5388353000000000 ]
mass: 10.811000
- symbol: B # 17
coordinates: [ 0.8722583900000001, 0.4361291900000000, 0.5388353000000000 ]
mass: 10.811000
- symbol: B # 18
coordinates: [ 0.5638708099999999, 0.4361291900000000, 0.5388353000000000 ]
mass: 10.811000
- symbol: S # 19
coordinates: [ 0.1236759900000000, 0.8763240100000000, 0.9068288600000000 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ 0.7526480200000000, 0.8763240100000000, 0.9068288600000000 ]
mass: 32.065000
- symbol: S # 21
coordinates: [ 0.1236759900000000, 0.2473519800000000, 0.9068288600000000 ]
mass: 32.065000
- symbol: S # 22
coordinates: [ 0.9140186400000000, 0.4570093200000000, 0.4265044800000000 ]
mass: 32.065000
- symbol: S # 23
coordinates: [ 0.5429906799999999, 0.0859813600000000, 0.4265044800000000 ]
mass: 32.065000
- symbol: S # 24
coordinates: [ 0.5429906799999999, 0.4570093200000000, 0.4265044800000000 ]
mass: 32.065000
- symbol: S # 25
coordinates: [ 0.1188519500000000, 0.5594259800000000, 0.9074563000000000 ]
mass: 32.065000
- symbol: S # 26
coordinates: [ 0.4405740200000000, 0.8811480500000000, 0.9074563000000000 ]
mass: 32.065000
- symbol: S # 27
coordinates: [ 0.4405740200000000, 0.5594259800000000, 0.9074563000000000 ]
mass: 32.065000
- symbol: S # 28
coordinates: [ 0.2260926500000000, 0.7739073500000000, 0.4258770300000000 ]
mass: 32.065000
- symbol: S # 29
coordinates: [ 0.5478147100000000, 0.7739073500000000, 0.4258770300000000 ]
mass: 32.065000
- symbol: S # 30
coordinates: [ 0.2260926500000000, 0.4521852900000000, 0.4258770300000000 ]
mass: 32.065000
- symbol: S # 31
coordinates: [ 0.7903426500000000, 0.2096573500000000, 0.2401621900000000 ]
mass: 32.065000
- symbol: S # 32
coordinates: [ 0.4193146900000000, 0.2096573500000000, 0.2401621900000000 ]
mass: 32.065000
- symbol: S # 33
coordinates: [ 0.7903426500000000, 0.5806853100000000, 0.2401621900000000 ]
mass: 32.065000
- symbol: S # 34
coordinates: [ 0.5806853100000000, 0.7903426500000000, 0.7598378099999999 ]
mass: 32.065000
- symbol: S # 35
coordinates: [ 0.2096573500000000, 0.4193146900000000, 0.7598378099999999 ]
mass: 32.065000
- symbol: S # 36
coordinates: [ 0.2096573500000000, 0.7903426500000000, 0.7598378099999999 ]
mass: 32.065000
- symbol: S # 37
coordinates: [ 0.7855186199999999, 0.8927593200000000, 0.2407896400000000 ]
mass: 32.065000
- symbol: S # 38
coordinates: [ 0.1072406800000000, 0.2144813800000000, 0.2407896400000000 ]
mass: 32.065000
- symbol: S # 39
coordinates: [ 0.1072406800000000, 0.8927593200000000, 0.2407896400000000 ]
mass: 32.065000
- symbol: S # 40
coordinates: [ 0.8927593200000000, 0.1072406800000000, 0.7592103600000000 ]
mass: 32.065000
- symbol: S # 41
coordinates: [ 0.2144813800000000, 0.1072406800000000, 0.7592103600000000 ]
mass: 32.065000
- symbol: S # 42
coordinates: [ 0.8927593200000000, 0.7855186199999999, 0.7592103600000000 ]
mass: 32.065000
- symbol: S # 43
coordinates: [ 0.4570093200000000, 0.5429906799999999, 0.5734955200000000 ]
mass: 32.065000
- symbol: S # 44
coordinates: [ 0.0859813600000000, 0.5429906799999999, 0.5734955200000000 ]
mass: 32.065000
- symbol: S # 45
coordinates: [ 0.4570093200000000, 0.9140186400000000, 0.5734955200000000 ]
mass: 32.065000
- symbol: S # 46
coordinates: [ 0.2473519800000000, 0.1236759900000000, 0.0931711400000000 ]
mass: 32.065000
- symbol: S # 47
coordinates: [ 0.8763240100000000, 0.7526480200000000, 0.0931711400000000 ]
mass: 32.065000
- symbol: S # 48
coordinates: [ 0.8763240100000000, 0.1236759900000000, 0.0931711400000000 ]
mass: 32.065000
- symbol: S # 49
coordinates: [ 0.4521852900000000, 0.2260926500000000, 0.5741229700000000 ]
mass: 32.065000
- symbol: S # 50
coordinates: [ 0.7739073500000000, 0.5478147100000000, 0.5741229700000000 ]
mass: 32.065000
- symbol: S # 51
coordinates: [ 0.7739073500000000, 0.2260926500000000, 0.5741229700000000 ]
mass: 32.065000
- symbol: S # 52
coordinates: [ 0.5594259800000000, 0.4405740200000000, 0.0925437000000000 ]
mass: 32.065000
- symbol: S # 53
coordinates: [ 0.8811480500000000, 0.4405740200000000, 0.0925437000000000 ]
mass: 32.065000
- symbol: S # 54
coordinates: [ 0.5594259800000000, 0.1188519500000000, 0.0925437000000000 ]
mass: 32.065000
- symbol: Tl # 55
coordinates: [ 0.5972623800000000, 0.7986312000000000, 0.0754985000000000 ]
mass: 204.383300
- symbol: Tl # 56
coordinates: [ 0.2013688000000000, 0.7986312000000000, 0.0754985000000000 ]
mass: 204.383300
- symbol: Tl # 57
coordinates: [ 0.2013688000000000, 0.4027376200000000, 0.0754985000000000 ]
mass: 204.383300
- symbol: Tl # 58
coordinates: [ 0.0694042800000000, 0.5347021400000000, 0.2578348400000000 ]
mass: 204.383300
- symbol: Tl # 59
coordinates: [ 0.4652978600000000, 0.5347021400000000, 0.2578348400000000 ]
mass: 204.383300
- symbol: Tl # 60
coordinates: [ 0.4652978600000000, 0.9305957200000000, 0.2578348400000000 ]
mass: 204.383300
- symbol: Tl # 61
coordinates: [ 0.2639290500000000, 0.1319645300000000, 0.4088318300000000 ]
mass: 204.383300
- symbol: Tl # 62
coordinates: [ 0.8680354700000000, 0.1319645300000000, 0.4088318300000000 ]
mass: 204.383300
- symbol: Tl # 63
coordinates: [ 0.8680354700000000, 0.7360709500000000, 0.4088318300000000 ]
mass: 204.383300
- symbol: Tl # 64
coordinates: [ 0.7360709500000000, 0.8680354700000000, 0.5911681700000000 ]
mass: 204.383300
- symbol: Tl # 65
coordinates: [ 0.1319645300000000, 0.8680354700000000, 0.5911681700000000 ]
mass: 204.383300
- symbol: Tl # 66
coordinates: [ 0.1319645300000000, 0.2639290500000000, 0.5911681700000000 ]
mass: 204.383300
- symbol: Tl # 67
coordinates: [ 0.9305957200000000, 0.4652978600000000, 0.7421651600000000 ]
mass: 204.383300
- symbol: Tl # 68
coordinates: [ 0.5347021400000000, 0.4652978600000000, 0.7421651600000000 ]
mass: 204.383300
- symbol: Tl # 69
coordinates: [ 0.5347021400000000, 0.0694042800000000, 0.7421651600000000 ]
mass: 204.383300
- symbol: Tl # 70
coordinates: [ 0.4027376200000000, 0.2013688000000000, 0.9245015000000000 ]
mass: 204.383300
- symbol: Tl # 71
coordinates: [ 0.7986312000000000, 0.2013688000000000, 0.9245015000000000 ]
mass: 204.383300
- symbol: Tl # 72
coordinates: [ 0.7986312000000000, 0.5972623800000000, 0.9245015000000000 ]
mass: 204.383300
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
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
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.