mp-22821-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 4.8518890199999998, 0.0000000000000000, 0.0097558300000000 ] # a
- [ 0.0000000000000000, 14.7558982400000005, 0.0000000000000000 ] # b
- [ -4.4247867200000002, 0.0000000000000000, 8.8527300199999992 ] # c
points:
- symbol: O # 1
coordinates: [ 0.5663512900000000, 0.8900117600000000, 0.1625169200000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.4336487100000000, 0.3900117600000000, 0.3374830800000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.4336487100000000, 0.1099882400000000, 0.8374830800000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.5663512900000000, 0.6099882400000000, 0.6625169200000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.1032488400000000, 0.9626829300000000, 0.1641196500000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.8967511600000000, 0.4626829300000000, 0.3358803500000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.8967511600000000, 0.0373170700000000, 0.8358803500000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.1032488400000000, 0.5373170700000000, 0.6641196500000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.4836576000000000, 0.0625133200000000, 0.1228785300000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.5163424000000000, 0.5625133200000000, 0.3771214700000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.5163424000000000, 0.9374866800000000, 0.8771214700000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.4836576000000000, 0.4374866800000000, 0.6228785300000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.3673950900000000, 0.4971345200000000, 0.1253086300000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.6326049100000000, 0.9971345200000000, 0.3746913700000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.6326049100000000, 0.5028654800000000, 0.8746913700000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.3673950900000000, 0.0028654800000000, 0.6253086300000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.8984959800000000, 0.1494262900000000, 0.5534392900000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.1015040200000000, 0.6494262900000000, 0.9465607100000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.1015040200000000, 0.8505737100000000, 0.4465607100000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.8984959800000000, 0.3505737100000000, 0.0534392900000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.4669076100000000, 0.2470386500000000, 0.5332736900000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.5330923900000000, 0.7470386500000000, 0.9667263100000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.5330923900000000, 0.7529613500000000, 0.4667263100000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.4669076100000000, 0.2529613500000000, 0.0332736900000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.9792138700000000, 0.3227760800000000, 0.5839650600000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.0207861300000000, 0.8227760800000000, 0.9160349400000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.0207861300000000, 0.6772239200000000, 0.4160349400000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.9792138700000000, 0.1772239200000000, 0.0839650600000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.0733993000000000, 0.7349410800000000, 0.7156075300000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.9266007000000001, 0.2349410800000000, 0.7843924700000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.9266007000000001, 0.2650589200000000, 0.2843924700000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.0733993000000000, 0.7650589200000000, 0.2156075300000000 ]
mass: 15.999400
- symbol: P # 33
coordinates: [ 0.4495684800000000, 0.9767572000000000, 0.2049012300000000 ]
mass: 30.973762
- symbol: P # 34
coordinates: [ 0.5504315200000000, 0.4767572000000000, 0.2950987700000000 ]
mass: 30.973762
- symbol: P # 35
coordinates: [ 0.5504315200000000, 0.0232428000000000, 0.7950987700000000 ]
mass: 30.973762
- symbol: P # 36
coordinates: [ 0.4495684800000000, 0.5232428000000000, 0.7049012300000000 ]
mass: 30.973762
- symbol: P # 37
coordinates: [ 0.8255445100000000, 0.2632773600000000, 0.1103387600000000 ]
mass: 30.973762
- symbol: P # 38
coordinates: [ 0.1744554900000000, 0.7632773600000000, 0.3896612400000000 ]
mass: 30.973762
- symbol: P # 39
coordinates: [ 0.1744554900000000, 0.7367226400000000, 0.8896612400000000 ]
mass: 30.973762
- symbol: P # 40
coordinates: [ 0.8255445100000000, 0.2367226400000000, 0.6103387600000000 ]
mass: 30.973762
- symbol: Sn # 41
coordinates: [ 0.8156459900000000, 0.8582482500000000, 0.0505908900000000 ]
mass: 118.710000
- symbol: Sn # 42
coordinates: [ 0.1843540100000000, 0.3582482500000000, 0.4494091100000000 ]
mass: 118.710000
- symbol: Sn # 43
coordinates: [ 0.1843540100000000, 0.1417517500000000, 0.9494091099999999 ]
mass: 118.710000
- symbol: Sn # 44
coordinates: [ 0.8156459900000000, 0.6417517500000000, 0.5505908900000001 ]
mass: 118.710000
- symbol: Pb # 45
coordinates: [ 0.8808387800000000, 0.5984362200000000, 0.0938002600000000 ]
mass: 207.200000
- symbol: Pb # 46
coordinates: [ 0.1191612200000000, 0.0984362200000000, 0.4061997400000000 ]
mass: 207.200000
- symbol: Pb # 47
coordinates: [ 0.1191612200000000, 0.4015637800000000, 0.9061997400000000 ]
mass: 207.200000
- symbol: Pb # 48
coordinates: [ 0.8808387800000000, 0.9015637800000000, 0.5938002600000000 ]
mass: 207.200000
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.