mp-2254-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 4.8529601700000002, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 8.3301671600000002, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 8.9526065700000004 ] # c
points:
- symbol: Al # 1
coordinates: [ 0.6782885200000000, 0.6517179600000000, 0.2067500100000000 ]
mass: 26.981539
- symbol: Al # 2
coordinates: [ 0.8217114800000000, 0.1517179600000000, 0.7067500100000000 ]
mass: 26.981539
- symbol: Al # 3
coordinates: [ 0.6836921900000000, 0.3398229900000000, 0.0160373500000000 ]
mass: 26.981539
- symbol: Al # 4
coordinates: [ 0.8163078100000000, 0.8398229900000000, 0.5160373500000000 ]
mass: 26.981539
- symbol: Al # 5
coordinates: [ 0.3163078100000000, 0.6601770100000000, 0.5160373500000000 ]
mass: 26.981539
- symbol: Al # 6
coordinates: [ 0.1733722800000000, 0.5301884500000000, 0.0063519700000000 ]
mass: 26.981539
- symbol: Al # 7
coordinates: [ 0.6863438300000000, 0.6541578100000000, 0.7941953400000000 ]
mass: 26.981539
- symbol: Al # 8
coordinates: [ 0.1863438300000000, 0.8458421900000000, 0.7941953400000000 ]
mass: 26.981539
- symbol: Al # 9
coordinates: [ 0.3136561700000000, 0.3458421900000000, 0.2941953400000000 ]
mass: 26.981539
- symbol: Al # 10
coordinates: [ 0.8266277200000000, 0.4698115500000000, 0.5063519700000000 ]
mass: 26.981539
- symbol: Al # 11
coordinates: [ 0.6733722800000000, 0.9698115500000000, 0.0063519700000000 ]
mass: 26.981539
- symbol: Al # 12
coordinates: [ 0.1782885200000000, 0.8482820400000000, 0.2067500100000000 ]
mass: 26.981539
- symbol: Al # 13
coordinates: [ 0.3217114800000000, 0.3482820400000000, 0.7067500100000000 ]
mass: 26.981539
- symbol: Al # 14
coordinates: [ 0.8136561700000000, 0.1541578100000000, 0.2941953400000000 ]
mass: 26.981539
- symbol: Al # 15
coordinates: [ 0.3266277200000000, 0.0301884500000000, 0.5063519700000000 ]
mass: 26.981539
- symbol: Al # 16
coordinates: [ 0.1836921900000000, 0.1601770100000000, 0.0160373500000000 ]
mass: 26.981539
- symbol: O # 17
coordinates: [ 0.9779764600000000, 0.0125639200000000, 0.1416401100000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.3428897500000000, 0.3388671700000000, 0.9062143200000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.0203604200000000, 0.3246889100000000, 0.1353806100000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.4795381100000000, 0.1683850300000000, 0.6474947000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.8428897500000000, 0.1611328300000000, 0.9062143200000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.3435156000000000, 0.6683404900000000, 0.8802845500000001 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.9796395800000000, 0.6753110900000000, 0.6353806100000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.1571102500000000, 0.8388671700000000, 0.4062143200000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.9795381100000000, 0.3316149700000000, 0.6474947000000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.5203604200000000, 0.1753110900000000, 0.1353806100000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.5220235400000000, 0.5125639200000000, 0.6416401100000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.6571102500000000, 0.6611328300000000, 0.4062143200000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.6570251499999999, 0.0010053200000000, 0.4117510600000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.5204618900000000, 0.8316149700000000, 0.1474947000000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.0204618900000000, 0.6683850300000000, 0.1474947000000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.0220235400000000, 0.9874360800000000, 0.6416401100000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.1570251500000000, 0.4989946800000000, 0.4117510600000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.1564844000000000, 0.1683404900000000, 0.3802845500000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.4796395800000000, 0.8246889100000000, 0.6353806100000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.6564844000000000, 0.3316595100000000, 0.3802845500000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.4779764600000000, 0.4874360800000000, 0.1416401100000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.8429748500000001, 0.5010053200000000, 0.9117510599999999 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.3429748500000000, 0.9989946800000000, 0.9117510599999999 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.8435156000000000, 0.8316595100000000, 0.8802845500000001 ]
mass: 15.999400
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
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.