mp-3671-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.5295296599999997, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 5.6055373700000004, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 15.5689760199999991 ] # c
points:
- symbol: O # 1
coordinates: [ 0.0421079400000000, 0.0434327000000000, 0.3923258800000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.0421079400000000, 0.4565673000000000, 0.6076741200000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.9578920600000000, 0.5434327000000000, 0.1076741200000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.9578920600000000, 0.9565673000000000, 0.8923258800000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.9578920600000000, 0.9565673000000000, 0.6076741200000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.9578920600000000, 0.5434327000000000, 0.3923258800000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.0421079400000000, 0.4565673000000000, 0.8923258800000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.0421079400000000, 0.0434327000000000, 0.1076741200000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.4589874600000000, 0.4646440500000000, 0.3570108600000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.4589874600000000, 0.0353559500000000, 0.6429891400000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.5410125400000000, 0.9646440500000000, 0.1429891400000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.5410125400000000, 0.5353559500000000, 0.8570108600000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.5410125400000000, 0.5353559500000000, 0.6429891400000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.5410125400000000, 0.9646440500000000, 0.3570108600000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.4589874600000000, 0.0353559500000000, 0.8570108600000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.4589874600000000, 0.4646440500000000, 0.1429891400000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.6815564100000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.3184435900000000, 0.7500000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.3184435900000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.6815564100000000, 0.2500000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.1804863000000000, 0.7753484600000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.1804863000000000, 0.7246515400000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.8195137000000000, 0.2753484600000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.8195137000000000, 0.2246515400000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: Na # 25
coordinates: [ 0.2570851400000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 26
coordinates: [ 0.7429148600000000, 0.7500000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 27
coordinates: [ 0.7429148600000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 28
coordinates: [ 0.2570851400000000, 0.2500000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 29
coordinates: [ 0.2590930900000000, 0.2050200100000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 30
coordinates: [ 0.2590930900000000, 0.2949799900000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 31
coordinates: [ 0.7409069100000000, 0.7050200100000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 32
coordinates: [ 0.7409069100000000, 0.7949799900000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Nb # 33
coordinates: [ 0.2443693800000000, 0.7257868000000000, 0.1252259600000000 ]
mass: 92.906380
- symbol: Nb # 34
coordinates: [ 0.2443693800000000, 0.7742132000000000, 0.8747740400000000 ]
mass: 92.906380
- symbol: Nb # 35
coordinates: [ 0.7556306200000000, 0.2257868000000000, 0.3747740400000000 ]
mass: 92.906380
- symbol: Nb # 36
coordinates: [ 0.7556306200000000, 0.2742132000000000, 0.6252259600000000 ]
mass: 92.906380
- symbol: Nb # 37
coordinates: [ 0.7556306200000000, 0.2742132000000000, 0.8747740400000000 ]
mass: 92.906380
- symbol: Nb # 38
coordinates: [ 0.7556306200000000, 0.2257868000000000, 0.1252259600000000 ]
mass: 92.906380
- symbol: Nb # 39
coordinates: [ 0.2443693800000000, 0.7742132000000000, 0.6252259600000000 ]
mass: 92.906380
- symbol: Nb # 40
coordinates: [ 0.2443693800000000, 0.7257868000000000, 0.3747740400000000 ]
mass: 92.906380
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.