mp-14964-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 11.0025826200000001, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 7.4781259499999999, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 7.6769952300000002 ] # c
points:
- symbol: O # 1
coordinates: [ 0.0000000000000000, 0.5696849300000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.0000000000000000, 0.4303150700000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.6304193300000001, 0.4756371100000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.3695806700000000, 0.5243628900000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.3695806700000000, 0.4756371100000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.6304193300000001, 0.5243628900000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.8740308900000000, 0.3127698500000000, 0.9642108100000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.1259691100000000, 0.6872301500000000, 0.4642108100000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.1259691100000000, 0.3127698500000000, 0.9642108100000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.8740308900000000, 0.6872301500000000, 0.4642108100000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.8740308900000000, 0.3127698500000000, 0.5357891900000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.1259691100000000, 0.6872301500000000, 0.0357891900000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.8740308900000000, 0.6872301500000000, 0.0357891900000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.1259691100000000, 0.3127698500000000, 0.5357891900000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.5000000000000000, 0.0696849300000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.5000000000000000, 0.9303150700000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.1304193300000000, 0.9756371100000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.8695806699999999, 0.0243628900000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.8695806699999999, 0.9756371100000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1304193300000000, 0.0243628900000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.3740308900000000, 0.8127698500000000, 0.9642108100000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.6259691100000000, 0.1872301500000000, 0.4642108100000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.6259691100000000, 0.8127698500000000, 0.9642108100000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.3740308900000000, 0.1872301500000000, 0.4642108100000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.3740308900000000, 0.8127698500000000, 0.5357891900000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.6259691100000000, 0.1872301500000000, 0.0357891900000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.3740308900000000, 0.1872301500000000, 0.0357891900000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.6259691100000000, 0.8127698500000000, 0.5357891900000000 ]
mass: 15.999400
- symbol: Pr # 29
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 140.907650
- symbol: Pr # 30
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 140.907650
- symbol: Pr # 31
coordinates: [ 0.2252544000000000, 0.7006017400000000, 0.7500000000000000 ]
mass: 140.907650
- symbol: Pr # 32
coordinates: [ 0.7747456000000000, 0.2993982600000000, 0.2500000000000000 ]
mass: 140.907650
- symbol: Pr # 33
coordinates: [ 0.7747456000000000, 0.7006017400000000, 0.7500000000000000 ]
mass: 140.907650
- symbol: Pr # 34
coordinates: [ 0.2252544000000000, 0.2993982600000000, 0.2500000000000000 ]
mass: 140.907650
- symbol: Pr # 35
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 140.907650
- symbol: Pr # 36
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 140.907650
- symbol: Pr # 37
coordinates: [ 0.7252544000000000, 0.2006017400000000, 0.7500000000000000 ]
mass: 140.907650
- symbol: Pr # 38
coordinates: [ 0.2747456000000000, 0.7993982600000000, 0.2500000000000000 ]
mass: 140.907650
- symbol: Pr # 39
coordinates: [ 0.2747456000000000, 0.2006017400000000, 0.7500000000000000 ]
mass: 140.907650
- symbol: Pr # 40
coordinates: [ 0.7252544000000000, 0.7993982600000000, 0.2500000000000000 ]
mass: 140.907650
- symbol: Ta # 41
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 180.947880
- symbol: Ta # 42
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 180.947880
- symbol: Ta # 43
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 180.947880
- symbol: Ta # 44
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 180.947880
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
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.