mp-3943-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 16.8999669099999998, 0.0000000000000000, -0.0052878300000000 ] # a
- [ 0.0000000000000000, 3.8831835500000000, 0.0000000000000000 ] # b
- [ -2.1436908899999998, 0.0000000000000000, 9.2350555199999995 ] # c
points:
- symbol: O # 1
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.0580420200000000, 0.0000000000000000, 0.2108995700000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.4419579800000000, 0.5000000000000000, 0.7891004300000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.2113827600000000, 0.0000000000000000, 0.3784900400000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.2886172400000000, 0.5000000000000000, 0.6215099600000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.2650246700000000, 0.0000000000000000, 0.1004168200000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.2349753300000000, 0.5000000000000000, 0.8995831800000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.3247185500000000, 0.0000000000000000, 0.8392550500000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.1752814500000000, 0.5000000000000000, 0.1607449500000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.0341356400000000, 0.5000000000000000, 0.7088651800000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.4658643600000000, 0.0000000000000000, 0.2911348200000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.1076741400000000, 0.0000000000000000, 0.9259981300000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.3923258600000000, 0.5000000000000000, 0.0740018700000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.1523168100000000, 0.0000000000000000, 0.6853196100000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.3476831900000000, 0.5000000000000000, 0.3146803900000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.5580420200000000, 0.5000000000000000, 0.2108995700000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.9419579800000000, 0.0000000000000000, 0.7891004300000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.7113827600000000, 0.5000000000000000, 0.3784900400000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.7886172400000000, 0.0000000000000000, 0.6215099600000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.7650246700000000, 0.5000000000000000, 0.1004168200000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.7349753300000000, 0.0000000000000000, 0.8995831800000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.8247185500000001, 0.5000000000000000, 0.8392550500000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.6752814499999999, 0.0000000000000000, 0.1607449500000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.5341356400000000, 0.0000000000000000, 0.7088651800000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.9658643600000000, 0.5000000000000000, 0.2911348200000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.6076741400000000, 0.5000000000000000, 0.9259981300000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.8923258600000000, 0.0000000000000000, 0.0740018700000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.6523168100000000, 0.5000000000000000, 0.6853196100000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.8476831900000000, 0.0000000000000000, 0.3146803900000000 ]
mass: 15.999400
- symbol: Ti # 31
coordinates: [ 0.1667441100000000, 0.0000000000000000, 0.1953385300000000 ]
mass: 47.867000
- symbol: Ti # 32
coordinates: [ 0.3332558900000000, 0.5000000000000000, 0.8046614700000000 ]
mass: 47.867000
- symbol: Ti # 33
coordinates: [ 0.2938935800000000, 0.5000000000000000, 0.1267838100000000 ]
mass: 47.867000
- symbol: Ti # 34
coordinates: [ 0.2061064200000000, 0.0000000000000000, 0.8732161899999999 ]
mass: 47.867000
- symbol: Ti # 35
coordinates: [ 0.4612766100000000, 0.5000000000000000, 0.2899908100000000 ]
mass: 47.867000
- symbol: Ti # 36
coordinates: [ 0.0387233900000000, 0.0000000000000000, 0.7100091900000000 ]
mass: 47.867000
- symbol: Ti # 37
coordinates: [ 0.6667441100000000, 0.5000000000000000, 0.1953385300000000 ]
mass: 47.867000
- symbol: Ti # 38
coordinates: [ 0.8332558900000000, 0.0000000000000000, 0.8046614700000000 ]
mass: 47.867000
- symbol: Ti # 39
coordinates: [ 0.7938935800000000, 0.0000000000000000, 0.1267838100000000 ]
mass: 47.867000
- symbol: Ti # 40
coordinates: [ 0.7061064200000000, 0.5000000000000000, 0.8732161899999999 ]
mass: 47.867000
- symbol: Ti # 41
coordinates: [ 0.9612766100000000, 0.0000000000000000, 0.2899908100000000 ]
mass: 47.867000
- symbol: Ti # 42
coordinates: [ 0.5387233900000000, 0.5000000000000000, 0.7100091900000000 ]
mass: 47.867000
- symbol: Ba # 43
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 137.327000
- symbol: Ba # 44
coordinates: [ 0.1307173000000000, 0.5000000000000000, 0.4832765300000000 ]
mass: 137.327000
- symbol: Ba # 45
coordinates: [ 0.3692827000000000, 0.0000000000000000, 0.5167234700000000 ]
mass: 137.327000
- symbol: Ba # 46
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 137.327000
- symbol: Ba # 47
coordinates: [ 0.6307173000000000, 0.0000000000000000, 0.4832765300000000 ]
mass: 137.327000
- symbol: Ba # 48
coordinates: [ 0.8692827000000000, 0.5000000000000000, 0.5167234700000000 ]
mass: 137.327000
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.
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