mp-18150-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.6104147399999995, -0.0000000100000000, 0.0000000000000000 ] # a
- [ -4.8052073599999998, 8.3228633100000007, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 7.7050662299999999 ] # c
points:
- symbol: O # 1
coordinates: [ 0.5208865200000000, 0.8585439100000000, 0.8854904500000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.3376574100000000, 0.4791134800000000, 0.8854904500000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.1414560900000000, 0.6623425900000000, 0.8854904500000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.4791134800000000, 0.1414560900000000, 0.1145095500000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.6623425900000000, 0.5208865200000000, 0.1145095500000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.8585439100000000, 0.3376574100000000, 0.1145095500000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.6650839000000000, 0.1510535900000000, 0.7925604200000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.4859697000000000, 0.3349161000000000, 0.7925604200000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.8489464100000000, 0.5140303000000001, 0.7925604200000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.3349161000000000, 0.8489464100000000, 0.2074395800000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.5140303000000001, 0.6650839000000000, 0.2074395800000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.1510535900000000, 0.4859697000000000, 0.2074395800000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.8222344500000000, 0.0073634000000000, 0.8348017900000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.1851289500000000, 0.1777655500000000, 0.8348017900000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.9926366000000000, 0.8148710500000000, 0.8348017900000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.1777655500000000, 0.9926366000000000, 0.1651982100000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.8148710500000000, 0.8222344500000000, 0.1651982100000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.0073634000000000, 0.1851289500000000, 0.1651982100000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.9296669100000000, 0.2989346800000000, 0.4175283700000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.7010653200000000, 0.6307322300000000, 0.4175283700000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.3692677700000000, 0.0703330900000000, 0.4175283700000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.0703330900000000, 0.7010653200000000, 0.5824716300000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.2989346800000000, 0.3692677700000000, 0.5824716300000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.6307322300000000, 0.9296669100000000, 0.5824716300000000 ]
mass: 15.999400
- symbol: P # 25
coordinates: [ 0.6593774000000000, 0.9870971100000000, 0.7699782500000000 ]
mass: 30.973762
- symbol: P # 26
coordinates: [ 0.3277197000000000, 0.3406226000000000, 0.7699782500000000 ]
mass: 30.973762
- symbol: P # 27
coordinates: [ 0.0129028900000000, 0.6722803000000001, 0.7699782500000000 ]
mass: 30.973762
- symbol: P # 28
coordinates: [ 0.3406226000000000, 0.0129028900000000, 0.2300217500000000 ]
mass: 30.973762
- symbol: P # 29
coordinates: [ 0.6722803000000001, 0.6593774000000000, 0.2300217500000000 ]
mass: 30.973762
- symbol: P # 30
coordinates: [ 0.9870971100000000, 0.3277197000000000, 0.2300217500000000 ]
mass: 30.973762
- symbol: K # 31
coordinates: [ 0.6671194700000000, 0.0016342800000000, 0.2487745800000000 ]
mass: 39.098300
- symbol: K # 32
coordinates: [ 0.3345148000000000, 0.3328805300000000, 0.2487745800000000 ]
mass: 39.098300
- symbol: K # 33
coordinates: [ 0.9983657200000000, 0.6654852000000000, 0.2487745800000000 ]
mass: 39.098300
- symbol: K # 34
coordinates: [ 0.3328805300000000, 0.9983657200000000, 0.7512254200000000 ]
mass: 39.098300
- symbol: K # 35
coordinates: [ 0.6654852000000000, 0.6671194700000000, 0.7512254200000000 ]
mass: 39.098300
- symbol: K # 36
coordinates: [ 0.0016342800000000, 0.3345148000000000, 0.7512254200000000 ]
mass: 39.098300
- symbol: K # 37
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5064955600000000 ]
mass: 39.098300
- symbol: K # 38
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.4935044400000000 ]
mass: 39.098300
- symbol: K # 39
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: Lu # 40
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0339652800000000 ]
mass: 174.967000
- symbol: Lu # 41
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9660347200000000 ]
mass: 174.967000
- symbol: Lu # 42
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 174.967000
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
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.