mp-23334-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 11.4063349100000000, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 16.4276331999999989, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 5.5116269200000003 ] # c
points:
- symbol: O # 1
coordinates: [ 0.2108141800000000, 0.1580136500000000, 0.7185395100000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.7891858200000000, 0.3419863500000000, 0.2185395100000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.7891858200000000, 0.1580136500000000, 0.2185395100000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.2108141800000000, 0.3419863500000000, 0.7185395100000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.4893800500000000, 0.1622992000000000, 0.2914046000000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.5106199500000000, 0.3377008000000000, 0.7914046000000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.5106199500000000, 0.1622992000000000, 0.7914046000000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.4893800500000000, 0.3377008000000000, 0.2914046000000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.7038599600000000, 0.2500000000000000, 0.6378084600000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.2961400400000000, 0.2500000000000000, 0.1378084600000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.0612403300000000, 0.1478711300000000, 0.2876706100000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.9387596700000000, 0.3521288700000000, 0.7876706100000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.2558706800000000, 0.4602257100000000, 0.3558633700000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.7441293200000000, 0.0397742900000000, 0.8558633700000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.7441293200000000, 0.4602257100000000, 0.8558633700000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.2558706800000000, 0.0397742900000000, 0.3558633700000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7414488000000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2414488000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.0612403300000000, 0.3521288700000000, 0.2876706100000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.9387596700000000, 0.1478711300000000, 0.7876706100000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.2108141800000000, 0.6580136500000000, 0.2185395100000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.7891858200000000, 0.8419863500000000, 0.7185395100000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.7891858200000000, 0.6580136500000000, 0.7185395100000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.2108141800000000, 0.8419863500000000, 0.2185395100000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.4893800500000000, 0.6622992000000000, 0.7914046000000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.5106199500000000, 0.8377008000000000, 0.2914046000000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.5106199500000000, 0.6622992000000000, 0.2914046000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.4893800500000000, 0.8377008000000000, 0.7914046000000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.7038599600000000, 0.7500000000000000, 0.1378084600000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.2961400400000000, 0.7500000000000000, 0.6378084600000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.0612403300000000, 0.6478711300000000, 0.7876706100000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.9387596700000000, 0.8521288700000000, 0.2876706100000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.2558706800000000, 0.9602257100000000, 0.8558633700000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.7441293200000000, 0.5397742900000000, 0.3558633700000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.7441293200000000, 0.9602257100000000, 0.3558633700000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.2558706800000000, 0.5397742900000000, 0.8558633700000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.2414488000000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.7414488000000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.0612403300000000, 0.8521288700000000, 0.7876706100000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.9387596700000000, 0.6478711300000000, 0.2876706100000000 ]
mass: 15.999400
- symbol: Te # 41
coordinates: [ 0.1273366900000000, 0.0800967000000000, 0.5336361500000000 ]
mass: 127.600000
- symbol: Te # 42
coordinates: [ 0.8726633100000000, 0.4199033000000000, 0.0336361500000000 ]
mass: 127.600000
- symbol: Te # 43
coordinates: [ 0.8726633100000000, 0.0800967000000000, 0.0336361500000000 ]
mass: 127.600000
- symbol: Te # 44
coordinates: [ 0.1273366900000000, 0.4199033000000000, 0.5336361500000000 ]
mass: 127.600000
- symbol: Te # 45
coordinates: [ 0.1273366900000000, 0.5800967000000000, 0.0336361500000000 ]
mass: 127.600000
- symbol: Te # 46
coordinates: [ 0.8726633100000000, 0.9199033000000000, 0.5336361500000000 ]
mass: 127.600000
- symbol: Te # 47
coordinates: [ 0.8726633100000000, 0.5800967000000000, 0.5336361500000000 ]
mass: 127.600000
- symbol: Te # 48
coordinates: [ 0.1273366900000000, 0.9199033000000000, 0.0336361500000000 ]
mass: 127.600000
- symbol: Bi # 49
coordinates: [ 0.6149479500000000, 0.2500000000000000, 0.0011743500000000 ]
mass: 208.980400
- symbol: Bi # 50
coordinates: [ 0.3850520500000000, 0.2500000000000000, 0.5011743500000000 ]
mass: 208.980400
- symbol: Bi # 51
coordinates: [ 0.8743583700000001, 0.2500000000000000, 0.5068398300000000 ]
mass: 208.980400
- symbol: Bi # 52
coordinates: [ 0.1256416300000000, 0.2500000000000000, 0.0068398300000000 ]
mass: 208.980400
- symbol: Bi # 53
coordinates: [ 0.3886637800000000, 0.0846071200000000, 0.0228000800000000 ]
mass: 208.980400
- symbol: Bi # 54
coordinates: [ 0.6113362200000000, 0.4153928800000000, 0.5228000800000000 ]
mass: 208.980400
- symbol: Bi # 55
coordinates: [ 0.6113362200000000, 0.0846071200000000, 0.5228000800000000 ]
mass: 208.980400
- symbol: Bi # 56
coordinates: [ 0.3886637800000000, 0.4153928800000000, 0.0228000800000000 ]
mass: 208.980400
- symbol: Bi # 57
coordinates: [ 0.6149479500000000, 0.7500000000000000, 0.5011743500000000 ]
mass: 208.980400
- symbol: Bi # 58
coordinates: [ 0.3850520500000000, 0.7500000000000000, 0.0011743500000000 ]
mass: 208.980400
- symbol: Bi # 59
coordinates: [ 0.8743583700000001, 0.7500000000000000, 0.0068398300000000 ]
mass: 208.980400
- symbol: Bi # 60
coordinates: [ 0.1256416300000000, 0.7500000000000000, 0.5068398300000000 ]
mass: 208.980400
- symbol: Bi # 61
coordinates: [ 0.3886637800000000, 0.5846071200000000, 0.5228000800000000 ]
mass: 208.980400
- symbol: Bi # 62
coordinates: [ 0.6113362200000000, 0.9153928800000000, 0.0228000800000000 ]
mass: 208.980400
- symbol: Bi # 63
coordinates: [ 0.6113362200000000, 0.5846071200000000, 0.0228000800000000 ]
mass: 208.980400
- symbol: Bi # 64
coordinates: [ 0.3886637800000000, 0.9153928800000000, 0.5228000800000000 ]
mass: 208.980400
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
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
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.