mp-6639-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 13.4646053800000001, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 6.7424080699999998, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 10.8489821899999992 ] # c
points:
- symbol: O # 1
coordinates: [ 0.7773135700000000, 0.5451034800000000, 0.8740022400000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.2226864300000000, 0.4548965200000000, 0.3740022400000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.2773135700000000, 0.9548965200000000, 0.8740022400000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.7226864300000000, 0.0451034800000000, 0.3740022400000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.7772076500000000, 0.4691981800000000, 0.1272068800000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.2227923500000000, 0.5308018200000000, 0.6272068800000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.2772076500000000, 0.0308018200000000, 0.1272068800000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.7227923500000000, 0.9691981800000000, 0.6272068800000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.7361295400000000, 0.9568081899999999, 0.8784350300000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.2638704600000000, 0.0431918100000000, 0.3784350300000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.2361295400000000, 0.5431918100000001, 0.8784350300000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.7638704600000000, 0.4568081900000000, 0.3784350300000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.7326024600000000, 0.0493575500000000, 0.1194546200000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.2673975400000000, 0.9506424500000000, 0.6194546200000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.2326024600000000, 0.4506424500000000, 0.1194546200000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.3968728400000000, 0.6635426700000000, 0.7292038700000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.7673975400000000, 0.5493575500000000, 0.6194546200000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.1031954600000000, 0.7879026500000000, 0.4671317500000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.3968045400000000, 0.2879026500000000, 0.9671317500000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.6031954600000000, 0.7120973500000000, 0.4671317500000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.8919105600000000, 0.8003664700000001, 0.0384387700000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.1080894400000000, 0.1996335300000000, 0.5384387700000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.3919105600000000, 0.6996335299999999, 0.0384387700000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.6080894400000000, 0.3003664700000000, 0.5384387700000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.9868454800000001, 0.4935940500000000, 0.1290182100000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.0131545200000000, 0.5064059500000000, 0.6290182100000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.4868454800000000, 0.0064059500000000, 0.1290182100000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.5131545199999999, 0.9935940500000000, 0.6290182100000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.0076834300000000, 0.4621776200000000, 0.3837514200000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.9923165700000000, 0.5378223800000000, 0.8837514200000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.5076834300000000, 0.0378223800000000, 0.3837514200000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.4923165700000000, 0.9621776200000000, 0.8837514200000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.8915799200000000, 0.1755816500000000, 0.2646183100000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.1084200800000000, 0.8244183500000000, 0.7646183100000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.3915799200000000, 0.3244183500000000, 0.2646183100000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.6084200800000000, 0.6755816500000000, 0.7646183100000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.1031271600000000, 0.1635426700000000, 0.2292038700000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.8968728400000000, 0.8364573300000000, 0.7292038700000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.6031271600000000, 0.3364573300000000, 0.2292038700000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.8968045400000000, 0.2120973500000000, 0.9671317500000000 ]
mass: 15.999400
- symbol: Ge # 41
coordinates: [ 0.8197069200000000, 0.0085230100000000, 0.9996912600000000 ]
mass: 72.640000
- symbol: Ge # 42
coordinates: [ 0.1802930800000000, 0.9914769900000000, 0.4996912600000000 ]
mass: 72.640000
- symbol: Ge # 43
coordinates: [ 0.3197069200000000, 0.4914769900000000, 0.9996912600000000 ]
mass: 72.640000
- symbol: Ge # 44
coordinates: [ 0.6802930800000000, 0.5085230100000000, 0.4996912600000000 ]
mass: 72.640000
- symbol: Ge # 45
coordinates: [ 0.5002251400000000, 0.8200804100000000, 0.7480129500000000 ]
mass: 72.640000
- symbol: Ge # 46
coordinates: [ 0.4997748600000000, 0.1799195900000000, 0.2480129500000000 ]
mass: 72.640000
- symbol: Ge # 47
coordinates: [ 0.0002251400000000, 0.6799195900000000, 0.7480129500000000 ]
mass: 72.640000
- symbol: Ge # 48
coordinates: [ 0.9997748600000000, 0.3200804100000000, 0.2480129500000000 ]
mass: 72.640000
- symbol: Rb # 49
coordinates: [ 0.8896322200000000, 0.1958185700000000, 0.5619934900000000 ]
mass: 85.467800
- symbol: Rb # 50
coordinates: [ 0.1103677800000000, 0.8041814300000000, 0.0619934900000000 ]
mass: 85.467800
- symbol: Rb # 51
coordinates: [ 0.3896322200000000, 0.3041814300000000, 0.5619934900000000 ]
mass: 85.467800
- symbol: Rb # 52
coordinates: [ 0.6103677800000000, 0.6958185700000000, 0.0619934900000000 ]
mass: 85.467800
- symbol: Rb # 53
coordinates: [ 0.6148548700000001, 0.2757614300000000, 0.8162072900000000 ]
mass: 85.467800
- symbol: Rb # 54
coordinates: [ 0.3851451300000000, 0.7242385700000000, 0.3162072900000000 ]
mass: 85.467800
- symbol: Rb # 55
coordinates: [ 0.1148548700000000, 0.2242385700000000, 0.8162072900000000 ]
mass: 85.467800
- symbol: Rb # 56
coordinates: [ 0.8851451299999999, 0.7757614300000000, 0.3162072900000000 ]
mass: 85.467800
- symbol: Sb # 57
coordinates: [ 0.7532436100000000, 0.7553279700000000, 0.7475248400000000 ]
mass: 121.760000
- symbol: Sb # 58
coordinates: [ 0.2467563900000000, 0.2446720300000000, 0.2475248400000000 ]
mass: 121.760000
- symbol: Sb # 59
coordinates: [ 0.2532436100000000, 0.7446720300000000, 0.7475248400000000 ]
mass: 121.760000
- symbol: Sb # 60
coordinates: [ 0.7467563900000000, 0.2553279700000000, 0.2475248400000000 ]
mass: 121.760000
- symbol: Sb # 61
coordinates: [ 0.6189363600000000, 0.0049476100000000, 0.5004090000000000 ]
mass: 121.760000
- symbol: Sb # 62
coordinates: [ 0.3810636400000000, 0.9950523900000000, 0.0004090000000000 ]
mass: 121.760000
- symbol: Sb # 63
coordinates: [ 0.1189363600000000, 0.4950523900000000, 0.5004090000000000 ]
mass: 121.760000
- symbol: Sb # 64
coordinates: [ 0.8810636400000000, 0.5049476100000000, 0.0004090000000000 ]
mass: 121.760000
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.