Pna2_1 (33)¶

Date page updated: 2018-4-17
Space group type: Pna2_1 (33) / P 2c -2n
Number of formula units (Z): 8
Phonon raw data: mp-6639-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-6639/

Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.

POSCAR.yaml¶

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

Citation¶

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.

License¶

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.