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-15108-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-15108/

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:
- [    13.6737261300000004,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     6.8241582500000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.9966394399999992 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.2565072100000000,  0.4675903700000000,  0.8729184000000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.7434927900000000,  0.5324096300000000,  0.3729184000000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.7565072100000000,  0.0324096300000000,  0.8729184000000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.2434927900000000,  0.9675903700000000,  0.3729184000000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.7515297800000000,  0.9718228900000000,  0.1101612700000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.2484702200000000,  0.0281771100000000,  0.6101612700000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.2515297800000000,  0.5281771100000000,  0.1101612700000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.7484702200000000,  0.4718228900000000,  0.6101612700000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.2315331100000000,  0.0465732500000000,  0.8638068000000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.7684668900000000,  0.9534267500000000,  0.3638068000000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.7315331100000000,  0.4534267500000000,  0.8638068000000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.2684668900000000,  0.5465732500000000,  0.3638068000000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.7220988600000000,  0.5283415500000000,  0.1217833200000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.2779011400000000,  0.4716584500000000,  0.6217833200000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.2220988600000000,  0.9716584500000000,  0.1217833200000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.4007313400000000,  0.8179228300000000,  0.2117119800000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.7779011400000000,  0.0283415500000000,  0.6217833200000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.8977763300000000,  0.3040153500000000,  0.4594249000000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6022236700000000,  0.8040153500000000,  0.9594249000000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3977763300000000,  0.1959846500000000,  0.4594249000000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.6020114300000000,  0.1923023500000000,  0.0157953500000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.3979885700000000,  0.8076976500000000,  0.5157953500000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1020114300000000,  0.3076976500000000,  0.0157953500000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8979885700000000,  0.6923023500000000,  0.5157953500000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5107821600000000,  0.5103926600000001,  0.1150874300000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.4892178400000000,  0.4896073400000000,  0.6150874300000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0107821600000000,  0.9896073399999999,  0.1150874300000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9892178400000000,  0.0103926600000000,  0.6150874300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0132221200000000,  0.0212748300000000,  0.8594036100000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9867778800000000,  0.9787251700000000,  0.3594036100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5132221200000000,  0.4787251700000000,  0.8594036100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4867778800000000,  0.5212748300000000,  0.3594036100000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5965667400000000,  0.8113711300000001,  0.2585377600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4034332600000000,  0.1886288700000000,  0.7585377599999999 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0965667400000000,  0.6886288699999999,  0.2585377600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9034332600000000,  0.3113711300000000,  0.7585377599999999 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.0992686600000000,  0.3179228300000000,  0.7117119800000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.9007313400000000,  0.6820771700000000,  0.2117119800000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.5992686600000000,  0.1820771700000000,  0.7117119800000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.1022236700000000,  0.6959846500000000,  0.9594249000000000 ]
  mass: 15.999400
- symbol: As # 41
  coordinates: [  0.6760405400000000,  0.9975209300000000,  0.9881298500000000 ]
  mass: 74.921600
- symbol: As # 42
  coordinates: [  0.3239594600000000,  0.0024790700000000,  0.4881298500000000 ]
  mass: 74.921600
- symbol: As # 43
  coordinates: [  0.1760405400000000,  0.5024790700000000,  0.9881298500000000 ]
  mass: 74.921600
- symbol: As # 44
  coordinates: [  0.8239594600000000,  0.4975209300000000,  0.4881298500000000 ]
  mass: 74.921600
- symbol: As # 45
  coordinates: [  0.0025152100000000,  0.1672324300000000,  0.7341889500000000 ]
  mass: 74.921600
- symbol: As # 46
  coordinates: [  0.9974847900000000,  0.8327675700000000,  0.2341889500000000 ]
  mass: 74.921600
- symbol: As # 47
  coordinates: [  0.5025152100000000,  0.3327675700000000,  0.7341889500000000 ]
  mass: 74.921600
- symbol: As # 48
  coordinates: [  0.4974847900000000,  0.6672324300000000,  0.2341889500000000 ]
  mass: 74.921600
- symbol: Rb # 49
  coordinates: [  0.3773718400000000,  0.7775087100000000,  0.7919807100000000 ]
  mass: 85.467800
- symbol: Rb # 50
  coordinates: [  0.1226281600000000,  0.2775087100000000,  0.2919807100000000 ]
  mass: 85.467800
- symbol: Rb # 51
  coordinates: [  0.8773718400000000,  0.7224912900000000,  0.7919807100000000 ]
  mass: 85.467800
- symbol: Rb # 52
  coordinates: [  0.8881626200000000,  0.3107128800000000,  0.0478323000000000 ]
  mass: 85.467800
- symbol: Rb # 53
  coordinates: [  0.6118373800000000,  0.8107128800000000,  0.5478323000000000 ]
  mass: 85.467800
- symbol: Rb # 54
  coordinates: [  0.1118373800000000,  0.6892871200000000,  0.5478323000000000 ]
  mass: 85.467800
- symbol: Rb # 55
  coordinates: [  0.3881626200000000,  0.1892871200000000,  0.0478323000000000 ]
  mass: 85.467800
- symbol: Rb # 56
  coordinates: [  0.6226281600000000,  0.2224912900000000,  0.2919807100000000 ]
  mass: 85.467800
- symbol: Sn # 57
  coordinates: [  0.7501677000000000,  0.7460864300000000,  0.2371120000000000 ]
  mass: 118.710000
- symbol: Sn # 58
  coordinates: [  0.2498323000000000,  0.2539135700000000,  0.7371120000000000 ]
  mass: 118.710000
- symbol: Sn # 59
  coordinates: [  0.2501677000000000,  0.7539135700000000,  0.2371120000000000 ]
  mass: 118.710000
- symbol: Sn # 60
  coordinates: [  0.6260514300000000,  0.5008432000000000,  0.9858253100000000 ]
  mass: 118.710000
- symbol: Sn # 61
  coordinates: [  0.3739485700000000,  0.4991568000000000,  0.4858253100000000 ]
  mass: 118.710000
- symbol: Sn # 62
  coordinates: [  0.1260514300000000,  0.9991568000000000,  0.9858253100000000 ]
  mass: 118.710000
- symbol: Sn # 63
  coordinates: [  0.8739485700000000,  0.0008432000000000,  0.4858253100000000 ]
  mass: 118.710000
- symbol: Sn # 64
  coordinates: [  0.7498323000000000,  0.2460864300000000,  0.7371120000000000 ]
  mass: 118.710000
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.