Pna2_1 (33)¶

Date page updated: 2018-4-17
Space group type: Pna2_1 (33) / P 2c -2n
Number of formula units (Z): 4
Phonon raw data: mp-6803-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-6803/
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:
- [     7.2465426600000002,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     8.8021325200000007,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    16.6264987399999988 ] # c
points:
- symbol: B  # 1
  coordinates: [  0.6594363900000000,  0.5616069000000000,  0.2614888800000000 ]
  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.5132075200000000,  0.8707189100000000,  0.0490028800000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.4867924800000000,  0.1292810900000000,  0.5490028800000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.9867924800000000,  0.3707189100000000,  0.5490028800000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.0132075200000000,  0.6292810900000000,  0.0490028800000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.2289166500000000,  0.8580636000000000,  0.5525738900000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.7710833499999999,  0.1419364000000000,  0.0525738900000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.2710833500000000,  0.3580636000000000,  0.0525738900000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.7289166500000001,  0.6419364000000000,  0.5525738900000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.1718341500000000,  0.9516074600000000,  0.8452349000000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.8281658500000000,  0.0483925400000000,  0.3452349000000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.3281658500000000,  0.4516074600000000,  0.3452349000000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.6718341500000000,  0.5483925400000000,  0.8452349000000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.1594363900000000,  0.9383931000000000,  0.2614888800000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.8405636100000000,  0.0616069000000000,  0.7614888800000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.3405636100000000,  0.4383931000000000,  0.7614888800000000 ]
  mass: 10.811000
- symbol: O  # 17
  coordinates: [  0.3094047700000000,  0.9920814100000001,  0.7918377900000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.7398669300000000,  0.2185637000000000,  0.9805828300000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.2398669300000000,  0.2814363000000000,  0.9805828300000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.7601330700000000,  0.7185637000000000,  0.4805828300000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.1137379300000000,  0.7625812900000000,  0.0457224700000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7735955600000000,  0.7175476500000000,  0.6220177800000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2264044400000000,  0.2824523500000000,  0.1220177800000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7264044400000000,  0.2175476500000000,  0.1220177800000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.2735955600000000,  0.7824523500000000,  0.6220177800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.9587682500000000,  0.5546201100000000,  0.9783361500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0412317500000000,  0.4453798900000000,  0.4783361500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.5412317500000000,  0.0546201100000000,  0.4783361500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.4587682500000000,  0.9453798900000000,  0.9783361500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9512245800000000,  0.5720000100000000,  0.1219278900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0487754200000000,  0.4279999900000000,  0.6219278900000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.5487754200000000,  0.0720000100000000,  0.6219278900000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.4512245800000000,  0.9279999900000000,  0.1219278900000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6137379300000000,  0.7374187100000000,  0.0457224700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.3862620700000000,  0.2625812900000000,  0.5457224700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8862620700000000,  0.2374187100000000,  0.5457224700000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3850035000000000,  0.5617406100000000,  0.4008138400000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6149964999999999,  0.4382593900000000,  0.9008138400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1149965000000000,  0.0617406100000000,  0.9008138400000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8850035000000001,  0.9382593900000000,  0.4008138400000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.6015682400000000,  0.6929794300000000,  0.8480631800000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.3984317600000000,  0.3070205700000000,  0.3480631800000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8984317600000000,  0.1929794300000000,  0.3480631800000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.1015682400000000,  0.8070205700000000,  0.8480631800000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.1905952300000000,  0.4920814100000000,  0.2918377900000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8094047700000000,  0.5079185899999999,  0.7918377900000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.2601330700000000,  0.7814363000000000,  0.4805828300000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.6905952300000000,  0.0079185900000000,  0.2918377900000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.3874403900000000,  0.5408015900000001,  0.7022457100000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6125596100000000,  0.4591984100000000,  0.2022457100000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.1125596100000000,  0.0408015900000000,  0.2022457100000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8874403900000000,  0.9591984099999999,  0.7022457100000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.5788225000000000,  0.7050387500000000,  0.2601154100000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.4211775000000000,  0.2949612500000000,  0.7601154100000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.9211775000000000,  0.2050387500000000,  0.7601154100000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.0788225000000000,  0.7949612500000000,  0.2601154100000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.2098102900000000,  0.4706517900000000,  0.8200208700000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.7901897100000000,  0.5293482100000000,  0.3200208700000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.2901897100000000,  0.9706517900000000,  0.3200208700000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.7098102900000000,  0.0293482100000000,  0.8200208700000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.3572963400000000,  0.4962224400000000,  0.0523924900000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.6427036600000000,  0.5037775600000000,  0.5523924900000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.1427036600000000,  0.9962224400000000,  0.5523924900000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.8572963400000000,  0.0037775600000000,  0.0523924900000000 ]
  mass: 15.999400
- symbol: Sr # 65
  coordinates: [  0.8188847800000000,  0.8486507300000000,  0.9277222500000000 ]
  mass: 87.620000
- symbol: Sr # 66
  coordinates: [  0.1811152200000000,  0.1513492700000000,  0.4277222500000000 ]
  mass: 87.620000
- symbol: Sr # 67
  coordinates: [  0.6811152200000000,  0.3486507300000000,  0.4277222500000000 ]
  mass: 87.620000
- symbol: Sr # 68
  coordinates: [  0.3188847800000000,  0.6513492700000000,  0.9277222500000000 ]
  mass: 87.620000
- symbol: Sr # 69
  coordinates: [  0.5406150300000000,  0.8284223400000000,  0.7221326800000000 ]
  mass: 87.620000
- symbol: Sr # 70
  coordinates: [  0.4593849700000000,  0.1715776600000000,  0.2221326800000000 ]
  mass: 87.620000
- symbol: Sr # 71
  coordinates: [  0.9593849700000000,  0.3284223400000000,  0.2221326800000000 ]
  mass: 87.620000
- symbol: Sr # 72
  coordinates: [  0.0406150300000000,  0.6715776600000000,  0.7221326800000000 ]
  mass: 87.620000
- symbol: Sr # 73
  coordinates: [  0.8039983500000000,  0.8506185000000001,  0.1750719800000000 ]
  mass: 87.620000
- symbol: Sr # 74
  coordinates: [  0.1960016500000000,  0.1493815000000000,  0.6750719800000000 ]
  mass: 87.620000
- symbol: Sr # 75
  coordinates: [  0.3039983500000000,  0.6493814999999999,  0.1750719800000000 ]
  mass: 87.620000
- symbol: Sr # 76
  coordinates: [  0.6960016500000000,  0.3506185000000000,  0.6750719800000000 ]
  mass: 87.620000
- symbol: Pr # 77
  coordinates: [  0.5344774500000000,  0.8284245400000000,  0.3839613900000000 ]
  mass: 140.907650
- symbol: Pr # 78
  coordinates: [  0.4655225500000000,  0.1715754600000000,  0.8839613900000000 ]
  mass: 140.907650
- symbol: Pr # 79
  coordinates: [  0.9655225500000000,  0.3284245400000000,  0.8839613900000000 ]
  mass: 140.907650
- symbol: Pr # 80
  coordinates: [  0.0344774500000000,  0.6715754600000000,  0.3839613900000000 ]
  mass: 140.907650
- symbol: Pr # 81
  coordinates: [  0.8190459300000000,  0.9640853500000000,  0.5547347700000000 ]
  mass: 140.907650
- symbol: Pr # 82
  coordinates: [  0.1809540700000000,  0.0359146500000000,  0.0547347700000000 ]
  mass: 140.907650
- symbol: Pr # 83
  coordinates: [  0.6809540700000000,  0.4640853500000000,  0.0547347700000000 ]
  mass: 140.907650
- symbol: Pr # 84
  coordinates: [  0.3190459300000000,  0.5359146500000000,  0.5547347700000000 ]
  mass: 140.907650
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
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
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.