mp-6803-20180417.tar.lzma
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
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.