mp-14854-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 12.5889562700000006, 0.0000000000000000, -0.1006119000000000 ] # a
- [ 0.0000000000000000, 5.2536245099999999, 0.0000000000000000 ] # b
- [ -6.3842275800000001, 0.0000000000000000, 12.3085141100000008 ] # c
points:
- symbol: Li # 1
coordinates: [ 0.4834556500000000, 0.8988551800000000, 0.6025216400000000 ]
mass: 6.941000
- symbol: Li # 2
coordinates: [ 0.4834556500000000, 0.6011448200000000, 0.1025216400000000 ]
mass: 6.941000
- symbol: Li # 3
coordinates: [ 0.5165443500000000, 0.1011448200000000, 0.3974783600000000 ]
mass: 6.941000
- symbol: Li # 4
coordinates: [ 0.5165443500000000, 0.3988551800000000, 0.8974783600000000 ]
mass: 6.941000
- symbol: B # 5
coordinates: [ 0.3918941200000000, 0.6388742700000000, 0.2886726400000000 ]
mass: 10.811000
- symbol: B # 6
coordinates: [ 0.1482894000000000, 0.9026408500000001, 0.5545557100000000 ]
mass: 10.811000
- symbol: B # 7
coordinates: [ 0.1482894000000000, 0.5973591499999999, 0.0545557100000000 ]
mass: 10.811000
- symbol: B # 8
coordinates: [ 0.8517106000000000, 0.0973591500000000, 0.4454442900000000 ]
mass: 10.811000
- symbol: B # 9
coordinates: [ 0.6081058800000000, 0.3611257300000000, 0.7113273600000000 ]
mass: 10.811000
- symbol: B # 10
coordinates: [ 0.3918941200000000, 0.8611257300000000, 0.7886726400000000 ]
mass: 10.811000
- symbol: B # 11
coordinates: [ 0.8517106000000000, 0.4026408500000000, 0.9454442900000000 ]
mass: 10.811000
- symbol: B # 12
coordinates: [ 0.6081058800000000, 0.1388742700000000, 0.2113273600000000 ]
mass: 10.811000
- symbol: B # 13
coordinates: [ 0.3767598200000000, 0.0799375300000000, 0.9497582100000000 ]
mass: 10.811000
- symbol: B # 14
coordinates: [ 0.6232401800000000, 0.5799375300000000, 0.5502417900000000 ]
mass: 10.811000
- symbol: B # 15
coordinates: [ 0.3767598200000000, 0.4200624700000000, 0.4497582100000000 ]
mass: 10.811000
- symbol: B # 16
coordinates: [ 0.6232401800000000, 0.9200624700000000, 0.0502417900000000 ]
mass: 10.811000
- symbol: B # 17
coordinates: [ 0.8566646999999999, 0.5637688400000000, 0.7675322200000000 ]
mass: 10.811000
- symbol: B # 18
coordinates: [ 0.1433353000000000, 0.0637688400000000, 0.7324677800000000 ]
mass: 10.811000
- symbol: B # 19
coordinates: [ 0.1433353000000000, 0.4362311600000000, 0.2324677800000000 ]
mass: 10.811000
- symbol: B # 20
coordinates: [ 0.8566646999999999, 0.9362311600000000, 0.2675322200000000 ]
mass: 10.811000
- symbol: O # 21
coordinates: [ 0.5738247900000000, 0.4142967700000000, 0.7876997900000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.3882179400000000, 0.4286007600000000, 0.3532125100000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.3882179400000000, 0.0713992400000000, 0.8532125100000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.6117820600000000, 0.5713992400000000, 0.6467874900000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.8664756000000000, 0.7923328600000000, 0.7253809500000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.1335244000000000, 0.2923328600000000, 0.7746190500000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.1335244000000000, 0.2076671400000000, 0.2746190500000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.8664756000000000, 0.7076671400000000, 0.2253809500000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.5738247900000000, 0.0857032300000000, 0.2876997900000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.6117820600000000, 0.9286007600000000, 0.1467874900000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.4261752100000000, 0.5857032300000000, 0.2123002100000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.4261752100000000, 0.9142967700000000, 0.7123002100000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.1238248200000000, 0.8422240000000000, 0.7737413000000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.8761751800000001, 0.3422240000000000, 0.7262587000000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.8761751800000001, 0.1577760000000000, 0.2262587000000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.1238248200000000, 0.6577760000000000, 0.2737413000000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.6090942900000000, 0.8140446600000000, 0.5019457600000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.3909057100000000, 0.3140446600000000, 0.9980542400000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.3909057100000000, 0.1859553400000000, 0.4980542400000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.6090942900000000, 0.6859553400000000, 0.0019457600000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.8438064800000000, 0.9665547700000000, 0.5278497300000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.1561935200000000, 0.4665547700000000, 0.9721502700000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.1561935200000000, 0.0334452300000000, 0.4721502700000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.8438064800000000, 0.5334452300000000, 0.0278497300000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.6376620700000000, 0.3791171100000000, 0.1926722500000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.3623379300000000, 0.8791171100000000, 0.3073277500000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.3623379300000000, 0.6208828900000000, 0.8073277500000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.6376620700000000, 0.1208828900000000, 0.6926722500000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.8704796000000000, 0.3495623800000000, 0.4426164500000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.1295204000000000, 0.8495623800000000, 0.0573835500000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.1295204000000000, 0.6504376200000000, 0.5573835499999999 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.8704796000000000, 0.1504376200000000, 0.9426164500000001 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.6492632900000000, 0.3730035600000000, 0.5052604600000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.3507367100000000, 0.8730035600000000, 0.9947395400000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.8426968800000000, 0.5748922500000000, 0.8619738700000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.6492632900000000, 0.1269964400000000, 0.0052604600000000 ]
mass: 15.999400
- symbol: O # 57
coordinates: [ 0.8426968800000000, 0.9251077500000000, 0.3619738700000000 ]
mass: 15.999400
- symbol: O # 58
coordinates: [ 0.1573031200000000, 0.4251077500000000, 0.1380261300000000 ]
mass: 15.999400
- symbol: O # 59
coordinates: [ 0.1573031200000000, 0.0748922500000000, 0.6380261300000000 ]
mass: 15.999400
- symbol: O # 60
coordinates: [ 0.3507367100000000, 0.6269964400000000, 0.4947395400000000 ]
mass: 15.999400
- symbol: Sr # 61
coordinates: [ 0.6695173200000000, 0.6266317700000000, 0.3552433700000000 ]
mass: 87.620000
- symbol: Sr # 62
coordinates: [ 0.3304826800000000, 0.1266317700000000, 0.1447566300000000 ]
mass: 87.620000
- symbol: Sr # 63
coordinates: [ 0.3304826800000000, 0.3733682300000000, 0.6447566300000001 ]
mass: 87.620000
- symbol: Sr # 64
coordinates: [ 0.6695173200000000, 0.8733682300000000, 0.8552433699999999 ]
mass: 87.620000
- symbol: Sr # 65
coordinates: [ 0.9745944100000000, 0.9286799000000000, 0.1236072400000000 ]
mass: 87.620000
- symbol: Sr # 66
coordinates: [ 0.0254055900000000, 0.4286799000000000, 0.3763927600000000 ]
mass: 87.620000
- symbol: Sr # 67
coordinates: [ 0.9745944100000000, 0.5713201000000000, 0.6236072400000000 ]
mass: 87.620000
- symbol: Sr # 68
coordinates: [ 0.0254055900000000, 0.0713201000000000, 0.8763927600000000 ]
mass: 87.620000
- symbol: In # 69
coordinates: [ 0.2529684600000000, 0.5711323800000000, 0.8854299300000000 ]
mass: 114.818000
- symbol: In # 70
coordinates: [ 0.7470315400000000, 0.0711323800000000, 0.6145700700000000 ]
mass: 114.818000
- symbol: In # 71
coordinates: [ 0.7470315400000000, 0.4288676200000000, 0.1145700700000000 ]
mass: 114.818000
- symbol: In # 72
coordinates: [ 0.2529684600000000, 0.9288676200000000, 0.3854299300000000 ]
mass: 114.818000
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
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.