Materials id 14854 / Sr2LiIn(B2O5)2 / P2_1/c (14)

Phonon band structure

../../_images/mp-14854-band.png

Phonon DOS

../../_images/mp-14854-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14854-tprops.png

POSCAR.yaml

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

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.

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