Materials id 13772 / Li3Pr2(BO3)3 / P2_1/c (14)

Phonon band structure

../../_images/mp-13772-band.png

Phonon DOS

../../_images/mp-13772-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-13772-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [     5.7525253999999997,     0.0000000000000000,    -0.0020245800000000 ] # a
- [     0.0000000000000000,    14.1543790600000001,     0.0000000000000000 ] # b
- [    -3.6491106300000000,     0.0000000000000000,     8.5958604399999992 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.5499198100000000,  0.1115105300000000,  0.7087074900000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.4500801900000000,  0.6115105300000000,  0.7912925100000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.4500801900000000,  0.8884894700000000,  0.2912925100000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.5499198100000000,  0.3884894700000000,  0.2087074900000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.0770468000000000,  0.1655889300000000,  0.5053987000000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.9229532000000000,  0.6655889300000000,  0.9946013000000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.9229532000000000,  0.8344110700000000,  0.4946013000000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.0770468000000000,  0.3344110700000000,  0.0053987000000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.9161073700000000,  0.2152971000000000,  0.7091611300000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.0838926300000000,  0.7152971000000000,  0.7908388700000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.0838926300000000,  0.7847029000000000,  0.2908388700000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.9161073700000000,  0.2847029000000000,  0.2091611300000000 ]
  mass: 6.941000
- symbol: B  # 13
  coordinates: [  0.7630137100000000,  0.0146189400000000,  0.5131931500000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.2369862900000000,  0.5146189400000000,  0.9868068500000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.2369862900000000,  0.9853810600000000,  0.4868068500000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.7630137100000000,  0.4853810600000000,  0.0131931500000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.3863307200000000,  0.3231434900000000,  0.4821406500000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.6136692800000000,  0.8231434900000000,  0.0178593500000000 ]
  mass: 10.811000
- symbol: B  # 19
  coordinates: [  0.6136692800000000,  0.6768565100000000,  0.5178593500000001 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.3863307200000000,  0.1768565100000000,  0.9821406499999999 ]
  mass: 10.811000
- symbol: B  # 21
  coordinates: [  0.8840580000000000,  0.3367138200000000,  0.4724102800000000 ]
  mass: 10.811000
- symbol: B  # 22
  coordinates: [  0.1159420000000000,  0.8367138200000001,  0.0275897200000000 ]
  mass: 10.811000
- symbol: B  # 23
  coordinates: [  0.1159420000000000,  0.6632861799999999,  0.5275897200000000 ]
  mass: 10.811000
- symbol: B  # 24
  coordinates: [  0.8840580000000000,  0.1632861800000000,  0.9724102800000000 ]
  mass: 10.811000
- symbol: O  # 25
  coordinates: [  0.8097848000000000,  0.1026050900000000,  0.5817468800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1902152000000000,  0.6026050900000000,  0.9182531200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1902152000000000,  0.8973949100000000,  0.4182531200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8097848000000000,  0.3973949100000000,  0.0817468800000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6541684200000000,  0.4931434900000000,  0.8528027300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3458315800000000,  0.9931434900000000,  0.6471972700000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.3458315800000000,  0.5068565100000000,  0.1471972700000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6541684200000000,  0.0068565100000000,  0.3528027300000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1763612000000000,  0.4342044700000000,  0.8952963900000001 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8236388000000000,  0.9342044700000000,  0.6047036099999999 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8236388000000000,  0.5657955300000000,  0.1047036100000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1763612000000000,  0.0657955300000000,  0.3952963900000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.2870203300000000,  0.3304029100000000,  0.3211463800000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7129796700000000,  0.8304029100000000,  0.1788536200000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.7129796700000000,  0.6695970900000000,  0.6788536200000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.2870203300000000,  0.1695970900000000,  0.8211463800000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.4085332600000000,  0.2374666700000000,  0.5560632000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.5914667400000000,  0.7374666700000000,  0.9439368000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.5914667400000000,  0.7625333300000000,  0.4439368000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.4085332600000000,  0.2625333300000000,  0.0560632000000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.4550557300000000,  0.4057430300000000,  0.5687166700000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.5449442700000000,  0.9057430300000000,  0.9312833300000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.5449442700000000,  0.5942569700000000,  0.4312833300000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.4550557300000000,  0.0942569700000000,  0.0687166700000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.8212054600000001,  0.2573405100000000,  0.3796766100000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.1787945400000000,  0.7573405100000000,  0.1203233900000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.1787945400000000,  0.7426594900000000,  0.6203233900000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8212054600000001,  0.2426594900000000,  0.8796766100000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.8326575100000000,  0.4258648100000000,  0.4064798300000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.1673424900000000,  0.9258648100000000,  0.0935201700000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.1673424900000000,  0.5741351900000000,  0.5935201700000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.8326575100000000,  0.0741351900000000,  0.9064798300000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.9943670800000000,  0.3317175100000000,  0.6329368300000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.0056329200000000,  0.8317175100000000,  0.8670631700000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.0056329200000000,  0.6682824900000000,  0.3670631700000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.9943670800000000,  0.1682824900000000,  0.1329368300000000 ]
  mass: 15.999400
- symbol: Pr # 61
  coordinates: [  0.8471919200000000,  0.4976754600000000,  0.6596124600000000 ]
  mass: 140.907650
- symbol: Pr # 62
  coordinates: [  0.1528080800000000,  0.9976754600000000,  0.8403875400000000 ]
  mass: 140.907650
- symbol: Pr # 63
  coordinates: [  0.1528080800000000,  0.5023245400000000,  0.3403875400000000 ]
  mass: 140.907650
- symbol: Pr # 64
  coordinates: [  0.8471919200000000,  0.0023245400000000,  0.1596124600000000 ]
  mass: 140.907650
- symbol: Pr # 65
  coordinates: [  0.4421842400000000,  0.3358981100000000,  0.8080838400000000 ]
  mass: 140.907650
- symbol: Pr # 66
  coordinates: [  0.5578157600000000,  0.8358981100000000,  0.6919161600000000 ]
  mass: 140.907650
- symbol: Pr # 67
  coordinates: [  0.5578157600000000,  0.6641018900000000,  0.1919161600000000 ]
  mass: 140.907650
- symbol: Pr # 68
  coordinates: [  0.4421842400000000,  0.1641018900000000,  0.3080838400000000 ]
  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

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.

license