Materials id 13960 / Sr3Er2(BO3)4 / Pna2_1 (33)

Phonon band structure

../../_images/mp-13960-band.png

Phonon DOS

../../_images/mp-13960-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-13960-tprops.png

POSCAR.yaml

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

lattice:
- [     7.2410179699999997,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     8.5892415199999999,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    16.1123268300000007 ] # c
points:
- symbol: B  # 1
  coordinates: [  0.4854084200000000,  0.8739300500000000,  0.0563482600000000 ]
  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.5145915800000000,  0.1260699500000000,  0.5563482600000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.0145915800000000,  0.3739300500000000,  0.5563482600000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.9854084200000000,  0.6260699500000000,  0.0563482600000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.7869219000000000,  0.8471340400000000,  0.5592030800000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.2130781000000000,  0.1528659600000000,  0.0592030800000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.7130781000000000,  0.3471340400000000,  0.0592030800000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.2869219000000000,  0.6528659600000000,  0.5592030800000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.8489851200000000,  0.9331806000000000,  0.2725528900000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.1510148800000000,  0.0668194000000000,  0.7725528900000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.6510148800000000,  0.4331806000000000,  0.7725528900000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.3489851200000000,  0.5668194000000000,  0.2725528900000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.8248441200000000,  0.9588793100000000,  0.8630150000000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.1751558800000000,  0.0411206900000000,  0.3630150000000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.6751558800000000,  0.4588793100000000,  0.3630150000000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.3248441200000000,  0.5411206900000000,  0.8630150000000000 ]
  mass: 10.811000
- symbol: O  # 17
  coordinates: [  0.8824102800000000,  0.7622290500000000,  0.0521403300000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1175897200000000,  0.2377709500000000,  0.5521403300000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6175897200000000,  0.2622290500000000,  0.5521403300000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3824102800000000,  0.7377709500000000,  0.0521403300000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.5565696300000000,  0.9252392500000000,  0.1311923100000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.4434303700000000,  0.0747607500000000,  0.6311923100000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9434303700000000,  0.4252392500000000,  0.6311923100000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.0565696300000000,  0.5747607500000000,  0.1311923100000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5356277000000000,  0.9581549900000000,  0.9858352200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.4643723000000000,  0.0418450100000000,  0.4858352200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9643723000000000,  0.4581549900000000,  0.4858352200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0356277000000000,  0.5418450100000000,  0.9858352200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.7205050000000000,  0.7671598300000000,  0.6266299000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2794950000000000,  0.2328401700000000,  0.1266299000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7794950000000000,  0.2671598300000000,  0.1266299000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2205050000000000,  0.7328401700000000,  0.6266299000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.7696772500000000,  0.7703272500000000,  0.4831556400000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2303227500000000,  0.2296727500000000,  0.9831556400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7303227500000000,  0.2703272500000000,  0.9831556400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2696772500000000,  0.7296727500000000,  0.4831556400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.1272726100000000,  0.0123174200000000,  0.0658957500000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8727273900000000,  0.9876825800000000,  0.5658957500000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3727273900000000,  0.5123174200000000,  0.5658957500000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6272726100000000,  0.4876825800000000,  0.0658957500000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.7086932400000000,  0.9669911700000000,  0.3281597400000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.2913067600000000,  0.0330088300000000,  0.8281597400000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.7913067600000000,  0.4669911700000000,  0.8281597400000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.2086932400000000,  0.5330088300000000,  0.3281597400000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.9467867000000000,  0.7957576000000000,  0.2813969700000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.0532133000000000,  0.2042424000000000,  0.7813969700000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.5532133000000000,  0.2957576000000000,  0.7813969700000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.4467867000000000,  0.7042424000000000,  0.2813969700000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.1131980800000000,  0.9756094400000000,  0.7048090900000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.8868019200000000,  0.0243905600000000,  0.2048090900000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.3868019200000000,  0.4756094400000000,  0.2048090900000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.6131980800000000,  0.5243905600000000,  0.7048090900000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.3190439000000000,  0.9812873100000000,  0.3173425100000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.6809561000000000,  0.0187126900000000,  0.8173425100000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.1809561000000000,  0.4812873100000000,  0.8173425100000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.8190439000000000,  0.5187126900000000,  0.3173425100000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.8829342900000000,  0.8077597700000000,  0.8511974000000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.1170657100000000,  0.1922402300000000,  0.3511974000000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.6170657100000000,  0.3077597700000000,  0.3511974000000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.3829342900000000,  0.6922402300000000,  0.8511974000000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.0863164600000000,  0.9523140800000000,  0.4235370400000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.9136835400000000,  0.0476859200000000,  0.9235370400000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.4136835400000000,  0.4523140800000000,  0.9235370400000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.5863164600000000,  0.5476859200000000,  0.4235370400000000 ]
  mass: 15.999400
- symbol: Sr # 65
  coordinates: [  0.1687563700000000,  0.8498630000000000,  0.9364434200000000 ]
  mass: 87.620000
- symbol: Sr # 66
  coordinates: [  0.8312436300000000,  0.1501370000000000,  0.4364434200000000 ]
  mass: 87.620000
- symbol: Sr # 67
  coordinates: [  0.3312436300000000,  0.3498630000000000,  0.4364434200000000 ]
  mass: 87.620000
- symbol: Sr # 68
  coordinates: [  0.6687563700000000,  0.6501370000000000,  0.9364434200000000 ]
  mass: 87.620000
- symbol: Sr # 69
  coordinates: [  0.4637486400000000,  0.8395519900000000,  0.7309808900000000 ]
  mass: 87.620000
- symbol: Sr # 70
  coordinates: [  0.5362513600000000,  0.1604480100000000,  0.2309808900000000 ]
  mass: 87.620000
- symbol: Sr # 71
  coordinates: [  0.0362513600000000,  0.3395519900000000,  0.2309808900000000 ]
  mass: 87.620000
- symbol: Sr # 72
  coordinates: [  0.9637486400000000,  0.6604480100000000,  0.7309808900000000 ]
  mass: 87.620000
- symbol: Sr # 73
  coordinates: [  0.2009890200000000,  0.8463444200000000,  0.1872149600000000 ]
  mass: 87.620000
- symbol: Sr # 74
  coordinates: [  0.7990109800000000,  0.1536555800000000,  0.6872149600000000 ]
  mass: 87.620000
- symbol: Sr # 75
  coordinates: [  0.2990109800000000,  0.3463444200000000,  0.6872149600000000 ]
  mass: 87.620000
- symbol: Sr # 76
  coordinates: [  0.7009890200000000,  0.6536555800000000,  0.1872149600000000 ]
  mass: 87.620000
- symbol: Er # 77
  coordinates: [  0.5041798700000000,  0.8211696400000000,  0.3978796500000000 ]
  mass: 167.259000
- symbol: Er # 78
  coordinates: [  0.4958201300000000,  0.1788303600000000,  0.8978796500000000 ]
  mass: 167.259000
- symbol: Er # 79
  coordinates: [  0.9958201300000000,  0.3211696400000000,  0.8978796500000000 ]
  mass: 167.259000
- symbol: Er # 80
  coordinates: [  0.0041798700000000,  0.6788303600000000,  0.3978796500000000 ]
  mass: 167.259000
- symbol: Er # 81
  coordinates: [  0.1826705000000000,  0.9712021100000000,  0.5627699100000000 ]
  mass: 167.259000
- symbol: Er # 82
  coordinates: [  0.8173295000000000,  0.0287978900000000,  0.0627699100000000 ]
  mass: 167.259000
- symbol: Er # 83
  coordinates: [  0.3173295000000000,  0.4712021100000000,  0.0627699100000000 ]
  mass: 167.259000
- symbol: Er # 84
  coordinates: [  0.6826705000000000,  0.5287978900000000,  0.5627699100000000 ]
  mass: 167.259000
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.

license