Materials id 15519 / NdZn(BO2)5 / P2_1/c (14)

Phonon band structure

../../_images/mp-15519-band.png

Phonon DOS

../../_images/mp-15519-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-15519-tprops.png

POSCAR.yaml

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

lattice:
- [     8.6689900600000005,     0.0000000000000000,     0.0292314000000000 ] # a
- [     0.0000000000000000,     7.6117331999999998,     0.0000000000000000 ] # b
- [    -8.1860435599999999,     0.0000000000000000,     9.4074755200000002 ] # c
points:
- symbol: B  # 1
  coordinates: [  0.3475400000000000,  0.4209199100000000,  0.2630175100000000 ]
  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.4837893000000000,  0.8124628100000000,  0.9148024000000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.5162107000000000,  0.3124628100000000,  0.5851976000000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.5162107000000000,  0.1875371900000000,  0.0851976000000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.4837893000000000,  0.6875371900000000,  0.4148024000000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.1539337900000000,  0.0981145800000000,  0.5005712000000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.8460662100000000,  0.5981145800000000,  0.9994288000000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.8460662100000000,  0.9018854200000000,  0.4994288000000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.1539337900000000,  0.4018854200000000,  0.0005712000000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.6524600000000000,  0.9209199100000000,  0.2369824900000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.6524600000000000,  0.5790800900000000,  0.7369824900000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.3475400000000000,  0.0790800900000000,  0.7630175100000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.9087523500000000,  0.6731988300000000,  0.3912987000000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.0912476500000000,  0.1731988300000000,  0.1087013000000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.0912476500000000,  0.3268011700000000,  0.6087013000000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.9087523500000000,  0.8268011700000000,  0.8912987000000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.7271656300000000,  0.4676629900000000,  0.4468274300000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.2728343700000000,  0.9676629900000000,  0.0531725700000000 ]
  mass: 10.811000
- symbol: B  # 19
  coordinates: [  0.2728343700000000,  0.5323370100000000,  0.5531725700000000 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.7271656300000000,  0.0323370100000000,  0.9468274300000000 ]
  mass: 10.811000
- symbol: O  # 21
  coordinates: [  0.7968185200000000,  0.7867328500000000,  0.2643030100000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5697619100000000,  0.3495176900000000,  0.0688585600000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.4302380900000000,  0.8495176900000000,  0.4311414400000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.4302380900000000,  0.6504823100000000,  0.9311414400000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5697619100000000,  0.1504823100000000,  0.5688585600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8835335600000001,  0.5456728800000000,  0.1174938600000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1164664400000000,  0.0456728800000000,  0.3825061400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1164664400000000,  0.4543271200000000,  0.8825061400000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2031814800000000,  0.2867328500000000,  0.2356969900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8835335600000001,  0.9543271200000000,  0.6174938600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7968185200000000,  0.7132671500000000,  0.7643030100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2031814800000000,  0.2132671500000000,  0.7356969900000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.3156110600000000,  0.4644374700000000,  0.1329388000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6843889399999999,  0.9644374700000000,  0.3670612000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6843889399999999,  0.5355625300000000,  0.8670612000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.3156110600000000,  0.0355625300000000,  0.6329388000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3197506400000000,  0.5863455900000000,  0.3091642900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6802493600000000,  0.0863455900000000,  0.1908357100000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6802493600000000,  0.4136544100000000,  0.6908357100000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3197506400000000,  0.9136544100000000,  0.8091642900000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.5528727000000000,  0.3486534700000000,  0.3697331100000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.4471273000000000,  0.8486534700000000,  0.1302668900000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.4471273000000000,  0.6513465300000000,  0.6302668900000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.5528727000000000,  0.1513465300000000,  0.8697331100000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7683499499999999,  0.5246988800000000,  0.3528886200000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.2316500500000000,  0.0246988800000000,  0.1471113800000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.2316500500000000,  0.4753011200000000,  0.6471113800000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.7683499499999999,  0.9753011200000000,  0.8528886200000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.0890087300000000,  0.6057113300000000,  0.4154117800000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.9109912700000000,  0.1057113300000000,  0.0845882200000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.9109912700000000,  0.3942886700000000,  0.5845882200000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.6788688100000000,  0.8722968600000000,  0.9908820200000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.9736807600000000,  0.7743719600000000,  0.5140158800000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.0263192400000000,  0.2743719600000000,  0.9859841200000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.0263192400000000,  0.2256280400000000,  0.4859841200000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.9736807600000000,  0.7256280400000000,  0.0140158800000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.6788688100000000,  0.6277031400000000,  0.4908820200000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.3211311900000000,  0.1277031400000000,  0.0091179800000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.3211311900000000,  0.3722968600000000,  0.5091179800000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.0890087300000000,  0.8942886700000000,  0.9154117800000000 ]
  mass: 15.999400
- symbol: Zn # 61
  coordinates: [  0.5155511000000000,  0.5879451000000000,  0.1241152800000000 ]
  mass: 65.409000
- symbol: Zn # 62
  coordinates: [  0.4844489000000000,  0.0879451000000000,  0.3758847200000000 ]
  mass: 65.409000
- symbol: Zn # 63
  coordinates: [  0.4844489000000000,  0.4120549000000000,  0.8758847199999999 ]
  mass: 65.409000
- symbol: Zn # 64
  coordinates: [  0.5155511000000000,  0.9120549000000000,  0.6241152800000001 ]
  mass: 65.409000
- symbol: Nd # 65
  coordinates: [  0.0542918600000000,  0.8162853100000000,  0.2357867100000000 ]
  mass: 144.242000
- symbol: Nd # 66
  coordinates: [  0.9457081400000000,  0.3162853100000000,  0.2642132900000000 ]
  mass: 144.242000
- symbol: Nd # 67
  coordinates: [  0.9457081400000000,  0.1837146900000000,  0.7642132900000000 ]
  mass: 144.242000
- symbol: Nd # 68
  coordinates: [  0.0542918600000000,  0.6837146900000000,  0.7357867100000000 ]
  mass: 144.242000
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