c (14)¶

Date page updated: 2018-4-17
Space group type: P2_1/c (14) / -P 2ybc
Number of formula units (Z): 4
Phonon raw data: mp-559104-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-559104/
Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.
POSCAR.yaml¶

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [     7.1091693400000002,     0.0000000000000000,    -0.0142050800000000 ] # a
- [     0.0000000000000000,    19.5141130700000005,     0.0000000000000000 ] # b
- [    -6.5684840299999996,     0.0000000000000000,     9.5172614499999995 ] # c
points:
- symbol: Pr # 1
  coordinates: [  0.5252487100000000,  0.0829537900000000,  0.6648798400000000 ]
  mass: 140.907650
- symbol: Pr # 2
  coordinates: [  0.0726846000000000,  0.2934449100000000,  0.1762440500000000 ]
  mass: 140.907650
- symbol: Pr # 3
  coordinates: [  0.9997045300000000,  0.0807945000000000,  0.1574139100000000 ]
  mass: 140.907650
- symbol: Pr # 4
  coordinates: [  0.5349714500000000,  0.2992610600000000,  0.6622397799999999 ]
  mass: 140.907650
- symbol: Pr # 5
  coordinates: [  0.9997045300000000,  0.4192055000000000,  0.6574139100000000 ]
  mass: 140.907650
- symbol: Pr # 6
  coordinates: [  0.5349714500000000,  0.2007389400000000,  0.1622397800000000 ]
  mass: 140.907650
- symbol: Pr # 7
  coordinates: [  0.4650285500000000,  0.7992610600000000,  0.8377602200000001 ]
  mass: 140.907650
- symbol: Pr # 8
  coordinates: [  0.4650285500000000,  0.7007389400000000,  0.3377602200000000 ]
  mass: 140.907650
- symbol: Pr # 9
  coordinates: [  0.0002954700000000,  0.5807945000000000,  0.3425860900000000 ]
  mass: 140.907650
- symbol: Pr # 10
  coordinates: [  0.4747512900000000,  0.5829537900000000,  0.8351201600000000 ]
  mass: 140.907650
- symbol: Pr # 11
  coordinates: [  0.4747512900000000,  0.9170462100000000,  0.3351201600000000 ]
  mass: 140.907650
- symbol: Pr # 12
  coordinates: [  0.0726846000000000,  0.2065550900000000,  0.6762440500000000 ]
  mass: 140.907650
- symbol: Pr # 13
  coordinates: [  0.5252487100000000,  0.4170462100000000,  0.1648798400000000 ]
  mass: 140.907650
- symbol: Pr # 14
  coordinates: [  0.0002954700000000,  0.9192055000000000,  0.8425860900000000 ]
  mass: 140.907650
- symbol: Pr # 15
  coordinates: [  0.9273154000000000,  0.7065550900000001,  0.8237559500000000 ]
  mass: 140.907650
- symbol: Pr # 16
  coordinates: [  0.9273154000000000,  0.7934449099999999,  0.3237559500000000 ]
  mass: 140.907650
- symbol: B  # 17
  coordinates: [  0.9990986200000000,  0.8124105900000000,  0.0452367400000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.4822891600000000,  0.6765745000000000,  0.0453724700000000 ]
  mass: 10.811000
- symbol: B  # 19
  coordinates: [  0.0604609900000000,  0.0770410000000000,  0.8603248100000001 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.0009013800000000,  0.1875894100000000,  0.9547632600000000 ]
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- symbol: B  # 21
  coordinates: [  0.4701423400000000,  0.4044899000000000,  0.4442521600000000 ]
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- symbol: B  # 22
  coordinates: [  0.9104416700000000,  0.0209472200000000,  0.6037887700000000 ]
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- symbol: B  # 23
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  mass: 10.811000
- symbol: B  # 24
  coordinates: [  0.9387089400000000,  0.7965260400000000,  0.6188362400000000 ]
  mass: 10.811000
- symbol: B  # 25
  coordinates: [  0.0604609900000000,  0.4229590000000000,  0.3603248100000000 ]
  mass: 10.811000
- symbol: B  # 26
  coordinates: [  0.6024081100000001,  0.9762252400000000,  0.8986006100000000 ]
  mass: 10.811000
- symbol: B  # 27
  coordinates: [  0.5298576600000000,  0.9044899000000000,  0.0557478400000000 ]
  mass: 10.811000
- symbol: B  # 28
  coordinates: [  0.5592774300000000,  0.4287080400000000,  0.8665668800000000 ]
  mass: 10.811000
- symbol: B  # 29
  coordinates: [  0.9990986200000000,  0.6875894100000000,  0.5452367400000000 ]
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- symbol: B  # 30
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- symbol: B  # 31
  coordinates: [  0.4124521400000000,  0.7077294700000000,  0.6210669400000000 ]
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- symbol: B  # 32
  coordinates: [  0.4822891600000000,  0.8234255000000000,  0.5453724700000000 ]
  mass: 10.811000
- symbol: B  # 33
  coordinates: [  0.9395390100000000,  0.9229590000000000,  0.1396751900000000 ]
  mass: 10.811000
- symbol: B  # 34
  coordinates: [  0.5177108400000000,  0.3234255000000000,  0.9546275300000000 ]
  mass: 10.811000
- symbol: B  # 35
  coordinates: [  0.0398417100000000,  0.5945228900000000,  0.0543659400000000 ]
  mass: 10.811000
- symbol: B  # 36
  coordinates: [  0.5875478600000000,  0.2922705300000000,  0.3789330600000000 ]
  mass: 10.811000
- symbol: B  # 37
  coordinates: [  0.4407225700000000,  0.9287080400000000,  0.6334331200000000 ]
  mass: 10.811000
- symbol: B  # 38
  coordinates: [  0.9601582900000000,  0.0945228900000000,  0.4456340600000000 ]
  mass: 10.811000
- symbol: B  # 39
  coordinates: [  0.0612910600000000,  0.2965260400000000,  0.8811637600000000 ]
  mass: 10.811000
- symbol: B  # 40
  coordinates: [  0.4701423400000000,  0.0955101000000000,  0.9442521600000000 ]
  mass: 10.811000
- symbol: B  # 41
  coordinates: [  0.9601582900000000,  0.4054771100000000,  0.9456340600000001 ]
  mass: 10.811000
- symbol: B  # 42
  coordinates: [  0.9387089400000000,  0.7034739600000000,  0.1188362400000000 ]
  mass: 10.811000
- symbol: B  # 43
  coordinates: [  0.0612910600000000,  0.2034739600000000,  0.3811637600000000 ]
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- symbol: B  # 44
  coordinates: [  0.4124521400000000,  0.7922705300000000,  0.1210669400000000 ]
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- symbol: B  # 45
  coordinates: [  0.6024081100000001,  0.5237747600000000,  0.3986006100000000 ]
  mass: 10.811000
- symbol: B  # 46
  coordinates: [  0.3975918900000000,  0.0237747600000000,  0.1013993900000000 ]
  mass: 10.811000
- symbol: B  # 47
  coordinates: [  0.4407225700000000,  0.5712919600000000,  0.1334331200000000 ]
  mass: 10.811000
- symbol: B  # 48
  coordinates: [  0.0398417100000000,  0.9054771100000000,  0.5543659399999999 ]
  mass: 10.811000
- symbol: B  # 49
  coordinates: [  0.3975918900000000,  0.4762252400000000,  0.6013993900000000 ]
  mass: 10.811000
- symbol: B  # 50
  coordinates: [  0.5592774300000000,  0.0712919600000000,  0.3665668800000000 ]
  mass: 10.811000
- symbol: B  # 51
  coordinates: [  0.0009013800000000,  0.3124105900000000,  0.4547632600000000 ]
  mass: 10.811000
- symbol: B  # 52
  coordinates: [  0.5177108400000000,  0.1765745000000000,  0.4546275300000000 ]
  mass: 10.811000
- symbol: B  # 53
  coordinates: [  0.5298576600000000,  0.5955101000000000,  0.5557478400000000 ]
  mass: 10.811000
- symbol: B  # 54
  coordinates: [  0.0895583300000000,  0.9790527800000000,  0.3962112300000000 ]
  mass: 10.811000
- symbol: B  # 55
  coordinates: [  0.9395390100000000,  0.5770410000000000,  0.6396751899999999 ]
  mass: 10.811000
- symbol: B  # 56
  coordinates: [  0.0895583300000000,  0.5209472200000000,  0.8962112300000000 ]
  mass: 10.811000
- symbol: O  # 57
  coordinates: [  0.5521443200000000,  0.7293454800000000,  0.1395919700000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.0890728800000000,  0.6250419100000000,  0.6267670800000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.1522487000000000,  0.1774320600000000,  0.1041829900000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.5860686100000000,  0.6122933300000000,  0.0977546600000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.1884744200000000,  0.7646662300000000,  0.0799869200000000 ]
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- symbol: O  # 62
  coordinates: [  0.9581627100000000,  0.9284311700000000,  0.4139802500000000 ]
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- symbol: O  # 63
  coordinates: [  0.0630891200000000,  0.6881798800000000,  0.2571710600000000 ]
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- symbol: O  # 64
  coordinates: [  0.3240240600000000,  0.9823088400000000,  0.5281337500000000 ]
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- symbol: O  # 65
  coordinates: [  0.4522156000000000,  0.1842507200000000,  0.7358692999999999 ]
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- symbol: O  # 66
  coordinates: [  0.8940483100000000,  0.0392908900000000,  0.7246443200000000 ]
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- symbol: O  # 67
  coordinates: [  0.8392678500000000,  0.5260398500000000,  0.5263220100000000 ]
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  coordinates: [  0.3895473300000000,  0.4585367500000000,  0.7264922500000000 ]
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- symbol: O  # 69
  coordinates: [  0.0630891200000000,  0.8118201200000000,  0.7571710600000000 ]
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- symbol: O  # 70
  coordinates: [  0.4139313900000000,  0.3877066700000000,  0.9022453400000000 ]
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- symbol: O  # 71
  coordinates: [  0.9369108800000000,  0.3118201200000000,  0.7428289400000000 ]
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- symbol: O  # 72
  coordinates: [  0.5477843999999999,  0.8157492800000000,  0.2641307000000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.5398993000000000,  0.4276446100000000,  0.5858097600000000 ]
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- symbol: O  # 74
  coordinates: [  0.3885992600000000,  0.8404885600000001,  0.0174409000000000 ]
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- symbol: O  # 75
  coordinates: [  0.0067218600000000,  0.9514061200000000,  0.6396852100000000 ]
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- symbol: O  # 76
  coordinates: [  0.6759759400000001,  0.0176911600000000,  0.4718662500000000 ]
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  coordinates: [  0.0067218600000000,  0.5485938800000000,  0.1396852100000000 ]
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- symbol: O  # 78
  coordinates: [  0.1884744200000000,  0.7353337700000000,  0.5799869200000000 ]
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- symbol: O  # 79
  coordinates: [  0.1607321500000000,  0.4739601500000000,  0.4736779900000000 ]
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- symbol: O  # 80
  coordinates: [  0.5317231800000000,  0.4516011900000000,  0.3729986800000000 ]
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- symbol: O  # 81
  coordinates: [  0.4522156000000000,  0.3157492800000000,  0.2358693000000000 ]
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- symbol: O  # 82
  coordinates: [  0.1469278800000000,  0.2701299600000000,  0.4195854900000000 ]
  mass: 15.999400
- symbol: O  # 83
  coordinates: [  0.8477513000000000,  0.8225679400000000,  0.8958170100000000 ]
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  coordinates: [  0.7183825600000000,  0.1190333300000000,  0.3675184400000000 ]
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  coordinates: [  0.3895473300000000,  0.0414632500000000,  0.2264922500000000 ]
  mass: 15.999400
- symbol: O  # 86
  coordinates: [  0.6650126700000000,  0.3128236200000000,  0.0952534800000000 ]
  mass: 15.999400
- symbol: O  # 87
  coordinates: [  0.5317231800000000,  0.0483988100000000,  0.8729986800000000 ]
  mass: 15.999400
- symbol: O  # 88
  coordinates: [  0.6114007400000000,  0.1595114400000000,  0.9825591000000000 ]
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  coordinates: [  0.5521443200000000,  0.7706545200000000,  0.6395919700000000 ]
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  coordinates: [  0.1091951900000000,  0.1570843200000000,  0.4829208600000000 ]
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  coordinates: [  0.8115255800000000,  0.2353337700000000,  0.9200130800000000 ]
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  coordinates: [  0.8530721200000000,  0.7701299600000000,  0.0804145100000000 ]
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  coordinates: [  0.5860686100000000,  0.8877066700000000,  0.5977546600000000 ]
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  coordinates: [  0.2302436000000000,  0.3858260400000000,  0.3557391900000000 ]
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  coordinates: [  0.9109271200000000,  0.3749580900000000,  0.3732329200000000 ]
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  coordinates: [  0.8908048100000000,  0.6570843200000001,  0.0170791400000000 ]
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  coordinates: [  0.3349873300000000,  0.8128236200000000,  0.4047465200000000 ]
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  coordinates: [  0.8392678500000000,  0.9739601500000000,  0.0263220100000000 ]
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  coordinates: [  0.9109271200000000,  0.1250419100000000,  0.8732329200000000 ]
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  coordinates: [  0.8477513000000000,  0.6774320600000000,  0.3958170100000000 ]
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  coordinates: [  0.3349873300000000,  0.6871763800000000,  0.9047465200000000 ]
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  coordinates: [  0.2816174400000000,  0.6190333300000000,  0.1324815600000000 ]
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  coordinates: [  0.8940483100000000,  0.4607091100000000,  0.2246443200000000 ]
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  coordinates: [  0.7183825600000000,  0.3809666700000000,  0.8675184400000000 ]
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  coordinates: [  0.8115255800000000,  0.2646662300000000,  0.4200130800000000 ]
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  coordinates: [  0.1522487000000000,  0.3225679400000000,  0.6041829900000000 ]
  mass: 15.999400
poscar_order:
- 1
- 2
- 3
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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.