Materials id 570622 / NaGa3Se5 / P2_12_12_1 (19)

Phonon band structure

../../_images/mp-570622-band.png

Phonon DOS

../../_images/mp-570622-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-570622-tprops.png

POSCAR.yaml

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

lattice:
- [     9.7097966400000004,     0.0000000000000000,     0.0000001500000000 ] # a
- [     0.0000000000000000,    13.5938604299999994,     0.0000000000000000 ] # b
- [     0.0000006400000000,     0.0000000000000000,    26.9047792500000007 ] # c
points:
- symbol: Na # 1
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  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.4963299300000000,  0.6333318600000000,  0.6281248699999999 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.2495401100000000,  0.5065249300000000,  0.3113064700000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.7460701500000000,  0.4973871500000000,  0.4401769600000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.9897445200000000,  0.8817505800000000,  0.8779381600000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.7504598900000000,  0.0065249300000000,  0.1886935300000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.7539298900000000,  0.5026128000000000,  0.9401769300000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.0036703600000000,  0.3666680900000000,  0.1281249000000000 ]
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- symbol: Na # 9
  coordinates: [  0.7495403300000000,  0.9934750500000000,  0.6886935400000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.5102554100000000,  0.1182494300000000,  0.3779381800000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.9963296400000000,  0.8666680900000000,  0.3718751000000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.2504596700000000,  0.4934750500000000,  0.8113064600000000 ]
  mass: 22.989769
- symbol: Na # 13
  coordinates: [  0.2539298500000000,  0.9973871500000000,  0.0598230400000000 ]
  mass: 22.989769
- symbol: Na # 14
  coordinates: [  0.0102554800000000,  0.3817505800000000,  0.6220618400000000 ]
  mass: 22.989769
- symbol: Na # 15
  coordinates: [  0.4897445900000000,  0.6182494300000000,  0.1220618200000000 ]
  mass: 22.989769
- symbol: Na # 16
  coordinates: [  0.5036700700000000,  0.1333318600000000,  0.8718751300000001 ]
  mass: 22.989769
- symbol: Ga # 17
  coordinates: [  0.1704740300000000,  0.8200435000000000,  0.6516488800000000 ]
  mass: 69.723000
- symbol: Ga # 18
  coordinates: [  0.6857706800000000,  0.8529028500000000,  0.4450462200000000 ]
  mass: 69.723000
- symbol: Ga # 19
  coordinates: [  0.3653766500000000,  0.7223167900000000,  0.0072031000000000 ]
  mass: 69.723000
- symbol: Ga # 20
  coordinates: [  0.8471445600000000,  0.4713351400000000,  0.7330057100000000 ]
  mass: 69.723000
- symbol: Ga # 21
  coordinates: [  0.4353555100000000,  0.6448969600000000,  0.4480497000000000 ]
  mass: 69.723000
- symbol: Ga # 22
  coordinates: [  0.8653766200000000,  0.7776832400000000,  0.9927969000000000 ]
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- symbol: Ga # 23
  coordinates: [  0.6105456500000001,  0.0275923900000000,  0.5456489300000000 ]
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- symbol: Ga # 24
  coordinates: [  0.0646444300000000,  0.3551030300000000,  0.9480497200000000 ]
  mass: 69.723000
- symbol: Ga # 25
  coordinates: [  0.8543170700000000,  0.7563480100000000,  0.2241398800000000 ]
  mass: 69.723000
- symbol: Ga # 26
  coordinates: [  0.8651635400000000,  0.6605904200000000,  0.6451597100000001 ]
  mass: 69.723000
- symbol: Ga # 27
  coordinates: [  0.4168874300000000,  0.4493655500000000,  0.5346914400000000 ]
  mass: 69.723000
- symbol: Ga # 28
  coordinates: [  0.0831125400000000,  0.5506344700000000,  0.0346914400000000 ]
  mass: 69.723000
- symbol: Ga # 29
  coordinates: [  0.3142293200000000,  0.3529028500000000,  0.0549537800000000 ]
  mass: 69.723000
- symbol: Ga # 30
  coordinates: [  0.6346233500000000,  0.2223167900000000,  0.4927969000000000 ]
  mass: 69.723000
- symbol: Ga # 31
  coordinates: [  0.9168874600000000,  0.0506344700000000,  0.4653085600000000 ]
  mass: 69.723000
- symbol: Ga # 32
  coordinates: [  0.1456829300000000,  0.2563480100000000,  0.2758601200000000 ]
  mass: 69.723000
- symbol: Ga # 33
  coordinates: [  0.8142291800000000,  0.1470971700000000,  0.9450462300000000 ]
  mass: 69.723000
- symbol: Ga # 34
  coordinates: [  0.6528554200000000,  0.5286648800000000,  0.2330057000000000 ]
  mass: 69.723000
- symbol: Ga # 35
  coordinates: [  0.0065265600000000,  0.7330710700000000,  0.7671495000000000 ]
  mass: 69.723000
- symbol: Ga # 36
  coordinates: [  0.1528554400000000,  0.9713351400000000,  0.7669942900000000 ]
  mass: 69.723000
- symbol: Ga # 37
  coordinates: [  0.1857708200000000,  0.6470971700000000,  0.5549537700000000 ]
  mass: 69.723000
- symbol: Ga # 38
  coordinates: [  0.6348365800000000,  0.3394095200000000,  0.1451597300000000 ]
  mass: 69.723000
- symbol: Ga # 39
  coordinates: [  0.9212184900000000,  0.2844286000000000,  0.3896401400000000 ]
  mass: 69.723000
- symbol: Ga # 40
  coordinates: [  0.4934735900000000,  0.2669288300000000,  0.2671495400000000 ]
  mass: 69.723000
- symbol: Ga # 41
  coordinates: [  0.1105456500000000,  0.4724076100000000,  0.4543510800000000 ]
  mass: 69.723000
- symbol: Ga # 42
  coordinates: [  0.5831125700000001,  0.9493655500000000,  0.9653085600000000 ]
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- symbol: Ga # 43
  coordinates: [  0.0787815100000000,  0.7844286000000000,  0.1103598600000000 ]
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- symbol: Ga # 44
  coordinates: [  0.6432650600000001,  0.6927764199999999,  0.7473093100000000 ]
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- symbol: Ga # 45
  coordinates: [  0.8567349600000000,  0.3072237500000000,  0.2473092600000000 ]
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- symbol: Ga # 46
  coordinates: [  0.9934734400000000,  0.2330710700000000,  0.7328505000000000 ]
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- symbol: Ga # 47
  coordinates: [  0.6456829900000000,  0.2436520000000000,  0.7241398700000000 ]
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- symbol: Ga # 48
  coordinates: [  0.5646444900000001,  0.1448969600000000,  0.0519503000000000 ]
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- symbol: Ga # 49
  coordinates: [  0.4212182600000000,  0.2155714200000000,  0.6103598600000000 ]
  mass: 69.723000
- symbol: Ga # 50
  coordinates: [  0.3295260000000000,  0.1799564800000000,  0.1516488900000000 ]
  mass: 69.723000
- symbol: Ga # 51
  coordinates: [  0.3651634200000000,  0.8394095200000000,  0.3548402700000000 ]
  mass: 69.723000
- symbol: Ga # 52
  coordinates: [  0.3543170100000000,  0.7436520000000000,  0.7758601300000000 ]
  mass: 69.723000
- symbol: Ga # 53
  coordinates: [  0.8894543499999999,  0.9724076100000000,  0.0456489200000000 ]
  mass: 69.723000
- symbol: Ga # 54
  coordinates: [  0.6704740000000000,  0.6799564800000000,  0.3483511100000000 ]
  mass: 69.723000
- symbol: Ga # 55
  coordinates: [  0.5787817400000000,  0.7155714200000000,  0.8896401400000000 ]
  mass: 69.723000
- symbol: Ga # 56
  coordinates: [  0.1348364600000000,  0.1605904200000000,  0.8548402899999999 ]
  mass: 69.723000
- symbol: Ga # 57
  coordinates: [  0.1346233800000000,  0.2776832400000000,  0.5072031000000000 ]
  mass: 69.723000
- symbol: Ga # 58
  coordinates: [  0.1432650400000000,  0.8072237500000000,  0.2526907400000000 ]
  mass: 69.723000
- symbol: Ga # 59
  coordinates: [  0.5065264100000000,  0.7669288300000000,  0.2328504600000000 ]
  mass: 69.723000
- symbol: Ga # 60
  coordinates: [  0.8295259699999999,  0.3200435000000000,  0.8483511200000000 ]
  mass: 69.723000
- symbol: Ga # 61
  coordinates: [  0.3894543500000000,  0.5275923900000000,  0.9543510700000000 ]
  mass: 69.723000
- symbol: Ga # 62
  coordinates: [  0.9353555700000000,  0.8551030300000000,  0.5519502800000000 ]
  mass: 69.723000
- symbol: Ga # 63
  coordinates: [  0.3567349400000000,  0.1927764200000000,  0.7526906900000000 ]
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- symbol: Ga # 64
  coordinates: [  0.3471445800000000,  0.0286648800000000,  0.2669943000000000 ]
  mass: 69.723000
- symbol: Se # 65
  coordinates: [  0.2366130000000000,  0.0006178400000000,  0.8491375300000000 ]
  mass: 78.960000
- symbol: Se # 66
  coordinates: [  0.8225805400000000,  0.6183868300000001,  0.2824733100000000 ]
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- symbol: Se # 67
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  coordinates: [  0.9579890400000000,  0.4027703000000000,  0.5151099600000000 ]
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- symbol: Se # 72
  coordinates: [  0.3201821000000000,  0.7929027300000000,  0.0865415900000000 ]
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  coordinates: [  0.6965997000000000,  0.7777497300000000,  0.6712037300000000 ]
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- symbol: Se # 75
  coordinates: [  0.6817507200000000,  0.8680347200000000,  0.0375487600000000 ]
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  coordinates: [  0.7608185200000001,  0.9978363500000000,  0.4018745700000000 ]
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- symbol: Se # 80
  coordinates: [  0.2633869300000000,  0.9993821200000000,  0.3491375200000000 ]
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- symbol: Se # 81
  coordinates: [  0.5682235400000000,  0.8123782500000000,  0.8115582600000000 ]
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- symbol: Se # 82
  coordinates: [  0.5027197300000000,  0.5605927900000000,  0.3737294200000000 ]
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- symbol: Se # 83
  coordinates: [  0.4579890300000000,  0.0972297200000000,  0.4848900500000000 ]
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- symbol: Se # 84
  coordinates: [  0.0420109600000000,  0.9027703000000000,  0.9848900400000000 ]
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- symbol: Se # 85
  coordinates: [  0.5796435599999999,  0.3257497700000000,  0.5660077000000000 ]
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- symbol: Se # 86
  coordinates: [  0.0869541500000000,  0.6660012800000000,  0.6879581299999999 ]
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- symbol: Se # 87
  coordinates: [  0.4317764600000000,  0.3123782500000000,  0.6884417400000000 ]
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  coordinates: [  0.6725994000000000,  0.7917361400000000,  0.1684363000000000 ]
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  coordinates: [  0.0627158100000000,  0.4011523400000000,  0.2346080600000000 ]
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  coordinates: [  0.3225805500000000,  0.8816131699999999,  0.7175266900000000 ]
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  coordinates: [  0.9343557500000000,  0.6748493500000000,  0.5577193600000000 ]
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  coordinates: [  0.7633870000000000,  0.5006178400000000,  0.6508624700000000 ]
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  coordinates: [  0.5869540000000000,  0.8339986400000000,  0.3120418400000000 ]
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poscar_order:
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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.

license