Materials id 15739 / BaZn2(AsO4)2 / P2_1/c (14)

Phonon band structure

../../_images/mp-15739-band.png

Phonon DOS

../../_images/mp-15739-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-15739-tprops.png

POSCAR.yaml

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

lattice:
- [     8.8019485199999998,     0.0000000000000000,    -0.0148354200000000 ] # a
- [     0.0000000000000000,    10.0318354900000006,     0.0000000000000000 ] # b
- [    -0.2488768100000000,     0.0000000000000000,     9.4313989899999999 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.2611122300000000,  0.5781628200000000,  0.1819516100000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.7388877700000001,  0.0781628200000000,  0.3180483900000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.7388877700000001,  0.4218371800000000,  0.8180483900000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.2611122300000000,  0.9218371800000000,  0.6819516100000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.2196450800000000,  0.3608289000000000,  0.4958087100000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.7803549200000000,  0.8608289000000000,  0.0041912900000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.7803549200000000,  0.6391711000000000,  0.5041912900000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.2196450800000000,  0.1391711000000000,  0.9958087100000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.5617605500000000,  0.3043066600000000,  0.6081322400000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.4382394500000000,  0.8043066600000000,  0.8918677600000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.4382394500000000,  0.6956933400000000,  0.3918677600000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.5617605500000000,  0.1956933400000000,  0.1081322400000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.9212210300000000,  0.3025232000000000,  0.5600426500000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.0787789700000000,  0.8025232000000000,  0.9399573500000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.0787789700000000,  0.6974768000000000,  0.4399573500000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.9212210300000000,  0.1974768000000000,  0.0600426500000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.4472644600000000,  0.1305648400000000,  0.3789282900000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.5527355400000000,  0.6305648400000000,  0.1210717100000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.5527355400000000,  0.8694351600000000,  0.6210717100000001 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.4472644600000000,  0.3694351600000000,  0.8789282899999999 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.9862986900000000,  0.1018963500000000,  0.7965099100000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.0137013100000000,  0.6018963500000000,  0.7034900900000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.0137013100000000,  0.8981036500000000,  0.2034900900000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.9862986900000000,  0.3981036500000000,  0.2965099100000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5119299100000000,  0.0642533200000000,  0.8062396700000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.4880700900000000,  0.5642533199999999,  0.6937603300000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4880700900000000,  0.9357466800000001,  0.1937603300000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.5119299100000000,  0.4357466800000000,  0.3062396700000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0651852700000000,  0.3616021500000000,  0.8770391900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9348147300000000,  0.8616021500000000,  0.6229608100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.9348147300000000,  0.6383978500000000,  0.1229608100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.0651852700000000,  0.1383978500000000,  0.3770391900000000 ]
  mass: 15.999400
- symbol: Zn # 33
  coordinates: [  0.4214617100000000,  0.3148450500000000,  0.4422459500000000 ]
  mass: 65.409000
- symbol: Zn # 34
  coordinates: [  0.5785382900000000,  0.8148450500000000,  0.0577540500000000 ]
  mass: 65.409000
- symbol: Zn # 35
  coordinates: [  0.5785382900000000,  0.6851549500000000,  0.5577540500000000 ]
  mass: 65.409000
- symbol: Zn # 36
  coordinates: [  0.4214617100000000,  0.1851549500000000,  0.9422459500000000 ]
  mass: 65.409000
- symbol: Zn # 37
  coordinates: [  0.9305735500000000,  0.0766634100000000,  0.2176497600000000 ]
  mass: 65.409000
- symbol: Zn # 38
  coordinates: [  0.0694264500000000,  0.5766634100000000,  0.2823502400000000 ]
  mass: 65.409000
- symbol: Zn # 39
  coordinates: [  0.0694264500000000,  0.9233365900000000,  0.7823502400000000 ]
  mass: 65.409000
- symbol: Zn # 40
  coordinates: [  0.9305735500000000,  0.4233365900000000,  0.7176497600000000 ]
  mass: 65.409000
- symbol: As # 41
  coordinates: [  0.4390735000000000,  0.5855970600000000,  0.2566819200000000 ]
  mass: 74.921600
- symbol: As # 42
  coordinates: [  0.5609265000000000,  0.0855970600000000,  0.2433180800000000 ]
  mass: 74.921600
- symbol: As # 43
  coordinates: [  0.5609265000000000,  0.4144029400000000,  0.7433180800000000 ]
  mass: 74.921600
- symbol: As # 44
  coordinates: [  0.4390735000000000,  0.9144029400000000,  0.7566819200000000 ]
  mass: 74.921600
- symbol: As # 45
  coordinates: [  0.9466612000000000,  0.7996470900000000,  0.0680629800000000 ]
  mass: 74.921600
- symbol: As # 46
  coordinates: [  0.0533388000000000,  0.2996470900000000,  0.4319370200000000 ]
  mass: 74.921600
- symbol: As # 47
  coordinates: [  0.0533388000000000,  0.2003529100000000,  0.9319370200000000 ]
  mass: 74.921600
- symbol: As # 48
  coordinates: [  0.9466612000000000,  0.7003529100000000,  0.5680629800000000 ]
  mass: 74.921600
- symbol: Ba # 49
  coordinates: [  0.7480973300000000,  0.0845350600000000,  0.6086192100000000 ]
  mass: 137.327000
- symbol: Ba # 50
  coordinates: [  0.2519026700000000,  0.5845350600000000,  0.8913807900000000 ]
  mass: 137.327000
- symbol: Ba # 51
  coordinates: [  0.2519026700000000,  0.9154649400000000,  0.3913807900000000 ]
  mass: 137.327000
- symbol: Ba # 52
  coordinates: [  0.7480973300000000,  0.4154649400000000,  0.1086192100000000 ]
  mass: 137.327000
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

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.

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