Materials id 559849 / Ca(GaO2)2 / Pna2_1 (33)

Phonon band structure

../../_images/mp-559849-band.png

Phonon DOS

../../_images/mp-559849-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-559849-tprops.png

POSCAR.yaml

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

lattice:
- [    10.3143481099999992,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     7.7063554600000002,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.1220205300000003 ] # c
points:
- symbol: Ca # 1
  coordinates: [  0.8852153400000000,  0.0033732500000000,  0.0792051200000000 ]
  mass: 40.078000
- symbol: Ca # 2
  coordinates: [  0.6803240500000000,  0.9932409400000000,  0.6273445000000000 ]
  mass: 40.078000
- symbol: Ca # 3
  coordinates: [  0.8196759500000000,  0.4932409400000000,  0.1273445000000000 ]
  mass: 40.078000
- symbol: Ca # 4
  coordinates: [  0.6147846600000000,  0.5033732500000000,  0.5792051200000000 ]
  mass: 40.078000
- symbol: Ca # 5
  coordinates: [  0.3196759500000000,  0.0067590600000000,  0.1273445000000000 ]
  mass: 40.078000
- symbol: Ca # 6
  coordinates: [  0.1147846600000000,  0.9966267500000000,  0.5792051200000000 ]
  mass: 40.078000
- symbol: Ca # 7
  coordinates: [  0.3852153400000000,  0.4966267500000000,  0.0792051200000000 ]
  mass: 40.078000
- symbol: Ca # 8
  coordinates: [  0.1803240500000000,  0.5067590600000000,  0.6273445000000000 ]
  mass: 40.078000
- symbol: Ga # 9
  coordinates: [  0.8836033800000000,  0.2830286000000000,  0.7517254600000000 ]
  mass: 69.723000
- symbol: Ga # 10
  coordinates: [  0.8485924700000000,  0.2387367800000000,  0.4245834900000000 ]
  mass: 69.723000
- symbol: Ga # 11
  coordinates: [  0.6288806100000000,  0.1909208200000000,  0.9232287300000001 ]
  mass: 69.723000
- symbol: Ga # 12
  coordinates: [  0.1514075300000000,  0.7612632200000000,  0.9245834900000000 ]
  mass: 69.723000
- symbol: Ga # 13
  coordinates: [  0.6163966200000000,  0.7830286000000000,  0.2517254600000000 ]
  mass: 69.723000
- symbol: Ga # 14
  coordinates: [  0.1288806100000000,  0.3090791800000000,  0.9232287300000001 ]
  mass: 69.723000
- symbol: Ga # 15
  coordinates: [  0.3836033800000000,  0.2169714000000000,  0.7517254600000000 ]
  mass: 69.723000
- symbol: Ga # 16
  coordinates: [  0.3711193900000000,  0.8090791800000000,  0.4232287300000000 ]
  mass: 69.723000
- symbol: Ga # 17
  coordinates: [  0.4057521900000000,  0.8152313900000000,  0.7503625500000000 ]
  mass: 69.723000
- symbol: Ga # 18
  coordinates: [  0.0942478100000000,  0.3152313900000000,  0.2503625500000000 ]
  mass: 69.723000
- symbol: Ga # 19
  coordinates: [  0.5942478100000000,  0.1847686100000000,  0.2503625500000000 ]
  mass: 69.723000
- symbol: Ga # 20
  coordinates: [  0.3485924700000000,  0.2612632200000000,  0.4245834900000000 ]
  mass: 69.723000
- symbol: Ga # 21
  coordinates: [  0.6514075300000000,  0.7387367800000000,  0.9245834900000000 ]
  mass: 69.723000
- symbol: Ga # 22
  coordinates: [  0.8711193900000000,  0.6909208200000000,  0.4232287300000000 ]
  mass: 69.723000
- symbol: Ga # 23
  coordinates: [  0.1163966200000000,  0.7169714000000000,  0.2517254600000000 ]
  mass: 69.723000
- symbol: Ga # 24
  coordinates: [  0.9057521900000000,  0.6847686100000000,  0.7503625500000000 ]
  mass: 69.723000
- symbol: O  # 25
  coordinates: [  0.3200233500000000,  0.8456830500000000,  0.9233828800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.9536668400000000,  0.1709139500000000,  0.2726200600000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9702645000000000,  0.4755962500000000,  0.6858526900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.7922225400000000,  0.7440863900000000,  0.6010469000000001 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0428143700000000,  0.7599614500000000,  0.4331426700000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8002763200000000,  0.4697108700000000,  0.3972425600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.4571856300000000,  0.2599614500000000,  0.9331426700000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4536668400000000,  0.3290860500000000,  0.2726200600000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.2077774600000000,  0.2559136100000000,  0.1010469000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.5463331600000000,  0.6709139500000000,  0.7726200600000001 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4702645000000000,  0.0244037500000000,  0.6858526900000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8200233500000000,  0.6543169500000000,  0.9233828800000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6997236800000000,  0.9697108700000000,  0.8972425600000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.5428143700000000,  0.7400385500000000,  0.4331426700000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.5913586900000000,  0.6308963700000000,  0.0947015800000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.2030224800000000,  0.2060999700000000,  0.7557607600000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.0297355000000000,  0.5244037499999999,  0.1858526900000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.7077774600000000,  0.2440863900000000,  0.1010469000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.0463331600000000,  0.8290860500000000,  0.7726200600000001 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.2922225400000000,  0.7559136100000000,  0.6010469000000001 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.2969775200000000,  0.7060999700000000,  0.2557607600000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.9571856300000000,  0.2400385500000000,  0.9331426700000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.3002763200000000,  0.0302891300000000,  0.3972425600000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.4086413100000000,  0.3691036300000000,  0.5947015800000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.7030224800000000,  0.2939000300000000,  0.7557607600000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.7969775200000000,  0.7939000300000000,  0.2557607600000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.5297355000000000,  0.9755962500000001,  0.1858526900000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.0913586900000000,  0.8691036300000000,  0.0947015800000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.1799766500000000,  0.3456830500000000,  0.4233828800000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.1997236800000000,  0.5302891300000000,  0.8972425600000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.9086413100000000,  0.1308963700000000,  0.5947015800000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.6799766500000000,  0.1543169500000000,  0.4233828800000000 ]
  mass: 15.999400
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

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