Materials id 24120 / CaAsH5O6 / Cc (9)

Phonon band structure

../../_images/mp-24120-band.png

Phonon DOS

../../_images/mp-24120-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-24120-tprops.png

POSCAR.yaml

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

lattice:
- [     6.5553589900000002,     0.0000000000000000,    -0.0266996400000000 ] # a
- [     0.0000000000000000,    15.0853410700000001,     0.0000000000000000 ] # b
- [    -3.0756306699999998,     0.0000000000000000,     5.0875611300000001 ] # c
points:
- symbol: H  # 1
  coordinates: [  0.6962382000000000,  0.3298495900000000,  0.8427724100000000 ]
  mass: 1.007940
- symbol: H  # 2
  coordinates: [  0.1962382000000000,  0.1701504100000000,  0.3427724100000000 ]
  mass: 1.007940
- symbol: H  # 3
  coordinates: [  0.2353044400000000,  0.4930314400000000,  0.9048843100000000 ]
  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.7353044399999999,  0.0069685600000000,  0.4048843100000000 ]
  mass: 1.007940
- symbol: H  # 5
  coordinates: [  0.2513596200000000,  0.4145586800000000,  0.7312468700000000 ]
  mass: 1.007940
- symbol: H  # 6
  coordinates: [  0.7513596200000000,  0.0854413200000000,  0.2312468700000000 ]
  mass: 1.007940
- symbol: H  # 7
  coordinates: [  0.2372424700000000,  0.0123033400000000,  0.4804547900000000 ]
  mass: 1.007940
- symbol: H  # 8
  coordinates: [  0.7372424700000000,  0.4876966600000000,  0.9804547900000000 ]
  mass: 1.007940
- symbol: H  # 9
  coordinates: [  0.9067379800000001,  0.4327156500000000,  0.6480722000000000 ]
  mass: 1.007940
- symbol: H  # 10
  coordinates: [  0.4067379800000000,  0.0672843500000000,  0.1480722000000000 ]
  mass: 1.007940
- symbol: H  # 11
  coordinates: [  0.1962382000000000,  0.8298495900000000,  0.8427724100000000 ]
  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.6962382000000000,  0.6701504100000000,  0.3427724100000000 ]
  mass: 1.007940
- symbol: H  # 13
  coordinates: [  0.7353044399999999,  0.9930314400000000,  0.9048843100000000 ]
  mass: 1.007940
- symbol: H  # 14
  coordinates: [  0.2353044400000000,  0.5069685600000000,  0.4048843100000000 ]
  mass: 1.007940
- symbol: H  # 15
  coordinates: [  0.7513596200000000,  0.9145586800000000,  0.7312468700000000 ]
  mass: 1.007940
- symbol: H  # 16
  coordinates: [  0.2513596200000000,  0.5854413200000000,  0.2312468700000000 ]
  mass: 1.007940
- symbol: H  # 17
  coordinates: [  0.7372424700000000,  0.5123033400000000,  0.4804547900000000 ]
  mass: 1.007940
- symbol: H  # 18
  coordinates: [  0.2372424700000000,  0.9876966600000000,  0.9804547900000000 ]
  mass: 1.007940
- symbol: H  # 19
  coordinates: [  0.4067379800000000,  0.9327156500000000,  0.6480722000000000 ]
  mass: 1.007940
- symbol: H  # 20
  coordinates: [  0.9067379800000001,  0.5672843500000000,  0.1480722000000000 ]
  mass: 1.007940
- symbol: O  # 21
  coordinates: [  0.7458905700000000,  0.4464898500000000,  0.4936110000000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7330945700000000,  0.0736663800000000,  0.3869243100000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2330945700000000,  0.4263336200000000,  0.8869243100000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2458905700000000,  0.0535101500000000,  0.9936110000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.7605491400000000,  0.3744174100000000,  0.0001263400000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2605491400000000,  0.1255825900000000,  0.5001263400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8961963100000000,  0.2764459700000000,  0.4354977800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3961963100000000,  0.2235540300000000,  0.9354977799999999 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2281283000000000,  0.3992233800000000,  0.4346893100000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7281283000000000,  0.1007766200000000,  0.9346893100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1241688000000000,  0.2485377600000000,  0.1545347900000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6241688000000000,  0.2514622400000000,  0.6545347900000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.2458905700000000,  0.9464898500000000,  0.4936110000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2330945700000000,  0.5736663800000000,  0.3869243100000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7330945700000000,  0.9263336200000000,  0.8869243100000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7458905700000000,  0.5535101500000000,  0.9936110000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.2605491400000000,  0.8744174100000000,  0.0001263400000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7605491400000000,  0.6255825900000000,  0.5001263400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3961963100000000,  0.7764459700000000,  0.4354977800000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8961963100000000,  0.7235540300000000,  0.9354977799999999 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.7281283000000000,  0.8992233800000000,  0.4346893100000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.2281283000000000,  0.6007766200000000,  0.9346893100000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.6241688000000000,  0.7485377600000001,  0.1545347900000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.1241688000000000,  0.7514622399999999,  0.6545347900000000 ]
  mass: 15.999400
- symbol: Ca # 45
  coordinates: [  0.4915088200000000,  0.3301268500000000,  0.2546290800000000 ]
  mass: 40.078000
- symbol: Ca # 46
  coordinates: [  0.9915088200000000,  0.1698731500000000,  0.7546290800000000 ]
  mass: 40.078000
- symbol: Ca # 47
  coordinates: [  0.9915088200000000,  0.8301268500000000,  0.2546290800000000 ]
  mass: 40.078000
- symbol: Ca # 48
  coordinates: [  0.4915088200000000,  0.6698731500000000,  0.7546290800000000 ]
  mass: 40.078000
- symbol: As # 49
  coordinates: [  0.0090807300000000,  0.3244580400000000,  0.2709568400000000 ]
  mass: 74.921600
- symbol: As # 50
  coordinates: [  0.5090807300000000,  0.1755419600000000,  0.7709568400000000 ]
  mass: 74.921600
- symbol: As # 51
  coordinates: [  0.5090807300000000,  0.8244580400000000,  0.2709568400000000 ]
  mass: 74.921600
- symbol: As # 52
  coordinates: [  0.0090807300000000,  0.6755419600000000,  0.7709568400000000 ]
  mass: 74.921600
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.

license