Materials id 8810 / SrZn2(PO4)2 / P2_1/c (14)

Phonon band structure

../../_images/mp-8810-band.png

Phonon DOS

../../_images/mp-8810-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-8810-tprops.png

POSCAR.yaml

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

lattice:
- [     8.3239825700000001,     0.0000000000000000,    -0.0153486400000000 ] # a
- [     0.0000000000000000,     9.5183213299999991,     0.0000000000000000 ] # b
- [    -0.3472805800000000,     0.0000000000000000,     9.0050852700000004 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.5499781600000000,  0.1271411700000000,  0.1196628400000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.4500218400000000,  0.6271411700000000,  0.3803371600000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.4500218400000000,  0.8728588300000000,  0.8803371600000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.5499781600000000,  0.3728588300000000,  0.6196628400000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.7970761000000000,  0.3600896000000000,  0.0053962200000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.2029239000000000,  0.8600896000000000,  0.4946037800000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.2029239000000000,  0.6399104000000000,  0.9946037800000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.7970761000000000,  0.1399104000000000,  0.5053962200000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.9299519900000000,  0.3581835700000000,  0.6220624800000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.0700480100000000,  0.8581835700000000,  0.8779375200000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.0700480100000000,  0.6418164300000000,  0.3779375200000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.9299519900000000,  0.1418164300000000,  0.1220624800000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.4339235200000000,  0.1955280400000000,  0.3720993000000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.5660764800000000,  0.6955280400000000,  0.1279007000000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.5660764800000000,  0.8044719600000000,  0.6279007000000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.4339235200000000,  0.3044719600000000,  0.8720993000000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.4831227300000000,  0.0536485100000000,  0.6901890600000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.5168772700000001,  0.5536485100000000,  0.8098109400000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.5168772700000001,  0.9463514900000000,  0.3098109400000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.4831227300000000,  0.4463514900000000,  0.1901890600000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.0238127400000000,  0.3884729300000000,  0.1973741100000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.9761872600000000,  0.8884729300000000,  0.3026258900000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9761872600000000,  0.6115270700000000,  0.8026258900000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.0238127400000000,  0.1115270700000000,  0.6973741100000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.0815593900000000,  0.2079414600000000,  0.4462922100000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.9184406100000000,  0.7079414600000000,  0.0537077900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9184406100000000,  0.7920585400000000,  0.5537077900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0815593900000000,  0.2920585400000000,  0.9462922100000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2699565400000000,  0.0629818700000000,  0.1768778800000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7300434600000000,  0.5629818700000000,  0.3231221200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7300434600000000,  0.9370181300000000,  0.8231221200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2699565400000000,  0.4370181300000000,  0.6768778800000000 ]
  mass: 15.999400
- symbol: P  # 33
  coordinates: [  0.4409848100000000,  0.4160354900000000,  0.7482402300000000 ]
  mass: 30.973762
- symbol: P  # 34
  coordinates: [  0.5590151900000000,  0.9160354900000000,  0.7517597700000000 ]
  mass: 30.973762
- symbol: P  # 35
  coordinates: [  0.5590151900000000,  0.5839645100000000,  0.2517597700000000 ]
  mass: 30.973762
- symbol: P  # 36
  coordinates: [  0.4409848100000000,  0.0839645100000000,  0.2482402300000000 ]
  mass: 30.973762
- symbol: P  # 37
  coordinates: [  0.9546402800000000,  0.2052011400000000,  0.5680492100000000 ]
  mass: 30.973762
- symbol: P  # 38
  coordinates: [  0.0453597200000000,  0.7052011400000000,  0.9319507900000000 ]
  mass: 30.973762
- symbol: P  # 39
  coordinates: [  0.0453597200000000,  0.7947988600000000,  0.4319507900000000 ]
  mass: 30.973762
- symbol: P  # 40
  coordinates: [  0.9546402800000000,  0.2947988600000000,  0.0680492100000000 ]
  mass: 30.973762
- symbol: Zn # 41
  coordinates: [  0.5797476700000000,  0.1804423300000000,  0.5493328600000000 ]
  mass: 65.409000
- symbol: Zn # 42
  coordinates: [  0.4202523300000000,  0.6804423300000000,  0.9506671400000000 ]
  mass: 65.409000
- symbol: Zn # 43
  coordinates: [  0.4202523300000000,  0.8195576700000000,  0.4506671400000000 ]
  mass: 65.409000
- symbol: Zn # 44
  coordinates: [  0.5797476700000000,  0.3195576700000000,  0.0493328600000000 ]
  mass: 65.409000
- symbol: Zn # 45
  coordinates: [  0.9265608300000000,  0.9269031200000000,  0.7120746200000000 ]
  mass: 65.409000
- symbol: Zn # 46
  coordinates: [  0.0734391700000000,  0.4269031200000000,  0.7879253800000000 ]
  mass: 65.409000
- symbol: Zn # 47
  coordinates: [  0.0734391700000000,  0.0730968800000000,  0.2879253800000000 ]
  mass: 65.409000
- symbol: Zn # 48
  coordinates: [  0.9265608300000000,  0.5730968800000000,  0.2120746200000000 ]
  mass: 65.409000
- symbol: Sr # 49
  coordinates: [  0.2544188300000000,  0.4183248200000000,  0.3894447500000000 ]
  mass: 87.620000
- symbol: Sr # 50
  coordinates: [  0.7455811700000000,  0.9183248200000000,  0.1105552500000000 ]
  mass: 87.620000
- symbol: Sr # 51
  coordinates: [  0.7455811700000000,  0.5816751800000000,  0.6105552500000000 ]
  mass: 87.620000
- symbol: Sr # 52
  coordinates: [  0.2544188300000000,  0.0816751800000000,  0.8894447500000000 ]
  mass: 87.620000
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