mp-8810-20180417.tar.lzma
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
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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.