Materials id 4598 / Sr4PtO6 / bdt

Phonon band structure

../../_images/mp-4598-band.png

Phonon DOS

../../_images/mp-4598-dos.png

Thermal properties at constant volume

../../_images/mp-4598-tprops.png

POSCAR.yaml

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

lattice:
- [     9.6963126299999995,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.8481563200000002,     8.3972530699999997,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.8602414300000003 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.9731223200000000,  0.8144098600000000,  0.6000304700000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.8412875399999999,  0.0268776800000000,  0.6000304700000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.1855901400000000,  0.1587124600000000,  0.6000304700000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.3602110100000000,  0.5079542000000000,  0.5666362000000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.1477431900000000,  0.6397889900000000,  0.5666362000000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.4920458000000000,  0.8522568100000000,  0.5666362000000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.0268776800000000,  0.1855901400000000,  0.3999695300000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.1587124600000000,  0.9731223200000000,  0.3999695300000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.8144098600000000,  0.8412875399999999,  0.3999695300000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.6397889900000000,  0.4920458000000000,  0.4333638000000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.5079542000000000,  0.1477431900000000,  0.4333638000000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.8522568100000000,  0.3602110100000000,  0.4333638000000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.6397889900000000,  0.1477431900000000,  0.9333638000000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.5079542000000000,  0.3602110100000000,  0.9333638000000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.8522568100000000,  0.4920458000000000,  0.9333638000000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.0268776800000000,  0.8412875399999999,  0.8999695300000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.8144098600000000,  0.9731223200000000,  0.8999695300000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1587124600000000,  0.1855901400000000,  0.8999695300000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6935443400000000,  0.5189234700000001,  0.7333028600000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.8253791300000000,  0.3064556600000000,  0.7333028600000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.4810765300000000,  0.1746208700000000,  0.7333028600000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.3064556600000000,  0.8253791300000000,  0.7666971400000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1746208700000000,  0.4810765300000000,  0.7666971400000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.5189234700000001,  0.6935443400000000,  0.7666971400000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.3064556600000000,  0.4810765300000000,  0.2666971400000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1746208700000000,  0.6935443400000000,  0.2666971400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5189234700000001,  0.8253791300000000,  0.2666971400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6935443400000000,  0.1746208700000000,  0.2333028600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.4810765300000000,  0.3064556600000000,  0.2333028600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8253791300000000,  0.5189234700000001,  0.2333028600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.3602110100000000,  0.8522568100000000,  0.0666362000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4920458000000000,  0.6397889900000000,  0.0666362000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1477431900000000,  0.5079542000000000,  0.0666362000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.9731223200000000,  0.1587124600000000,  0.1000304700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8412875399999999,  0.8144098600000000,  0.1000304700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1855901400000000,  0.0268776800000000,  0.1000304700000000 ]
  mass: 15.999400
- symbol: Sr # 37
  coordinates: [  0.3333333300000000,  0.2990896900000000,  0.4166666700000000 ]
  mass: 87.620000
- symbol: Sr # 38
  coordinates: [  0.9657563600000000,  0.6666666700000000,  0.4166666700000000 ]
  mass: 87.620000
- symbol: Sr # 39
  coordinates: [  0.7009103100000000,  0.0342436400000000,  0.4166666700000000 ]
  mass: 87.620000
- symbol: Sr # 40
  coordinates: [  0.6666666700000000,  0.7009103100000000,  0.5833333300000000 ]
  mass: 87.620000
- symbol: Sr # 41
  coordinates: [  0.0342436400000000,  0.3333333300000000,  0.5833333300000000 ]
  mass: 87.620000
- symbol: Sr # 42
  coordinates: [  0.2990896900000000,  0.9657563600000000,  0.5833333300000000 ]
  mass: 87.620000
- symbol: Sr # 43
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 87.620000
- symbol: Sr # 44
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 87.620000
- symbol: Sr # 45
  coordinates: [  0.0000000000000000,  0.6324230199999999,  0.7500000000000000 ]
  mass: 87.620000
- symbol: Sr # 46
  coordinates: [  0.6324230199999999,  0.0000000000000000,  0.7500000000000000 ]
  mass: 87.620000
- symbol: Sr # 47
  coordinates: [  0.3675769800000000,  0.3675769800000000,  0.7500000000000000 ]
  mass: 87.620000
- symbol: Sr # 48
  coordinates: [  0.3333333300000000,  0.0342436400000000,  0.9166666700000000 ]
  mass: 87.620000
- symbol: Sr # 49
  coordinates: [  0.7009103100000000,  0.6666666700000000,  0.9166666700000000 ]
  mass: 87.620000
- symbol: Sr # 50
  coordinates: [  0.9657563600000000,  0.2990896900000000,  0.9166666700000000 ]
  mass: 87.620000
- symbol: Sr # 51
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0833333300000000 ]
  mass: 87.620000
- symbol: Sr # 52
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5833333300000000 ]
  mass: 87.620000
- symbol: Sr # 53
  coordinates: [  0.6666666700000000,  0.9657563600000000,  0.0833333300000000 ]
  mass: 87.620000
- symbol: Sr # 54
  coordinates: [  0.2990896900000000,  0.3333333300000000,  0.0833333300000000 ]
  mass: 87.620000
- symbol: Sr # 55
  coordinates: [  0.0342436400000000,  0.7009103100000000,  0.0833333300000000 ]
  mass: 87.620000
- symbol: Sr # 56
  coordinates: [  0.0000000000000000,  0.3675769800000000,  0.2500000000000000 ]
  mass: 87.620000
- symbol: Sr # 57
  coordinates: [  0.3675769800000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 87.620000
- symbol: Sr # 58
  coordinates: [  0.6324230199999999,  0.6324230199999999,  0.2500000000000000 ]
  mass: 87.620000
- symbol: Sr # 59
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4166666700000000 ]
  mass: 87.620000
- symbol: Sr # 60
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9166666700000000 ]
  mass: 87.620000
- symbol: Pt # 61
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 195.084000
- symbol: Pt # 62
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 195.084000
- symbol: Pt # 63
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 195.084000
- symbol: Pt # 64
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 195.084000
- symbol: Pt # 65
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 195.084000
- symbol: Pt # 66
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 195.084000
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
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66

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