Materials id 568525 / Sr2SnSe5 / P2_12_12 (18)

Phonon band structure

../../_images/mp-568525-band.png

Phonon DOS

../../_images/mp-568525-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-568525-tprops.png

POSCAR.yaml

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

lattice:
- [    12.0405268900000006,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    16.3758909499999987,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     8.5384726200000003 ] # c
points:
- symbol: Sr # 1
  coordinates: [  0.2527267800000000,  0.4303574200000000,  0.2412695000000000 ]
  mass: 87.620000
- symbol: Sr # 2
  coordinates: [  0.6163791900000000,  0.8218317000000001,  0.2565398400000000 ]
  mass: 87.620000
- symbol: Sr # 3
  coordinates: [  0.3813341300000000,  0.1789132900000000,  0.7593885900000000 ]
  mass: 87.620000
- symbol: Sr # 4
  coordinates: [  0.1163791900000000,  0.6781682999999999,  0.7434601600000000 ]
  mass: 87.620000
- symbol: Sr # 5
  coordinates: [  0.1186658700000000,  0.6789132900000000,  0.2406114100000000 ]
  mass: 87.620000
- symbol: Sr # 6
  coordinates: [  0.6186658700000000,  0.8210867100000000,  0.7593885900000000 ]
  mass: 87.620000
- symbol: Sr # 7
  coordinates: [  0.8836208100000000,  0.3218317000000000,  0.7434601600000000 ]
  mass: 87.620000
- symbol: Sr # 8
  coordinates: [  0.7482784800000000,  0.5699199500000000,  0.7375718000000000 ]
  mass: 87.620000
- symbol: Sr # 9
  coordinates: [  0.7527267800000000,  0.0696425800000000,  0.7587305000000000 ]
  mass: 87.620000
- symbol: Sr # 10
  coordinates: [  0.7472732200000000,  0.5696425800000000,  0.2412695000000000 ]
  mass: 87.620000
- symbol: Sr # 11
  coordinates: [  0.2472732200000000,  0.9303574200000000,  0.7587305000000000 ]
  mass: 87.620000
- symbol: Sr # 12
  coordinates: [  0.7517215200000000,  0.0699199500000000,  0.2624282000000000 ]
  mass: 87.620000
- symbol: Sr # 13
  coordinates: [  0.2517215200000000,  0.4300800500000000,  0.7375718000000000 ]
  mass: 87.620000
- symbol: Sr # 14
  coordinates: [  0.3836208100000000,  0.1781683000000000,  0.2565398400000000 ]
  mass: 87.620000
- symbol: Sr # 15
  coordinates: [  0.2482784800000000,  0.9300800500000000,  0.2624282000000000 ]
  mass: 87.620000
- symbol: Sr # 16
  coordinates: [  0.8813341300000000,  0.3210867100000000,  0.2406114100000000 ]
  mass: 87.620000
- symbol: Sn # 17
  coordinates: [  0.0888828100000000,  0.1723236600000000,  0.0166490600000000 ]
  mass: 118.710000
- symbol: Sn # 18
  coordinates: [  0.4111171900000000,  0.6723236600000000,  0.9833509400000000 ]
  mass: 118.710000
- symbol: Sn # 19
  coordinates: [  0.0527948000000000,  0.1060475000000000,  0.4967301700000000 ]
  mass: 118.710000
- symbol: Sn # 20
  coordinates: [  0.5527948000000000,  0.3939525000000000,  0.5032698300000000 ]
  mass: 118.710000
- symbol: Sn # 21
  coordinates: [  0.5888828100000000,  0.3276763400000000,  0.9833509400000000 ]
  mass: 118.710000
- symbol: Sn # 22
  coordinates: [  0.9472052000000000,  0.8939525000000000,  0.4967301700000000 ]
  mass: 118.710000
- symbol: Sn # 23
  coordinates: [  0.4472052000000000,  0.6060475000000000,  0.5032698300000000 ]
  mass: 118.710000
- symbol: Sn # 24
  coordinates: [  0.9111171900000000,  0.8276763400000000,  0.0166490600000000 ]
  mass: 118.710000
- symbol: Se # 25
  coordinates: [  0.8734135400000000,  0.7613046500000000,  0.2869620100000000 ]
  mass: 78.960000
- symbol: Se # 26
  coordinates: [  0.9382027600000000,  0.6100707600000000,  0.9843291400000000 ]
  mass: 78.960000
- symbol: Se # 27
  coordinates: [  0.5617972400000000,  0.1100707600000000,  0.0156708600000000 ]
  mass: 78.960000
- symbol: Se # 28
  coordinates: [  0.7398014000000001,  0.9276487900000000,  0.5145781699999999 ]
  mass: 78.960000
- symbol: Se # 29
  coordinates: [  0.3657279800000000,  0.3177987100000000,  0.4944059800000000 ]
  mass: 78.960000
- symbol: Se # 30
  coordinates: [  0.2482410200000000,  0.0698685400000000,  0.0137315700000000 ]
  mass: 78.960000
- symbol: Se # 31
  coordinates: [  0.2517589800000000,  0.5698685400000000,  0.9862684300000000 ]
  mass: 78.960000
- symbol: Se # 32
  coordinates: [  0.1265864600000000,  0.2386953500000000,  0.2869620100000000 ]
  mass: 78.960000
- symbol: Se # 33
  coordinates: [  0.6298969700000000,  0.2494153300000000,  0.2342794100000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.7601985999999999,  0.4276487900000000,  0.4854218300000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.6592520500000000 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.0574262500000000,  0.3888801700000000,  0.4850671100000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.1629079600000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.0617972400000000,  0.3899292400000000,  0.9843291400000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.6235502900000000,  0.6748725700000000,  0.9938361100000001 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.8370920400000000 ]
  mass: 78.960000
- symbol: Se # 41
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.2730073300000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.1235502900000000,  0.8251274300000000,  0.0061638900000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.4425737500000000,  0.8888801700000000,  0.5149328900000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.3764497100000000,  0.3251274300000000,  0.9938361100000001 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.6342720200000000,  0.6822012900000000,  0.4944059800000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.7275723800000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.5574262500000000,  0.1111198300000000,  0.5149328900000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.8657279800000000,  0.1822012900000000,  0.5055940200000000 ]
  mass: 78.960000
- symbol: Se # 49
  coordinates: [  0.1342720200000000,  0.8177987100000000,  0.5055940200000000 ]
  mass: 78.960000
- symbol: Se # 50
  coordinates: [  0.2398014000000000,  0.5723512100000000,  0.4854218300000000 ]
  mass: 78.960000
- symbol: Se # 51
  coordinates: [  0.9425737500000000,  0.6111198300000000,  0.4850671100000000 ]
  mass: 78.960000
- symbol: Se # 52
  coordinates: [  0.4382027600000000,  0.8899292400000000,  0.0156708600000000 ]
  mass: 78.960000
- symbol: Se # 53
  coordinates: [  0.7517589800000000,  0.9301314600000000,  0.0137315700000000 ]
  mass: 78.960000
- symbol: Se # 54
  coordinates: [  0.8764497100000000,  0.1748725700000000,  0.0061638900000000 ]
  mass: 78.960000
- symbol: Se # 55
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.3407479500000000 ]
  mass: 78.960000
- symbol: Se # 56
  coordinates: [  0.1298969700000000,  0.2505846700000000,  0.7657205900000000 ]
  mass: 78.960000
- symbol: Se # 57
  coordinates: [  0.2601986000000000,  0.0723512100000000,  0.5145781699999999 ]
  mass: 78.960000
- symbol: Se # 58
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7269926700000000 ]
  mass: 78.960000
- symbol: Se # 59
  coordinates: [  0.3734135400000000,  0.7386953500000000,  0.7130379900000000 ]
  mass: 78.960000
- symbol: Se # 60
  coordinates: [  0.8701030300000000,  0.7494153300000000,  0.7657205900000000 ]
  mass: 78.960000
- symbol: Se # 61
  coordinates: [  0.6265864600000000,  0.2613046500000000,  0.7130379900000000 ]
  mass: 78.960000
- symbol: Se # 62
  coordinates: [  0.7482410200000000,  0.4301314600000000,  0.9862684300000000 ]
  mass: 78.960000
- symbol: Se # 63
  coordinates: [  0.3701030300000000,  0.7505846700000000,  0.2342794100000000 ]
  mass: 78.960000
- symbol: Se # 64
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2724276200000000 ]
  mass: 78.960000
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

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