Materials id 510342 / Dy2Te4O11 / C2/c (15)

Phonon band structure

../../_images/mp-510342-band.png

Phonon DOS

../../_images/mp-510342-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-510342-tprops.png

POSCAR.yaml

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

lattice:
- [    12.2658402199999994,     0.0000000000000000,    -0.0976995700000000 ] # a
- [     0.0000000000000000,     5.0868941999999997,     0.0000000000000000 ] # b
- [    -4.3462461000000001,     0.0000000000000000,    15.3441385300000004 ] # c
points:
- symbol: Dy # 1
  coordinates: [  0.1189558800000000,  0.2524677300000000,  0.0367306300000000 ]
  mass: 162.500000
- symbol: Dy # 2
  coordinates: [  0.3810441200000000,  0.7524677300000000,  0.4632693700000000 ]
  mass: 162.500000
- symbol: Dy # 3
  coordinates: [  0.8810441200000000,  0.7475322700000000,  0.9632693700000000 ]
  mass: 162.500000
- symbol: Dy # 4
  coordinates: [  0.6189558800000000,  0.2475322700000000,  0.5367306300000000 ]
  mass: 162.500000
- symbol: Dy # 5
  coordinates: [  0.6189558800000000,  0.7524677300000000,  0.0367306300000000 ]
  mass: 162.500000
- symbol: Dy # 6
  coordinates: [  0.8810441200000000,  0.2524677300000000,  0.4632693700000000 ]
  mass: 162.500000
- symbol: Dy # 7
  coordinates: [  0.3810441200000000,  0.2475322700000000,  0.9632693700000000 ]
  mass: 162.500000
- symbol: Dy # 8
  coordinates: [  0.1189558800000000,  0.7475322700000000,  0.5367306300000000 ]
  mass: 162.500000
- symbol: Te # 9
  coordinates: [  0.6239427600000000,  0.7843107300000000,  0.3713469200000000 ]
  mass: 127.600000
- symbol: Te # 10
  coordinates: [  0.3760572400000000,  0.7843107300000000,  0.1286530800000000 ]
  mass: 127.600000
- symbol: Te # 11
  coordinates: [  0.3760572400000000,  0.2156892700000000,  0.6286530800000000 ]
  mass: 127.600000
- symbol: Te # 12
  coordinates: [  0.6239427600000000,  0.2156892700000000,  0.8713469200000000 ]
  mass: 127.600000
- symbol: Te # 13
  coordinates: [  0.1253312400000000,  0.7221553100000000,  0.2016404900000000 ]
  mass: 127.600000
- symbol: Te # 14
  coordinates: [  0.3746687600000000,  0.2221553100000000,  0.2983595100000000 ]
  mass: 127.600000
- symbol: Te # 15
  coordinates: [  0.8746687600000000,  0.2778446900000000,  0.7983595100000000 ]
  mass: 127.600000
- symbol: Te # 16
  coordinates: [  0.6253312400000000,  0.7778446900000000,  0.7016404900000000 ]
  mass: 127.600000
- symbol: Te # 17
  coordinates: [  0.1239427600000000,  0.2843107300000000,  0.3713469200000000 ]
  mass: 127.600000
- symbol: Te # 18
  coordinates: [  0.8760572400000000,  0.2843107300000000,  0.1286530800000000 ]
  mass: 127.600000
- symbol: Te # 19
  coordinates: [  0.8760572400000000,  0.7156892700000000,  0.6286530800000000 ]
  mass: 127.600000
- symbol: Te # 20
  coordinates: [  0.1239427600000000,  0.7156892700000000,  0.8713469200000000 ]
  mass: 127.600000
- symbol: Te # 21
  coordinates: [  0.6253312400000000,  0.2221553100000000,  0.2016404900000000 ]
  mass: 127.600000
- symbol: Te # 22
  coordinates: [  0.8746687600000000,  0.7221553100000000,  0.2983595100000000 ]
  mass: 127.600000
- symbol: Te # 23
  coordinates: [  0.3746687600000000,  0.7778446900000000,  0.7983595100000000 ]
  mass: 127.600000
- symbol: Te # 24
  coordinates: [  0.1253312400000000,  0.2778446900000000,  0.7016404900000000 ]
  mass: 127.600000
- symbol: O  # 25
  coordinates: [  0.2518986600000000,  0.0630062200000000,  0.3702098600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2481013400000000,  0.5630062200000000,  0.1297901400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.7481013399999999,  0.9369937800000000,  0.6297901400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.7518986600000001,  0.4369937800000000,  0.8702098600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.7082960000000000,  0.0454280500000000,  0.4468426200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2917040000000000,  0.0454280500000000,  0.0531573800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.2917040000000000,  0.9545719499999999,  0.5531573800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.7082960000000000,  0.9545719499999999,  0.9468426200000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5676288400000000,  0.6079604400000000,  0.4544928800000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4323711600000000,  0.6079604400000000,  0.0455071200000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4323711600000000,  0.3920395600000000,  0.5455071200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5676288400000000,  0.3920395600000000,  0.9544928800000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.4764334600000000,  0.0787154600000000,  0.4033618500000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.5235665400000000,  0.0787154600000000,  0.0966381500000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.5235665400000000,  0.9212845400000000,  0.5966381500000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.4764334600000000,  0.9212845400000000,  0.9033618500000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.3474188300000000,  0.5629940500000000,  0.3300486100000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.1525811700000000,  0.0629940500000000,  0.1699513900000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.6525811700000000,  0.4370059500000000,  0.6699513900000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.8474188300000000,  0.9370059500000000,  0.8300486100000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.5000000000000000,  0.3645289900000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.5000000000000000,  0.6354710099999999,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.7518986600000001,  0.5630062200000000,  0.3702098600000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.7481013399999999,  0.0630062200000000,  0.1297901400000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.2481013400000000,  0.4369937800000000,  0.6297901400000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.2518986600000000,  0.9369937800000000,  0.8702098600000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.2082960000000000,  0.5454280500000001,  0.4468426200000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.7917040000000000,  0.5454280500000001,  0.0531573800000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.7917040000000000,  0.4545719500000000,  0.5531573800000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.2082960000000000,  0.4545719500000000,  0.9468426200000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.0676288400000000,  0.1079604400000000,  0.4544928800000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.9323711600000000,  0.1079604400000000,  0.0455071200000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.9323711600000000,  0.8920395600000000,  0.5455071200000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.0676288400000000,  0.8920395600000000,  0.9544928800000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.9764334600000000,  0.5787154600000000,  0.4033618500000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.0235665400000000,  0.5787154600000000,  0.0966381500000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.0235665400000000,  0.4212845400000000,  0.5966381500000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.9764334600000000,  0.4212845400000000,  0.9033618500000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.8474188300000000,  0.0629940500000000,  0.3300486100000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.6525811700000000,  0.5629940500000000,  0.1699513900000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.1525811700000000,  0.9370059500000000,  0.6699513900000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.3474188300000000,  0.4370059500000000,  0.8300486100000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.0000000000000000,  0.8645289900000001,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.0000000000000000,  0.1354710100000000,  0.7500000000000000 ]
  mass: 15.999400
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
- 67
- 68

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