Materials id 557130 / Zn2TeCl2O3 / Pccn (56)

Phonon band structure

../../_images/mp-557130-band.png

Phonon DOS

../../_images/mp-557130-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-557130-tprops.png

POSCAR.yaml

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

lattice:
- [    10.4524336000000009,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    15.4363850599999992,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.5745847800000004 ] # c
points:
- symbol: Zn # 1
  coordinates: [  0.2391228000000000,  0.4735722500000000,  0.8954245500000000 ]
  mass: 65.409000
- symbol: Zn # 2
  coordinates: [  0.0029607900000000,  0.3892244800000000,  0.6593065200000000 ]
  mass: 65.409000
- symbol: Zn # 3
  coordinates: [  0.7608772000000000,  0.9735722500000000,  0.6045754500000000 ]
  mass: 65.409000
- symbol: Zn # 4
  coordinates: [  0.2608772000000000,  0.0264277500000000,  0.8954245500000000 ]
  mass: 65.409000
- symbol: Zn # 5
  coordinates: [  0.9970392100000000,  0.8892244800000000,  0.8406934800000000 ]
  mass: 65.409000
- symbol: Zn # 6
  coordinates: [  0.9970392100000000,  0.6107755200000000,  0.3406934800000000 ]
  mass: 65.409000
- symbol: Zn # 7
  coordinates: [  0.7391228000000000,  0.9735722500000000,  0.1045754500000000 ]
  mass: 65.409000
- symbol: Zn # 8
  coordinates: [  0.4970392100000000,  0.1107755200000000,  0.6593065200000000 ]
  mass: 65.409000
- symbol: Zn # 9
  coordinates: [  0.2608772000000000,  0.4735722500000000,  0.3954245500000000 ]
  mass: 65.409000
- symbol: Zn # 10
  coordinates: [  0.5029607900000000,  0.6107755200000000,  0.8406934800000000 ]
  mass: 65.409000
- symbol: Zn # 11
  coordinates: [  0.4970392100000000,  0.3892244800000000,  0.1593065200000000 ]
  mass: 65.409000
- symbol: Zn # 12
  coordinates: [  0.7608772000000000,  0.5264277500000000,  0.1045754500000000 ]
  mass: 65.409000
- symbol: Zn # 13
  coordinates: [  0.2391228000000000,  0.0264277500000000,  0.3954245500000000 ]
  mass: 65.409000
- symbol: Zn # 14
  coordinates: [  0.7391228000000000,  0.5264277500000000,  0.6045754500000000 ]
  mass: 65.409000
- symbol: Zn # 15
  coordinates: [  0.5029607900000000,  0.8892244800000000,  0.3406934800000000 ]
  mass: 65.409000
- symbol: Zn # 16
  coordinates: [  0.0029607900000000,  0.1107755200000000,  0.1593065200000000 ]
  mass: 65.409000
- symbol: Te # 17
  coordinates: [  0.9742112400000000,  0.9005689300000000,  0.2983033500000000 ]
  mass: 127.600000
- symbol: Te # 18
  coordinates: [  0.5257887600000000,  0.9005689300000000,  0.7983033500000000 ]
  mass: 127.600000
- symbol: Te # 19
  coordinates: [  0.4742112400000000,  0.4005689300000000,  0.7016966500000000 ]
  mass: 127.600000
- symbol: Te # 20
  coordinates: [  0.0257887600000000,  0.4005689300000000,  0.2016966500000000 ]
  mass: 127.600000
- symbol: Te # 21
  coordinates: [  0.0257887600000000,  0.0994310700000000,  0.7016966500000000 ]
  mass: 127.600000
- symbol: Te # 22
  coordinates: [  0.5257887600000000,  0.5994310700000000,  0.2983033500000000 ]
  mass: 127.600000
- symbol: Te # 23
  coordinates: [  0.4742112400000000,  0.0994310700000000,  0.2016966500000000 ]
  mass: 127.600000
- symbol: Te # 24
  coordinates: [  0.9742112400000000,  0.5994310700000000,  0.7983033500000000 ]
  mass: 127.600000
- symbol: Cl # 25
  coordinates: [  0.0760919000000000,  0.2144725000000000,  0.3355604100000000 ]
  mass: 35.453000
- symbol: Cl # 26
  coordinates: [  0.2063804400000000,  0.6215044600000000,  0.4213136000000000 ]
  mass: 35.453000
- symbol: Cl # 27
  coordinates: [  0.9239081000000000,  0.7144725000000000,  0.1644395900000000 ]
  mass: 35.453000
- symbol: Cl # 28
  coordinates: [  0.2936195600000000,  0.8784955400000000,  0.4213136000000000 ]
  mass: 35.453000
- symbol: Cl # 29
  coordinates: [  0.4239081000000000,  0.2144725000000000,  0.8355604100000000 ]
  mass: 35.453000
- symbol: Cl # 30
  coordinates: [  0.5760919000000000,  0.7144725000000000,  0.6644395900000000 ]
  mass: 35.453000
- symbol: Cl # 31
  coordinates: [  0.4239081000000000,  0.2855275000000000,  0.3355604100000000 ]
  mass: 35.453000
- symbol: Cl # 32
  coordinates: [  0.7936195600000000,  0.1215044600000000,  0.0786864000000000 ]
  mass: 35.453000
- symbol: Cl # 33
  coordinates: [  0.9239081000000000,  0.7855275000000000,  0.6644395900000000 ]
  mass: 35.453000
- symbol: Cl # 34
  coordinates: [  0.5760919000000000,  0.7855275000000000,  0.1644395900000000 ]
  mass: 35.453000
- symbol: Cl # 35
  coordinates: [  0.7936195600000000,  0.3784955400000000,  0.5786864000000000 ]
  mass: 35.453000
- symbol: Cl # 36
  coordinates: [  0.7063804400000000,  0.3784955400000000,  0.0786864000000000 ]
  mass: 35.453000
- symbol: Cl # 37
  coordinates: [  0.0760919000000000,  0.2855275000000000,  0.8355604100000000 ]
  mass: 35.453000
- symbol: Cl # 38
  coordinates: [  0.2936195600000000,  0.6215044600000000,  0.9213136000000000 ]
  mass: 35.453000
- symbol: Cl # 39
  coordinates: [  0.2063804400000000,  0.8784955400000000,  0.9213136000000000 ]
  mass: 35.453000
- symbol: Cl # 40
  coordinates: [  0.7063804400000000,  0.1215044600000000,  0.5786864000000000 ]
  mass: 35.453000
- symbol: O  # 41
  coordinates: [  0.5571374100000001,  0.9878487000000000,  0.1897485500000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.4153517100000000,  0.4163682700000000,  0.9363131099999999 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.3086832700000000,  0.0596365300000000,  0.1410929100000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.4428625900000000,  0.4878487000000000,  0.3102514500000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.6913167300000000,  0.9403634700000000,  0.8589070900000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8086832700000000,  0.5596365300000000,  0.8589070900000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.5846482900000000,  0.9163682700000000,  0.5636868900000001 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.0571374100000000,  0.4878487000000000,  0.8102514500000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.1913167300000000,  0.4403634700000000,  0.1410929100000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.8086832700000000,  0.9403634700000000,  0.3589070900000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.9153517100000000,  0.9163682700000000,  0.0636868900000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.0846482900000000,  0.0836317300000000,  0.9363131099999999 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.5571374100000001,  0.5121513000000000,  0.6897485500000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.6913167300000000,  0.5596365300000000,  0.3589070900000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.5846482900000000,  0.5836317300000000,  0.0636868900000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.0571374100000000,  0.0121513000000000,  0.3102514500000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.3086832700000000,  0.4403634700000000,  0.6410929100000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.1913167300000000,  0.0596365300000000,  0.6410929100000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.4428625900000000,  0.0121513000000000,  0.8102514500000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.9428625899999999,  0.9878487000000000,  0.6897485500000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.9428625899999999,  0.5121513000000000,  0.1897485500000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.0846482900000000,  0.4163682700000000,  0.4363131100000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.9153517100000000,  0.5836317300000000,  0.5636868900000001 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.4153517100000000,  0.0836317300000000,  0.4363131100000000 ]
  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

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