Materials id 557824 / Rb2(ReS2)3 / C2/c (15)

Phonon band structure

../../_images/mp-557824-band.png

Phonon DOS

../../_images/mp-557824-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-557824-tprops.png

POSCAR.yaml

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

lattice:
- [    16.8832033899999985,     0.0000000000000000,    -0.0008704800000000 ] # a
- [     0.0000000000000000,     9.7861277900000001,     0.0000000000000000 ] # b
- [    -0.2830318100000000,     0.0000000000000000,    11.9581365999999996 ] # c
points:
- symbol: Rb # 1
  coordinates: [  0.5000000000000000,  0.8780298300000000,  0.2500000000000000 ]
  mass: 85.467800
- symbol: Rb # 2
  coordinates: [  0.3860745100000000,  0.7525325100000000,  0.4809545600000000 ]
  mass: 85.467800
- symbol: Rb # 3
  coordinates: [  0.5000000000000000,  0.2837509000000000,  0.2500000000000000 ]
  mass: 85.467800
- symbol: Rb # 4
  coordinates: [  0.6139254900000000,  0.2474674900000000,  0.5190454400000000 ]
  mass: 85.467800
- symbol: Rb # 5
  coordinates: [  0.5000000000000000,  0.7162491000000000,  0.7500000000000000 ]
  mass: 85.467800
- symbol: Rb # 6
  coordinates: [  0.3860745100000000,  0.2474674900000000,  0.9809545600000000 ]
  mass: 85.467800
- symbol: Rb # 7
  coordinates: [  0.5000000000000000,  0.1219701700000000,  0.7500000000000000 ]
  mass: 85.467800
- symbol: Rb # 8
  coordinates: [  0.6139254900000000,  0.7525325100000000,  0.0190454400000000 ]
  mass: 85.467800
- symbol: Rb # 9
  coordinates: [  0.0000000000000000,  0.3780298300000000,  0.2500000000000000 ]
  mass: 85.467800
- symbol: Rb # 10
  coordinates: [  0.8860745100000000,  0.2525325100000000,  0.4809545600000000 ]
  mass: 85.467800
- symbol: Rb # 11
  coordinates: [  0.0000000000000000,  0.7837509000000000,  0.2500000000000000 ]
  mass: 85.467800
- symbol: Rb # 12
  coordinates: [  0.1139254900000000,  0.7474674900000000,  0.5190454400000000 ]
  mass: 85.467800
- symbol: Rb # 13
  coordinates: [  0.0000000000000000,  0.2162491000000000,  0.7500000000000000 ]
  mass: 85.467800
- symbol: Rb # 14
  coordinates: [  0.8860745100000000,  0.7474674900000000,  0.9809545600000000 ]
  mass: 85.467800
- symbol: Rb # 15
  coordinates: [  0.0000000000000000,  0.6219701700000000,  0.7500000000000000 ]
  mass: 85.467800
- symbol: Rb # 16
  coordinates: [  0.1139254900000000,  0.2525325100000000,  0.0190454400000000 ]
  mass: 85.467800
- symbol: Re # 17
  coordinates: [  0.1566927200000000,  0.8471027900000000,  0.9778124400000000 ]
  mass: 186.207000
- symbol: Re # 18
  coordinates: [  0.2912166200000000,  0.1705580200000000,  0.3723836900000000 ]
  mass: 186.207000
- symbol: Re # 19
  coordinates: [  0.7087833800000000,  0.1705580200000000,  0.1276163100000000 ]
  mass: 186.207000
- symbol: Re # 20
  coordinates: [  0.2912166200000000,  0.8294419800000000,  0.8723836900000000 ]
  mass: 186.207000
- symbol: Re # 21
  coordinates: [  0.8433072800000000,  0.1528972100000000,  0.0221875600000000 ]
  mass: 186.207000
- symbol: Re # 22
  coordinates: [  0.7089567100000000,  0.8921737900000000,  0.4127661900000000 ]
  mass: 186.207000
- symbol: Re # 23
  coordinates: [  0.7089567100000000,  0.1078262100000000,  0.9127661900000000 ]
  mass: 186.207000
- symbol: Re # 24
  coordinates: [  0.2910432900000000,  0.8921737900000000,  0.0872338100000000 ]
  mass: 186.207000
- symbol: Re # 25
  coordinates: [  0.8433072800000000,  0.8471027900000000,  0.5221875600000000 ]
  mass: 186.207000
- symbol: Re # 26
  coordinates: [  0.1566927200000000,  0.1528972100000000,  0.4778124400000000 ]
  mass: 186.207000
- symbol: Re # 27
  coordinates: [  0.7087833800000000,  0.8294419800000000,  0.6276163100000000 ]
  mass: 186.207000
- symbol: Re # 28
  coordinates: [  0.2910432900000000,  0.1078262100000000,  0.5872338100000000 ]
  mass: 186.207000
- symbol: Re # 29
  coordinates: [  0.6566927200000000,  0.3471027900000000,  0.9778124400000000 ]
  mass: 186.207000
- symbol: Re # 30
  coordinates: [  0.7912166200000000,  0.6705580200000000,  0.3723836900000000 ]
  mass: 186.207000
- symbol: Re # 31
  coordinates: [  0.2087833800000000,  0.6705580200000000,  0.1276163100000000 ]
  mass: 186.207000
- symbol: Re # 32
  coordinates: [  0.7912166200000000,  0.3294419800000000,  0.8723836900000000 ]
  mass: 186.207000
- symbol: Re # 33
  coordinates: [  0.3433072800000000,  0.6528972100000000,  0.0221875600000000 ]
  mass: 186.207000
- symbol: Re # 34
  coordinates: [  0.2089567100000000,  0.3921737900000000,  0.4127661900000000 ]
  mass: 186.207000
- symbol: Re # 35
  coordinates: [  0.2089567100000000,  0.6078262100000000,  0.9127661900000000 ]
  mass: 186.207000
- symbol: Re # 36
  coordinates: [  0.7910432900000000,  0.3921737900000000,  0.0872338100000000 ]
  mass: 186.207000
- symbol: Re # 37
  coordinates: [  0.3433072800000000,  0.3471027900000000,  0.5221875600000000 ]
  mass: 186.207000
- symbol: Re # 38
  coordinates: [  0.6566927200000000,  0.6528972100000000,  0.4778124400000000 ]
  mass: 186.207000
- symbol: Re # 39
  coordinates: [  0.2087833800000000,  0.3294419800000000,  0.6276163100000000 ]
  mass: 186.207000
- symbol: Re # 40
  coordinates: [  0.7910432900000000,  0.6078262100000000,  0.5872338100000000 ]
  mass: 186.207000
- symbol: S  # 41
  coordinates: [  0.1658626300000000,  0.1007541900000000,  0.6733681400000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.8341373700000000,  0.1007541900000000,  0.8266318600000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.3341091100000000,  0.7150031100000001,  0.2153761400000000 ]
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- symbol: S  # 44
  coordinates: [  0.7599324100000000,  0.0399049100000000,  0.5601822000000000 ]
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- symbol: S  # 45
  coordinates: [  0.3491204600000000,  0.9250598500000000,  0.7032048800000000 ]
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- symbol: S  # 46
  coordinates: [  0.3491204600000000,  0.0749401500000000,  0.2032048800000000 ]
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- symbol: S  # 47
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- symbol: S  # 48
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- symbol: S  # 51
  coordinates: [  0.4684537300000000,  0.5336338900000001,  0.0712809800000000 ]
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  coordinates: [  0.6658908900000000,  0.7150031100000001,  0.2846238600000000 ]
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- symbol: S  # 53
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- symbol: S  # 54
  coordinates: [  0.3341091100000000,  0.2849968900000000,  0.7153761400000000 ]
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- symbol: S  # 55
  coordinates: [  0.8341373700000000,  0.8992458100000000,  0.3266318600000000 ]
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- symbol: S  # 56
  coordinates: [  0.4684537300000000,  0.4663661100000000,  0.5712809800000000 ]
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- symbol: S  # 57
  coordinates: [  0.5315462700000000,  0.4663661100000000,  0.9287190200000000 ]
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- symbol: S  # 58
  coordinates: [  0.6508795400000000,  0.0749401500000000,  0.2967951200000000 ]
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- symbol: S  # 59
  coordinates: [  0.6508795400000000,  0.9250598500000000,  0.7967951200000000 ]
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- symbol: S  # 60
  coordinates: [  0.5881893100000000,  0.1347378900000000,  0.0173918700000000 ]
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- symbol: S  # 61
  coordinates: [  0.6658908900000000,  0.2849968900000000,  0.7846238600000000 ]
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- symbol: S  # 62
  coordinates: [  0.1658626300000000,  0.8992458100000000,  0.1733681400000000 ]
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- symbol: S  # 63
  coordinates: [  0.4118106900000000,  0.8652621100000000,  0.9826081300000000 ]
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- symbol: S  # 64
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  coordinates: [  0.6658626300000000,  0.6007541900000000,  0.6733681400000000 ]
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  coordinates: [  0.0881893100000000,  0.3652621100000000,  0.5173918700000000 ]
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  coordinates: [  0.2599324100000000,  0.4600950900000000,  0.0601822000000000 ]
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  coordinates: [  0.9684537300000000,  0.0336338900000000,  0.0712809800000000 ]
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  coordinates: [  0.1508795400000000,  0.5749401500000000,  0.2967951200000000 ]
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  coordinates: [  0.1508795400000000,  0.4250598500000000,  0.7967951200000000 ]
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- symbol: S  # 84
  coordinates: [  0.0881893100000000,  0.6347378900000000,  0.0173918700000000 ]
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  mass: 32.065000
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
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88

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