Materials id 558752 / Rb2Ca2(SO4)3 / P2_13 (198)

Phonon band structure

../../_images/mp-558752-band.png

Phonon DOS

../../_images/mp-558752-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558752-tprops.png

POSCAR.yaml

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

lattice:
- [    10.6052425499999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.6052425499999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.6052425499999998 ] # c
points:
- symbol: Rb # 1
  coordinates: [  0.5496773800000000,  0.4503226200000000,  0.9503226200000000 ]
  mass: 85.467800
- symbol: Rb # 2
  coordinates: [  0.6854678300000000,  0.1854678300000000,  0.3145321700000000 ]
  mass: 85.467800
- symbol: Rb # 3
  coordinates: [  0.4503226200000000,  0.9503226200000000,  0.5496773800000000 ]
  mass: 85.467800
- symbol: Rb # 4
  coordinates: [  0.8145321700000000,  0.8145321700000000,  0.8145321700000000 ]
  mass: 85.467800
- symbol: Rb # 5
  coordinates: [  0.0496773800000000,  0.0496773800000000,  0.0496773800000000 ]
  mass: 85.467800
- symbol: Rb # 6
  coordinates: [  0.9503226200000000,  0.5496773800000000,  0.4503226200000000 ]
  mass: 85.467800
- symbol: Rb # 7
  coordinates: [  0.3145321700000000,  0.6854678300000000,  0.1854678300000000 ]
  mass: 85.467800
- symbol: Rb # 8
  coordinates: [  0.1854678300000000,  0.3145321700000000,  0.6854678300000000 ]
  mass: 85.467800
- symbol: Ca # 9
  coordinates: [  0.1685354400000000,  0.6685354400000000,  0.8314645600000000 ]
  mass: 40.078000
- symbol: Ca # 10
  coordinates: [  0.8314645600000000,  0.1685354400000000,  0.6685354400000000 ]
  mass: 40.078000
- symbol: Ca # 11
  coordinates: [  0.4073875500000000,  0.0926124500000000,  0.9073875500000000 ]
  mass: 40.078000
- symbol: Ca # 12
  coordinates: [  0.6685354400000000,  0.8314645600000000,  0.1685354400000000 ]
  mass: 40.078000
- symbol: Ca # 13
  coordinates: [  0.0926124500000000,  0.9073875500000000,  0.4073875500000000 ]
  mass: 40.078000
- symbol: Ca # 14
  coordinates: [  0.5926124500000000,  0.5926124500000000,  0.5926124500000000 ]
  mass: 40.078000
- symbol: Ca # 15
  coordinates: [  0.9073875500000000,  0.4073875500000000,  0.0926124500000000 ]
  mass: 40.078000
- symbol: Ca # 16
  coordinates: [  0.3314645600000000,  0.3314645600000000,  0.3314645600000000 ]
  mass: 40.078000
- symbol: S  # 17
  coordinates: [  0.6249088300000000,  0.5113622799999999,  0.2765405300000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.2765405300000000,  0.6249088300000000,  0.5113622799999999 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.5113622799999999,  0.2765405300000000,  0.6249088300000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.2234594700000000,  0.3750911700000000,  0.0113622800000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.3750911700000000,  0.0113622800000000,  0.2234594700000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.8750911700000000,  0.4886377200000000,  0.7765405300000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.7234594700000000,  0.1249088300000000,  0.9886377200000001 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.0113622800000000,  0.2234594700000000,  0.3750911700000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.7765405300000000,  0.8750911700000000,  0.4886377200000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.1249088300000000,  0.9886377200000001,  0.7234594700000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.4886377200000000,  0.7765405300000000,  0.8750911700000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.9886377200000001,  0.7234594700000000,  0.1249088300000000 ]
  mass: 32.065000
- symbol: O  # 29
  coordinates: [  0.4078783200000000,  0.1425402300000000,  0.2580923500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0388739400000000,  0.8104282700000000,  0.2221827400000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.9078791899999999,  0.8266679600000000,  0.4938979800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9078783200000000,  0.3574597700000000,  0.7419076500000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.3104282700000000,  0.2778172600000000,  0.9611260600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1733320400000000,  0.9938979800000000,  0.5921208100000001 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.1895717300000000,  0.7221827400000000,  0.4611260600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0108836900000000,  0.0686883400000000,  0.7359671100000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.7359671100000000,  0.0108836900000000,  0.0686883400000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8574597700000000,  0.7580923500000000,  0.0921216800000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.7580923500000000,  0.0921216800000000,  0.8574597700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8266679600000000,  0.4938979800000000,  0.9078791899999999 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.2419076500000000,  0.5921216800000000,  0.6425402300000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.4938979800000000,  0.9078791899999999,  0.8266679600000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.7419076500000000,  0.9078783200000000,  0.3574597700000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.1425402300000000,  0.2580923500000000,  0.4078783200000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.6895717300000000,  0.7778172600000000,  0.5388739400000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.5686883400000000,  0.7640328900000000,  0.9891163100000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.5921208100000001,  0.1733320400000000,  0.9938979800000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.0921208100000000,  0.3266679600000000,  0.0061020200000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.5061020200000000,  0.4078791900000000,  0.6733320400000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.3266679600000000,  0.0061020200000000,  0.0921208100000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.6733320400000000,  0.5061020200000000,  0.4078791900000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8104282700000000,  0.2221827400000000,  0.0388739400000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.4611260600000000,  0.1895717300000000,  0.7221827400000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.0061020200000000,  0.0921208100000000,  0.3266679600000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.7778172600000000,  0.5388739400000000,  0.6895717300000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.5388739400000000,  0.6895717300000000,  0.7778172600000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.6425402300000000,  0.2419076500000000,  0.5921216800000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.4313116600000000,  0.2640328900000000,  0.5108836900000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.9611260600000000,  0.3104282700000000,  0.2778172600000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.7221827400000000,  0.4611260600000000,  0.1895717300000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.9938979800000000,  0.5921208100000001,  0.1733320400000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.4078791900000000,  0.6733320400000000,  0.5061020200000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.9313116600000000,  0.2359671100000000,  0.4891163100000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.2221827400000000,  0.0388739400000000,  0.8104282700000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.5921216800000000,  0.6425402300000000,  0.2419076500000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.0686883400000000,  0.7359671100000000,  0.0108836900000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.2778172600000000,  0.9611260600000000,  0.3104282700000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.2580923500000000,  0.4078783200000000,  0.1425402300000000 ]
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- symbol: O  # 69
  coordinates: [  0.7640328900000000,  0.9891163100000000,  0.5686883400000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.9891163100000000,  0.5686883400000000,  0.7640328900000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.2359671100000000,  0.4891163100000000,  0.9313116600000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.0921216800000000,  0.8574597700000000,  0.7580923500000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.2640328900000000,  0.5108836900000000,  0.4313116600000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.3574597700000000,  0.7419076500000000,  0.9078783200000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.5108836900000000,  0.4313116600000000,  0.2640328900000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.4891163100000000,  0.9313116600000000,  0.2359671100000000 ]
  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
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76

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