Materials id 542013 / Rb4Zr3Se14 / C2/c (15)

Phonon band structure

../../_images/mp-542013-band.png

Phonon DOS

../../_images/mp-542013-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-542013-tprops.png

POSCAR.yaml

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

lattice:
- [    22.3056988899999986,     0.0000000000000000,     0.2202088800000000 ] # a
- [     0.0000000000000000,     8.5522771500000001,     0.0000000000000000 ] # b
- [    -5.0959162899999999,     0.0000000000000000,    13.1863627000000001 ] # c
points:
- symbol: Rb # 1
  coordinates: [  0.3004126700000000,  0.6781983900000000,  0.8937504500000000 ]
  mass: 85.467800
- symbol: Rb # 2
  coordinates: [  0.1995873300000000,  0.1781983900000000,  0.6062495500000000 ]
  mass: 85.467800
- symbol: Rb # 3
  coordinates: [  0.1995873300000000,  0.8218016100000000,  0.1062495500000000 ]
  mass: 85.467800
- symbol: Rb # 4
  coordinates: [  0.3004126700000000,  0.3218016100000000,  0.3937504500000000 ]
  mass: 85.467800
- symbol: Rb # 5
  coordinates: [  0.0664333200000000,  0.7537722200000000,  0.6503648000000000 ]
  mass: 85.467800
- symbol: Rb # 6
  coordinates: [  0.4335666800000000,  0.2537722200000000,  0.8496352000000000 ]
  mass: 85.467800
- symbol: Rb # 7
  coordinates: [  0.4335666800000000,  0.7462277800000000,  0.3496352000000000 ]
  mass: 85.467800
- symbol: Rb # 8
  coordinates: [  0.0664333200000000,  0.2462277800000000,  0.1503648000000000 ]
  mass: 85.467800
- symbol: Rb # 9
  coordinates: [  0.8004126700000000,  0.1781983900000000,  0.8937504500000000 ]
  mass: 85.467800
- symbol: Rb # 10
  coordinates: [  0.6995873300000000,  0.6781983900000000,  0.6062495500000000 ]
  mass: 85.467800
- symbol: Rb # 11
  coordinates: [  0.6995873300000000,  0.3218016100000000,  0.1062495500000000 ]
  mass: 85.467800
- symbol: Rb # 12
  coordinates: [  0.8004126700000000,  0.8218016100000000,  0.3937504500000000 ]
  mass: 85.467800
- symbol: Rb # 13
  coordinates: [  0.5664333200000000,  0.2537722200000000,  0.6503648000000000 ]
  mass: 85.467800
- symbol: Rb # 14
  coordinates: [  0.9335666800000000,  0.7537722200000000,  0.8496352000000000 ]
  mass: 85.467800
- symbol: Rb # 15
  coordinates: [  0.9335666800000000,  0.2462277800000000,  0.3496352000000000 ]
  mass: 85.467800
- symbol: Rb # 16
  coordinates: [  0.5664333200000000,  0.7462277800000000,  0.1503648000000000 ]
  mass: 85.467800
- symbol: Zr # 17
  coordinates: [  0.3325637500000000,  0.7435427100000001,  0.5853852200000000 ]
  mass: 91.224000
- symbol: Zr # 18
  coordinates: [  0.1674362500000000,  0.2435427100000000,  0.9146147800000000 ]
  mass: 91.224000
- symbol: Zr # 19
  coordinates: [  0.1674362500000000,  0.7564572899999999,  0.4146147800000000 ]
  mass: 91.224000
- symbol: Zr # 20
  coordinates: [  0.3325637500000000,  0.2564572900000000,  0.0853852200000000 ]
  mass: 91.224000
- symbol: Zr # 21
  coordinates: [  0.5000000000000000,  0.7400969600000000,  0.7500000000000000 ]
  mass: 91.224000
- symbol: Zr # 22
  coordinates: [  0.5000000000000000,  0.2599030400000000,  0.2500000000000000 ]
  mass: 91.224000
- symbol: Zr # 23
  coordinates: [  0.8325637500000000,  0.2435427100000000,  0.5853852200000000 ]
  mass: 91.224000
- symbol: Zr # 24
  coordinates: [  0.6674362500000000,  0.7435427100000001,  0.9146147800000000 ]
  mass: 91.224000
- symbol: Zr # 25
  coordinates: [  0.6674362500000000,  0.2564572900000000,  0.4146147800000000 ]
  mass: 91.224000
- symbol: Zr # 26
  coordinates: [  0.8325637500000000,  0.7564572899999999,  0.0853852200000000 ]
  mass: 91.224000
- symbol: Zr # 27
  coordinates: [  0.0000000000000000,  0.2400969600000000,  0.7500000000000000 ]
  mass: 91.224000
- symbol: Zr # 28
  coordinates: [  0.0000000000000000,  0.7599030400000000,  0.2500000000000000 ]
  mass: 91.224000
- symbol: Se # 29
  coordinates: [  0.4619938000000000,  0.6650571500000000,  0.9054138000000000 ]
  mass: 78.960000
- symbol: Se # 30
  coordinates: [  0.0380062000000000,  0.1650571500000000,  0.5945862000000000 ]
  mass: 78.960000
- symbol: Se # 31
  coordinates: [  0.0380062000000000,  0.8349428500000000,  0.0945862000000000 ]
  mass: 78.960000
- symbol: Se # 32
  coordinates: [  0.4619938000000000,  0.3349428500000000,  0.4054138000000000 ]
  mass: 78.960000
- symbol: Se # 33
  coordinates: [  0.4376432500000000,  0.9054585900000000,  0.5764366000000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.0623567500000000,  0.4054585900000000,  0.9235634000000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.0623567500000000,  0.5945414100000000,  0.4235634000000000 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.4376432500000000,  0.0945414100000000,  0.0764366000000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.4194309400000000,  0.5065669000000000,  0.6323133500000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.0805690600000000,  0.0065669000000000,  0.8676866500000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.0805690600000000,  0.9934331000000000,  0.3676866500000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.4194309400000000,  0.4934331000000000,  0.1323133500000000 ]
  mass: 78.960000
- symbol: Se # 41
  coordinates: [  0.3981539700000000,  0.8630183900000000,  0.7821808000000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.1018460300000000,  0.3630183900000000,  0.7178192000000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.1018460300000000,  0.6369816100000000,  0.2178192000000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.3981539700000000,  0.1369816100000000,  0.2821808000000000 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.2179085600000000,  0.7831135900000000,  0.6072449300000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.2820914400000000,  0.2831135900000000,  0.8927550700000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.2820914400000000,  0.7168864100000000,  0.3927550700000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.2179085600000000,  0.2168864100000000,  0.1072449300000000 ]
  mass: 78.960000
- symbol: Se # 49
  coordinates: [  0.1762396100000000,  0.9752569300000000,  0.8288813000000000 ]
  mass: 78.960000
- symbol: Se # 50
  coordinates: [  0.3237603900000000,  0.4752569300000000,  0.6711187000000000 ]
  mass: 78.960000
- symbol: Se # 51
  coordinates: [  0.3237603900000000,  0.5247430700000000,  0.1711187000000000 ]
  mass: 78.960000
- symbol: Se # 52
  coordinates: [  0.1762396100000000,  0.0247430700000000,  0.3288813000000000 ]
  mass: 78.960000
- symbol: Se # 53
  coordinates: [  0.1456539300000000,  0.5564756000000000,  0.8903580900000000 ]
  mass: 78.960000
- symbol: Se # 54
  coordinates: [  0.3543460700000000,  0.0564756000000000,  0.6096419100000000 ]
  mass: 78.960000
- symbol: Se # 55
  coordinates: [  0.3543460700000000,  0.9435244000000000,  0.1096419100000000 ]
  mass: 78.960000
- symbol: Se # 56
  coordinates: [  0.1456539300000000,  0.4435244000000000,  0.3903580900000000 ]
  mass: 78.960000
- symbol: Se # 57
  coordinates: [  0.9619938000000000,  0.1650571500000000,  0.9054138000000000 ]
  mass: 78.960000
- symbol: Se # 58
  coordinates: [  0.5380062000000000,  0.6650571500000000,  0.5945862000000000 ]
  mass: 78.960000
- symbol: Se # 59
  coordinates: [  0.5380062000000000,  0.3349428500000000,  0.0945862000000000 ]
  mass: 78.960000
- symbol: Se # 60
  coordinates: [  0.9619938000000000,  0.8349428500000000,  0.4054138000000000 ]
  mass: 78.960000
- symbol: Se # 61
  coordinates: [  0.9376432500000000,  0.4054585900000000,  0.5764366000000000 ]
  mass: 78.960000
- symbol: Se # 62
  coordinates: [  0.5623567500000000,  0.9054585900000000,  0.9235634000000000 ]
  mass: 78.960000
- symbol: Se # 63
  coordinates: [  0.5623567500000000,  0.0945414100000000,  0.4235634000000000 ]
  mass: 78.960000
- symbol: Se # 64
  coordinates: [  0.9376432500000000,  0.5945414100000000,  0.0764366000000000 ]
  mass: 78.960000
- symbol: Se # 65
  coordinates: [  0.9194309400000000,  0.0065669000000000,  0.6323133500000000 ]
  mass: 78.960000
- symbol: Se # 66
  coordinates: [  0.5805690600000000,  0.5065669000000000,  0.8676866500000000 ]
  mass: 78.960000
- symbol: Se # 67
  coordinates: [  0.5805690600000000,  0.4934331000000000,  0.3676866500000000 ]
  mass: 78.960000
- symbol: Se # 68
  coordinates: [  0.9194309400000000,  0.9934331000000000,  0.1323133500000000 ]
  mass: 78.960000
- symbol: Se # 69
  coordinates: [  0.8981539700000000,  0.3630183900000000,  0.7821808000000000 ]
  mass: 78.960000
- symbol: Se # 70
  coordinates: [  0.6018460300000000,  0.8630183900000000,  0.7178192000000000 ]
  mass: 78.960000
- symbol: Se # 71
  coordinates: [  0.6018460300000000,  0.1369816100000000,  0.2178192000000000 ]
  mass: 78.960000
- symbol: Se # 72
  coordinates: [  0.8981539700000000,  0.6369816100000000,  0.2821808000000000 ]
  mass: 78.960000
- symbol: Se # 73
  coordinates: [  0.7179085600000000,  0.2831135900000000,  0.6072449300000000 ]
  mass: 78.960000
- symbol: Se # 74
  coordinates: [  0.7820914400000000,  0.7831135900000000,  0.8927550700000000 ]
  mass: 78.960000
- symbol: Se # 75
  coordinates: [  0.7820914400000000,  0.2168864100000000,  0.3927550700000000 ]
  mass: 78.960000
- symbol: Se # 76
  coordinates: [  0.7179085600000000,  0.7168864100000000,  0.1072449300000000 ]
  mass: 78.960000
- symbol: Se # 77
  coordinates: [  0.6762396100000000,  0.4752569300000000,  0.8288813000000000 ]
  mass: 78.960000
- symbol: Se # 78
  coordinates: [  0.8237603900000000,  0.9752569300000000,  0.6711187000000000 ]
  mass: 78.960000
- symbol: Se # 79
  coordinates: [  0.8237603900000000,  0.0247430700000000,  0.1711187000000000 ]
  mass: 78.960000
- symbol: Se # 80
  coordinates: [  0.6762396100000000,  0.5247430700000000,  0.3288813000000000 ]
  mass: 78.960000
- symbol: Se # 81
  coordinates: [  0.6456539300000000,  0.0564756000000000,  0.8903580900000000 ]
  mass: 78.960000
- symbol: Se # 82
  coordinates: [  0.8543460700000000,  0.5564756000000000,  0.6096419100000000 ]
  mass: 78.960000
- symbol: Se # 83
  coordinates: [  0.8543460700000000,  0.4435244000000000,  0.1096419100000000 ]
  mass: 78.960000
- symbol: Se # 84
  coordinates: [  0.6456539300000000,  0.9435244000000000,  0.3903580900000000 ]
  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
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84

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