Materials id 18582 / Rb2Ti(Si2O5)3 / Cc (9)

Phonon band structure

../../_images/mp-18582-band.png

Phonon DOS

../../_images/mp-18582-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-18582-tprops.png

POSCAR.yaml

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

lattice:
- [    12.7977941899999994,     0.0000000000000000,     0.0202180200000000 ] # a
- [     0.0000000000000000,     7.3805471499999999,     0.0000000000000000 ] # b
- [    -3.9861780699999998,     0.0000000000000000,    14.6788539300000007 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.3033679700000000,  0.7384043400000000,  0.0244392900000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.3033679700000000,  0.2615956600000000,  0.5244392900000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.4027004900000000,  0.8853013100000000,  0.1870924100000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.4027004900000000,  0.1146986900000000,  0.6870924100000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.9413310700000000,  0.0242313800000000,  0.1526366400000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.9413310700000000,  0.9757686200000000,  0.6526366400000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.4693194900000000,  0.9909115300000000,  0.0400351800000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.4693194900000000,  0.0090884700000000,  0.5400351799999999 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.5241974300000000,  0.7117437500000000,  0.4667553800000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.5241974300000000,  0.2882562500000000,  0.9667553800000001 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.6044553300000000,  0.7796685300000000,  0.1690064200000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.6044553300000000,  0.2203314700000000,  0.6690064200000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1354990100000000,  0.9792456200000000,  0.2730895800000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.1354990100000000,  0.0207543800000000,  0.7730895800000001 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.6432306600000000,  0.0025894700000000,  0.4726673700000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.6432306600000000,  0.9974105300000000,  0.9726673700000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.6961538600000000,  0.8020967500000000,  0.3470796300000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.6961538600000000,  0.1979032500000000,  0.8470796300000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.5037215500000000,  0.6379294300000000,  0.9982834900000001 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.5037215500000000,  0.3620705700000000,  0.4982834900000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.5042902100000000,  0.7951707600000000,  0.7408134900000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5042902100000000,  0.2048292400000000,  0.2408134900000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.4429693200000000,  0.0104515500000000,  0.8605575000000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.4429693200000000,  0.9895484500000000,  0.3605575000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.9515821200000000,  0.0088870700000000,  0.8271236400000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.9515821200000000,  0.9911129300000000,  0.3271236400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8254153300000000,  0.0648600800000000,  0.4317276000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8254153300000000,  0.9351399200000000,  0.9317276000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2989628600000000,  0.8401838800000000,  0.7329001900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2989628600000000,  0.1598161200000000,  0.2329001900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8033679700000000,  0.2384043400000000,  0.0244392900000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8033679700000000,  0.7615956600000000,  0.5244392900000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.9027004900000000,  0.3853013100000000,  0.1870924100000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.9027004900000000,  0.6146986900000000,  0.6870924100000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4413310700000000,  0.5242313800000000,  0.1526366400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.4413310700000000,  0.4757686200000000,  0.6526366400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.9693194900000000,  0.4909115300000000,  0.0400351800000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.9693194900000000,  0.5090884700000000,  0.5400351799999999 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.0241974300000000,  0.2117437500000000,  0.4667553800000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.0241974300000000,  0.7882562500000000,  0.9667553800000001 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1044553300000000,  0.2796685300000000,  0.1690064200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.1044553300000000,  0.7203314700000000,  0.6690064200000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.6354990100000000,  0.4792456200000000,  0.2730895800000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.6354990100000000,  0.5207543800000000,  0.7730895800000001 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.1432306600000000,  0.5025894700000000,  0.4726673700000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.1432306600000000,  0.4974105300000000,  0.9726673700000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1961538600000000,  0.3020967500000000,  0.3470796300000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1961538600000000,  0.6979032500000000,  0.8470796300000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.0037215500000000,  0.1379294300000000,  0.9982834900000001 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.0037215500000000,  0.8620705700000000,  0.4982834900000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.0042902100000000,  0.2951707600000000,  0.7408134900000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.0042902100000000,  0.7048292400000000,  0.2408134900000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.9429693200000000,  0.5104515500000000,  0.8605575000000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.9429693200000000,  0.4895484500000000,  0.3605575000000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.4515821200000000,  0.5088870700000000,  0.8271236400000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.4515821200000000,  0.4911129300000000,  0.3271236400000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.3254153300000000,  0.5648600800000000,  0.4317276000000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.3254153300000000,  0.4351399200000000,  0.9317276000000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.7989628600000001,  0.3401838800000000,  0.7329001900000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.7989628600000001,  0.6598161200000000,  0.2329001900000000 ]
  mass: 15.999400
- symbol: Si # 61
  coordinates: [  0.5176887500000000,  0.9336522700000000,  0.4603393800000000 ]
  mass: 28.085500
- symbol: Si # 62
  coordinates: [  0.5176887500000000,  0.0663477300000000,  0.9603393800000000 ]
  mass: 28.085500
- symbol: Si # 63
  coordinates: [  0.1820774100000000,  0.1808331800000000,  0.2556058300000000 ]
  mass: 28.085500
- symbol: Si # 64
  coordinates: [  0.1820774100000000,  0.8191668200000000,  0.7556058300000000 ]
  mass: 28.085500
- symbol: Si # 65
  coordinates: [  0.7442507400000000,  0.8991234900000000,  0.4455851100000000 ]
  mass: 28.085500
- symbol: Si # 66
  coordinates: [  0.7442507400000000,  0.1008765100000000,  0.9455851100000000 ]
  mass: 28.085500
- symbol: Si # 67
  coordinates: [  0.4156816800000000,  0.0537427000000000,  0.2550878300000000 ]
  mass: 28.085500
- symbol: Si # 68
  coordinates: [  0.4156816800000000,  0.9462573000000000,  0.7550878300000000 ]
  mass: 28.085500
- symbol: Si # 69
  coordinates: [  0.9537018900000001,  0.9711494200000000,  0.9333391300000000 ]
  mass: 28.085500
- symbol: Si # 70
  coordinates: [  0.9537018900000001,  0.0288505800000000,  0.4333391300000000 ]
  mass: 28.085500
- symbol: Si # 71
  coordinates: [  0.5046851500000000,  0.4274604000000000,  0.2455726300000000 ]
  mass: 28.085500
- symbol: Si # 72
  coordinates: [  0.5046851500000000,  0.5725396000000000,  0.7455726300000000 ]
  mass: 28.085500
- symbol: Si # 73
  coordinates: [  0.0176887500000000,  0.4336522700000000,  0.4603393800000000 ]
  mass: 28.085500
- symbol: Si # 74
  coordinates: [  0.0176887500000000,  0.5663477300000000,  0.9603393800000000 ]
  mass: 28.085500
- symbol: Si # 75
  coordinates: [  0.6820774100000000,  0.6808331800000000,  0.2556058300000000 ]
  mass: 28.085500
- symbol: Si # 76
  coordinates: [  0.6820774100000000,  0.3191668200000000,  0.7556058300000000 ]
  mass: 28.085500
- symbol: Si # 77
  coordinates: [  0.2442507400000000,  0.3991234900000000,  0.4455851100000000 ]
  mass: 28.085500
- symbol: Si # 78
  coordinates: [  0.2442507400000000,  0.6008765100000000,  0.9455851100000000 ]
  mass: 28.085500
- symbol: Si # 79
  coordinates: [  0.9156816800000001,  0.5537427000000000,  0.2550878300000000 ]
  mass: 28.085500
- symbol: Si # 80
  coordinates: [  0.9156816800000001,  0.4462573000000000,  0.7550878300000000 ]
  mass: 28.085500
- symbol: Si # 81
  coordinates: [  0.4537018900000000,  0.4711494200000000,  0.9333391300000000 ]
  mass: 28.085500
- symbol: Si # 82
  coordinates: [  0.4537018900000000,  0.5288505800000000,  0.4333391300000000 ]
  mass: 28.085500
- symbol: Si # 83
  coordinates: [  0.0046851500000000,  0.9274604000000000,  0.2455726300000000 ]
  mass: 28.085500
- symbol: Si # 84
  coordinates: [  0.0046851500000000,  0.0725396000000000,  0.7455726300000000 ]
  mass: 28.085500
- symbol: Ti # 85
  coordinates: [  0.4566752500000000,  0.7603546600000000,  0.0956338000000000 ]
  mass: 47.867000
- symbol: Ti # 86
  coordinates: [  0.4566752500000000,  0.2396453400000000,  0.5956338000000000 ]
  mass: 47.867000
- symbol: Ti # 87
  coordinates: [  0.9566752500000000,  0.2603546600000000,  0.0956338000000000 ]
  mass: 47.867000
- symbol: Ti # 88
  coordinates: [  0.9566752500000000,  0.7396453400000000,  0.5956338000000000 ]
  mass: 47.867000
- symbol: Rb # 89
  coordinates: [  0.7242221000000000,  0.8673921300000000,  0.6903201400000000 ]
  mass: 85.467800
- symbol: Rb # 90
  coordinates: [  0.7242221000000000,  0.1326078700000000,  0.1903201400000000 ]
  mass: 85.467800
- symbol: Rb # 91
  coordinates: [  0.2408204300000000,  0.1222932700000000,  0.0232083300000000 ]
  mass: 85.467800
- symbol: Rb # 92
  coordinates: [  0.2408204300000000,  0.8777067300000000,  0.5232083300000000 ]
  mass: 85.467800
- symbol: Rb # 93
  coordinates: [  0.2242221000000000,  0.3673921300000000,  0.6903201400000000 ]
  mass: 85.467800
- symbol: Rb # 94
  coordinates: [  0.2242221000000000,  0.6326078700000000,  0.1903201400000000 ]
  mass: 85.467800
- symbol: Rb # 95
  coordinates: [  0.7408204300000000,  0.6222932700000000,  0.0232083300000000 ]
  mass: 85.467800
- symbol: Rb # 96
  coordinates: [  0.7408204300000000,  0.3777067300000000,  0.5232083300000000 ]
  mass: 85.467800
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
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96

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