mp-18582-20180417.tar.lzma
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
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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.