mp-12192-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 25.7577995199999989, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 7.7457787400000004, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 5.5145154099999996 ] # c
points:
- symbol: O # 1
coordinates: [ 0.0300908600000000, 0.8896858900000000, 0.4269292000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.9699091399999999, 0.1103141100000000, 0.9269292000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.5300908600000001, 0.6103141100000000, 0.4269292000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.4699091400000000, 0.3896858900000000, 0.9269292000000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.0518902400000000, 0.8554062099999999, 0.9366125400000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.9481097600000000, 0.1445937900000000, 0.4366125400000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.5518902400000000, 0.6445937900000001, 0.9366125400000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.4481097600000000, 0.3554062100000000, 0.4366125400000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.0981366900000000, 0.6249393500000000, 0.2989635800000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.9018633100000000, 0.3750606500000000, 0.7989635800000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.5981366900000000, 0.8750606500000000, 0.2989635800000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.4018633100000000, 0.1249393500000000, 0.7989635800000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1351655600000000, 0.9266648700000000, 0.5477422800000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8648344400000000, 0.0733351300000000, 0.0477422800000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.6351655600000000, 0.5733351300000000, 0.5477422800000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.3648344400000000, 0.4266648700000000, 0.0477422800000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.1579742200000000, 0.8576898600000000, 0.0589859400000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.8420257799999999, 0.1423101400000000, 0.5589859400000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6579742200000001, 0.6423101400000000, 0.0589859400000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.3420257800000000, 0.3576898600000000, 0.5589859400000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.1962141300000000, 0.6247833500000000, 0.7036215700000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.2960236300000000, 0.6247475100000000, 0.3200762300000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.8037858700000000, 0.3752166500000000, 0.2036215700000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.3037858700000000, 0.1247833500000000, 0.2036215700000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.2405949800000000, 0.9049565300000000, 0.4831648900000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.7594050200000000, 0.0950434700000000, 0.9831648900000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.7405949800000000, 0.5950434700000000, 0.4831648900000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.2594050200000000, 0.4049565300000000, 0.9831648900000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.2588492400000000, 0.8441334600000000, 0.9835933600000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.7411507600000000, 0.1558665400000000, 0.4835933600000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.7588492400000000, 0.6558665400000000, 0.9835933600000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.2411507600000000, 0.3441334600000000, 0.4835933600000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.0348930800000000, 0.3587076300000000, 0.4382688400000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.9651069200000000, 0.6412923699999999, 0.9382688400000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.5348930800000000, 0.1412923700000000, 0.4382688400000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.4651069200000000, 0.8587076300000001, 0.9382688400000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.0458062400000000, 0.3921474100000000, 0.9544247000000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.9541937600000000, 0.6078525900000000, 0.4544247000000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.5458062400000000, 0.1078525900000000, 0.9544247000000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.4541937600000000, 0.8921474100000000, 0.4544247000000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.0959832000000000, 0.1244391300000000, 0.1705367800000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.9040168000000000, 0.8755608700000000, 0.6705367800000001 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.5959832000000000, 0.3755608700000000, 0.1705367800000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.4040168000000000, 0.6244391300000000, 0.6705367800000001 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.1366262200000000, 0.3231968900000000, 0.5422044700000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.8633737800000000, 0.6768031100000000, 0.0422044700000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.6366262200000000, 0.1768031100000000, 0.5422044700000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.3633737800000000, 0.8231968900000000, 0.0422044700000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.1575933900000000, 0.3925186200000000, 0.0551715400000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.8424066099999999, 0.6074813800000000, 0.5551715400000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.6575933900000001, 0.1074813800000000, 0.0551715400000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.3424066100000000, 0.8925186200000000, 0.5551715400000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.2039763700000000, 0.1247475100000000, 0.8200762300000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.7960236300000000, 0.8752524900000000, 0.3200762300000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.7039763700000000, 0.3752524900000000, 0.8200762300000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.6962141300000000, 0.8752166500000000, 0.7036215700000000 ]
mass: 15.999400
- symbol: Ti # 57
coordinates: [ 0.0892621900000000, 0.3791737800000000, 0.2183248100000000 ]
mass: 47.867000
- symbol: Ti # 58
coordinates: [ 0.9107378100000000, 0.6208262200000000, 0.7183248100000000 ]
mass: 47.867000
- symbol: Ti # 59
coordinates: [ 0.5892621900000000, 0.1208262200000000, 0.2183248100000000 ]
mass: 47.867000
- symbol: Ti # 60
coordinates: [ 0.4107378100000000, 0.8791737800000000, 0.7183248100000000 ]
mass: 47.867000
- symbol: Ti # 61
coordinates: [ 0.1908797300000000, 0.3727818700000000, 0.7420595800000001 ]
mass: 47.867000
- symbol: Ti # 62
coordinates: [ 0.8091202700000000, 0.6272181300000000, 0.2420595800000000 ]
mass: 47.867000
- symbol: Ti # 63
coordinates: [ 0.6908797300000000, 0.1272181300000000, 0.7420595800000001 ]
mass: 47.867000
- symbol: Ti # 64
coordinates: [ 0.3091202700000000, 0.8727818700000000, 0.2420595800000000 ]
mass: 47.867000
- symbol: Ti # 65
coordinates: [ 0.3100720700000000, 0.3772773900000000, 0.2442465500000000 ]
mass: 47.867000
- symbol: Ti # 66
coordinates: [ 0.6899279300000000, 0.6227226100000000, 0.7442465500000000 ]
mass: 47.867000
- symbol: Ti # 67
coordinates: [ 0.8100720700000000, 0.1227226100000000, 0.2442465500000000 ]
mass: 47.867000
- symbol: Ti # 68
coordinates: [ 0.1899279300000000, 0.8772773900000000, 0.7442465500000000 ]
mass: 47.867000
- symbol: Ti # 69
coordinates: [ 0.4128301900000000, 0.3739404700000000, 0.7131803100000000 ]
mass: 47.867000
- symbol: Ti # 70
coordinates: [ 0.5871698100000000, 0.6260595300000000, 0.2131803100000000 ]
mass: 47.867000
- symbol: Ti # 71
coordinates: [ 0.9128301900000000, 0.1260595300000000, 0.7131803100000000 ]
mass: 47.867000
- symbol: Ti # 72
coordinates: [ 0.0871698100000000, 0.8739404700000000, 0.2131803100000000 ]
mass: 47.867000
- symbol: La # 73
coordinates: [ 0.0561398600000000, 0.1214567800000000, 0.7131265400000000 ]
mass: 138.905470
- symbol: La # 74
coordinates: [ 0.9438601400000000, 0.8785432200000000, 0.2131265400000000 ]
mass: 138.905470
- symbol: La # 75
coordinates: [ 0.5561398600000000, 0.3785432200000000, 0.7131265400000000 ]
mass: 138.905470
- symbol: La # 76
coordinates: [ 0.4438601400000000, 0.6214567800000000, 0.2131265400000000 ]
mass: 138.905470
- symbol: La # 77
coordinates: [ 0.1919885300000000, 0.1241240500000000, 0.2547582100000000 ]
mass: 138.905470
- symbol: La # 78
coordinates: [ 0.8080114700000000, 0.8758759500000000, 0.7547582100000000 ]
mass: 138.905470
- symbol: La # 79
coordinates: [ 0.6919885300000000, 0.3758759500000000, 0.2547582100000000 ]
mass: 138.905470
- symbol: La # 80
coordinates: [ 0.3080114700000000, 0.6241240500000000, 0.7547582100000000 ]
mass: 138.905470
- symbol: La # 81
coordinates: [ 0.2983003900000000, 0.1253878100000000, 0.7476794200000000 ]
mass: 138.905470
- symbol: La # 82
coordinates: [ 0.7016996100000000, 0.8746121900000000, 0.2476794200000000 ]
mass: 138.905470
- symbol: La # 83
coordinates: [ 0.7983003900000000, 0.3746121900000000, 0.7476794200000000 ]
mass: 138.905470
- symbol: La # 84
coordinates: [ 0.2016996100000000, 0.6253878100000000, 0.2476794200000000 ]
mass: 138.905470
- symbol: La # 85
coordinates: [ 0.4604361700000000, 0.1271380300000000, 0.1610287000000000 ]
mass: 138.905470
- symbol: La # 86
coordinates: [ 0.5395638300000000, 0.8728619700000000, 0.6610287000000000 ]
mass: 138.905470
- symbol: La # 87
coordinates: [ 0.9604361700000000, 0.3728619700000000, 0.1610287000000000 ]
mass: 138.905470
- symbol: La # 88
coordinates: [ 0.0395638300000000, 0.6271380300000000, 0.6610287000000000 ]
mass: 138.905470
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
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.