mp-6892-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
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mass: 22.989769
- symbol: Na # 177
coordinates: [ 0.5000000000000000, 0.2178168600000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 178
coordinates: [ 0.2821831400000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 179
coordinates: [ 0.0321831400000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 180
coordinates: [ 0.7500000000000000, 0.9678168600000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 181
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.4678168600000000 ]
mass: 22.989769
- symbol: Na # 182
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.0321831400000000 ]
mass: 22.989769
- symbol: Na # 183
coordinates: [ 0.2500000000000000, 0.0321831400000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 184
coordinates: [ 0.4678168600000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 185
coordinates: [ 0.2178168600000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 186
coordinates: [ 0.5000000000000000, 0.7821831400000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 187
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.2821831400000000 ]
mass: 22.989769
- symbol: Na # 188
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.7178168600000000 ]
mass: 22.989769
- symbol: Na # 189
coordinates: [ 0.0000000000000000, 0.7178168600000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 190
coordinates: [ 0.7821831400000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 191
coordinates: [ 0.5321831400000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 192
coordinates: [ 0.2500000000000000, 0.4678168600000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 193
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.4678168600000000 ]
mass: 22.989769
- symbol: Na # 194
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.0321831400000000 ]
mass: 22.989769
- symbol: Na # 195
coordinates: [ 0.7500000000000000, 0.5321831400000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 196
coordinates: [ 0.9678168600000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 197
coordinates: [ 0.2178168600000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 198
coordinates: [ 0.5000000000000000, 0.2821831400000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 199
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7821831400000000 ]
mass: 22.989769
- symbol: Na # 200
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2178168600000000 ]
mass: 22.989769
- symbol: Na # 201
coordinates: [ 0.0000000000000000, 0.2178168600000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 202
coordinates: [ 0.7821831400000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 203
coordinates: [ 0.5321831400000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 204
coordinates: [ 0.2500000000000000, 0.9678168600000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 205
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.9678168600000000 ]
mass: 22.989769
- symbol: Na # 206
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.5321831400000000 ]
mass: 22.989769
- symbol: Na # 207
coordinates: [ 0.7500000000000000, 0.0321831400000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 208
coordinates: [ 0.9678168600000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Mg # 209
coordinates: [ 0.8750000000000000, 0.6250000000000000, 0.3750000000000000 ]
mass: 24.305000
- symbol: Mg # 210
coordinates: [ 0.3750000000000000, 0.8750000000000000, 0.6250000000000000 ]
mass: 24.305000
- symbol: Mg # 211
coordinates: [ 0.6250000000000000, 0.6250000000000000, 0.1250000000000000 ]
mass: 24.305000
- symbol: Mg # 212
coordinates: [ 0.6250000000000000, 0.8750000000000000, 0.3750000000000000 ]
mass: 24.305000
- symbol: Mg # 213
coordinates: [ 0.8750000000000000, 0.1250000000000000, 0.8750000000000000 ]
mass: 24.305000
- symbol: Mg # 214
coordinates: [ 0.3750000000000000, 0.3750000000000000, 0.1250000000000000 ]
mass: 24.305000
- symbol: Mg # 215
coordinates: [ 0.6250000000000000, 0.1250000000000000, 0.6250000000000000 ]
mass: 24.305000
- symbol: Mg # 216
coordinates: [ 0.6250000000000000, 0.3750000000000000, 0.8750000000000000 ]
mass: 24.305000
- symbol: Mg # 217
coordinates: [ 0.3750000000000000, 0.6250000000000000, 0.8750000000000000 ]
mass: 24.305000
- symbol: Mg # 218
coordinates: [ 0.8750000000000000, 0.8750000000000000, 0.1250000000000000 ]
mass: 24.305000
- symbol: Mg # 219
coordinates: [ 0.1250000000000000, 0.6250000000000000, 0.6250000000000000 ]
mass: 24.305000
- symbol: Mg # 220
coordinates: [ 0.1250000000000000, 0.8750000000000000, 0.8750000000000000 ]
mass: 24.305000
- symbol: Mg # 221
coordinates: [ 0.3750000000000000, 0.1250000000000000, 0.3750000000000000 ]
mass: 24.305000
- symbol: Mg # 222
coordinates: [ 0.8750000000000000, 0.3750000000000000, 0.6250000000000000 ]
mass: 24.305000
- symbol: Mg # 223
coordinates: [ 0.1250000000000000, 0.1250000000000000, 0.1250000000000000 ]
mass: 24.305000
- symbol: Mg # 224
coordinates: [ 0.1250000000000000, 0.3750000000000000, 0.3750000000000000 ]
mass: 24.305000
- symbol: S # 225
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 32.065000
- symbol: S # 226
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 32.065000
- symbol: S # 227
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 32.065000
- symbol: S # 228
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 32.065000
- symbol: S # 229
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 32.065000
- symbol: S # 230
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 32.065000
- symbol: S # 231
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 32.065000
- symbol: S # 232
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 32.065000
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
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- 20
- 21
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- 23
- 24
- 25
- 26
- 27
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- 29
- 30
- 31
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- 35
- 36
- 37
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- 40
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- 80
- 81
- 82
- 83
- 84
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- 98
- 99
- 100
- 101
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- 231
- 232
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.