mp-14515-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
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- [ 0.0000000000000000, 0.0000000000000000, 20.0221138500000002 ] # c
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- symbol: Ga # 184
coordinates: [ 0.2105937800000000, 0.0699597700000000, 0.1245205700000000 ]
mass: 69.723000
- symbol: Ga # 185
coordinates: [ 0.2498874300000000, 0.3854928100000000, 0.8777674900000000 ]
mass: 69.723000
- symbol: Ga # 186
coordinates: [ 0.2498874300000000, 0.6145071900000000, 0.1222325100000000 ]
mass: 69.723000
- symbol: Ga # 187
coordinates: [ 0.7501125700000000, 0.6145071900000000, 0.8777674900000000 ]
mass: 69.723000
- symbol: Ga # 188
coordinates: [ 0.7501125700000000, 0.3854928100000000, 0.1222325100000000 ]
mass: 69.723000
- symbol: Ga # 189
coordinates: [ 0.5001125700000000, 0.3645071900000000, 0.3722325100000000 ]
mass: 69.723000
- symbol: Ga # 190
coordinates: [ 0.5001125700000000, 0.1354928100000000, 0.1277674900000000 ]
mass: 69.723000
- symbol: Ga # 191
coordinates: [ 0.9998874300000000, 0.1354928100000000, 0.3722325100000000 ]
mass: 69.723000
- symbol: Ga # 192
coordinates: [ 0.9998874300000000, 0.3645071900000000, 0.1277674900000000 ]
mass: 69.723000
- symbol: Ga # 193
coordinates: [ 0.9605937800000000, 0.1800402300000000, 0.8745205700000001 ]
mass: 69.723000
- symbol: Ga # 194
coordinates: [ 0.4605937800000000, 0.8199597700000000, 0.6254794299999999 ]
mass: 69.723000
- symbol: Ga # 195
coordinates: [ 0.0394062200000000, 0.8199597700000000, 0.8745205700000001 ]
mass: 69.723000
- symbol: Ga # 196
coordinates: [ 0.5394062200000000, 0.1800402300000000, 0.6254794299999999 ]
mass: 69.723000
- symbol: Ga # 197
coordinates: [ 0.7894062200000000, 0.5699597700000000, 0.3754794300000000 ]
mass: 69.723000
- symbol: Ga # 198
coordinates: [ 0.2894062200000000, 0.9300402300000000, 0.6245205700000001 ]
mass: 69.723000
- symbol: Ga # 199
coordinates: [ 0.7105937800000000, 0.9300402300000000, 0.3754794300000000 ]
mass: 69.723000
- symbol: Ga # 200
coordinates: [ 0.2105937800000000, 0.5699597700000000, 0.6245205700000001 ]
mass: 69.723000
- symbol: Ga # 201
coordinates: [ 0.2498874300000000, 0.8854928100000000, 0.3777674900000000 ]
mass: 69.723000
- symbol: Ga # 202
coordinates: [ 0.2498874300000000, 0.1145071900000000, 0.6222325100000000 ]
mass: 69.723000
- symbol: Ga # 203
coordinates: [ 0.7501125700000000, 0.1145071900000000, 0.3777674900000000 ]
mass: 69.723000
- symbol: Ga # 204
coordinates: [ 0.7501125700000000, 0.8854928100000000, 0.6222325100000000 ]
mass: 69.723000
- symbol: Ga # 205
coordinates: [ 0.5001125700000000, 0.8645071900000000, 0.8722325100000000 ]
mass: 69.723000
- symbol: Ga # 206
coordinates: [ 0.5001125700000000, 0.6354928100000000, 0.6277674900000000 ]
mass: 69.723000
- symbol: Ga # 207
coordinates: [ 0.9998874300000000, 0.6354928100000000, 0.8722325100000000 ]
mass: 69.723000
- symbol: Ga # 208
coordinates: [ 0.9998874300000000, 0.8645071900000000, 0.6277674900000000 ]
mass: 69.723000
- symbol: Nd # 209
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 144.242000
- symbol: Nd # 210
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 144.242000
- symbol: Nd # 211
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 144.242000
- symbol: Nd # 212
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 144.242000
- symbol: Nd # 213
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 144.242000
- symbol: Nd # 214
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 144.242000
- symbol: Nd # 215
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 144.242000
- symbol: Nd # 216
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 144.242000
- symbol: Nd # 217
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 144.242000
- symbol: Nd # 218
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 144.242000
- symbol: Nd # 219
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 144.242000
- symbol: Nd # 220
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 144.242000
- symbol: Nd # 221
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 144.242000
- symbol: Nd # 222
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 144.242000
- symbol: Nd # 223
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 144.242000
- symbol: Nd # 224
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 144.242000
poscar_order:
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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.