mp-2980-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 12.5941961800000009, 0.0000000000000000, -0.1374228300000000 ] # a
- [ 0.0000000000000000, 5.2290960399999999, 0.0000000000000000 ] # b
- [ -4.2894784599999998, 0.0000000000000000, 15.7129857499999996 ] # c
points:
- symbol: O # 1
coordinates: [ 0.0000000000000000, 0.1369944900000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.0000000000000000, 0.8630055100000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.3487145500000000, 0.4428922600000000, 0.8261562099999999 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.1512854500000000, 0.9428922600000000, 0.6738437900000001 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.6512854500000000, 0.5571077400000000, 0.1738437900000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.8487145500000000, 0.0571077400000000, 0.3261562100000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.9751249300000000, 0.4097214500000000, 0.8980323600000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.0248750700000000, 0.4097214500000000, 0.6019676400000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.0248750700000000, 0.5902785500000000, 0.1019676400000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.9751249300000000, 0.5902785500000000, 0.3980323600000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.0711231500000000, 0.8795915300000000, 0.9523200000000001 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.9288768500000000, 0.8795915300000000, 0.5476799999999999 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.7511063100000001, 0.5696660700000000, 0.3688582600000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.7488936899999999, 0.0696660700000000, 0.1311417400000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.2488936900000000, 0.4303339300000000, 0.6311417400000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.2511063100000000, 0.9303339300000000, 0.8688582600000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.2074291400000000, 0.5404800400000001, 0.4423262800000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.7925708600000000, 0.5404800400000001, 0.0576737200000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.7925708600000000, 0.4595199600000000, 0.5576737200000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.2074291400000000, 0.4595199600000000, 0.9423262800000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.0711231500000000, 0.1204084700000000, 0.4523200000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.9288768500000000, 0.1204084700000000, 0.0476800000000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.5000000000000000, 0.6369944900000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.5000000000000000, 0.3630055100000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.8487145500000000, 0.9428922600000000, 0.8261562099999999 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.6512854500000000, 0.4428922600000000, 0.6738437900000001 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.1512854500000000, 0.0571077400000000, 0.1738437900000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.3487145500000000, 0.5571077400000000, 0.3261562100000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.4751249300000000, 0.9097214500000000, 0.8980323600000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.5248750700000000, 0.9097214500000000, 0.6019676400000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.5248750700000000, 0.0902785500000000, 0.1019676400000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.4751249300000000, 0.0902785500000000, 0.3980323600000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.5711231500000000, 0.3795915300000000, 0.9523200000000001 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.4288768500000000, 0.3795915300000000, 0.5476799999999999 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.2511063100000000, 0.0696660700000000, 0.3688582600000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.2488936900000000, 0.5696660700000000, 0.1311417400000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.7488936899999999, 0.9303339300000000, 0.6311417400000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.7511063100000001, 0.4303339300000000, 0.8688582600000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.7074291400000000, 0.0404800400000000, 0.4423262800000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.2925708600000000, 0.0404800400000000, 0.0576737200000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.2925708600000000, 0.9595199599999999, 0.5576737200000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.7074291400000000, 0.9595199599999999, 0.9423262800000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.5711231500000000, 0.6204084700000000, 0.4523200000000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.4288768500000000, 0.6204084700000000, 0.0476800000000000 ]
mass: 15.999400
- symbol: Te # 45
coordinates: [ 0.1228379000000000, 0.2730498000000000, 0.7039314800000001 ]
mass: 127.600000
- symbol: Te # 46
coordinates: [ 0.3771621000000000, 0.7730498000000000, 0.7960685199999999 ]
mass: 127.600000
- symbol: Te # 47
coordinates: [ 0.8771620999999999, 0.7269502000000000, 0.2960685200000000 ]
mass: 127.600000
- symbol: Te # 48
coordinates: [ 0.6228379000000001, 0.2269502000000000, 0.2039314800000000 ]
mass: 127.600000
- symbol: Te # 49
coordinates: [ 0.1274016500000000, 0.7168329200000000, 0.8696484300000000 ]
mass: 127.600000
- symbol: Te # 50
coordinates: [ 0.8725983500000000, 0.7168329200000000, 0.6303515700000000 ]
mass: 127.600000
- symbol: Te # 51
coordinates: [ 0.8725983500000000, 0.2831670800000000, 0.1303515700000000 ]
mass: 127.600000
- symbol: Te # 52
coordinates: [ 0.1274016500000000, 0.2831670800000000, 0.3696484300000000 ]
mass: 127.600000
- symbol: Te # 53
coordinates: [ 0.6228379000000001, 0.7730498000000000, 0.7039314800000001 ]
mass: 127.600000
- symbol: Te # 54
coordinates: [ 0.8771620999999999, 0.2730498000000000, 0.7960685199999999 ]
mass: 127.600000
- symbol: Te # 55
coordinates: [ 0.3771621000000000, 0.2269502000000000, 0.2960685200000000 ]
mass: 127.600000
- symbol: Te # 56
coordinates: [ 0.1228379000000000, 0.7269502000000000, 0.2039314800000000 ]
mass: 127.600000
- symbol: Te # 57
coordinates: [ 0.6274016500000000, 0.2168329200000000, 0.8696484300000000 ]
mass: 127.600000
- symbol: Te # 58
coordinates: [ 0.3725983500000000, 0.2168329200000000, 0.6303515700000000 ]
mass: 127.600000
- symbol: Te # 59
coordinates: [ 0.3725983500000000, 0.7831670800000000, 0.1303515700000000 ]
mass: 127.600000
- symbol: Te # 60
coordinates: [ 0.6274016500000000, 0.7831670800000000, 0.3696484300000000 ]
mass: 127.600000
- symbol: Pr # 61
coordinates: [ 0.1181152700000000, 0.7439409400000000, 0.5376673199999999 ]
mass: 140.907650
- symbol: Pr # 62
coordinates: [ 0.3818847300000000, 0.2439409400000000, 0.9623326800000001 ]
mass: 140.907650
- symbol: Pr # 63
coordinates: [ 0.8818847300000000, 0.2560590600000000, 0.4623326800000000 ]
mass: 140.907650
- symbol: Pr # 64
coordinates: [ 0.6181152700000000, 0.7560590600000000, 0.0376673200000000 ]
mass: 140.907650
- symbol: Pr # 65
coordinates: [ 0.6181152700000000, 0.2439409400000000, 0.5376673199999999 ]
mass: 140.907650
- symbol: Pr # 66
coordinates: [ 0.8818847300000000, 0.7439409400000000, 0.9623326800000001 ]
mass: 140.907650
- symbol: Pr # 67
coordinates: [ 0.3818847300000000, 0.7560590600000000, 0.4623326800000000 ]
mass: 140.907650
- symbol: Pr # 68
coordinates: [ 0.1181152700000000, 0.2560590600000000, 0.0376673200000000 ]
mass: 140.907650
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
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.