mp-7423-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.2894416399999997, 0.0000000000000000, 0.0161052600000000 ] # a
- [ 0.0000000000000000, 6.0853012900000003, 0.0000000000000000 ] # b
- [ -5.2085679499999999, 0.0000000000000000, 13.6351734300000000 ] # c
points:
- symbol: O # 1
coordinates: [ 0.0224822400000000, 0.8033355800000000, 0.4796572800000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.9775177600000000, 0.3033355800000000, 0.0203427200000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.9775177600000000, 0.1966644200000000, 0.5203427200000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.0224822400000000, 0.6966644200000000, 0.9796572800000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.2496386800000000, 0.0449952700000000, 0.4041871300000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.7503613200000000, 0.5449952700000000, 0.0958128700000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.7503613200000000, 0.9550047300000000, 0.5958128700000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.2496386800000000, 0.4550047300000000, 0.9041871300000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.3320847800000000, 0.6507462000000001, 0.3303901300000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.6679152200000000, 0.1507462000000000, 0.1696098700000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.6679152200000000, 0.3492538000000000, 0.6696098700000001 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.3320847800000000, 0.8492537999999999, 0.8303901299999999 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1202946900000000, 0.4502576700000000, 0.4101759000000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8797053100000000, 0.9502576700000001, 0.0898241000000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.8797053100000000, 0.5497423299999999, 0.5898241000000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.1202946900000000, 0.0497423300000000, 0.9101759000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3132857300000000, 0.5302723100000000, 0.6731174800000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6867142700000000, 0.0302723100000000, 0.8268825200000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6867142700000000, 0.4697276900000000, 0.3268825200000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.3132857300000000, 0.9697276900000000, 0.1731174800000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.6457071000000000, 0.5302545500000000, 0.8409840900000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.3542929000000000, 0.0302545500000000, 0.6590159100000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.3542929000000000, 0.4697454500000000, 0.1590159100000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.6457071000000000, 0.9697454500000000, 0.3409840900000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.4106441200000000, 0.8034585700000000, 0.0190672300000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.5893558800000001, 0.3034585700000000, 0.4809327700000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.5893558800000001, 0.1965414300000000, 0.9809327700000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.4106441200000000, 0.6965414300000000, 0.5190672300000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.9683917500000000, 0.7026843900000000, 0.7880690700000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.0316082500000000, 0.2026843900000000, 0.7119309300000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.0316082500000000, 0.2973156100000000, 0.2119309300000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.9683917500000000, 0.7973156100000000, 0.2880690700000000 ]
mass: 15.999400
- symbol: Sm # 33
coordinates: [ 0.8964386000000000, 0.3150925000000000, 0.8339272700000000 ]
mass: 150.360000
- symbol: Sm # 34
coordinates: [ 0.1035614000000000, 0.8150925000000000, 0.6660727300000000 ]
mass: 150.360000
- symbol: Sm # 35
coordinates: [ 0.1035614000000000, 0.6849075000000000, 0.1660727300000000 ]
mass: 150.360000
- symbol: Sm # 36
coordinates: [ 0.8964386000000000, 0.1849075000000000, 0.3339272700000000 ]
mass: 150.360000
- symbol: Sm # 37
coordinates: [ 0.6626525400000000, 0.6993161600000000, 0.4465204500000000 ]
mass: 150.360000
- symbol: Sm # 38
coordinates: [ 0.3373474600000000, 0.1993161600000000, 0.0534795500000000 ]
mass: 150.360000
- symbol: Sm # 39
coordinates: [ 0.3373474600000000, 0.3006838400000000, 0.5534795500000000 ]
mass: 150.360000
- symbol: Sm # 40
coordinates: [ 0.6626525400000000, 0.8006838400000000, 0.9465204500000000 ]
mass: 150.360000
- symbol: Sm # 41
coordinates: [ 0.5959080000000000, 0.7401126800000000, 0.2014724500000000 ]
mass: 150.360000
- symbol: Sm # 42
coordinates: [ 0.4040920000000000, 0.2401126800000000, 0.2985275500000000 ]
mass: 150.360000
- symbol: Sm # 43
coordinates: [ 0.4040920000000000, 0.2598873200000000, 0.7985275500000000 ]
mass: 150.360000
- symbol: Sm # 44
coordinates: [ 0.5959080000000000, 0.7598873200000000, 0.7014724500000000 ]
mass: 150.360000
- symbol: Re # 45
coordinates: [ 0.1793919000000000, 0.7540210500000000, 0.9092041300000000 ]
mass: 186.207000
- symbol: Re # 46
coordinates: [ 0.8206081000000000, 0.2540210500000000, 0.5907958700000000 ]
mass: 186.207000
- symbol: Re # 47
coordinates: [ 0.8206081000000000, 0.2459789500000000, 0.0907958700000000 ]
mass: 186.207000
- symbol: Re # 48
coordinates: [ 0.1793919000000000, 0.7459789500000000, 0.4092041300000000 ]
mass: 186.207000
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
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.