mp-31114-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.7377803899999993, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 10.9514745300000005, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 5.3549640199999997 ] # c
points:
- symbol: O # 1
coordinates: [ 0.5000000000000000, 0.2835541800000000, 0.1665984600000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.5000000000000000, 0.7164458200000000, 0.6665984600000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.5000000000000000, 0.4628641400000000, 0.6526184800000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.5000000000000000, 0.5371358600000000, 0.1526184800000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.3398184200000000, 0.9833560500000000, 0.7021793200000001 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.6601815800000000, 0.0166439500000000, 0.2021793200000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.6601815800000000, 0.9833560500000000, 0.7021793200000001 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.3398184200000000, 0.0166439500000000, 0.2021793200000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.6594869300000000, 0.7640165000000000, 0.1875150500000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.3405130700000000, 0.2359835000000000, 0.6875150500000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.3405130700000000, 0.7640165000000000, 0.1875150500000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.6594869300000000, 0.2359835000000000, 0.6875150500000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.0000000000000000, 0.7835541800000000, 0.1665984600000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.0000000000000000, 0.2164458200000000, 0.6665984600000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.0000000000000000, 0.9628641400000000, 0.6526184800000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.0000000000000000, 0.0371358600000000, 0.1526184800000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.8398184200000000, 0.4833560500000000, 0.7021793200000001 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.1601815800000000, 0.5166439500000000, 0.2021793200000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.1601815800000000, 0.4833560500000000, 0.7021793200000001 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.8398184200000000, 0.5166439500000000, 0.2021793200000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.1594869300000000, 0.2640165000000000, 0.1875150500000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.8405130700000000, 0.7359835000000000, 0.6875150500000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.8405130700000000, 0.2640165000000000, 0.1875150500000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.1594869300000000, 0.7359835000000000, 0.6875150500000000 ]
mass: 15.999400
- symbol: Ga # 25
coordinates: [ 0.5000000000000000, 0.3070397900000000, 0.5058153600000000 ]
mass: 69.723000
- symbol: Ga # 26
coordinates: [ 0.5000000000000000, 0.6929602100000000, 0.0058153600000000 ]
mass: 69.723000
- symbol: Ga # 27
coordinates: [ 0.0000000000000000, 0.8070397900000000, 0.5058153600000000 ]
mass: 69.723000
- symbol: Ga # 28
coordinates: [ 0.0000000000000000, 0.1929602100000000, 0.0058153600000000 ]
mass: 69.723000
- symbol: Ho # 29
coordinates: [ 0.5000000000000000, 0.1020100400000000, 0.9269797900000000 ]
mass: 164.930320
- symbol: Ho # 30
coordinates: [ 0.5000000000000000, 0.8979899600000000, 0.4269797900000000 ]
mass: 164.930320
- symbol: Ho # 31
coordinates: [ 0.1928790800000000, 0.8950501900000000, 0.9761695800000000 ]
mass: 164.930320
- symbol: Ho # 32
coordinates: [ 0.8071209200000000, 0.1049498100000000, 0.4761695800000000 ]
mass: 164.930320
- symbol: Ho # 33
coordinates: [ 0.8071209200000000, 0.8950501900000000, 0.9761695800000000 ]
mass: 164.930320
- symbol: Ho # 34
coordinates: [ 0.1928790800000000, 0.1049498100000000, 0.4761695800000000 ]
mass: 164.930320
- symbol: Ho # 35
coordinates: [ 0.0000000000000000, 0.6020100400000000, 0.9269797900000000 ]
mass: 164.930320
- symbol: Ho # 36
coordinates: [ 0.0000000000000000, 0.3979899600000000, 0.4269797900000000 ]
mass: 164.930320
- symbol: Ho # 37
coordinates: [ 0.6928790800000000, 0.3950501900000000, 0.9761695800000000 ]
mass: 164.930320
- symbol: Ho # 38
coordinates: [ 0.3071209200000000, 0.6049498100000000, 0.4761695800000000 ]
mass: 164.930320
- symbol: Ho # 39
coordinates: [ 0.3071209200000000, 0.3950501900000000, 0.9761695800000000 ]
mass: 164.930320
- symbol: Ho # 40
coordinates: [ 0.6928790800000000, 0.6049498100000000, 0.4761695800000000 ]
mass: 164.930320
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
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.