mp-6698-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 21.9998609999999992, 0.0000000000000000, -0.0782700700000000 ] # a
- [ 0.0000000000000000, 6.7302000000000000, 0.0000000000000000 ] # b
- [ -2.1135954400000001, 0.0000000000000000, 6.7030181300000002 ] # c
points:
- symbol: O # 1
coordinates: [ 0.9470638500000000, 0.0149681600000000, 0.2851891200000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.5529361500000000, 0.5149681600000000, 0.2148108800000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.5529361500000000, 0.4850318400000000, 0.7148108800000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.9470638500000000, 0.9850318400000000, 0.7851891200000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.9647357000000000, 0.2783013400000000, 0.0695822400000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.5352643000000000, 0.7783013400000000, 0.4304177600000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.5352643000000000, 0.2216986600000000, 0.9304177600000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.9647357000000000, 0.7216986600000000, 0.5695822400000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.6711198400000000, 0.3133960600000000, 0.8609389500000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.8288801600000000, 0.8133960600000000, 0.6390610500000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.8288801600000000, 0.1866039400000000, 0.1390610500000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.6711198400000000, 0.6866039400000000, 0.3609389500000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.6457630000000000, 0.0160146800000000, 0.1751470600000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8542370000000000, 0.5160146799999999, 0.3248529400000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.8542370000000000, 0.4839853200000000, 0.8248529400000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.6457630000000000, 0.9839853200000001, 0.6751470600000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.6526871700000000, 0.6853006200000000, 0.0035605900000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.8473128300000000, 0.1853006200000000, 0.4964394100000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.8473128300000000, 0.8146993800000000, 0.9964394100000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.6526871700000000, 0.3146993800000000, 0.5035605900000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.7525667600000000, 0.8540912300000000, 0.2227188300000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.7474332400000000, 0.3540912300000000, 0.2772811700000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.7474332400000000, 0.6459087700000000, 0.7772811700000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.7525667600000000, 0.1459087700000000, 0.7227188300000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.4470638500000000, 0.5149681600000000, 0.2851891200000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.0529361500000000, 0.0149681600000000, 0.2148108800000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.0529361500000000, 0.9850318400000000, 0.7148108800000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.4470638500000000, 0.4850318400000000, 0.7851891200000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.4647357000000000, 0.7783013400000000, 0.0695822400000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.0352643000000000, 0.2783013400000000, 0.4304177600000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.0352643000000000, 0.7216986600000000, 0.9304177600000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.4647357000000000, 0.2216986600000000, 0.5695822400000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.1711198400000000, 0.8133960600000000, 0.8609389500000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.3288801600000000, 0.3133960600000000, 0.6390610500000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.3288801600000000, 0.6866039400000000, 0.1390610500000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.1711198400000000, 0.1866039400000000, 0.3609389500000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.1457630000000000, 0.5160146799999999, 0.1751470600000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.3542370000000000, 0.0160146800000000, 0.3248529400000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.3542370000000000, 0.9839853200000001, 0.8248529400000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.1457630000000000, 0.4839853200000000, 0.6751470600000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.1526871700000000, 0.1853006200000000, 0.0035605900000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.3473128300000000, 0.6853006200000000, 0.4964394100000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.3473128300000000, 0.3146993800000000, 0.9964394100000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.1526871700000000, 0.8146993800000000, 0.5035605900000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.2525667600000000, 0.3540912300000000, 0.2227188300000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.2474332400000000, 0.8540912300000000, 0.2772811700000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.2474332400000000, 0.1459087700000000, 0.7772811700000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.2525667600000000, 0.6459087700000000, 0.7227188300000000 ]
mass: 15.999400
- symbol: P # 49
coordinates: [ 0.5000000000000000, 0.6421862300000000, 0.2500000000000000 ]
mass: 30.973762
- symbol: P # 50
coordinates: [ 0.5000000000000000, 0.3578137700000000, 0.7500000000000000 ]
mass: 30.973762
- symbol: P # 51
coordinates: [ 0.6817364800000000, 0.1810882600000000, 0.6926695800000000 ]
mass: 30.973762
- symbol: P # 52
coordinates: [ 0.8182635200000000, 0.6810882600000000, 0.8073304200000000 ]
mass: 30.973762
- symbol: P # 53
coordinates: [ 0.8182635200000000, 0.3189117400000000, 0.3073304200000000 ]
mass: 30.973762
- symbol: P # 54
coordinates: [ 0.6817364800000000, 0.8189117400000000, 0.1926695800000000 ]
mass: 30.973762
- symbol: P # 55
coordinates: [ 0.0000000000000000, 0.1421862300000000, 0.2500000000000000 ]
mass: 30.973762
- symbol: P # 56
coordinates: [ 0.0000000000000000, 0.8578137700000000, 0.7500000000000000 ]
mass: 30.973762
- symbol: P # 57
coordinates: [ 0.1817364800000000, 0.6810882600000000, 0.6926695800000000 ]
mass: 30.973762
- symbol: P # 58
coordinates: [ 0.3182635200000000, 0.1810882600000000, 0.8073304200000000 ]
mass: 30.973762
- symbol: P # 59
coordinates: [ 0.3182635200000000, 0.8189117400000000, 0.3073304200000000 ]
mass: 30.973762
- symbol: P # 60
coordinates: [ 0.1817364800000000, 0.3189117400000000, 0.1926695800000000 ]
mass: 30.973762
- symbol: Cu # 61
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 63.546000
- symbol: Cu # 62
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 63.546000
- symbol: Cu # 63
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 63.546000
- symbol: Cu # 64
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 63.546000
- symbol: Th # 65
coordinates: [ 0.8604061200000001, 0.1437850100000000, 0.8471471300000000 ]
mass: 232.038060
- symbol: Th # 66
coordinates: [ 0.6395938799999999, 0.6437850100000000, 0.6528528700000000 ]
mass: 232.038060
- symbol: Th # 67
coordinates: [ 0.6395938799999999, 0.3562149900000000, 0.1528528700000000 ]
mass: 232.038060
- symbol: Th # 68
coordinates: [ 0.8604061200000001, 0.8562149900000000, 0.3471471300000000 ]
mass: 232.038060
- symbol: Th # 69
coordinates: [ 0.3604061200000000, 0.6437850100000000, 0.8471471300000000 ]
mass: 232.038060
- symbol: Th # 70
coordinates: [ 0.1395938800000000, 0.1437850100000000, 0.6528528700000000 ]
mass: 232.038060
- symbol: Th # 71
coordinates: [ 0.1395938800000000, 0.8562149900000000, 0.1528528700000000 ]
mass: 232.038060
- symbol: Th # 72
coordinates: [ 0.3604061200000000, 0.3562149900000000, 0.3471471300000000 ]
mass: 232.038060
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
- 69
- 70
- 71
- 72
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.