mp-3457-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.7086937100000004, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 12.6669776899999995, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 8.9362065000000008 ] # c
points:
- symbol: O # 1
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mass: 15.999400
- symbol: O # 2
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mass: 15.999400
- symbol: O # 3
coordinates: [ 0.1714739900000000, 0.1298562900000000, 0.1006979400000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.6714739900000000, 0.3701437100000000, 0.3993020600000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.6714739900000000, 0.1298562900000000, 0.3993020600000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.1714739900000000, 0.3701437100000000, 0.1006979400000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.8285260100000000, 0.8701437100000000, 0.8993020600000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.3285260100000000, 0.6298562900000000, 0.6006979400000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.7687654000000000, 0.7500000000000000, 0.4428015800000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.2687654000000000, 0.7500000000000000, 0.0571984200000000 ]
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- symbol: O # 11
coordinates: [ 0.7312346000000000, 0.2500000000000000, 0.9428015800000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.2312346000000000, 0.2500000000000000, 0.5571984200000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.4751135000000000, 0.1526980500000000, 0.9375041400000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.9751135000000000, 0.3473019500000000, 0.5624958600000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.0248865000000000, 0.8473019500000000, 0.4375041400000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.5248865000000000, 0.6526980500000000, 0.0624958600000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.5248865000000000, 0.8473019500000000, 0.0624958600000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.0248865000000000, 0.6526980500000000, 0.4375041400000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.9751135000000000, 0.1526980500000000, 0.5624958600000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.3887717900000000, 0.9917159600000000, 0.8205852400000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.4751135000000000, 0.3473019500000000, 0.9375041400000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.9585938400000000, 0.7500000000000000, 0.6714245500000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.0414061600000000, 0.2500000000000000, 0.3285754500000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.5414061600000000, 0.2500000000000000, 0.1714245500000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.3439876100000000, 0.3796849400000000, 0.3390560300000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.8439876100000000, 0.1203150600000000, 0.1609439700000000 ]
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- symbol: O # 27
coordinates: [ 0.1560123900000000, 0.6203150600000000, 0.8390560300000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.6560123900000000, 0.8796849400000000, 0.6609439700000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.6560123900000000, 0.6203150600000000, 0.6609439700000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.1560123900000000, 0.8796849400000000, 0.8390560300000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.8439876100000000, 0.3796849400000000, 0.1609439700000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.3439876100000000, 0.1203150600000000, 0.3390560300000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.6672214600000000, 0.4703863300000000, 0.8441721000000000 ]
mass: 15.999400
- symbol: O # 34
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mass: 15.999400
- symbol: O # 35
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mass: 15.999400
- symbol: O # 36
coordinates: [ 0.3327785400000000, 0.9703863300000000, 0.1558279000000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.3327785400000000, 0.5296136700000000, 0.1558279000000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.8327785400000000, 0.9703863300000000, 0.3441721000000000 ]
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- symbol: O # 39
coordinates: [ 0.1672214600000000, 0.4703863300000000, 0.6558279000000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.6672214600000000, 0.0296136700000000, 0.8441721000000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.5059825100000001, 0.3633570900000000, 0.6519740100000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.0059825100000000, 0.1366429100000000, 0.8480259900000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.9940174899999999, 0.6366429100000000, 0.1519740100000000 ]
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- symbol: O # 44
coordinates: [ 0.4940174900000000, 0.8633570900000000, 0.3480259900000000 ]
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- symbol: O # 45
coordinates: [ 0.4940174900000000, 0.6366429100000000, 0.3480259900000000 ]
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- symbol: O # 46
coordinates: [ 0.9940174899999999, 0.8633570900000000, 0.1519740100000000 ]
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- symbol: O # 47
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mass: 15.999400
- symbol: O # 48
coordinates: [ 0.5059825100000001, 0.1366429100000000, 0.6519740100000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.3887717900000000, 0.5082840400000000, 0.8205852400000000 ]
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- symbol: O # 50
coordinates: [ 0.8887717900000000, 0.9917159600000000, 0.6794147600000000 ]
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- symbol: O # 51
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- symbol: O # 52
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mass: 15.999400
- symbol: O # 53
coordinates: [ 0.6112282100000000, 0.4917159600000000, 0.1794147600000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.1112282100000000, 0.0082840400000000, 0.3205852400000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.8887717900000000, 0.5082840400000000, 0.6794147600000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.4585938400000000, 0.7500000000000000, 0.8285754500000000 ]
mass: 15.999400
- symbol: P # 57
coordinates: [ 0.9260165600000000, 0.7500000000000000, 0.5089681700000001 ]
mass: 30.973762
- symbol: P # 58
coordinates: [ 0.4260165600000000, 0.7500000000000000, 0.9910318299999999 ]
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- symbol: P # 59
coordinates: [ 0.5739834400000000, 0.2500000000000000, 0.0089681700000000 ]
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- symbol: P # 60
coordinates: [ 0.0739834400000000, 0.2500000000000000, 0.4910318300000000 ]
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- symbol: P # 61
coordinates: [ 0.5098440000000000, 0.0820215200000000, 0.7972352700000001 ]
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- symbol: P # 62
coordinates: [ 0.0098440000000000, 0.4179784800000000, 0.7027647299999999 ]
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- symbol: P # 63
coordinates: [ 0.9901560000000000, 0.9179784800000000, 0.2972352700000000 ]
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- symbol: P # 64
coordinates: [ 0.4901560000000000, 0.5820215200000000, 0.2027647300000000 ]
mass: 30.973762
- symbol: P # 65
coordinates: [ 0.4901560000000000, 0.9179784800000000, 0.2027647300000000 ]
mass: 30.973762
- symbol: P # 66
coordinates: [ 0.9901560000000000, 0.5820215200000000, 0.2972352700000000 ]
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- symbol: P # 67
coordinates: [ 0.0098440000000000, 0.0820215200000000, 0.7027647299999999 ]
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coordinates: [ 0.5098440000000000, 0.4179784800000000, 0.7972352700000001 ]
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- symbol: P # 72
coordinates: [ 0.7418659399999999, 0.4295022900000000, 0.2738621600000000 ]
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- symbol: P # 73
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- symbol: P # 76
coordinates: [ 0.2581340600000000, 0.5704977100000000, 0.7261378400000000 ]
mass: 30.973762
- symbol: Er # 77
coordinates: [ 0.5198967200000000, 0.7500000000000000, 0.5562418200000000 ]
mass: 167.259000
- symbol: Er # 78
coordinates: [ 0.0198967200000000, 0.7500000000000000, 0.9437581800000000 ]
mass: 167.259000
- symbol: Er # 79
coordinates: [ 0.9801032800000000, 0.2500000000000000, 0.0562418200000000 ]
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- symbol: Er # 80
coordinates: [ 0.4801032800000000, 0.2500000000000000, 0.4437581800000000 ]
mass: 167.259000
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
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
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.