Materials id 3457 / ErP5O14 / bdt

Phonon band structure

../../_images/mp-3457-band.png

Phonon DOS

../../_images/mp-3457-dos.png

Thermal properties at constant volume

../../_images/mp-3457-tprops.png

POSCAR.yaml

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
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- symbol: O  # 3
  coordinates: [  0.1714739900000000,  0.1298562900000000,  0.1006979400000000 ]
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- 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 ]
  mass: 15.999400
- 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 ]
  mass: 15.999400
- 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
  coordinates: [  0.1672214600000000,  0.0296136700000000,  0.6558279000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8327785400000000,  0.5296136700000000,  0.3441721000000000 ]
  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 ]
  mass: 15.999400
- 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 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.4940174900000000,  0.8633570900000000,  0.3480259900000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.4940174900000000,  0.6366429100000000,  0.3480259900000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.9940174899999999,  0.8633570900000000,  0.1519740100000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.0059825100000000,  0.3633570900000000,  0.8480259900000000 ]
  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 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.8887717900000000,  0.9917159600000000,  0.6794147600000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.1112282100000000,  0.4917159600000000,  0.3205852400000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.6112282100000000,  0.0082840400000000,  0.1794147600000000 ]
  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 ]
  mass: 30.973762
- symbol: P  # 59
  coordinates: [  0.5739834400000000,  0.2500000000000000,  0.0089681700000000 ]
  mass: 30.973762
- symbol: P  # 60
  coordinates: [  0.0739834400000000,  0.2500000000000000,  0.4910318300000000 ]
  mass: 30.973762
- 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 ]
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- symbol: P  # 65
  coordinates: [  0.4901560000000000,  0.9179784800000000,  0.2027647300000000 ]
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  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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- symbol: P  # 68
  coordinates: [  0.5098440000000000,  0.4179784800000000,  0.7972352700000001 ]
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- symbol: P  # 69
  coordinates: [  0.2581340600000000,  0.9295022900000000,  0.7261378400000000 ]
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- symbol: P  # 70
  coordinates: [  0.7581340600000001,  0.5704977100000000,  0.7738621600000000 ]
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- symbol: P  # 71
  coordinates: [  0.2418659400000000,  0.0704977100000000,  0.2261378400000000 ]
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- symbol: P  # 72
  coordinates: [  0.7418659399999999,  0.4295022900000000,  0.2738621600000000 ]
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- symbol: P  # 73
  coordinates: [  0.7418659399999999,  0.0704977100000000,  0.2738621600000000 ]
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- symbol: P  # 74
  coordinates: [  0.2418659400000000,  0.4295022900000000,  0.2261378400000000 ]
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- symbol: P  # 75
  coordinates: [  0.7581340600000001,  0.9295022900000000,  0.7738621600000000 ]
  mass: 30.973762
- 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 ]
  mass: 167.259000
- 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

Citation

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.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.

license