Materials id 42458 / SrAl3P2(HO2)7 / R3m (160)

Phonon band structure

../../_images/mp-42458-band.png

Phonon DOS

../../_images/mp-42458-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-42458-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [     7.1291501200000003,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -3.5645750700000001,     6.1740251199999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    15.6185022100000008 ] # c
points:
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  mass: 26.981539
- symbol: Al # 2
  coordinates: [  0.4985816600000000,  0.5014183400000000,  0.4996119200000000 ]
  mass: 26.981539
- symbol: Al # 3
  coordinates: [  0.0028366900000000,  0.5014183400000000,  0.4996119200000000 ]
  mass: 26.981539
- symbol: Al # 4
  coordinates: [  0.1652483300000000,  0.3304966500000000,  0.8329452500000000 ]
  mass: 26.981539
- symbol: Al # 5
  coordinates: [  0.1652483300000000,  0.8347516699999999,  0.8329452500000000 ]
  mass: 26.981539
- symbol: Al # 6
  coordinates: [  0.6695033500000001,  0.8347516699999999,  0.8329452500000000 ]
  mass: 26.981539
- symbol: Al # 7
  coordinates: [  0.8319149900000000,  0.6638299800000000,  0.1662785900000000 ]
  mass: 26.981539
- symbol: Al # 8
  coordinates: [  0.8319149900000000,  0.1680850100000000,  0.1662785900000000 ]
  mass: 26.981539
- symbol: Al # 9
  coordinates: [  0.3361700200000000,  0.1680850100000000,  0.1662785900000000 ]
  mass: 26.981539
- symbol: H  # 10
  coordinates: [  0.4689685300000000,  0.9379370500000000,  0.2243543700000000 ]
  mass: 1.007940
- symbol: H  # 11
  coordinates: [  0.4689685300000000,  0.5310314699999999,  0.2243543700000000 ]
  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.6199350000000000,  0.8099675100000000,  0.1040924600000000 ]
  mass: 1.007940
- symbol: H  # 13
  coordinates: [  0.0620629500000000,  0.5310314699999999,  0.2243543700000000 ]
  mass: 1.007940
- symbol: H  # 14
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1453444600000000 ]
  mass: 1.007940
- symbol: H  # 15
  coordinates: [  0.1900324900000000,  0.3800650000000000,  0.1040924600000000 ]
  mass: 1.007940
- symbol: H  # 16
  coordinates: [  0.1900324900000000,  0.8099675100000000,  0.1040924600000000 ]
  mass: 1.007940
- symbol: H  # 17
  coordinates: [  0.1356351900000000,  0.2712703900000000,  0.5576877000000000 ]
  mass: 1.007940
- symbol: H  # 18
  coordinates: [  0.1356351900000000,  0.8643648100000000,  0.5576877000000000 ]
  mass: 1.007940
- symbol: H  # 19
  coordinates: [  0.2866016700000000,  0.1433008400000000,  0.4374257900000000 ]
  mass: 1.007940
- symbol: H  # 20
  coordinates: [  0.7287296100000000,  0.8643648100000000,  0.5576877000000000 ]
  mass: 1.007940
- symbol: H  # 21
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4786777900000000 ]
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- symbol: H  # 22
  coordinates: [  0.8566991600000000,  0.7133983300000000,  0.4374257900000000 ]
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- symbol: H  # 23
  coordinates: [  0.8566991600000000,  0.1433008400000000,  0.4374257900000000 ]
  mass: 1.007940
- symbol: H  # 24
  coordinates: [  0.8023018600000000,  0.6046037200000000,  0.8910210300000000 ]
  mass: 1.007940
- symbol: H  # 25
  coordinates: [  0.8023018600000000,  0.1976981400000000,  0.8910210300000000 ]
  mass: 1.007940
- symbol: H  # 26
  coordinates: [  0.9532683300000000,  0.4766341700000000,  0.7707591200000000 ]
  mass: 1.007940
- symbol: H  # 27
  coordinates: [  0.3953962800000000,  0.1976981400000000,  0.8910210300000000 ]
  mass: 1.007940
- symbol: H  # 28
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8120111300000000 ]
  mass: 1.007940
- symbol: H  # 29
  coordinates: [  0.5233658300000000,  0.0467316700000000,  0.7707591200000000 ]
  mass: 1.007940
- symbol: H  # 30
  coordinates: [  0.5233658300000000,  0.4766341700000000,  0.7707591200000000 ]
  mass: 1.007940
- symbol: O  # 31
  coordinates: [  0.4517124700000000,  0.9034249300000000,  0.3843568200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4517124700000000,  0.5482875300000000,  0.3843568200000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0965750700000000,  0.5482875300000000,  0.3843568200000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2516860100000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5426578399999999,  0.4573421600000000,  0.1978591200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5426578399999999,  0.0853156900000000,  0.1978591200000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.7562140899999999,  0.8781070399999999,  0.1365512900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.9146843099999999,  0.4573421600000000,  0.1978591200000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1218929600000000,  0.2437859100000000,  0.1365512900000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.1218929600000000,  0.8781070399999999,  0.1365512900000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0798925300000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.5705508500000001,  0.7852754300000000,  0.9498522500000000 ]
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- symbol: O  # 43
  coordinates: [  0.2147245700000000,  0.4294491500000000,  0.9498522500000000 ]
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- symbol: O  # 44
  coordinates: [  0.2147245700000000,  0.7852754300000000,  0.9498522500000000 ]
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- symbol: O  # 45
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  coordinates: [  0.1183791400000000,  0.8816208600000000,  0.7176901600000000 ]
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  coordinates: [  0.2093245100000000,  0.7906754900000000,  0.5311924500000000 ]
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- symbol: O  # 50
  coordinates: [  0.2093245100000000,  0.4186490300000000,  0.5311924500000000 ]
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- symbol: O  # 51
  coordinates: [  0.4228807600000000,  0.2114403700000000,  0.4698846200000000 ]
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- symbol: O  # 52
  coordinates: [  0.5813509700000000,  0.7906754900000000,  0.5311924500000000 ]
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- symbol: O  # 53
  coordinates: [  0.7885596300000000,  0.5771192400000000,  0.4698846200000000 ]
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- symbol: O  # 54
  coordinates: [  0.7885596300000000,  0.2114403700000000,  0.4698846200000000 ]
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- symbol: O  # 55
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- symbol: O  # 56
  coordinates: [  0.2372175100000000,  0.1186087600000000,  0.2831855800000000 ]
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- symbol: O  # 57
  coordinates: [  0.8813912400000000,  0.7627824900000000,  0.2831855800000000 ]
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- symbol: O  # 58
  coordinates: [  0.8813912400000000,  0.1186087600000000,  0.2831855800000000 ]
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- symbol: O  # 59
  coordinates: [  0.7850458100000000,  0.5700916000000000,  0.0510234900000000 ]
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- symbol: O  # 60
  coordinates: [  0.7850458100000000,  0.2149541900000000,  0.0510234900000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.4299084000000000,  0.2149541900000000,  0.0510234900000000 ]
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- symbol: O  # 62
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9183526800000000 ]
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- symbol: O  # 63
  coordinates: [  0.8759911800000000,  0.1240088200000000,  0.8645257800000000 ]
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- symbol: O  # 64
  coordinates: [  0.8759911800000000,  0.7519823600000000,  0.8645257800000000 ]
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  coordinates: [  0.2480176400000000,  0.1240088200000000,  0.8645257800000000 ]
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- symbol: O  # 72
  coordinates: [  0.5480579000000000,  0.4519421000000000,  0.6165189200000000 ]
  mass: 15.999400
- symbol: P  # 73
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3515653100000000 ]
  mass: 30.973762
- symbol: P  # 74
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9780446400000000 ]
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- symbol: P  # 75
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- symbol: P  # 77
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- symbol: P  # 78
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6447113100000000 ]
  mass: 30.973762
- symbol: Sr # 79
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6664324300000000 ]
  mass: 87.620000
- symbol: Sr # 80
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9997657599999999 ]
  mass: 87.620000
- symbol: Sr # 81
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3330990900000000 ]
  mass: 87.620000
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
- 81

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