Pbca (61)¶

Date page updated: 2018-4-17
Space group type: Pbca (61) / -P 2ac 2ab
Number of formula units (Z): 4
Phonon raw data: mp-29743-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-29743/
Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.
POSCAR.yaml¶

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [    11.1035096400000004,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.1492622699999995,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.1733320799999998 ] # c
points:
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  mass: 15.999400
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- symbol: O  # 3
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- symbol: O  # 4
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- symbol: O  # 5
  coordinates: [  0.8425987200000000,  0.0328633100000000,  0.0707944500000000 ]
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- symbol: O  # 6
  coordinates: [  0.3425987200000000,  0.4671366900000000,  0.9292055500000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.1574012800000000,  0.5328633100000000,  0.4292055500000000 ]
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- symbol: O  # 8
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- symbol: O  # 9
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- symbol: O  # 10
  coordinates: [  0.5866250400000000,  0.3693573000000000,  0.8905162100000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.9133749600000000,  0.6306427000000000,  0.3905162100000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.4133749600000000,  0.8693573000000000,  0.6094837900000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.9133749600000000,  0.8693573000000000,  0.8905162100000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.4133749600000000,  0.6306427000000000,  0.1094837900000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.0866250400000000,  0.3693573000000000,  0.6094837900000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.5866250400000000,  0.1306427000000000,  0.3905162100000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.0676493800000000,  0.6211119899999999,  0.6303076900000000 ]
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- symbol: O  # 18
  coordinates: [  0.5676493800000000,  0.8788880100000001,  0.3696923100000000 ]
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- symbol: O  # 19
  coordinates: [  0.9323506200000000,  0.1211119900000000,  0.8696923100000000 ]
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- symbol: O  # 20
  coordinates: [  0.4323506200000000,  0.3788880100000000,  0.1303076900000000 ]
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- symbol: O  # 21
  coordinates: [  0.9323506200000000,  0.3788880100000000,  0.3696923100000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.4323506200000000,  0.1211119900000000,  0.6303076900000000 ]
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- symbol: O  # 23
  coordinates: [  0.0676493800000000,  0.8788880100000001,  0.1303076900000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.5676493800000000,  0.6211119899999999,  0.8696923100000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.1133892100000000,  0.1686479500000000,  0.3616561600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.6133892100000000,  0.3313520500000000,  0.6383438400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8866107900000000,  0.6686479500000000,  0.1383438400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3866107900000000,  0.8313520500000000,  0.8616561600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8866107900000000,  0.8313520500000000,  0.6383438400000000 ]
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- symbol: O  # 30
  coordinates: [  0.3866107900000000,  0.6686479500000000,  0.3616561600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1133892100000000,  0.3313520500000000,  0.8616561600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6133892100000000,  0.1686479500000000,  0.1383438400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1139603900000000,  0.6600562400000000,  0.8725660200000001 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6139603900000000,  0.8399437600000000,  0.1274339800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8860396100000000,  0.1600562400000000,  0.6274339799999999 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.3860396100000000,  0.3399437600000000,  0.3725660200000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.8860396100000000,  0.3399437600000000,  0.1274339800000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3860396100000000,  0.1600562400000000,  0.8725660200000001 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1139603900000000,  0.8399437600000000,  0.3725660200000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6139603900000000,  0.6600562400000000,  0.6274339799999999 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.8768294400000000,  0.1454063100000000,  0.3236376000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.3768294400000000,  0.3545936900000000,  0.6763624000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1231705600000000,  0.6454063100000000,  0.1763624000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.6231705600000000,  0.8545936900000000,  0.8236376000000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.1231705600000000,  0.8545936900000000,  0.6763624000000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.6231705600000000,  0.6454063100000000,  0.3236376000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.8768294400000000,  0.3545936900000000,  0.8236376000000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.3768294400000000,  0.1454063100000000,  0.1763624000000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.8762473600000000,  0.6346687900000000,  0.8301321400000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.3762473600000000,  0.8653312100000000,  0.1698678600000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.1237526400000000,  0.1346687900000000,  0.6698678600000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.6237526400000000,  0.3653312100000000,  0.3301321400000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.1237526400000000,  0.3653312100000000,  0.1698678600000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.6237526400000000,  0.1346687900000000,  0.8301321400000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.8762473600000000,  0.8653312100000000,  0.3301321400000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.3762473600000000,  0.6346687900000000,  0.6698678600000000 ]
  mass: 15.999400
- symbol: Sr # 57
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 87.620000
- symbol: Sr # 58
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 87.620000
- symbol: Sr # 59
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 87.620000
- symbol: Sr # 60
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 87.620000
- symbol: Sr # 61
  coordinates: [  0.2584177000000000,  0.2630463900000000,  0.0200034800000000 ]
  mass: 87.620000
- symbol: Sr # 62
  coordinates: [  0.7584177000000000,  0.2369536100000000,  0.9799965200000000 ]
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- symbol: Sr # 63
  coordinates: [  0.7415823000000000,  0.7630463900000000,  0.4799965200000000 ]
  mass: 87.620000
- symbol: Sr # 64
  coordinates: [  0.2415823000000000,  0.7369536100000000,  0.5200034800000000 ]
  mass: 87.620000
- symbol: Sr # 65
  coordinates: [  0.7415823000000000,  0.7369536100000000,  0.9799965200000000 ]
  mass: 87.620000
- symbol: Sr # 66
  coordinates: [  0.2415823000000000,  0.7630463900000000,  0.0200034800000000 ]
  mass: 87.620000
- symbol: Sr # 67
  coordinates: [  0.2584177000000000,  0.2369536100000000,  0.5200034800000000 ]
  mass: 87.620000
- symbol: Sr # 68
  coordinates: [  0.7584177000000000,  0.2630463900000000,  0.4799965200000000 ]
  mass: 87.620000
- symbol: Sr # 69
  coordinates: [  0.2758277500000000,  0.5044242300000000,  0.2497165100000000 ]
  mass: 87.620000
- symbol: Sr # 70
  coordinates: [  0.7758277500000000,  0.9955757700000000,  0.7502834900000001 ]
  mass: 87.620000
- symbol: Sr # 71
  coordinates: [  0.7241722500000000,  0.0044242300000000,  0.2502834900000000 ]
  mass: 87.620000
- symbol: Sr # 72
  coordinates: [  0.2241722500000000,  0.4955757700000000,  0.7497165099999999 ]
  mass: 87.620000
- symbol: Sr # 73
  coordinates: [  0.7241722500000000,  0.4955757700000000,  0.7502834900000001 ]
  mass: 87.620000
- symbol: Sr # 74
  coordinates: [  0.2241722500000000,  0.0044242300000000,  0.2497165100000000 ]
  mass: 87.620000
- symbol: Sr # 75
  coordinates: [  0.2758277500000000,  0.9955757700000000,  0.7497165099999999 ]
  mass: 87.620000
- symbol: Sr # 76
  coordinates: [  0.7758277500000000,  0.5044242300000000,  0.2502834900000000 ]
  mass: 87.620000
- symbol: U  # 77
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- symbol: U  # 78
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- symbol: U  # 79
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- symbol: U  # 80
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 238.028910
- symbol: U  # 81
  coordinates: [  0.0008665600000000,  0.2509262800000000,  0.2423295900000000 ]
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- symbol: U  # 82
  coordinates: [  0.5008665600000000,  0.2490737200000000,  0.7576704100000000 ]
  mass: 238.028910
- symbol: U  # 83
  coordinates: [  0.9991334400000000,  0.7509262799999999,  0.2576704100000000 ]
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- symbol: U  # 84
  coordinates: [  0.4991334400000000,  0.7490737200000001,  0.7423295900000000 ]
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- symbol: U  # 85
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  coordinates: [  0.4991334400000000,  0.7509262799999999,  0.2423295900000000 ]
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- symbol: U  # 87
  coordinates: [  0.0008665600000000,  0.2490737200000000,  0.7423295900000000 ]
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- symbol: U  # 88
  coordinates: [  0.5008665600000000,  0.2509262800000000,  0.2576704100000000 ]
  mass: 238.028910
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
- 82
- 83
- 84
- 85
- 86
- 87
- 88
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.