P-3c1 (165)¶

Date page updated: 2018-4-17
Space group type: P-3c1 (165) / -P 3 2”c
Number of formula units (Z): 6
Phonon raw data: mp-558933-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-558933/
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:
- [    11.2866090999999997,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -5.6433045399999999,     9.7744902000000007,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.7419262500000006 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.0077457300000000,  0.6695816900000000,  0.0771124100000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.3381640300000000,  0.0077457300000000,  0.9228875900000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.6695816900000000,  0.0077457300000000,  0.4228875900000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.3304183100000000,  0.9922542700000000,  0.5771124100000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.6618359700000001,  0.9922542700000000,  0.0771124100000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.0077457300000000,  0.3381640300000000,  0.5771124100000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.9922542700000000,  0.6618359700000001,  0.4228875900000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.3304183100000000,  0.3381640300000000,  0.0771124100000000 ]
  mass: 22.989769
- symbol: Na # 9
  coordinates: [  0.6695816900000000,  0.6618359700000001,  0.9228875900000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.9922542700000000,  0.3304183100000000,  0.9228875900000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.6618359700000001,  0.6695816900000000,  0.5771124100000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.3381640300000000,  0.3304183100000000,  0.4228875900000000 ]
  mass: 22.989769
- symbol: Ge # 13
  coordinates: [  0.5050559500000000,  0.8497338100000000,  0.7999673700000000 ]
  mass: 72.640000
- symbol: Ge # 14
  coordinates: [  0.8251996300000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 72.640000
- symbol: Ge # 15
  coordinates: [  0.8497338100000000,  0.5050559500000000,  0.7000326300000000 ]
  mass: 72.640000
- symbol: Ge # 16
  coordinates: [  0.0000000000000000,  0.1748003700000000,  0.2500000000000000 ]
  mass: 72.640000
- symbol: Ge # 17
  coordinates: [  0.4949440500000000,  0.3446778500000000,  0.7000326300000000 ]
  mass: 72.640000
- symbol: Ge # 18
  coordinates: [  0.4949440500000000,  0.1502661900000000,  0.2000326300000000 ]
  mass: 72.640000
- symbol: Ge # 19
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5551546800000000 ]
  mass: 72.640000
- symbol: Ge # 20
  coordinates: [  0.1748003700000000,  0.1748003700000000,  0.7500000000000000 ]
  mass: 72.640000
- symbol: Ge # 21
  coordinates: [  0.1502661900000000,  0.6553221500000000,  0.7999673700000000 ]
  mass: 72.640000
- symbol: Ge # 22
  coordinates: [  0.8497338100000000,  0.3446778500000000,  0.2000326300000000 ]
  mass: 72.640000
- symbol: Ge # 23
  coordinates: [  0.8251996300000000,  0.8251996300000000,  0.2500000000000000 ]
  mass: 72.640000
- symbol: Ge # 24
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 72.640000
- symbol: Ge # 25
  coordinates: [  0.3446778500000000,  0.8497338100000000,  0.2999673700000000 ]
  mass: 72.640000
- symbol: Ge # 26
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4448453200000000 ]
  mass: 72.640000
- symbol: Ge # 27
  coordinates: [  0.1748003700000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 72.640000
- symbol: Ge # 28
  coordinates: [  0.0000000000000000,  0.8251996300000000,  0.7500000000000000 ]
  mass: 72.640000
- symbol: Ge # 29
  coordinates: [  0.5050559500000000,  0.6553221500000000,  0.2999673700000000 ]
  mass: 72.640000
- symbol: Ge # 30
  coordinates: [  0.6553221500000000,  0.5050559500000000,  0.2000326300000000 ]
  mass: 72.640000
- symbol: Ge # 31
  coordinates: [  0.3446778500000000,  0.4949440500000000,  0.7999673700000000 ]
  mass: 72.640000
- symbol: Ge # 32
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9448453200000000 ]
  mass: 72.640000
- symbol: Ge # 33
  coordinates: [  0.1502661900000000,  0.4949440500000000,  0.2999673700000000 ]
  mass: 72.640000
- symbol: Ge # 34
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 72.640000
- symbol: Ge # 35
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0551546800000000 ]
  mass: 72.640000
- symbol: Ge # 36
  coordinates: [  0.6553221500000000,  0.1502661900000000,  0.7000326300000000 ]
  mass: 72.640000
- symbol: O  # 37
  coordinates: [  0.5943304700000001,  0.1750373500000000,  0.0528329700000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.1544977100000000,  0.0991257800000000,  0.3795616300000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.0991257800000000,  0.9446280800000000,  0.6204383700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.4968835600000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.5110621000000000,  0.2456182000000000,  0.8288064400000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.7543818000000000,  0.2654439000000000,  0.8288064400000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1750373500000000,  0.5943304700000001,  0.4471670300000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.4889379000000000,  0.7543818000000000,  0.1711935600000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.9008742199999999,  0.8455022900000000,  0.8795616300000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.0000000000000000,  0.5031164400000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.5807069000000000,  0.1750373500000000,  0.5528329700000000 ]
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- symbol: O  # 48
  coordinates: [  0.0553719200000000,  0.9008742199999999,  0.1204383700000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.0990269700000000,  0.7745430400000000,  0.8559316600000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.0000000000000000,  0.4968835600000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.5943304700000001,  0.4192931000000000,  0.5528329700000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.4056695300000000,  0.5807069000000000,  0.4471670300000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.4968835600000000,  0.4968835600000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.9008742199999999,  0.0553719200000000,  0.3795616300000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.4192931000000000,  0.5943304700000001,  0.9471670300000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.1750373500000000,  0.5807069000000000,  0.9471670300000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.4192931000000000,  0.8249626500000000,  0.4471670300000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.3244839400000000,  0.2254569600000000,  0.6440683400000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.6755160600000000,  0.7745430400000000,  0.3559316600000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.5031164400000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.7543818000000000,  0.4889379000000000,  0.3288064400000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.0553719200000000,  0.1544977100000000,  0.6204383700000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.9009730300000000,  0.6755160600000000,  0.6440683400000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.5807069000000000,  0.4056695300000000,  0.0528329700000000 ]
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- symbol: O  # 65
  coordinates: [  0.7745430400000000,  0.0990269700000000,  0.6440683400000000 ]
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- symbol: O  # 66
  coordinates: [  0.2654439000000000,  0.7543818000000000,  0.6711935600000000 ]
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- symbol: O  # 67
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  coordinates: [  0.0990269700000000,  0.3244839400000000,  0.3559316600000000 ]
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- symbol: O  # 73
  coordinates: [  0.8455022900000000,  0.9008742199999999,  0.6204383700000000 ]
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- symbol: O  # 74
  coordinates: [  0.7345561000000000,  0.2456182000000000,  0.3288064400000000 ]
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- symbol: O  # 75
  coordinates: [  0.0991257800000000,  0.1544977100000000,  0.1204383700000000 ]
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- symbol: O  # 76
  coordinates: [  0.2456182000000000,  0.5110621000000000,  0.6711935600000000 ]
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- symbol: O  # 77
  coordinates: [  0.9446280800000000,  0.0991257800000000,  0.8795616300000000 ]
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- symbol: O  # 78
  coordinates: [  0.1544977100000000,  0.0553719200000000,  0.8795616300000000 ]
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- symbol: O  # 79
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- symbol: O  # 80
  coordinates: [  0.2254569600000000,  0.9009730300000000,  0.3559316600000000 ]
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- symbol: O  # 81
  coordinates: [  0.7345561000000000,  0.4889379000000000,  0.8288064400000000 ]
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- symbol: O  # 82
  coordinates: [  0.8249626500000000,  0.4192931000000000,  0.0528329700000000 ]
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- symbol: O  # 83
  coordinates: [  0.3244839400000000,  0.0990269700000000,  0.1440683400000000 ]
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- symbol: O  # 84
  coordinates: [  0.7745430400000000,  0.6755160600000000,  0.1440683400000000 ]
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- symbol: O  # 85
  coordinates: [  0.5110621000000000,  0.2654439000000000,  0.3288064400000000 ]
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- symbol: O  # 86
  coordinates: [  0.6755160600000000,  0.9009730300000000,  0.8559316600000000 ]
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- symbol: O  # 87
  coordinates: [  0.2456182000000000,  0.7345561000000000,  0.1711935600000000 ]
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- symbol: O  # 88
  coordinates: [  0.9009730300000000,  0.2254569600000000,  0.1440683400000000 ]
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- symbol: O  # 89
  coordinates: [  0.2254569600000000,  0.3244839400000000,  0.8559316600000000 ]
  mass: 15.999400
- symbol: O  # 90
  coordinates: [  0.4889379000000000,  0.7345561000000000,  0.6711935600000000 ]
  mass: 15.999400
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
- 89
- 90
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.