Pbca (61)¶

Date page updated: 2018-4-17
Space group type: Pbca (61) / -P 2ac 2ab
Number of formula units (Z): 8
Phonon raw data: mp-7652-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-7652/
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:
- [    10.7297398099999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.8014523100000002,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.7641970899999997 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.5186613600000000,  0.4934523300000000,  0.2494244600000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.0186613600000000,  0.0065476700000000,  0.7505755400000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.9813386400000000,  0.5065476700000000,  0.7494244600000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.4813386400000000,  0.9934523300000000,  0.2505755400000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.4813386400000000,  0.5065476700000000,  0.7505755400000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.9813386400000000,  0.9934523300000000,  0.2494244600000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.0186613600000000,  0.4934523300000000,  0.2505755400000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.5186613600000000,  0.0065476700000000,  0.7494244600000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.7612515900000000,  0.2549292000000000,  0.2524284500000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.2612515900000000,  0.2450708000000000,  0.7475715500000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.7387484100000000,  0.7450708000000000,  0.7524284500000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.2387484100000000,  0.7549292000000000,  0.2475715500000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.2387484100000000,  0.7450708000000000,  0.7475715500000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.7387484100000000,  0.7549292000000000,  0.2524284500000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.2612515900000000,  0.2549292000000000,  0.2475715500000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.7612515900000000,  0.2450708000000000,  0.7524284500000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.9996561300000000,  0.2551706000000000,  0.4594763500000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.4996561300000000,  0.2448294000000000,  0.5405236500000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.5003438700000000,  0.7448294000000000,  0.9594763500000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.0003438700000000,  0.7551706000000000,  0.0405236500000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.0003438700000000,  0.7448294000000000,  0.5405236500000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5003438700000000,  0.7551706000000000,  0.4594763500000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.4996561300000000,  0.2551706000000000,  0.0405236500000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.9996561300000000,  0.2448294000000000,  0.9594763500000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.7562243400000001,  0.4581490100000000,  0.4909157500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2562243400000000,  0.0418509900000000,  0.5090842500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.7437756599999999,  0.5418509900000000,  0.9909157500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2437756600000000,  0.9581490100000000,  0.0090842500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2437756600000000,  0.5418509900000000,  0.5090842500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7437756599999999,  0.9581490100000000,  0.4909157500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.2562243400000000,  0.4581490100000000,  0.0090842500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.7562243400000001,  0.0418509900000000,  0.9909157500000000 ]
  mass: 15.999400
- symbol: Na # 33
  coordinates: [  0.1045472600000000,  0.3397113300000000,  0.1182886700000000 ]
  mass: 22.989769
- symbol: Na # 34
  coordinates: [  0.6045472600000000,  0.1602886700000000,  0.8817113300000000 ]
  mass: 22.989769
- symbol: Na # 35
  coordinates: [  0.3954527400000000,  0.6602886700000000,  0.6182886700000000 ]
  mass: 22.989769
- symbol: Na # 36
  coordinates: [  0.8954527400000000,  0.8397113300000000,  0.3817113300000000 ]
  mass: 22.989769
- symbol: Na # 37
  coordinates: [  0.8954527400000000,  0.6602886700000000,  0.8817113300000000 ]
  mass: 22.989769
- symbol: Na # 38
  coordinates: [  0.3954527400000000,  0.8397113300000000,  0.1182886700000000 ]
  mass: 22.989769
- symbol: Na # 39
  coordinates: [  0.6045472600000000,  0.3397113300000000,  0.3817113300000000 ]
  mass: 22.989769
- symbol: Na # 40
  coordinates: [  0.1045472600000000,  0.1602886700000000,  0.6182886700000000 ]
  mass: 22.989769
- symbol: Na # 41
  coordinates: [  0.1268801100000000,  0.3815233300000000,  0.8490823700000000 ]
  mass: 22.989769
- symbol: Na # 42
  coordinates: [  0.6268801100000000,  0.1184766700000000,  0.1509176300000000 ]
  mass: 22.989769
- symbol: Na # 43
  coordinates: [  0.3731198900000000,  0.6184766700000000,  0.3490823700000000 ]
  mass: 22.989769
- symbol: Na # 44
  coordinates: [  0.8731198900000000,  0.8815233300000000,  0.6509176300000000 ]
  mass: 22.989769
- symbol: Na # 45
  coordinates: [  0.8731198900000000,  0.6184766700000000,  0.1509176300000000 ]
  mass: 22.989769
- symbol: Na # 46
  coordinates: [  0.3731198900000000,  0.8815233300000000,  0.8490823700000000 ]
  mass: 22.989769
- symbol: Na # 47
  coordinates: [  0.6268801100000000,  0.3815233300000000,  0.6509176300000000 ]
  mass: 22.989769
- symbol: Na # 48
  coordinates: [  0.1268801100000000,  0.1184766700000000,  0.3490823700000000 ]
  mass: 22.989769
- symbol: Na # 49
  coordinates: [  0.6622756200000000,  0.3833840700000000,  0.1080046200000000 ]
  mass: 22.989769
- symbol: Na # 50
  coordinates: [  0.1622756200000000,  0.1166159300000000,  0.8919953800000000 ]
  mass: 22.989769
- symbol: Na # 51
  coordinates: [  0.8377243800000000,  0.6166159300000000,  0.6080046200000000 ]
  mass: 22.989769
- symbol: Na # 52
  coordinates: [  0.3377243800000000,  0.8833840700000000,  0.3919953800000000 ]
  mass: 22.989769
- symbol: Na # 53
  coordinates: [  0.3377243800000000,  0.6166159300000000,  0.8919953800000000 ]
  mass: 22.989769
- symbol: Na # 54
  coordinates: [  0.8377243800000000,  0.8833840700000000,  0.1080046200000000 ]
  mass: 22.989769
- symbol: Na # 55
  coordinates: [  0.1622756200000000,  0.3833840700000000,  0.3919953800000000 ]
  mass: 22.989769
- symbol: Na # 56
  coordinates: [  0.6622756200000000,  0.1166159300000000,  0.6080046200000000 ]
  mass: 22.989769
- symbol: Na # 57
  coordinates: [  0.8987921200000000,  0.3492742200000000,  0.6230819000000000 ]
  mass: 22.989769
- symbol: Na # 58
  coordinates: [  0.3987921200000000,  0.1507257800000000,  0.3769181000000000 ]
  mass: 22.989769
- symbol: Na # 59
  coordinates: [  0.6012078800000000,  0.6507257800000000,  0.1230819000000000 ]
  mass: 22.989769
- symbol: Na # 60
  coordinates: [  0.1012078800000000,  0.8492742200000000,  0.8769181000000000 ]
  mass: 22.989769
- symbol: Na # 61
  coordinates: [  0.1012078800000000,  0.6507257800000000,  0.3769181000000000 ]
  mass: 22.989769
- symbol: Na # 62
  coordinates: [  0.6012078800000000,  0.8492742200000000,  0.6230819000000000 ]
  mass: 22.989769
- symbol: Na # 63
  coordinates: [  0.3987921200000000,  0.3492742200000000,  0.8769181000000000 ]
  mass: 22.989769
- symbol: Na # 64
  coordinates: [  0.8987921200000000,  0.1507257800000000,  0.1230819000000000 ]
  mass: 22.989769
- symbol: Na # 65
  coordinates: [  0.8541187500000000,  0.3914671900000000,  0.8894093199999999 ]
  mass: 22.989769
- symbol: Na # 66
  coordinates: [  0.3541187500000000,  0.1085328100000000,  0.1105906800000000 ]
  mass: 22.989769
- symbol: Na # 67
  coordinates: [  0.6458812500000000,  0.6085328100000000,  0.3894093200000000 ]
  mass: 22.989769
- symbol: Na # 68
  coordinates: [  0.1458812500000000,  0.8914671900000000,  0.6105906800000001 ]
  mass: 22.989769
- symbol: Na # 69
  coordinates: [  0.1458812500000000,  0.6085328100000000,  0.1105906800000000 ]
  mass: 22.989769
- symbol: Na # 70
  coordinates: [  0.6458812500000000,  0.8914671900000000,  0.8894093199999999 ]
  mass: 22.989769
- symbol: Na # 71
  coordinates: [  0.3541187500000000,  0.3914671900000000,  0.6105906800000001 ]
  mass: 22.989769
- symbol: Na # 72
  coordinates: [  0.8541187500000000,  0.1085328100000000,  0.3894093200000000 ]
  mass: 22.989769
- symbol: Tl # 73
  coordinates: [  0.8833163100000000,  0.3852033900000000,  0.3496926800000000 ]
  mass: 204.383300
- symbol: Tl # 74
  coordinates: [  0.3833163100000000,  0.1147966100000000,  0.6503073200000000 ]
  mass: 204.383300
- symbol: Tl # 75
  coordinates: [  0.6166836900000000,  0.6147966100000000,  0.8496926800000000 ]
  mass: 204.383300
- symbol: Tl # 76
  coordinates: [  0.1166836900000000,  0.8852033900000000,  0.1503073200000000 ]
  mass: 204.383300
- symbol: Tl # 77
  coordinates: [  0.1166836900000000,  0.6147966100000000,  0.6503073200000000 ]
  mass: 204.383300
- symbol: Tl # 78
  coordinates: [  0.6166836900000000,  0.8852033900000000,  0.3496926800000000 ]
  mass: 204.383300
- symbol: Tl # 79
  coordinates: [  0.3833163100000000,  0.3852033900000000,  0.1503073200000000 ]
  mass: 204.383300
- symbol: Tl # 80
  coordinates: [  0.8833163100000000,  0.1147966100000000,  0.8496926800000000 ]
  mass: 204.383300
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.