mp-7652-20180417.tar.lzma
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
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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.