# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/55639d91-3138-48cb-8616-2e924ab5c5af/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Na2SnSe3 / P2_1/c (14) / materials id 568543](https://mdr.nims.go.jp/datasets/fbd7ef93-8b41-41f6-ae85-e34030481467) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 7.104241540000000, 0.000000000000000, 0.031782630000000 ] # a - [ 0.000000000000000, 16.325620560000001, 0.000000000000000 ] # b - [ -2.309234800000000, 0.000000000000000, 5.617794770000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.763340870000000, 0.022242400000000, 0.681398250000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.447503690000000, 0.332988690000000, 0.488116490000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.763340870000000, 0.477757600000000, 0.181398250000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.236659130000000, 0.977757600000000, 0.318601750000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.552496310000000, 0.832988690000000, 0.011883510000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.236659130000000, 0.522242400000000, 0.818601750000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.552496310000000, 0.667011310000000, 0.511883510000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.447503690000000, 0.167011310000000, 0.988116490000000 ] mass: 22.989769 - symbol: Sn # 9 coordinates: [ 0.961892730000000, 0.664985540000000, 0.126816320000000 ] mass: 118.710000 - symbol: Sn # 10 coordinates: [ 0.961892730000000, 0.835014460000000, 0.626816320000000 ] mass: 118.710000 - symbol: Sn # 11 coordinates: [ 0.038107270000000, 0.335014460000000, 0.873183680000000 ] mass: 118.710000 - symbol: Sn # 12 coordinates: [ 0.038107270000000, 0.164985540000000, 0.373183680000000 ] mass: 118.710000 - symbol: Se # 13 coordinates: [ 0.589408820000000, 0.854216390000000, 0.530424660000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.589408820000000, 0.645783610000000, 0.030424660000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.410591180000000, 0.354216390000000, 0.969575340000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.795762580000000, 0.448735580000000, 0.683865200000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.030712380000000, 0.817067330000000, 0.238780290000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.030712380000000, 0.682932670000000, 0.738780290000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.795762580000000, 0.051264420000000, 0.183865200000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.204237420000000, 0.551264420000000, 0.316134800000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.969287620000000, 0.317067330000000, 0.261219710000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.410591180000000, 0.145783610000000, 0.469575340000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.204237420000000, 0.948735580000000, 0.816134800000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.969287620000000, 0.182932670000000, 0.761219710000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.140502599929623, 0.000000000000000, 0.057754600609584 ] # a* - [ 0.000000000000000, 0.061253414308191, 0.000000000000000 ] # b* - [ -0.000794892360869, 0.000000000000000, 0.177679044494185 ] # c*unit_cell: lattice: - [ 7.104241540000000, 0.000000000000000, 0.031782630000000 ] # a - [ 0.000000000000000, 16.325620560000001, 0.000000000000000 ] # b - [ -2.309234800000000, 0.000000000000000, 5.617794770000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.763340870000000, 0.022242400000000, 0.681398250000000 ] mass: 22.989769 reduced_to: 1 - 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symbol: Sn # 11 coordinates: [ 0.038107270000000, 0.335014460000000, 0.873183680000000 ] mass: 118.710000 reduced_to: 11 - symbol: Sn # 12 coordinates: [ 0.038107270000000, 0.164985540000000, 0.373183680000000 ] mass: 118.710000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.589408820000000, 0.854216390000000, 0.530424660000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.589408820000000, 0.645783610000000, 0.030424660000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.410591180000000, 0.354216390000000, 0.969575340000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.795762580000000, 0.448735580000000, 0.683865200000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.030712380000000, 0.817067330000000, 0.238780290000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.030712380000000, 0.682932670000000, 0.738780290000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.795762580000000, 0.051264420000000, 0.183865200000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.204237420000000, 0.551264420000000, 0.316134800000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.969287620000000, 0.317067330000000, 0.261219710000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.410591180000000, 0.145783610000000, 0.469575340000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.204237420000000, 0.948735580000000, 0.816134800000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.969287620000000, 0.182932670000000, 0.761219710000000 ] mass: 78.960000 reduced_to: 24supercell: lattice: - [ 14.208483080000001, 0.000000000000000, 0.063565260000000 ] # a - [ 0.000000000000000, 16.325620560000001, 0.000000000000000 ] # b - [ -6.927704400000000, 0.000000000000000, 16.853384309999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.381670435000000, 0.022242400000000, 0.227132750000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.881670435000000, 0.022242400000000, 0.227132750000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.381670435000000, 0.022242400000000, 0.560466083333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.881670435000000, 0.022242400000000, 0.560466083333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.381670435000000, 0.022242400000000, 0.893799416666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.881670435000000, 0.022242400000000, 0.893799416666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.223751845000000, 0.332988690000000, 0.162705496666667 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.723751845000000, 0.332988690000000, 0.162705496666667 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.223751845000000, 0.332988690000000, 0.496038830000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 10 coordinates: [ 0.723751845000000, 0.332988690000000, 0.496038830000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 11 coordinates: [ 0.223751845000000, 0.332988690000000, 0.829372163333333 ] mass: 22.989769 reduced_to: 7 - 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symbol: Na # 21 coordinates: [ 0.118329565000000, 0.977757600000000, 0.439533916666667 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 22 coordinates: [ 0.618329565000000, 0.977757600000000, 0.439533916666667 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 23 coordinates: [ 0.118329565000000, 0.977757600000000, 0.772867250000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 24 coordinates: [ 0.618329565000000, 0.977757600000000, 0.772867250000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 25 coordinates: [ 0.276248155000000, 0.832988690000000, 0.003961170000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.776248155000000, 0.832988690000000, 0.003961170000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.276248155000000, 0.832988690000000, 0.337294503333333 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.776248155000000, 0.832988690000000, 0.337294503333333 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.276248155000000, 0.832988690000000, 0.670627836666667 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 30 coordinates: [ 0.776248155000000, 0.832988690000000, 0.670627836666667 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 31 coordinates: [ 0.118329565000000, 0.522242400000000, 0.272867250000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.618329565000000, 0.522242400000000, 0.272867250000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 33 coordinates: [ 0.118329565000000, 0.522242400000000, 0.606200583333333 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 34 coordinates: [ 0.618329565000000, 0.522242400000000, 0.606200583333333 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 35 coordinates: [ 0.118329565000000, 0.522242400000000, 0.939533916666667 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 36 coordinates: [ 0.618329565000000, 0.522242400000000, 0.939533916666667 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 37 coordinates: [ 0.276248155000000, 0.667011310000000, 0.170627836666667 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.776248155000000, 0.667011310000000, 0.170627836666667 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.276248155000000, 0.667011310000000, 0.503961170000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.776248155000000, 0.667011310000000, 0.503961170000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.276248155000000, 0.667011310000000, 0.837294503333333 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 42 coordinates: [ 0.776248155000000, 0.667011310000000, 0.837294503333333 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 43 coordinates: [ 0.223751845000000, 0.167011310000000, 0.329372163333333 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 44 coordinates: [ 0.723751845000000, 0.167011310000000, 0.329372163333333 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 45 coordinates: [ 0.223751845000000, 0.167011310000000, 0.662705496666667 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 46 coordinates: [ 0.723751845000000, 0.167011310000000, 0.662705496666667 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 47 coordinates: [ 0.223751845000000, 0.167011310000000, 0.996038830000000 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 48 coordinates: [ 0.723751845000000, 0.167011310000000, 0.996038830000000 ] mass: 22.989769 reduced_to: 43 - symbol: Sn # 49 coordinates: [ 0.480946365000000, 0.664985540000000, 0.042272106666667 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 50 coordinates: [ 0.980946365000000, 0.664985540000000, 0.042272106666667 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 51 coordinates: [ 0.480946365000000, 0.664985540000000, 0.375605440000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 52 coordinates: [ 0.980946365000000, 0.664985540000000, 0.375605440000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 53 coordinates: [ 0.480946365000000, 0.664985540000000, 0.708938773333333 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 54 coordinates: [ 0.980946365000000, 0.664985540000000, 0.708938773333333 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 55 coordinates: [ 0.480946365000000, 0.835014460000000, 0.208938773333333 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 56 coordinates: [ 0.980946365000000, 0.835014460000000, 0.208938773333333 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 57 coordinates: [ 0.480946365000000, 0.835014460000000, 0.542272106666667 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 58 coordinates: [ 0.980946365000000, 0.835014460000000, 0.542272106666667 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 59 coordinates: [ 0.480946365000000, 0.835014460000000, 0.875605440000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 60 coordinates: [ 0.980946365000000, 0.835014460000000, 0.875605440000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 61 coordinates: [ 0.019053635000000, 0.335014460000000, 0.291061226666667 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 62 coordinates: [ 0.519053635000000, 0.335014460000000, 0.291061226666667 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 63 coordinates: [ 0.019053635000000, 0.335014460000000, 0.624394560000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 64 coordinates: [ 0.519053635000000, 0.335014460000000, 0.624394560000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 65 coordinates: [ 0.019053635000000, 0.335014460000000, 0.957727893333333 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 66 coordinates: [ 0.519053635000000, 0.335014460000000, 0.957727893333333 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 67 coordinates: [ 0.019053635000000, 0.164985540000000, 0.124394560000000 ] mass: 118.710000 reduced_to: 67 - symbol: Sn # 68 coordinates: [ 0.519053635000000, 0.164985540000000, 0.124394560000000 ] mass: 118.710000 reduced_to: 67 - symbol: Sn # 69 coordinates: [ 0.019053635000000, 0.164985540000000, 0.457727893333333 ] mass: 118.710000 reduced_to: 67 - symbol: Sn # 70 coordinates: [ 0.519053635000000, 0.164985540000000, 0.457727893333333 ] mass: 118.710000 reduced_to: 67 - symbol: Sn # 71 coordinates: [ 0.019053635000000, 0.164985540000000, 0.791061226666667 ] mass: 118.710000 reduced_to: 67 - symbol: Sn # 72 coordinates: [ 0.519053635000000, 0.164985540000000, 0.791061226666667 ] mass: 118.710000 reduced_to: 67 - symbol: Se # 73 coordinates: [ 0.294704410000000, 0.854216390000000, 0.176808220000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.794704410000000, 0.854216390000000, 0.176808220000000 ] mass: 78.960000 reduced_to: 73 - 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symbol: Se # 102 coordinates: [ 0.515356190000000, 0.817067330000000, 0.746260096666667 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 103 coordinates: [ 0.015356190000000, 0.682932670000000, 0.246260096666667 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 104 coordinates: [ 0.515356190000000, 0.682932670000000, 0.246260096666667 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 105 coordinates: [ 0.015356190000000, 0.682932670000000, 0.579593430000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 106 coordinates: [ 0.515356190000000, 0.682932670000000, 0.579593430000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 107 coordinates: [ 0.015356190000000, 0.682932670000000, 0.912926763333333 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 108 coordinates: [ 0.515356190000000, 0.682932670000000, 0.912926763333333 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 109 coordinates: [ 0.397881290000000, 0.051264420000000, 0.061288400000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.897881290000000, 0.051264420000000, 0.061288400000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.397881290000000, 0.051264420000000, 0.394621733333333 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.897881290000000, 0.051264420000000, 0.394621733333333 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 113 coordinates: [ 0.397881290000000, 0.051264420000000, 0.727955066666667 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 114 coordinates: [ 0.897881290000000, 0.051264420000000, 0.727955066666667 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 115 coordinates: [ 0.102118710000000, 0.551264420000000, 0.105378266666667 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 116 coordinates: [ 0.602118710000000, 0.551264420000000, 0.105378266666667 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 117 coordinates: [ 0.102118710000000, 0.551264420000000, 0.438711600000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 118 coordinates: [ 0.602118710000000, 0.551264420000000, 0.438711600000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 119 coordinates: [ 0.102118710000000, 0.551264420000000, 0.772044933333333 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 120 coordinates: [ 0.602118710000000, 0.551264420000000, 0.772044933333333 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 121 coordinates: [ 0.484643810000000, 0.317067330000000, 0.087073236666667 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 122 coordinates: [ 0.984643810000000, 0.317067330000000, 0.087073236666667 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 123 coordinates: [ 0.484643810000000, 0.317067330000000, 0.420406570000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 124 coordinates: [ 0.984643810000000, 0.317067330000000, 0.420406570000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 125 coordinates: [ 0.484643810000000, 0.317067330000000, 0.753739903333333 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 126 coordinates: [ 0.984643810000000, 0.317067330000000, 0.753739903333333 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 127 coordinates: [ 0.205295590000000, 0.145783610000000, 0.156525113333333 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 128 coordinates: [ 0.705295590000000, 0.145783610000000, 0.156525113333333 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 129 coordinates: [ 0.205295590000000, 0.145783610000000, 0.489858446666667 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 130 coordinates: [ 0.705295590000000, 0.145783610000000, 0.489858446666667 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 131 coordinates: [ 0.205295590000000, 0.145783610000000, 0.823191780000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 132 coordinates: [ 0.705295590000000, 0.145783610000000, 0.823191780000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 133 coordinates: [ 0.102118710000000, 0.948735580000000, 0.272044933333333 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 134 coordinates: [ 0.602118710000000, 0.948735580000000, 0.272044933333333 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 135 coordinates: [ 0.102118710000000, 0.948735580000000, 0.605378266666667 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 136 coordinates: [ 0.602118710000000, 0.948735580000000, 0.605378266666667 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 137 coordinates: [ 0.102118710000000, 0.948735580000000, 0.938711600000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 138 coordinates: [ 0.602118710000000, 0.948735580000000, 0.938711600000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 139 coordinates: [ 0.484643810000000, 0.182932670000000, 0.253739903333333 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 140 coordinates: [ 0.984643810000000, 0.182932670000000, 0.253739903333333 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 141 coordinates: [ 0.484643810000000, 0.182932670000000, 0.587073236666667 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 142 coordinates: [ 0.984643810000000, 0.182932670000000, 0.587073236666667 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 143 coordinates: [ 0.484643810000000, 0.182932670000000, 0.920406570000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 144 coordinates: [ 0.984643810000000, 0.182932670000000, 0.920406570000000 ] mass: 78.960000 reduced_to: 139born_effective_charge:- # 1 (Na) - [ 1.193756990000000, -0.248268360000000, 0.005238730000000 ] - [ -0.074427840000000, 1.595704430000000, 0.008393250000000 ] - [ -0.044902550000000, -0.145827120000000, 1.152097500000000 ]- # 2 (Na) - [ 1.257126100000000, 0.226652850000000, 0.047170970000000 ] - [ 0.041480600000000, 1.115929310000000, 0.016501780000000 ] - [ 0.117553470000000, 0.118887970000000, 1.269433030000000 ]- # 3 (Na) - [ 1.193756990000000, 0.248268360000000, 0.005238730000000 ] - [ 0.074427840000000, 1.595704430000000, -0.008393250000000 ] - [ -0.044902550000000, 0.145827120000000, 1.152097500000000 ]- # 4 (Na) - [ 1.193756990000000, -0.248268360000000, 0.005238730000000 ] - [ -0.074427840000000, 1.595704430000000, 0.008393250000000 ] - [ -0.044902550000000, -0.145827120000000, 1.152097500000000 ]- # 5 (Na) - [ 1.257126100000000, -0.226652850000000, 0.047170970000000 ] - [ -0.041480600000000, 1.115929310000000, -0.016501780000000 ] - [ 0.117553470000000, -0.118887970000000, 1.269433030000000 ]- # 6 (Na) - [ 1.193756990000000, 0.248268360000000, 0.005238730000000 ] - [ 0.074427840000000, 1.595704430000000, -0.008393250000000 ] - [ -0.044902550000000, 0.145827120000000, 1.152097500000000 ]- # 7 (Na) - [ 1.257126100000000, 0.226652850000000, 0.047170970000000 ] - [ 0.041480600000000, 1.115929310000000, 0.016501780000000 ] - [ 0.117553470000000, 0.118887970000000, 1.269433030000000 ]- # 8 (Na) - [ 1.257126100000000, -0.226652850000000, 0.047170970000000 ] - [ -0.041480600000000, 1.115929310000000, -0.016501780000000 ] - [ 0.117553470000000, -0.118887970000000, 1.269433030000000 ]- # 9 (Sn) - [ 2.490860210000000, -0.339913820000000, -0.570828310000000 ] - [ 0.219594240000000, 2.994247860000000, -0.481579240000000 ] - [ -0.434717120000000, 0.517139880000000, 3.098468700000000 ]- # 10 (Sn) - [ 2.490860210000000, 0.339913820000000, -0.570828310000000 ] - [ -0.219594240000000, 2.994247860000000, 0.481579240000000 ] - [ -0.434717120000000, -0.517139880000000, 3.098468700000000 ]- # 11 (Sn) - [ 2.490860210000000, -0.339913820000000, -0.570828310000000 ] - [ 0.219594240000000, 2.994247860000000, -0.481579240000000 ] - [ -0.434717120000000, 0.517139880000000, 3.098468700000000 ]- # 12 (Sn) - [ 2.490860210000000, 0.339913820000000, -0.570828310000000 ] - [ -0.219594240000000, 2.994247860000000, 0.481579240000000 ] - [ -0.434717120000000, -0.517139880000000, 3.098468700000000 ]- # 13 (Se) - [ -1.704798710000000, 0.278603990000000, 0.005495140000000 ] - [ 0.241629920000000, -1.525559500000000, 0.116061250000000 ] - [ -0.011364880000000, 0.296583010000000, -1.477620680000000 ]- # 14 (Se) - [ -1.704798710000000, -0.278603990000000, 0.005495140000000 ] - [ -0.241629920000000, -1.525559500000000, -0.116061250000000 ] - [ -0.011364880000000, -0.296583010000000, -1.477620680000000 ]- # 15 (Se) - [ -1.704798710000000, -0.278603990000000, 0.005495140000000 ] - [ -0.241629920000000, -1.525559500000000, -0.116061250000000 ] - [ -0.011364880000000, -0.296583010000000, -1.477620680000000 ]- # 16 (Se) - [ -1.732259790000000, 0.267817780000000, 0.001665970000000 ] - [ 0.279277480000000, -2.262226690000000, 0.338983310000000 ] - [ -0.055007890000000, 0.260089210000000, -1.923972900000000 ]- # 17 (Se) - [ -1.504684800000000, -0.154362130000000, 0.511257520000000 ] - [ 0.025092200000000, -1.918095410000000, -0.451769880000000 ] - [ 0.428438970000000, -0.802555110000000, -2.118405630000000 ]- # 18 (Se) - [ -1.504684800000000, 0.154362130000000, 0.511257520000000 ] - [ -0.025092200000000, -1.918095410000000, 0.451769880000000 ] - [ 0.428438970000000, 0.802555110000000, -2.118405630000000 ]- # 19 (Se) - [ -1.732259790000000, -0.267817780000000, 0.001665970000000 ] - [ -0.279277480000000, -2.262226690000000, -0.338983310000000 ] - [ -0.055007890000000, -0.260089210000000, -1.923972900000000 ]- # 20 (Se) - [ -1.732259790000000, 0.267817780000000, 0.001665970000000 ] - [ 0.279277480000000, -2.262226690000000, 0.338983310000000 ] - [ -0.055007890000000, 0.260089210000000, -1.923972900000000 ]- # 21 (Se) - [ -1.504684800000000, 0.154362130000000, 0.511257520000000 ] - [ -0.025092200000000, -1.918095410000000, 0.451769880000000 ] - [ 0.428438970000000, 0.802555110000000, -2.118405630000000 ]- # 22 (Se) - [ -1.704798710000000, 0.278603990000000, 0.005495140000000 ] - [ 0.241629920000000, -1.525559500000000, 0.116061250000000 ] - [ -0.011364880000000, 0.296583010000000, -1.477620680000000 ]- # 23 (Se) - [ -1.732259790000000, -0.267817780000000, 0.001665970000000 ] - [ -0.279277480000000, -2.262226690000000, -0.338983310000000 ] - [ -0.055007890000000, -0.260089210000000, -1.923972900000000 ]- # 24 (Se) - [ -1.504684800000000, -0.154362130000000, 0.511257520000000 ] - [ 0.025092200000000, -1.918095410000000, -0.451769880000000 ] - [ 0.428438970000000, -0.802555110000000, -2.118405630000000 ]dielectric_constant: - [ 6.362340300000000, 0.000000000000000, -0.274577810000000 ] - [ 0.000000000000000, 6.566266270000000, 0.000000000000000 ] - [ -0.274561660000000, 0.000000000000000, 6.407877720000000 ]displacements:- atom: 1 displacement: [ 0.0099998999291216, 0.0000000000000000, 0.0000447370937059 ] forces: - [ -0.0121946900000000, -0.0023263600000000, -0.0002959000000000 ] - [ -0.0002994000000000, -0.0007210500000000, -0.0003087900000000 ] - [ -0.0004545500000000, -0.0006419600000000, -0.0004188900000000 ] - 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