# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a50cf81b-1c6f-4e7c-b40e-b6f48ec3b2c4/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 Na3BSbPO7 / P2_1/m (11) / materials id 768556](https://mdr.nims.go.jp/datasets/080d5725-2b26-491d-b388-8e3aa4d562a4) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.409103210000000, 0.000000000000000, -0.046738730000000 ] # a - [ 0.000000000000000, 6.802630210000000, 0.000000000000000 ] # b - [ -0.551843320000000, 0.000000000000000, 9.305912220000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.220517890000000, 0.750000000000000, 0.936290860000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.739615760000000, 0.993228640000000, 0.757035180000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.739615760000000, 0.506771360000000, 0.757035180000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.260384240000000, 0.493228640000000, 0.242964820000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.260384240000000, 0.006771360000000, 0.242964820000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.779482110000000, 0.250000000000000, 0.063709140000000 ] mass: 22.989769 - symbol: B # 7 coordinates: [ 0.249626480000000, 0.250000000000000, 0.928791460000000 ] mass: 10.811000 - symbol: B # 8 coordinates: [ 0.750373520000000, 0.750000000000000, 0.071208540000000 ] mass: 10.811000 - symbol: Sb # 9 coordinates: [ 0.213078000000000, 0.250000000000000, 0.648614410000000 ] mass: 121.760000 - symbol: Sb # 10 coordinates: [ 0.786922000000000, 0.750000000000000, 0.351385590000000 ] mass: 121.760000 - symbol: P # 11 coordinates: [ 0.260000990000000, 0.750000000000000, 0.603232620000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.739999010000000, 0.250000000000000, 0.396767380000000 ] mass: 30.973762 - symbol: O # 13 coordinates: [ 0.764909800000000, 0.750000000000000, 0.929060600000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.030923810000000, 0.250000000000000, 0.833355050000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.465352480000000, 0.250000000000000, 0.853063330000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.146855990000000, 0.929524400000000, 0.680886110000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.146855990000000, 0.570475600000000, 0.680886110000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.540531240000000, 0.750000000000000, 0.621966380000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.823316200000000, 0.250000000000000, 0.561385350000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.176683800000000, 0.750000000000000, 0.438614650000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.459468760000000, 0.250000000000000, 0.378033620000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.853144010000000, 0.429524400000000, 0.319113890000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.853144010000000, 0.070475600000000, 0.319113890000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.534647520000000, 0.750000000000000, 0.146936670000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.969076190000000, 0.750000000000000, 0.166644950000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.235090200000000, 0.250000000000000, 0.070939400000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.184968306775600, 0.000000000000000, 0.010968674762099 ] # a* - [ 0.000000000000000, 0.147001963818345, 0.000000000000000 ] # b* - [ 0.000928999064741, 0.000000000000000, 0.107513657798952 ] # c*unit_cell: lattice: - [ 5.409103210000000, 0.000000000000000, -0.046738730000000 ] # a - [ 0.000000000000000, 6.802630210000000, 0.000000000000000 ] # b - [ -0.551843320000000, 0.000000000000000, 9.305912220000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.220517890000000, 0.750000000000000, 0.936290860000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.739615760000000, 0.993228640000000, 0.757035180000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.739615760000000, 0.506771360000000, 0.757035180000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.260384240000000, 0.493228640000000, 0.242964820000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.260384240000000, 0.006771360000000, 0.242964820000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.779482110000000, 0.250000000000000, 0.063709140000000 ] mass: 22.989769 reduced_to: 6 - symbol: B # 7 coordinates: [ 0.249626480000000, 0.250000000000000, 0.928791460000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 8 coordinates: [ 0.750373520000000, 0.750000000000000, 0.071208540000000 ] mass: 10.811000 reduced_to: 8 - symbol: Sb # 9 coordinates: [ 0.213078000000000, 0.250000000000000, 0.648614410000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 10 coordinates: [ 0.786922000000000, 0.750000000000000, 0.351385590000000 ] mass: 121.760000 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.260000990000000, 0.750000000000000, 0.603232620000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.739999010000000, 0.250000000000000, 0.396767380000000 ] mass: 30.973762 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.764909800000000, 0.750000000000000, 0.929060600000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.030923810000000, 0.250000000000000, 0.833355050000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.465352480000000, 0.250000000000000, 0.853063330000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.146855990000000, 0.929524400000000, 0.680886110000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.146855990000000, 0.570475600000000, 0.680886110000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.540531240000000, 0.750000000000000, 0.621966380000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.823316200000000, 0.250000000000000, 0.561385350000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.176683800000000, 0.750000000000000, 0.438614650000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.459468760000000, 0.250000000000000, 0.378033620000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.853144010000000, 0.429524400000000, 0.319113890000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.853144010000000, 0.070475600000000, 0.319113890000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.534647520000000, 0.750000000000000, 0.146936670000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.969076190000000, 0.750000000000000, 0.166644950000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.235090200000000, 0.250000000000000, 0.070939400000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 10.818206419999999, 0.000000000000000, -0.093477460000000 ] # a - [ 0.000000000000000, 13.605260420000000, 0.000000000000000 ] # b - [ -0.551843320000000, 0.000000000000000, 9.305912220000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.110258945000000, 0.375000000000000, 0.936290860000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.610258945000000, 0.375000000000000, 0.936290860000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.110258945000000, 0.875000000000000, 0.936290860000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.610258945000000, 0.875000000000000, 0.936290860000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.369807880000000, 0.496614320000000, 0.757035180000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.869807880000000, 0.496614320000000, 0.757035180000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.369807880000000, 0.996614320000000, 0.757035180000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.869807880000000, 0.996614320000000, 0.757035180000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.369807880000000, 0.253385680000000, 0.757035180000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.869807880000000, 0.253385680000000, 0.757035180000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.369807880000000, 0.753385680000000, 0.757035180000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.869807880000000, 0.753385680000000, 0.757035180000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.130192120000000, 0.246614320000000, 0.242964820000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.630192120000000, 0.246614320000000, 0.242964820000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.130192120000000, 0.746614320000000, 0.242964820000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.630192120000000, 0.746614320000000, 0.242964820000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.130192120000000, 0.003385680000000, 0.242964820000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.630192120000000, 0.003385680000000, 0.242964820000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.130192120000000, 0.503385680000000, 0.242964820000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.630192120000000, 0.503385680000000, 0.242964820000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.389741055000000, 0.125000000000000, 0.063709140000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.889741055000000, 0.125000000000000, 0.063709140000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.389741055000000, 0.625000000000000, 0.063709140000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.889741055000000, 0.625000000000000, 0.063709140000000 ] mass: 22.989769 reduced_to: 21 - symbol: B # 25 coordinates: [ 0.124813240000000, 0.125000000000000, 0.928791460000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.624813240000000, 0.125000000000000, 0.928791460000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 27 coordinates: [ 0.124813240000000, 0.625000000000000, 0.928791460000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 28 coordinates: [ 0.624813240000000, 0.625000000000000, 0.928791460000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 29 coordinates: [ 0.375186760000000, 0.375000000000000, 0.071208540000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 30 coordinates: [ 0.875186760000000, 0.375000000000000, 0.071208540000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 31 coordinates: [ 0.375186760000000, 0.875000000000000, 0.071208540000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 32 coordinates: [ 0.875186760000000, 0.875000000000000, 0.071208540000000 ] mass: 10.811000 reduced_to: 29 - symbol: Sb # 33 coordinates: [ 0.106539000000000, 0.125000000000000, 0.648614410000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 34 coordinates: [ 0.606539000000000, 0.125000000000000, 0.648614410000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 35 coordinates: [ 0.106539000000000, 0.625000000000000, 0.648614410000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 36 coordinates: [ 0.606539000000000, 0.625000000000000, 0.648614410000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 37 coordinates: [ 0.393461000000000, 0.375000000000000, 0.351385590000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 38 coordinates: [ 0.893461000000000, 0.375000000000000, 0.351385590000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 39 coordinates: [ 0.393461000000000, 0.875000000000000, 0.351385590000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 40 coordinates: [ 0.893461000000000, 0.875000000000000, 0.351385590000000 ] mass: 121.760000 reduced_to: 37 - symbol: P # 41 coordinates: [ 0.130000495000000, 0.375000000000000, 0.603232620000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.630000495000000, 0.375000000000000, 0.603232620000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 43 coordinates: [ 0.130000495000000, 0.875000000000000, 0.603232620000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 44 coordinates: [ 0.630000495000000, 0.875000000000000, 0.603232620000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 45 coordinates: [ 0.369999505000000, 0.125000000000000, 0.396767380000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 46 coordinates: [ 0.869999505000000, 0.125000000000000, 0.396767380000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 47 coordinates: [ 0.369999505000000, 0.625000000000000, 0.396767380000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 48 coordinates: [ 0.869999505000000, 0.625000000000000, 0.396767380000000 ] mass: 30.973762 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.382454900000000, 0.375000000000000, 0.929060600000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.882454900000000, 0.375000000000000, 0.929060600000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.382454900000000, 0.875000000000000, 0.929060600000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.882454900000000, 0.875000000000000, 0.929060600000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.015461905000000, 0.125000000000000, 0.833355050000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.515461905000000, 0.125000000000000, 0.833355050000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.015461905000000, 0.625000000000000, 0.833355050000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.515461905000000, 0.625000000000000, 0.833355050000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.232676240000000, 0.125000000000000, 0.853063330000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.732676240000000, 0.125000000000000, 0.853063330000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.232676240000000, 0.625000000000000, 0.853063330000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.732676240000000, 0.625000000000000, 0.853063330000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.073427995000000, 0.464762200000000, 0.680886110000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.573427995000000, 0.464762200000000, 0.680886110000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.073427995000000, 0.964762200000000, 0.680886110000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.573427995000000, 0.964762200000000, 0.680886110000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.073427995000000, 0.285237800000000, 0.680886110000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.573427995000000, 0.285237800000000, 0.680886110000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.073427995000000, 0.785237800000000, 0.680886110000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.573427995000000, 0.785237800000000, 0.680886110000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.270265620000000, 0.375000000000000, 0.621966380000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.770265620000000, 0.375000000000000, 0.621966380000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.270265620000000, 0.875000000000000, 0.621966380000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.770265620000000, 0.875000000000000, 0.621966380000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.411658100000000, 0.125000000000000, 0.561385350000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.911658100000000, 0.125000000000000, 0.561385350000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.411658100000000, 0.625000000000000, 0.561385350000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.911658100000000, 0.625000000000000, 0.561385350000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.088341900000000, 0.375000000000000, 0.438614650000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.588341900000000, 0.375000000000000, 0.438614650000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.088341900000000, 0.875000000000000, 0.438614650000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.588341900000000, 0.875000000000000, 0.438614650000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.229734380000000, 0.125000000000000, 0.378033620000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.729734380000000, 0.125000000000000, 0.378033620000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.229734380000000, 0.625000000000000, 0.378033620000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.729734380000000, 0.625000000000000, 0.378033620000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.426572005000000, 0.214762200000000, 0.319113890000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.926572005000000, 0.214762200000000, 0.319113890000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.426572005000000, 0.714762200000000, 0.319113890000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.926572005000000, 0.714762200000000, 0.319113890000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.426572005000000, 0.035237800000000, 0.319113890000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.926572005000000, 0.035237800000000, 0.319113890000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.426572005000000, 0.535237800000000, 0.319113890000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.926572005000000, 0.535237800000000, 0.319113890000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.267323760000000, 0.375000000000000, 0.146936670000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.767323760000000, 0.375000000000000, 0.146936670000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.267323760000000, 0.875000000000000, 0.146936670000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.767323760000000, 0.875000000000000, 0.146936670000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.484538095000000, 0.375000000000000, 0.166644950000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.984538095000000, 0.375000000000000, 0.166644950000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.484538095000000, 0.875000000000000, 0.166644950000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.984538095000000, 0.875000000000000, 0.166644950000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.117545100000000, 0.125000000000000, 0.070939400000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.617545100000000, 0.125000000000000, 0.070939400000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.117545100000000, 0.625000000000000, 0.070939400000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.617545100000000, 0.625000000000000, 0.070939400000000 ] mass: 15.999400 reduced_to: 101born_effective_charge:- # 1 (Na) - [ 1.175820620000000, 0.000000000000000, 0.006780750000000 ] - [ 0.000000000000000, 1.069133370000000, 0.000000000000000 ] - [ -0.017073990000000, 0.000000000000000, 1.366943630000000 ]- # 2 (Na) - [ 1.221282680000000, 0.048560210000000, -0.001623340000000 ] - [ -0.002192030000000, 1.077602820000000, -0.024998400000000 ] - [ -0.013346900000000, -0.100715590000000, 1.055931340000000 ]- # 3 (Na) - [ 1.221282680000000, -0.048560210000000, -0.001623340000000 ] - [ 0.002192030000000, 1.077602820000000, 0.024998400000000 ] - [ -0.013346900000000, 0.100715590000000, 1.055931340000000 ]- # 4 (Na) - [ 1.221282680000000, -0.048560210000000, -0.001623340000000 ] - [ 0.002192030000000, 1.077602820000000, 0.024998400000000 ] - [ -0.013346900000000, 0.100715590000000, 1.055931340000000 ]- # 5 (Na) - [ 1.221282680000000, 0.048560210000000, -0.001623340000000 ] - [ -0.002192030000000, 1.077602820000000, -0.024998400000000 ] - [ -0.013346900000000, -0.100715590000000, 1.055931340000000 ]- # 6 (Na) - [ 1.175820620000000, 0.000000000000000, 0.006780750000000 ] - [ 0.000000000000000, 1.069133370000000, 0.000000000000000 ] - [ -0.017073990000000, 0.000000000000000, 1.366943630000000 ]- # 7 (B) - [ 1.363491010000000, 0.000000000000000, -0.052203580000000 ] - [ 0.000000000000000, 0.319460070000000, 0.000000000000000 ] - [ -0.223250440000000, 0.000000000000000, 3.192156570000000 ]- # 8 (B) - [ 1.363491010000000, 0.000000000000000, -0.052203580000000 ] - [ 0.000000000000000, 0.319460070000000, 0.000000000000000 ] - [ -0.223250440000000, 0.000000000000000, 3.192156570000001 ]- # 9 (Sb) - [ 3.178421880000000, 0.000000000000000, 0.337834960000000 ] - [ 0.000000000000000, 4.586747830000000, 0.000000000000000 ] - [ 0.728280700000000, 0.000000000000000, 3.385164440000000 ]- # 10 (Sb) - [ 3.178421880000000, 0.000000000000000, 0.337834960000000 ] - [ 0.000000000000000, 4.586747830000000, 0.000000000000000 ] - [ 0.728280700000000, 0.000000000000000, 3.385164440000001 ]- # 11 (P) - [ 3.049227560000000, 0.000000000000000, 0.847542990000000 ] - [ 0.000000000000000, 4.456040200000000, 0.000000000000000 ] - [ -0.366109090000000, 0.000000000000000, 3.295087120000000 ]- # 12 (P) - [ 3.049227560000000, 0.000000000000000, 0.847542990000000 ] - 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