# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/69245c62-b551-4670-b830-b415883a001e/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 PbCN2 / Pna2_1 (33) / materials id 619032](https://mdr.nims.go.jp/datasets/85697825-3bad-46e4-bb29-95f2eeaf1944) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.522998910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.838150250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.814598049999999 ] # c points: - symbol: Pb # 1 coordinates: [ 0.390534230000000, 0.636228710000000, 0.471247360000000 ] mass: 207.200000 - symbol: Pb # 2 coordinates: [ 0.109465770000000, 0.136228710000000, 0.971247360000000 ] mass: 207.200000 - symbol: Pb # 3 coordinates: [ 0.609465770000000, 0.363771290000000, 0.971247360000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.890534230000000, 0.863771290000000, 0.471247360000000 ] mass: 207.200000 - symbol: C # 5 coordinates: [ 0.383157580000000, 0.898298560000000, 0.971250970000000 ] mass: 12.010700 - symbol: C # 6 coordinates: [ 0.616842420000000, 0.101701440000000, 0.471250970000000 ] mass: 12.010700 - symbol: C # 7 coordinates: [ 0.883157580000000, 0.601701440000000, 0.971250970000000 ] mass: 12.010700 - symbol: C # 8 coordinates: [ 0.116842420000000, 0.398298560000000, 0.471250970000000 ] mass: 12.010700 - symbol: N # 9 coordinates: [ 0.824936020000000, 0.060634340000000, 0.471260360000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.675063980000000, 0.560634340000000, 0.971260360000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.917937500000000, 0.352535150000000, 0.471241330000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.582062500000000, 0.852535150000000, 0.971241330000000 ] mass: 14.006700 - symbol: N # 13 coordinates: [ 0.417937500000000, 0.147464850000000, 0.471241330000000 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.324936020000000, 0.439365660000000, 0.471260360000000 ] mass: 14.006700 - symbol: N # 15 coordinates: [ 0.175063980000000, 0.939365660000000, 0.971260360000000 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.082062500000000, 0.647464850000000, 0.971241330000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.181061053296496, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.084472656528413, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.262150818223168 ] # c*unit_cell: lattice: - [ 5.522998910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.838150250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.814598050000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.390534230000000, 0.636228710000000, 0.471247360000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.109465770000000, 0.136228710000000, 0.971247360000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.609465770000000, 0.363771290000000, 0.971247360000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.890534230000000, 0.863771290000000, 0.471247360000000 ] mass: 207.200000 reduced_to: 4 - symbol: C # 5 coordinates: [ 0.383157580000000, 0.898298560000000, 0.971250970000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 6 coordinates: [ 0.616842420000000, 0.101701440000000, 0.471250970000000 ] mass: 12.010700 reduced_to: 6 - symbol: C # 7 coordinates: [ 0.883157580000000, 0.601701440000000, 0.971250970000000 ] mass: 12.010700 reduced_to: 7 - symbol: C # 8 coordinates: [ 0.116842420000000, 0.398298560000000, 0.471250970000000 ] mass: 12.010700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.824936020000000, 0.060634340000000, 0.471260360000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.675063980000000, 0.560634340000000, 0.971260360000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.917937500000000, 0.352535150000000, 0.471241330000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.582062500000000, 0.852535150000000, 0.971241330000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.417937500000000, 0.147464850000000, 0.471241330000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.324936020000000, 0.439365660000000, 0.471260360000000 ] mass: 14.006700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.175063980000000, 0.939365660000000, 0.971260360000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 16 coordinates: [ 0.082062500000000, 0.647464850000000, 0.971241330000000 ] mass: 14.006700 reduced_to: 16supercell: lattice: - [ 16.568996730000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.838150250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.443794149999999 ] # c points: - symbol: Pb # 1 coordinates: [ 0.130178076666667, 0.636228710000000, 0.157082453333333 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.463511410000000, 0.636228710000000, 0.157082453333333 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 3 coordinates: [ 0.796844743333333, 0.636228710000000, 0.157082453333333 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 4 coordinates: [ 0.130178076666667, 0.636228710000000, 0.490415786666667 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 5 coordinates: [ 0.463511410000000, 0.636228710000000, 0.490415786666667 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 6 coordinates: [ 0.796844743333333, 0.636228710000000, 0.490415786666667 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 7 coordinates: [ 0.130178076666667, 0.636228710000000, 0.823749120000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 8 coordinates: [ 0.463511410000000, 0.636228710000000, 0.823749120000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 9 coordinates: [ 0.796844743333333, 0.636228710000000, 0.823749120000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 10 coordinates: [ 0.036488590000000, 0.136228710000000, 0.323749120000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.369821923333333, 0.136228710000000, 0.323749120000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 12 coordinates: [ 0.703155256666667, 0.136228710000000, 0.323749120000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 13 coordinates: [ 0.036488590000000, 0.136228710000000, 0.657082453333333 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 14 coordinates: [ 0.369821923333333, 0.136228710000000, 0.657082453333333 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 15 coordinates: [ 0.703155256666667, 0.136228710000000, 0.657082453333333 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 16 coordinates: [ 0.036488590000000, 0.136228710000000, 0.990415786666667 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 17 coordinates: [ 0.369821923333333, 0.136228710000000, 0.990415786666667 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 18 coordinates: [ 0.703155256666667, 0.136228710000000, 0.990415786666667 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 19 coordinates: [ 0.203155256666667, 0.363771290000000, 0.323749120000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.536488590000000, 0.363771290000000, 0.323749120000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 21 coordinates: [ 0.869821923333333, 0.363771290000000, 0.323749120000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 22 coordinates: [ 0.203155256666667, 0.363771290000000, 0.657082453333333 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 23 coordinates: [ 0.536488590000000, 0.363771290000000, 0.657082453333333 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 24 coordinates: [ 0.869821923333333, 0.363771290000000, 0.657082453333333 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 25 coordinates: [ 0.203155256666667, 0.363771290000000, 0.990415786666667 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 26 coordinates: [ 0.536488590000000, 0.363771290000000, 0.990415786666667 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 27 coordinates: [ 0.869821923333333, 0.363771290000000, 0.990415786666667 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 28 coordinates: [ 0.296844743333333, 0.863771290000000, 0.157082453333333 ] mass: 207.200000 reduced_to: 28 - symbol: Pb # 29 coordinates: [ 0.630178076666667, 0.863771290000000, 0.157082453333333 ] mass: 207.200000 reduced_to: 28 - symbol: Pb # 30 coordinates: [ 0.963511410000000, 0.863771290000000, 0.157082453333333 ] mass: 207.200000 reduced_to: 28 - symbol: Pb # 31 coordinates: [ 0.296844743333333, 0.863771290000000, 0.490415786666667 ] mass: 207.200000 reduced_to: 28 - symbol: Pb # 32 coordinates: [ 0.630178076666667, 0.863771290000000, 0.490415786666667 ] mass: 207.200000 reduced_to: 28 - symbol: Pb # 33 coordinates: [ 0.963511410000000, 0.863771290000000, 0.490415786666667 ] mass: 207.200000 reduced_to: 28 - symbol: Pb # 34 coordinates: [ 0.296844743333333, 0.863771290000000, 0.823749120000000 ] mass: 207.200000 reduced_to: 28 - symbol: Pb # 35 coordinates: [ 0.630178076666667, 0.863771290000000, 0.823749120000000 ] mass: 207.200000 reduced_to: 28 - symbol: Pb # 36 coordinates: [ 0.963511410000000, 0.863771290000000, 0.823749120000000 ] mass: 207.200000 reduced_to: 28 - symbol: C # 37 coordinates: [ 0.127719193333333, 0.898298560000000, 0.323750323333333 ] mass: 12.010700 reduced_to: 37 - symbol: C # 38 coordinates: [ 0.461052526666667, 0.898298560000000, 0.323750323333333 ] mass: 12.010700 reduced_to: 37 - symbol: C # 39 coordinates: [ 0.794385860000000, 0.898298560000000, 0.323750323333333 ] mass: 12.010700 reduced_to: 37 - symbol: C # 40 coordinates: [ 0.127719193333333, 0.898298560000000, 0.657083656666667 ] mass: 12.010700 reduced_to: 37 - symbol: C # 41 coordinates: [ 0.461052526666667, 0.898298560000000, 0.657083656666667 ] mass: 12.010700 reduced_to: 37 - symbol: C # 42 coordinates: [ 0.794385860000000, 0.898298560000000, 0.657083656666667 ] mass: 12.010700 reduced_to: 37 - symbol: C # 43 coordinates: [ 0.127719193333333, 0.898298560000000, 0.990416990000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 44 coordinates: [ 0.461052526666667, 0.898298560000000, 0.990416990000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 45 coordinates: [ 0.794385860000000, 0.898298560000000, 0.990416990000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 46 coordinates: [ 0.205614140000000, 0.101701440000000, 0.157083656666667 ] mass: 12.010700 reduced_to: 46 - symbol: C # 47 coordinates: [ 0.538947473333333, 0.101701440000000, 0.157083656666667 ] mass: 12.010700 reduced_to: 46 - symbol: C # 48 coordinates: [ 0.872280806666667, 0.101701440000000, 0.157083656666667 ] mass: 12.010700 reduced_to: 46 - symbol: C # 49 coordinates: [ 0.205614140000000, 0.101701440000000, 0.490416990000000 ] mass: 12.010700 reduced_to: 46 - symbol: C # 50 coordinates: [ 0.538947473333333, 0.101701440000000, 0.490416990000000 ] mass: 12.010700 reduced_to: 46 - symbol: C # 51 coordinates: [ 0.872280806666667, 0.101701440000000, 0.490416990000000 ] mass: 12.010700 reduced_to: 46 - symbol: C # 52 coordinates: [ 0.205614140000000, 0.101701440000000, 0.823750323333333 ] mass: 12.010700 reduced_to: 46 - symbol: C # 53 coordinates: [ 0.538947473333333, 0.101701440000000, 0.823750323333333 ] mass: 12.010700 reduced_to: 46 - 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symbol: C # 72 coordinates: [ 0.705614140000000, 0.398298560000000, 0.823750323333333 ] mass: 12.010700 reduced_to: 64 - symbol: N # 73 coordinates: [ 0.274978673333333, 0.060634340000000, 0.157086786666667 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.608312006666667, 0.060634340000000, 0.157086786666667 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.941645340000000, 0.060634340000000, 0.157086786666667 ] mass: 14.006700 reduced_to: 73 - symbol: N # 76 coordinates: [ 0.274978673333333, 0.060634340000000, 0.490420120000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 77 coordinates: [ 0.608312006666667, 0.060634340000000, 0.490420120000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 78 coordinates: [ 0.941645340000000, 0.060634340000000, 0.490420120000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 79 coordinates: [ 0.274978673333333, 0.060634340000000, 0.823753453333333 ] mass: 14.006700 reduced_to: 73 - symbol: N # 80 coordinates: [ 0.608312006666667, 0.060634340000000, 0.823753453333333 ] mass: 14.006700 reduced_to: 73 - 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