# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/64155b6f-2496-4a89-962b-2209656f3191/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 ZrCl4 / P2/c (13) / materials id 569175](https://mdr.nims.go.jp/datasets/a1de5539-9fc2-4994-8734-e44de8686204) ## 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/c" number: 13 Hall_symbol: "-P 2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 6.464518850000000, 0.000000000000000, 0.042679640000000 ] # a - [ 0.000000000000000, 7.569437650000000, 0.000000000000000 ] # b - [ -1.941890730000000, 0.000000000000000, 5.885787750000000 ] # c points: - symbol: Zr # 1 coordinates: [ 0.000000000000000, 0.839140400000000, 0.750000000000000 ] mass: 91.224000 - symbol: Zr # 2 coordinates: [ 0.000000000000000, 0.160859600000000, 0.250000000000000 ] mass: 91.224000 - symbol: Cl # 3 coordinates: [ 0.748965270000000, 0.356225260000000, 0.025651810000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.221417340000000, 0.895287630000000, 0.492257270000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.778582660000000, 0.104712370000000, 0.507742730000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.251034730000000, 0.643774740000000, 0.974348190000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.778582660000000, 0.895287630000000, 0.007742730000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.748965270000000, 0.643774740000000, 0.525651810000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.251034730000000, 0.356225260000000, 0.474348190000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.221417340000000, 0.104712370000000, 0.992257270000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.154354333639150, 0.000000000000000, 0.050925935891792 ] # a* - [ 0.000000000000000, 0.132110210327183, 0.000000000000000 ] # b* - [ -0.001119270295154, 0.000000000000000, 0.169531512479273 ] # c*unit_cell: lattice: - [ 6.464518850000000, 0.000000000000000, 0.042679640000000 ] # a - [ 0.000000000000000, 7.569437650000000, 0.000000000000000 ] # b - [ -1.941890730000000, 0.000000000000000, 5.885787750000000 ] # c points: - symbol: Zr # 1 coordinates: [ 0.000000000000000, 0.839140400000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 2 coordinates: [ 0.000000000000000, 0.160859600000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.748965270000000, 0.356225260000000, 0.025651810000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.221417340000000, 0.895287630000000, 0.492257270000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.778582660000000, 0.104712370000000, 0.507742730000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.251034730000000, 0.643774740000000, 0.974348190000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.778582660000000, 0.895287630000000, 0.007742730000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.748965270000000, 0.643774740000000, 0.525651810000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.251034730000000, 0.356225260000000, 0.474348190000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.221417340000000, 0.104712370000000, 0.992257270000000 ] mass: 35.453000 reduced_to: 10supercell: lattice: - [ 12.929037700000000, 0.000000000000000, 0.085359280000000 ] # a - [ 0.000000000000000, 15.138875300000000, 0.000000000000000 ] # b - [ -5.825672190000000, 0.000000000000000, 17.657363250000003 ] # c points: - symbol: Zr # 1 coordinates: [ 0.000000000000000, 0.419570200000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 2 coordinates: [ 0.500000000000000, 0.419570200000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 3 coordinates: [ 0.000000000000000, 0.919570200000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 4 coordinates: [ 0.500000000000000, 0.919570200000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 5 coordinates: [ 0.000000000000000, 0.419570200000000, 0.583333333333333 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 6 coordinates: [ 0.500000000000000, 0.419570200000000, 0.583333333333333 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 7 coordinates: [ 0.000000000000000, 0.919570200000000, 0.583333333333333 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 8 coordinates: [ 0.500000000000000, 0.919570200000000, 0.583333333333333 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 9 coordinates: [ 0.000000000000000, 0.419570200000000, 0.916666666666667 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 10 coordinates: [ 0.500000000000000, 0.419570200000000, 0.916666666666667 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 11 coordinates: [ 0.000000000000000, 0.919570200000000, 0.916666666666667 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 12 coordinates: [ 0.500000000000000, 0.919570200000000, 0.916666666666667 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 13 coordinates: [ 0.000000000000000, 0.080429800000000, 0.083333333333333 ] mass: 91.224000 reduced_to: 13 - symbol: Zr # 14 coordinates: [ 0.500000000000000, 0.080429800000000, 0.083333333333333 ] mass: 91.224000 reduced_to: 13 - symbol: Zr # 15 coordinates: [ 0.000000000000000, 0.580429800000000, 0.083333333333333 ] mass: 91.224000 reduced_to: 13 - symbol: Zr # 16 coordinates: [ 0.500000000000000, 0.580429800000000, 0.083333333333333 ] mass: 91.224000 reduced_to: 13 - symbol: Zr # 17 coordinates: [ 0.000000000000000, 0.080429800000000, 0.416666666666667 ] mass: 91.224000 reduced_to: 13 - symbol: Zr # 18 coordinates: [ 0.500000000000000, 0.080429800000000, 0.416666666666667 ] mass: 91.224000 reduced_to: 13 - symbol: Zr # 19 coordinates: [ 0.000000000000000, 0.580429800000000, 0.416666666666667 ] mass: 91.224000 reduced_to: 13 - symbol: Zr # 20 coordinates: [ 0.500000000000000, 0.580429800000000, 0.416666666666667 ] mass: 91.224000 reduced_to: 13 - symbol: Zr # 21 coordinates: [ 0.000000000000000, 0.080429800000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 13 - symbol: Zr # 22 coordinates: [ 0.500000000000000, 0.080429800000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 13 - symbol: Zr # 23 coordinates: [ 0.000000000000000, 0.580429800000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 13 - symbol: Zr # 24 coordinates: [ 0.500000000000000, 0.580429800000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 13 - symbol: Cl # 25 coordinates: [ 0.374482635000000, 0.178112630000000, 0.008550603333333 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.874482635000000, 0.178112630000000, 0.008550603333333 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.374482635000000, 0.678112630000000, 0.008550603333333 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.874482635000000, 0.678112630000000, 0.008550603333333 ] mass: 35.453000 reduced_to: 25 - 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symbol: Cl # 74 coordinates: [ 0.889291330000000, 0.447643815000000, 0.002580910000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.389291330000000, 0.947643815000000, 0.002580910000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.889291330000000, 0.947643815000000, 0.002580910000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.389291330000000, 0.447643815000000, 0.335914243333333 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 78 coordinates: [ 0.889291330000000, 0.447643815000000, 0.335914243333333 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 79 coordinates: [ 0.389291330000000, 0.947643815000000, 0.335914243333333 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 80 coordinates: [ 0.889291330000000, 0.947643815000000, 0.335914243333333 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 81 coordinates: [ 0.389291330000000, 0.447643815000000, 0.669247576666667 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 82 coordinates: [ 0.889291330000000, 0.447643815000000, 0.669247576666667 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 83 coordinates: [ 0.389291330000000, 0.947643815000000, 0.669247576666667 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 84 coordinates: [ 0.889291330000000, 0.947643815000000, 0.669247576666667 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 85 coordinates: [ 0.374482635000000, 0.321887370000000, 0.175217270000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.874482635000000, 0.321887370000000, 0.175217270000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.374482635000000, 0.821887370000000, 0.175217270000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.874482635000000, 0.821887370000000, 0.175217270000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.374482635000000, 0.321887370000000, 0.508550603333333 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 90 coordinates: [ 0.874482635000000, 0.321887370000000, 0.508550603333333 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 91 coordinates: [ 0.374482635000000, 0.821887370000000, 0.508550603333333 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 92 coordinates: [ 0.874482635000000, 0.821887370000000, 0.508550603333333 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 93 coordinates: [ 0.374482635000000, 0.321887370000000, 0.841883936666667 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 94 coordinates: [ 0.874482635000000, 0.321887370000000, 0.841883936666667 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 95 coordinates: [ 0.374482635000000, 0.821887370000000, 0.841883936666667 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 96 coordinates: [ 0.874482635000000, 0.821887370000000, 0.841883936666667 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 97 coordinates: [ 0.125517365000000, 0.178112630000000, 0.158116063333333 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 98 coordinates: [ 0.625517365000000, 0.178112630000000, 0.158116063333333 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 99 coordinates: [ 0.125517365000000, 0.678112630000000, 0.158116063333333 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 100 coordinates: [ 0.625517365000000, 0.678112630000000, 0.158116063333333 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 101 coordinates: [ 0.125517365000000, 0.178112630000000, 0.491449396666667 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 102 coordinates: [ 0.625517365000000, 0.178112630000000, 0.491449396666667 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 103 coordinates: [ 0.125517365000000, 0.678112630000000, 0.491449396666667 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 104 coordinates: [ 0.625517365000000, 0.678112630000000, 0.491449396666667 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 105 coordinates: [ 0.125517365000000, 0.178112630000000, 0.824782730000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 106 coordinates: [ 0.625517365000000, 0.178112630000000, 0.824782730000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 107 coordinates: [ 0.125517365000000, 0.678112630000000, 0.824782730000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 108 coordinates: [ 0.625517365000000, 0.678112630000000, 0.824782730000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 109 coordinates: [ 0.110708670000000, 0.052356185000000, 0.330752423333333 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 110 coordinates: [ 0.610708670000000, 0.052356185000000, 0.330752423333333 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 111 coordinates: [ 0.110708670000000, 0.552356185000000, 0.330752423333333 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 112 coordinates: [ 0.610708670000000, 0.552356185000000, 0.330752423333333 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 113 coordinates: [ 0.110708670000000, 0.052356185000000, 0.664085756666667 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 114 coordinates: [ 0.610708670000000, 0.052356185000000, 0.664085756666667 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 115 coordinates: [ 0.110708670000000, 0.552356185000000, 0.664085756666667 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 116 coordinates: [ 0.610708670000000, 0.552356185000000, 0.664085756666667 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 117 coordinates: [ 0.110708670000000, 0.052356185000000, 0.997419090000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 118 coordinates: [ 0.610708670000000, 0.052356185000000, 0.997419090000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 119 coordinates: [ 0.110708670000000, 0.552356185000000, 0.997419090000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 120 coordinates: [ 0.610708670000000, 0.552356185000000, 0.997419090000000 ] mass: 35.453000 reduced_to: 109born_effective_charge:- # 1 (Zr) - [ 3.116909820000000, 0.000000000000000, -0.264600840000000 ] - [ 0.000000000000000, 3.727370120000000, 0.000000000000000 ] - [ -0.241098820000000, 0.000000000000000, 4.753420570000000 ]- # 2 (Zr) - [ 3.116909820000001, 0.000000000000000, -0.264600840000000 ] - [ 0.000000000000000, 3.727370120000000, 0.000000000000000 ] - [ -0.241098820000000, 0.000000000000000, 4.753420570000000 ]- # 3 (Cl) - [ -0.654444370000000, 0.466133570000000, -0.360524710000000 ] - [ 0.559641650000000, -1.026582020000000, 0.604728760000000 ] - [ -0.430962610000000, 0.537872210000000, -0.927147520000000 ]- # 4 (Cl) - [ -0.904010540000000, -0.066369280000000, 0.492825130000000 ] - [ -0.065405470000000, -0.837103040000000, 0.589374510000000 ] - 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