# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9a8df81a-3a60-4a36-b62b-e666855addd1/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 RbPSe3 / P3_121 (152) / materials id 571464](https://mdr.nims.go.jp/datasets/3eb9bf17-0d12-4ad8-83f1-1e08e59cf576) ## 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: "P3_121" number: 152 Hall_symbol: "P 31 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.366123100000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.683061540000000, 6.379249750000000, 0.000000000000000 ] # b - 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symbol: Se # 117 coordinates: [ 0.367076050000000, 0.016506645000000, 0.724664420000000 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 118 coordinates: [ 0.867076050000000, 0.016506645000000, 0.724664420000000 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 119 coordinates: [ 0.367076050000000, 0.516506645000000, 0.724664420000000 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 120 coordinates: [ 0.867076050000000, 0.516506645000000, 0.724664420000000 ] mass: 78.960000 reduced_to: 117born_effective_charge:- # 1 (Rb) - [ 1.463389890000000, -0.051284440000000, 0.067501590000000 ] - [ 0.064227060000000, 1.261193220000000, -0.025440630000000 ] - [ -0.003815440000000, 0.029209700000000, 1.196506170000000 ]- # 2 (Rb) - [ 1.463389890160785, 0.051284440000000, -0.067501590000000 ] - [ -0.064227060633920, 1.261193219839215, -0.025440629788371 ] - [ 0.003815440091577, 0.029209700000000, 1.196506170000000 ]- # 3 (Rb) - [ 1.317346706826779, 0.148545132216439, 0.011718563161202 ] - [ 0.033033631491621, 1.407236403173221, 0.071178406499647 ] - [ 0.023388622114590, -0.017909118015591, 1.196506170000000 ]- # 4 (Rb) - [ 1.317346706361065, -0.148545132216439, -0.011718563161202 ] - [ -0.033033631209802, 1.407236403638935, 0.071178406536387 ] - [ -0.023388622170738, -0.017909118015591, 1.196506170000000 ]- # 5 (Rb) - [ 1.306138068367324, 0.026562321197423, -0.055783026838798 ] - [ 0.142073821251203, 1.418445041632676, -0.045737776536387 ] - [ 0.027204062170738, -0.011300581984409, 1.196506170000000 ]- # 6 (Rb) - [ 1.306138068284047, -0.026562321197423, 0.055783026838798 ] - [ -0.142073820899102, 1.418445041715953, -0.045737776711276 ] - [ -0.027204062206167, -0.011300581984409, 1.196506170000000 ]- # 7 (P) - [ 1.718101500000000, -0.081199220000000, 0.235151940000000 ] - [ -0.395493750000000, 2.355314670000000, -0.362885360000000 ] - [ 1.261461780000000, 0.141780470000000, 1.175293580000000 ]- # 8 (P) - [ 1.989597266572849, 0.552241907013944, 0.196691970988814 ] - [ 0.237947372588736, 2.083818903427151, 0.385090232722039 ] - [ -0.753516376721587, 1.021567715272614, 1.175293580000000 ]- # 9 (P) - [ 1.718101500254573, 0.081199220000000, -0.235151940000000 ] - [ 0.395493751997768, 2.355314669745427, -0.362885359262760 ] - [ -1.261461779555495, 0.141780470000000, 1.175293580000000 ]- # 10 (P) - [ 1.989597264841480, -0.552241907013945, -0.196691970988814 ] - [ -0.237947372293336, 2.083818905158520, 0.385090233338701 ] - [ 0.753516379924371, 1.021567715272614, 1.175293580000000 ]- # 11 (P) - [ 2.402425489164923, -0.000399112831586, 0.431843910988814 ] - [ 0.313895417481111, 1.670990680835077, -0.022204874075941 ] - [ 0.507945399631125, -1.163348185272614, 1.175293580000000 ]- # 12 (P) - [ 2.402425489166174, 0.000399112831586, -0.431843910988814 ] - [ -0.313895419774280, 1.670990680833826, -0.022204872722039 ] - [ -0.507945403278413, -1.163348185272614, 1.175293580000000 ]- # 13 (Se) - [ -1.810451460000000, -0.780432850000000, -0.008228060000000 ] - [ -0.673488880000000, -0.991749230000000, -0.014933790000000 ] - [ 0.076214570000000, 0.273095000000000, -1.272522810000000 ]- # 14 (Se) - [ -1.825991366225572, -0.664516915910631, -0.017047071562438 ] - [ -0.771460875142396, -0.976209323774428, 0.000341186069412 ] - [ 0.274614491654664, -0.070543746426033, -1.272522810000000 ]- # 15 (Se) - [ -0.203418480000000, 0.025167910000000, -0.214475070000000 ] - [ 0.146372050000000, -1.024810810000000, 0.141182510000000 ] - [ -0.308052490000000, 1.148539880000000, -0.093622770000000 ]- # 16 (Se) - [ -0.745183744492811, 0.459160374681174, 0.015030105283818 ] - [ 0.337956231071803, -0.483045545507189, -0.256332113429906 ] - [ 0.840638463314831, -0.841051224350892, -0.093622770000000 ]- # 17 (Se) - [ -1.847417730000000, 0.798871620000000, 0.405812050000000 ] - [ 0.678618010000000, -0.920151580000000, -0.232792900000000 ] - [ 0.234784970000000, -0.293440130000000, -1.005654190000000 ]- # 18 (Se) - [ -0.203418480078906, -0.025167910000000, 0.214475070000000 ] - [ -0.146372052575200, -1.024810809921094, 0.141182509327585 ] - [ 0.308052493600862, 1.148539880000000, -0.093622770000000 ]- # 19 (Se) - [ -0.566858211109263, -0.044500013285581, -0.008819011562438 ] - [ 0.062443948663242, -2.235342478890737, 0.014592603984034 ] - [ 0.198399921875830, -0.202551253573967, -1.272522810000000 ]- # 20 (Se) - [ -0.745183745932354, -0.459160374681174, -0.015030105283818 ] - [ -0.337956230249956, -0.483045544067646, -0.256332113382784 ] - [ -0.840638465951665, -0.841051224350892, -0.093622770000000 ]- # 21 (Se) - [ -1.791739891687395, 0.710763627483465, 0.404510590238484 ] - [ 0.831017231698319, -0.975829418312606, -0.235047094422553 ] - [ 0.371519091494142, -0.056609684418749, -1.005654190000000 ]- # 22 (Se) - [ -0.512196341090773, -0.092272418920429, 0.001301459761516 ] - [ 0.027981185813764, -2.255372968909227, 0.467839993150265 ] - [ -0.136734120574159, 0.350049814418749, -1.005654190000000 ]- # 23 (Se) - [ -1.810451457553215, 0.780432850000000, 0.008228060000000 ] - [ 0.673488882566767, -0.991749232446786, -0.014933790025796 ] - [ -0.076214569143802, 0.273095000000000, -1.272522810000000 ]- # 24 (Se) - [ -1.847417732504595, -0.798871620000000, -0.405812050000000 ] - [ -0.678618007092868, -0.920151577495406, -0.232792898727712 ] - [ -0.234784970919983, -0.293440130000000, -1.005654190000000 ]- # 25 (Se) - [ -0.512196340801483, 0.092272418920429, -0.001301459761516 ] - [ -0.027981191278910, -2.255372969198517, 0.467839993154345 ] - [ 0.136734121671623, 0.350049814418749, -1.005654190000000 ]- # 26 (Se) - [ -0.566858210969749, 0.044500013285581, 0.008819011562438 ] - [ -0.062443953894215, -2.235342479030251, 0.014592603956385 ] - [ -0.198399922510862, -0.202551253573967, -1.272522810000000 ]- # 27 (Se) - [ -1.791739893915755, -0.710763627483465, -0.404510590238484 ] - [ -0.831017229140305, -0.975829416084245, -0.235047093154345 ] - [ -0.371519091671623, -0.056609684418749, -1.005654190000000 ]- # 28 (Se) - [ -0.893741709352642, 0.252186251510975, 0.229505175283818 ] - [ 0.373390392394361, -0.334487580647358, 0.115149603382784 ] - [ 1.148690955951665, -0.307488655649108, -0.093622770000000 ]- # 29 (Se) - [ -0.893741710143287, -0.252186251510975, -0.229505175283818 ] - [ -0.373390390641007, -0.334487579856713, 0.115149604102321 ] - [ -1.148690956915693, -0.307488655649108, -0.093622770000000 ]- # 30 (Se) - [ -1.825991364142202, 0.664516915910631, 0.017047071562438 ] - [ 0.771460877806603, -0.976209325857798, 0.000341186015966 ] - [ -0.274614491875830, -0.070543746426033, -1.272522810000000 ]dielectric_constant: - [ 5.550433850000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.550433850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.776488320000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0164263500000000, 0.0003432000000000, -0.0011086900000000 ] - [ 0.0002512300000000, 0.0002128300000000, 0.0000251600000000 ] - [ -0.0003115000000000, -0.0001040600000000, -0.0000489500000000 ] - [ -0.0003145200000000, 0.0005175000000000, -0.0000309300000000 ] - [ -0.0002771800000000, -0.0004799200000000, -0.0000759500000000 ] - 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