# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6cd7df76-c542-4ed7-9abb-fe58f2c31016/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 CsErSiS4 / P2_12_12_1 (19) / materials id 16972](https://mdr.nims.go.jp/datasets/5ab0fe63-eda5-4f0f-8c7c-4311cbd03a29) ## 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_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.258369910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.589283440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.497342570000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.709169870000000, 0.482023100000000, 0.668659130000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.290830130000000, 0.982023100000000, 0.831340870000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.790830130000000, 0.517976900000000, 0.168659130000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.209169870000000, 0.017976900000000, 0.331340870000000 ] mass: 28.085500 - symbol: S # 5 coordinates: [ 0.062334030000000, 0.748663420000000, 0.852399480000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.562334030000000, 0.751336580000000, 0.147600520000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.937665970000000, 0.248663420000000, 0.647600520000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.437665970000000, 0.251336580000000, 0.352399480000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.398544550000000, 0.749982650000000, 0.343034540000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.101455450000000, 0.250017350000000, 0.843034540000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.898544550000000, 0.750017350000000, 0.656965460000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.601455450000000, 0.249982650000000, 0.156965460000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.941416670000000, 0.013212830000000, 0.403873010000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.441416670000000, 0.486787170000000, 0.596126990000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.058583330000000, 0.513212830000000, 0.096126990000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.558583330000000, 0.986787170000000, 0.903873010000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.396498480000000, 0.919988920000000, 0.718548620000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.896498480000000, 0.580011080000000, 0.281451380000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.603501520000000, 0.419988920000000, 0.781451380000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.103501520000000, 0.080011080000000, 0.218548620000000 ] mass: 32.065000 - symbol: Cs # 21 coordinates: [ 0.514012450000000, 0.992339200000000, 0.531410360000000 ] mass: 132.905452 - symbol: Cs # 22 coordinates: [ 0.014012450000000, 0.507660800000000, 0.468589640000000 ] mass: 132.905452 - symbol: Cs # 23 coordinates: [ 0.485987550000000, 0.492339200000000, 0.968589640000000 ] mass: 132.905452 - symbol: Cs # 24 coordinates: [ 0.985987550000000, 0.007660800000000, 0.031410360000000 ] mass: 132.905452 - symbol: Er # 25 coordinates: [ 0.707507270000000, 0.979507390000000, 0.271793870000000 ] mass: 167.259000 - symbol: Er # 26 coordinates: [ 0.207507270000000, 0.520492610000000, 0.728206130000000 ] mass: 167.259000 - symbol: Er # 27 coordinates: [ 0.292492730000000, 0.479507390000000, 0.228206130000000 ] mass: 167.259000 - symbol: Er # 28 coordinates: [ 0.792492730000000, 0.020492610000000, 0.771793870000000 ] mass: 167.259000 reciprocal_lattice: # without 2pi - [ 0.159786016867130, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.151761569995538, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.057151535783185 ] # c*unit_cell: lattice: - [ 6.258369910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.589283440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.497342570000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.709169870000000, 0.482023100000000, 0.668659130000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.290830130000000, 0.982023100000000, 0.831340870000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.790830130000000, 0.517976900000000, 0.168659130000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.209169870000000, 0.017976900000000, 0.331340870000000 ] mass: 28.085500 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.062334030000000, 0.748663420000000, 0.852399480000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.562334030000000, 0.751336580000000, 0.147600520000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.937665970000000, 0.248663420000000, 0.647600520000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.437665970000000, 0.251336580000000, 0.352399480000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.398544550000000, 0.749982650000000, 0.343034540000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.101455450000000, 0.250017350000000, 0.843034540000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.898544550000000, 0.750017350000000, 0.656965460000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.601455450000000, 0.249982650000000, 0.156965460000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.941416670000000, 0.013212830000000, 0.403873010000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.441416670000000, 0.486787170000000, 0.596126990000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.058583330000000, 0.513212830000000, 0.096126990000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.558583330000000, 0.986787170000000, 0.903873010000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.396498480000000, 0.919988920000000, 0.718548620000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.896498480000000, 0.580011080000000, 0.281451380000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.603501520000000, 0.419988920000000, 0.781451380000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.103501520000000, 0.080011080000000, 0.218548620000000 ] mass: 32.065000 reduced_to: 20 - symbol: Cs # 21 coordinates: [ 0.514012450000000, 0.992339200000000, 0.531410360000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.014012450000000, 0.507660800000000, 0.468589640000000 ] mass: 132.905452 reduced_to: 22 - symbol: Cs # 23 coordinates: [ 0.485987550000000, 0.492339200000000, 0.968589640000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 24 coordinates: [ 0.985987550000000, 0.007660800000000, 0.031410360000000 ] mass: 132.905452 reduced_to: 24 - symbol: Er # 25 coordinates: [ 0.707507270000000, 0.979507390000000, 0.271793870000000 ] mass: 167.259000 reduced_to: 25 - symbol: Er # 26 coordinates: [ 0.207507270000000, 0.520492610000000, 0.728206130000000 ] mass: 167.259000 reduced_to: 26 - symbol: Er # 27 coordinates: [ 0.292492730000000, 0.479507390000000, 0.228206130000000 ] mass: 167.259000 reduced_to: 27 - symbol: Er # 28 coordinates: [ 0.792492730000000, 0.020492610000000, 0.771793870000000 ] mass: 167.259000 reduced_to: 28supercell: lattice: - [ 12.516739820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.178566880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.497342570000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.354584935000000, 0.241011550000000, 0.668659130000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.854584935000000, 0.241011550000000, 0.668659130000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.354584935000000, 0.741011550000000, 0.668659130000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.854584935000000, 0.741011550000000, 0.668659130000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.145415065000000, 0.491011550000000, 0.831340870000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.645415065000000, 0.491011550000000, 0.831340870000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.145415065000000, 0.991011550000000, 0.831340870000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 8 coordinates: [ 0.645415065000000, 0.991011550000000, 0.831340870000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 9 coordinates: [ 0.395415065000000, 0.258988450000000, 0.168659130000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.895415065000000, 0.258988450000000, 0.168659130000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.395415065000000, 0.758988450000000, 0.168659130000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.895415065000000, 0.758988450000000, 0.168659130000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.104584935000000, 0.008988450000000, 0.331340870000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.604584935000000, 0.008988450000000, 0.331340870000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.104584935000000, 0.508988450000000, 0.331340870000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.604584935000000, 0.508988450000000, 0.331340870000000 ] mass: 28.085500 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.031167015000000, 0.374331710000000, 0.852399480000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.531167015000000, 0.374331710000000, 0.852399480000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.031167015000000, 0.874331710000000, 0.852399480000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.531167015000000, 0.874331710000000, 0.852399480000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.281167015000000, 0.375668290000000, 0.147600520000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.781167015000000, 0.375668290000000, 0.147600520000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.281167015000000, 0.875668290000000, 0.147600520000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 24 coordinates: [ 0.781167015000000, 0.875668290000000, 0.147600520000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.468832985000000, 0.124331710000000, 0.647600520000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.968832985000000, 0.124331710000000, 0.647600520000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.468832985000000, 0.624331710000000, 0.647600520000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.968832985000000, 0.624331710000000, 0.647600520000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.218832985000000, 0.125668290000000, 0.352399480000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.718832985000000, 0.125668290000000, 0.352399480000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.218832985000000, 0.625668290000000, 0.352399480000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 32 coordinates: [ 0.718832985000000, 0.625668290000000, 0.352399480000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.199272275000000, 0.374991325000000, 0.343034540000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.699272275000000, 0.374991325000000, 0.343034540000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.199272275000000, 0.874991325000000, 0.343034540000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.699272275000000, 0.874991325000000, 0.343034540000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.050727725000000, 0.125008675000000, 0.843034540000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.550727725000000, 0.125008675000000, 0.843034540000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.050727725000000, 0.625008675000000, 0.843034540000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.550727725000000, 0.625008675000000, 0.843034540000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.449272275000000, 0.375008675000000, 0.656965460000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.949272275000000, 0.375008675000000, 0.656965460000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.449272275000000, 0.875008675000000, 0.656965460000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.949272275000000, 0.875008675000000, 0.656965460000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.300727725000000, 0.124991325000000, 0.156965460000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.800727725000000, 0.124991325000000, 0.156965460000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.300727725000000, 0.624991325000000, 0.156965460000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.800727725000000, 0.624991325000000, 0.156965460000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.470708335000000, 0.006606415000000, 0.403873010000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.970708335000000, 0.006606415000000, 0.403873010000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.470708335000000, 0.506606415000000, 0.403873010000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.970708335000000, 0.506606415000000, 0.403873010000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.220708335000000, 0.243393585000000, 0.596126990000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.720708335000000, 0.243393585000000, 0.596126990000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.220708335000000, 0.743393585000000, 0.596126990000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.720708335000000, 0.743393585000000, 0.596126990000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.029291665000000, 0.256606415000000, 0.096126990000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.529291665000000, 0.256606415000000, 0.096126990000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.029291665000000, 0.756606415000000, 0.096126990000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.529291665000000, 0.756606415000000, 0.096126990000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.279291665000000, 0.493393585000000, 0.903873010000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.779291665000000, 0.493393585000000, 0.903873010000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.279291665000000, 0.993393585000000, 0.903873010000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.779291665000000, 0.993393585000000, 0.903873010000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.198249240000000, 0.459994460000000, 0.718548620000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.698249240000000, 0.459994460000000, 0.718548620000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.198249240000000, 0.959994460000000, 0.718548620000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.698249240000000, 0.959994460000000, 0.718548620000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.448249240000000, 0.290005540000000, 0.281451380000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.948249240000000, 0.290005540000000, 0.281451380000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.448249240000000, 0.790005540000000, 0.281451380000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.948249240000000, 0.790005540000000, 0.281451380000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.301750760000000, 0.209994460000000, 0.781451380000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.801750760000000, 0.209994460000000, 0.781451380000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.301750760000000, 0.709994460000000, 0.781451380000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.801750760000000, 0.709994460000000, 0.781451380000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.051750760000000, 0.040005540000000, 0.218548620000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.551750760000000, 0.040005540000000, 0.218548620000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.051750760000000, 0.540005540000000, 0.218548620000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.551750760000000, 0.540005540000000, 0.218548620000000 ] mass: 32.065000 reduced_to: 77 - symbol: Cs # 81 coordinates: [ 0.257006225000000, 0.496169600000000, 0.531410360000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 82 coordinates: [ 0.757006225000000, 0.496169600000000, 0.531410360000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 83 coordinates: [ 0.257006225000000, 0.996169600000000, 0.531410360000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 84 coordinates: [ 0.757006225000000, 0.996169600000000, 0.531410360000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 85 coordinates: [ 0.007006225000000, 0.253830400000000, 0.468589640000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 86 coordinates: [ 0.507006225000000, 0.253830400000000, 0.468589640000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 87 coordinates: [ 0.007006225000000, 0.753830400000000, 0.468589640000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 88 coordinates: [ 0.507006225000000, 0.753830400000000, 0.468589640000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 89 coordinates: [ 0.242993775000000, 0.246169600000000, 0.968589640000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 90 coordinates: [ 0.742993775000000, 0.246169600000000, 0.968589640000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 91 coordinates: [ 0.242993775000000, 0.746169600000000, 0.968589640000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 92 coordinates: [ 0.742993775000000, 0.746169600000000, 0.968589640000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 93 coordinates: [ 0.492993775000000, 0.003830400000000, 0.031410360000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 94 coordinates: [ 0.992993775000000, 0.003830400000000, 0.031410360000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 95 coordinates: [ 0.492993775000000, 0.503830400000000, 0.031410360000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 96 coordinates: [ 0.992993775000000, 0.503830400000000, 0.031410360000000 ] mass: 132.905452 reduced_to: 93 - symbol: Er # 97 coordinates: [ 0.353753635000000, 0.489753695000000, 0.271793870000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 98 coordinates: [ 0.853753635000000, 0.489753695000000, 0.271793870000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 99 coordinates: [ 0.353753635000000, 0.989753695000000, 0.271793870000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 100 coordinates: [ 0.853753635000000, 0.989753695000000, 0.271793870000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 101 coordinates: [ 0.103753635000000, 0.260246305000000, 0.728206130000000 ] mass: 167.259000 reduced_to: 101 - symbol: Er # 102 coordinates: [ 0.603753635000000, 0.260246305000000, 0.728206130000000 ] mass: 167.259000 reduced_to: 101 - symbol: Er # 103 coordinates: [ 0.103753635000000, 0.760246305000000, 0.728206130000000 ] mass: 167.259000 reduced_to: 101 - symbol: Er # 104 coordinates: [ 0.603753635000000, 0.760246305000000, 0.728206130000000 ] mass: 167.259000 reduced_to: 101 - symbol: Er # 105 coordinates: [ 0.146246365000000, 0.239753695000000, 0.228206130000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 106 coordinates: [ 0.646246365000000, 0.239753695000000, 0.228206130000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 107 coordinates: [ 0.146246365000000, 0.739753695000000, 0.228206130000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 108 coordinates: [ 0.646246365000000, 0.739753695000000, 0.228206130000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 109 coordinates: [ 0.396246365000000, 0.010246305000000, 0.771793870000000 ] mass: 167.259000 reduced_to: 109 - symbol: Er # 110 coordinates: [ 0.896246365000000, 0.010246305000000, 0.771793870000000 ] mass: 167.259000 reduced_to: 109 - symbol: Er # 111 coordinates: [ 0.396246365000000, 0.510246305000000, 0.771793870000000 ] mass: 167.259000 reduced_to: 109 - symbol: Er # 112 coordinates: [ 0.896246365000000, 0.510246305000000, 0.771793870000000 ] mass: 167.259000 reduced_to: 109born_effective_charge:- # 1 (Si) - [ 3.014633510000000, 0.078277240000000, -0.061712530000000 ] - [ 0.028307220000000, 2.501562630000000, -0.455452360000000 ] - [ 0.311411380000000, -0.045553090000000, 1.499486390000000 ]- # 2 (Si) - [ 3.014633510000001, -0.078277240000000, -0.061712530000000 ] - [ -0.028307220000000, 2.501562630000000, 0.455452360000000 ] - [ 0.311411380000000, 0.045553090000000, 1.499486390000000 ]- # 3 (Si) - [ 3.014633510000001, 0.078277240000000, 0.061712530000000 ] - [ 0.028307220000000, 2.501562630000000, 0.455452360000000 ] - [ -0.311411380000000, 0.045553090000000, 1.499486390000000 ]- # 4 (Si) - [ 3.014633510000001, -0.078277240000000, 0.061712530000000 ] - [ -0.028307220000000, 2.501562630000000, -0.455452360000000 ] - [ -0.311411380000000, -0.045553090000000, 1.499486390000000 ]- # 5 (S) - [ -1.905613190000000, -0.032436860000000, 0.013343300000000 ] - [ -0.050045920000000, -2.142077890000000, -0.179674180000000 ] - [ -0.013584380000000, -0.041286680000000, -1.242540140000000 ]- # 6 (S) - [ -1.905613190000000, 0.032436860000000, -0.013343300000000 ] - [ 0.050045920000000, -2.142077890000000, -0.179674180000000 ] - [ 0.013584380000000, -0.041286680000000, -1.242540140000000 ]- # 7 (S) - [ -1.905613190000000, 0.032436860000000, 0.013343300000000 ] - [ 0.050045920000000, -2.142077890000000, 0.179674180000000 ] - [ -0.013584380000000, 0.041286680000000, -1.242540140000000 ]- # 8 (S) - [ -1.905613190000000, -0.032436860000000, -0.013343300000000 ] - [ -0.050045920000000, -2.142077890000000, 0.179674180000000 ] - [ 0.013584380000000, 0.041286680000000, -1.242540140000000 ]- # 9 (S) - [ -1.961278450000000, 0.110580830000000, 0.203501200000000 ] - [ 0.121088890000000, -2.405220540000000, -0.253813610000000 ] - [ 0.101991340000000, -0.158972760000000, -1.150037740000000 ]- # 10 (S) - [ -1.961278450000000, 0.110580830000000, -0.203501200000000 ] - [ 0.121088890000000, -2.405220540000000, 0.253813610000000 ] - [ -0.101991340000000, 0.158972760000000, -1.150037740000000 ]- # 11 (S) - [ -1.961278450000000, -0.110580830000000, -0.203501200000000 ] - [ -0.121088890000000, -2.405220540000000, -0.253813610000000 ] - [ -0.101991340000000, -0.158972760000000, -1.150037740000000 ]- # 12 (S) - [ -1.961278450000000, -0.110580830000000, 0.203501200000000 ] - [ -0.121088890000000, -2.405220540000000, 0.253813610000000 ] - [ 0.101991340000000, 0.158972760000000, -1.150037740000000 ]- # 13 (S) - [ -2.339505180000000, -0.078196180000000, 0.180997850000000 ] - [ -0.106193250000000, -1.142014040000000, -0.030377740000000 ] - [ 0.323809790000000, -0.080408170000000, -1.784041860000000 ]- # 14 (S) - [ -2.339505180000000, 0.078196180000000, -0.180997850000000 ] - [ 0.106193250000000, -1.142014040000000, -0.030377740000000 ] - [ -0.323809790000000, -0.080408170000000, -1.784041860000000 ]- # 15 (S) - [ -2.339505180000000, 0.078196180000000, 0.180997850000000 ] - [ 0.106193250000000, -1.142014040000000, 0.030377740000000 ] - [ 0.323809790000000, 0.080408170000000, -1.784041860000000 ]- # 16 (S) - [ -2.339505180000000, -0.078196180000000, -0.180997850000000 ] - [ -0.106193250000000, -1.142014040000000, 0.030377740000000 ] - [ -0.323809790000000, 0.080408170000000, -1.784041860000000 ]- # 17 (S) - [ -2.222395520000000, -0.398261010000000, 0.226314630000000 ] - [ -0.394700720000000, -1.736416670000000, -0.423373190000000 ] - [ 0.122907670000000, -0.197746190000000, -1.366828650000000 ]- # 18 (S) - [ -2.222395520000000, 0.398261010000000, -0.226314630000000 ] - [ 0.394700720000000, -1.736416670000000, -0.423373190000000 ] - [ -0.122907670000000, -0.197746190000000, -1.366828650000000 ]- # 19 (S) - [ -2.222395520000000, 0.398261010000000, 0.226314630000000 ] - [ 0.394700720000000, -1.736416670000000, 0.423373190000000 ] - [ 0.122907670000000, 0.197746190000000, -1.366828650000000 ]- # 20 (S) - [ -2.222395520000000, -0.398261010000000, -0.226314630000000 ] - [ -0.394700720000000, -1.736416670000000, 0.423373190000000 ] - [ -0.122907670000000, 0.197746190000000, -1.366828650000000 ]- # 21 (Cs) - [ 1.166165650000000, -0.010943090000000, 0.012796450000000 ] - [ -0.007751360000000, 1.313473220000000, -0.039897060000000 ] - [ 0.009955320000000, -0.048229290000000, 1.961621390000000 ]- # 22 (Cs) - [ 1.166165650000000, 0.010943090000000, -0.012796450000000 ] - [ 0.007751360000000, 1.313473220000000, -0.039897060000000 ] - [ -0.009955320000000, -0.048229290000000, 1.961621390000000 ]- # 23 (Cs) - [ 1.166165650000000, 0.010943090000000, 0.012796450000000 ] - [ 0.007751360000000, 1.313473220000000, 0.039897060000000 ] - [ 0.009955320000000, 0.048229290000000, 1.961621390000000 ]- # 24 (Cs) - [ 1.166165650000000, -0.010943090000000, -0.012796450000000 ] - [ -0.007751360000000, 1.313473220000000, 0.039897060000000 ] - [ -0.009955320000000, 0.048229290000000, 1.961621390000000 ]- # 25 (Er) - [ 4.247993150000000, 0.038681900000000, -0.192354800000000 ] - [ 0.077605230000000, 3.610693300000000, -0.067572890000000 ] - [ 0.094409300000000, 0.158806800000000, 2.082340630000000 ]- # 26 (Er) - [ 4.247993150000000, -0.038681900000000, 0.192354800000000 ] - [ -0.077605230000000, 3.610693300000000, -0.067572890000000 ] - [ -0.094409300000000, 0.158806800000000, 2.082340630000000 ]- # 27 (Er) - [ 4.247993150000000, -0.038681900000000, -0.192354800000000 ] - [ -0.077605230000000, 3.610693300000000, 0.067572890000000 ] - [ 0.094409300000000, -0.158806800000000, 2.082340630000000 ]- # 28 (Er) - [ 4.247993150000000, 0.038681900000000, 0.192354800000000 ] - [ 0.077605230000000, 3.610693300000000, 0.067572890000000 ] - [ -0.094409300000000, -0.158806800000000, 2.082340630000000 ]dielectric_constant: - [ 5.195886020000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.099979440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.141521400000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2221404000000000, -0.0030448200000000, -0.0083663100000000 ] - [ 0.0007222700000000, -0.0018757900000000, -0.0008046400000000 ] - [ -0.0075982200000000, -0.0018487400000000, -0.0010876600000000 ] - [ -0.0021520700000000, -0.0016907500000000, -0.0013042000000000 ] - [ 0.0034011400000000, -0.0021802500000000, -0.0008047300000000 ] - [ 0.0043360900000000, -0.0009954100000000, 0.0017721000000000 ] - [ 0.0034051300000000, -0.0008372400000000, 0.0008503800000000 ] - [ 0.0043385200000000, -0.0020943400000000, 0.0018172500000000 ] - [ 0.0026616900000000, 0.0015476700000000, -0.0013796900000000 ] - [ 0.0035855700000000, 0.0017417200000000, -0.0010270600000000 ] - [ 0.0028572400000000, 0.0016194900000000, -0.0012470600000000 ] - 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