# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/84a6ab3d-4454-4712-a700-74c90a426c38/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 K3GaS3 / P2_1/c (14) / materials id 541686](https://mdr.nims.go.jp/datasets/9ed5a330-41a9-4670-973d-0ecedc6e2d8c) ## 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/c" number: 14 Hall\_symbol: "-P 2ybc" supercell\_matrix: - \[ 2, 0, 0 \] - \[ 0, 1, 0 \] - \[ 0, 0, 2 \] primitive\_cell: lattice: - \[ 7.748496350000000, 0.000000000000000, 0.033095350000000 \] # a - 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symbol: K # 9 coordinates: \[ 0.624531120000000, 0.380477990000000, 0.472047780000000 \] mass: 39.098300 - symbol: K # 10 coordinates: \[ 0.375468880000000, 0.880477990000000, 0.027952220000000 \] mass: 39.098300 - symbol: K # 11 coordinates: \[ 0.375468880000000, 0.619522010000000, 0.527952220000000 \] mass: 39.098300 - symbol: K # 12 coordinates: \[ 0.624531120000000, 0.119522010000000, 0.972047780000000 \] mass: 39.098300 - symbol: Ga # 13 coordinates: \[ 0.940498670000000, 0.063104550000000, 0.837605590000000 \] mass: 69.723000 - symbol: Ga # 14 coordinates: \[ 0.059501330000000, 0.563104550000000, 0.662394410000000 \] mass: 69.723000 - symbol: Ga # 15 coordinates: \[ 0.059501330000000, 0.936895450000000, 0.162394410000000 \] mass: 69.723000 - symbol: Ga # 16 coordinates: \[ 0.940498670000000, 0.436895450000000, 0.337605590000000 \] mass: 69.723000 - symbol: S # 17 coordinates: \[ 0.834072610000000, 0.601212020000000, 0.371948900000000 \] mass: 32.065000 - symbol: S # 18 coordinates: \[ 0.165927390000000, 0.101212020000000, 0.128051100000000 \] mass: 32.065000 - 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\[ 0.128631528759485, 0.000000000000000, 0.099683759567791 \] # a\* - \[ 0.000000000000000, 0.079348783329116, 0.000000000000000 \] # b\* - \[ -0.000537626035873, 0.000000000000000, 0.125872467782575 \] # c\* unit\_cell: lattice: - \[ 7.748496350000000, 0.000000000000000, 0.033095350000000 \] # a - \[ 0.000000000000000, 12.602587690000000, 0.000000000000000 \] # b - \[ -6.136363740000000, 0.000000000000000, 7.918339480000000 \] # c points: - symbol: K # 1 coordinates: \[ 0.671779550000000, 0.101045320000000, 0.394874020000000 \] mass: 39.098300 reduced\_to: 1 - symbol: K # 2 coordinates: \[ 0.328220450000000, 0.601045320000000, 0.105125980000000 \] mass: 39.098300 reduced\_to: 2 - symbol: K # 3 coordinates: \[ 0.328220450000000, 0.898954680000000, 0.605125980000000 \] mass: 39.098300 reduced\_to: 3 - symbol: K # 4 coordinates: \[ 0.671779550000000, 0.398954680000000, 0.894874020000000 \] mass: 39.098300 reduced\_to: 4 - symbol: K # 5 coordinates: \[ 0.849307770000000, 0.812553700000000, 0.571309450000000 \] mass: 39.098300 reduced\_to: 5 - symbol: K # 6 coordinates: \[ 0.150692230000000, 0.312553700000000, 0.928690550000000 \] mass: 39.098300 reduced\_to: 6 - symbol: K # 7 coordinates: \[ 0.150692230000000, 0.187446300000000, 0.428690550000000 \] mass: 39.098300 reduced\_to: 7 - symbol: K # 8 coordinates: \[ 0.849307770000000, 0.687446300000000, 0.071309450000000 \] mass: 39.098300 reduced\_to: 8 - symbol: K # 9 coordinates: \[ 0.624531120000000, 0.380477990000000, 0.472047780000000 \] mass: 39.098300 reduced\_to: 9 - symbol: K # 10 coordinates: \[ 0.375468880000000, 0.880477990000000, 0.027952220000000 \] mass: 39.098300 reduced\_to: 10 - symbol: K # 11 coordinates: \[ 0.375468880000000, 0.619522010000000, 0.527952220000000 \] mass: 39.098300 reduced\_to: 11 - symbol: K # 12 coordinates: \[ 0.624531120000000, 0.119522010000000, 0.972047780000000 \] mass: 39.098300 reduced\_to: 12 - symbol: Ga # 13 coordinates: \[ 0.940498670000000, 0.063104550000000, 0.837605590000000 \] mass: 69.723000 reduced\_to: 13 - symbol: Ga # 14 coordinates: \[ 0.059501330000000, 0.563104550000000, 0.662394410000000 \] mass: 69.723000 reduced\_to: 14 - 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symbol: S # 92 coordinates: \[ 0.664157870000000, 0.685059440000000, 0.901692315000000 \] mass: 32.065000 reduced\_to: 89 - symbol: S # 93 coordinates: \[ 0.335842130000000, 0.185059440000000, 0.348307685000000 \] mass: 32.065000 reduced\_to: 93 - symbol: S # 94 coordinates: \[ 0.835842130000000, 0.185059440000000, 0.348307685000000 \] mass: 32.065000 reduced\_to: 93 - symbol: S # 95 coordinates: \[ 0.335842130000000, 0.185059440000000, 0.848307685000000 \] mass: 32.065000 reduced\_to: 93 - symbol: S # 96 coordinates: \[ 0.835842130000000, 0.185059440000000, 0.848307685000000 \] mass: 32.065000 reduced\_to: 93 - symbol: S # 97 coordinates: \[ 0.064096470000000, 0.452491940000000, 0.117507580000000 \] mass: 32.065000 reduced\_to: 97 - symbol: S # 98 coordinates: \[ 0.564096470000000, 0.452491940000000, 0.117507580000000 \] mass: 32.065000 reduced\_to: 97 - symbol: S # 99 coordinates: \[ 0.064096470000000, 0.452491940000000, 0.617507580000000 \] mass: 32.065000 reduced\_to: 97 - symbol: S # 100 coordinates: \[ 0.564096470000000, 0.452491940000000, 0.617507580000000 \] mass: 32.065000 reduced\_to: 97 - symbol: S # 101 coordinates: \[ 0.435903530000000, 0.952491940000000, 0.132492420000000 \] mass: 32.065000 reduced\_to: 101 - symbol: S # 102 coordinates: \[ 0.935903530000000, 0.952491940000000, 0.132492420000000 \] mass: 32.065000 reduced\_to: 101 - symbol: S # 103 coordinates: \[ 0.435903530000000, 0.952491940000000, 0.632492420000000 \] mass: 32.065000 reduced\_to: 101 - symbol: S # 104 coordinates: \[ 0.935903530000000, 0.952491940000000, 0.632492420000000 \] mass: 32.065000 reduced\_to: 101 - symbol: S # 105 coordinates: \[ 0.435903530000000, 0.547508060000000, 0.382492420000000 \] mass: 32.065000 reduced\_to: 105 - symbol: S # 106 coordinates: \[ 0.935903530000000, 0.547508060000000, 0.382492420000000 \] mass: 32.065000 reduced\_to: 105 - symbol: S # 107 coordinates: \[ 0.435903530000000, 0.547508060000000, 0.882492420000000 \] mass: 32.065000 reduced\_to: 105 - symbol: S # 108 coordinates: \[ 0.935903530000000, 0.547508060000000, 0.882492420000000 \] mass: 32.065000 reduced\_to: 105 - symbol: S # 109 coordinates: \[ 0.064096470000000, 0.047508060000000, 0.367507580000000 \] mass: 32.065000 reduced\_to: 109 - symbol: S # 110 coordinates: \[ 0.564096470000000, 0.047508060000000, 0.367507580000000 \] mass: 32.065000 reduced\_to: 109 - symbol: S # 111 coordinates: \[ 0.064096470000000, 0.047508060000000, 0.867507580000000 \] mass: 32.065000 reduced\_to: 109 - symbol: S # 112 coordinates: \[ 0.564096470000000, 0.047508060000000, 0.867507580000000 \] mass: 32.065000 reduced\_to: 109 born\_effective\_charge: - # 1 (K) - \[ 1.152645810000000, -0.034211690000000, -0.059338590000000 \] - \[ 0.067798960000000, 1.042581790000000, -0.011465760000000 \] - \[ 0.033267350000000, 0.111213910000000, 1.305463710000000 \] - # 2 (K) - \[ 1.152645810000000, 0.034211690000000, -0.059338590000000 \] - \[ -0.067798960000000, 1.042581790000000, 0.011465760000000 \] - \[ 0.033267350000000, -0.111213910000000, 1.305463710000000 \] - # 3 (K) - \[ 1.152645810000000, -0.034211690000000, -0.059338590000000 \] - \[ 0.067798960000000, 1.042581790000000, -0.011465760000000 \] - \[ 0.033267350000000, 0.111213910000000, 1.305463710000000 \] - # 4 (K) - \[ 1.152645810000000, 0.034211690000000, -0.059338590000000 \] - \[ -0.067798960000000, 1.042581790000000, 0.011465760000000 \] - \[ 0.033267350000000, -0.111213910000000, 1.305463710000000 \] - # 5 (K) - \[ 1.102113250000000, -0.085433570000000, -0.046465510000000 \] - \[ -0.202394910000000, 1.345457300000000, 0.045066280000000 \] - \[ -0.019634820000000, 0.087752900000000, 1.230369350000000 \] - # 6 (K) - \[ 1.102113250000000, 0.085433570000000, -0.046465510000000 \] - \[ 0.202394910000000, 1.345457300000000, -0.045066280000000 \] - \[ -0.019634820000000, -0.087752900000000, 1.230369350000000 \] - # 7 (K) - \[ 1.102113250000000, -0.085433570000000, -0.046465510000000 \] - \[ -0.202394910000000, 1.345457300000000, 0.045066280000000 \] - \[ -0.019634820000000, 0.087752900000000, 1.230369350000000 \] - # 8 (K) - \[ 1.102113250000000, 0.085433570000000, -0.046465510000000 \] - \[ 0.202394910000000, 1.345457300000000, -0.045066280000000 \] - \[ -0.019634820000000, -0.087752900000000, 1.230369350000000 \] - # 9 (K) - \[ 1.237352980000000, 0.042720800000000, 0.110864130000000 \] - \[ 0.141196570000000, 1.049507210000000, -0.018123080000000 \] - \[ -0.021116400000000, -0.032680530000000, 0.990818970000000 \] - # 10 (K) - \[ 1.237352980000000, -0.042720800000000, 0.110864130000000 \] - \[ -0.141196570000000, 1.049507210000000, 0.018123080000000 \] - \[ -0.021116400000000, 0.032680530000000, 0.990818970000000 \] - # 11 (K) - \[ 1.237352980000000, 0.042720800000000, 0.110864130000000 \] - \[ 0.141196570000000, 1.049507210000000, -0.018123080000000 \] - \[ -0.021116400000000, -0.032680530000000, 0.990818970000000 \] - # 12 (K) - \[ 1.237352980000000, -0.042720800000000, 0.110864130000000 \] - \[ -0.141196570000000, 1.049507210000000, 0.018123080000000 \] - \[ -0.021116400000000, 0.032680530000000, 0.990818970000000 \] - # 13 (Ga) - \[ 2.214004270000000, -0.133701890000000, -0.390088250000000 \] - \[ -0.169927990000000, 1.918555260000000, -0.693134670000000 \] - \[ -0.433007480000000, -0.644922510000000, 2.205574340000000 \] - # 14 (Ga) - \[ 2.214004270000000, 0.133701890000000, -0.390088250000000 \] - \[ 0.169927990000000, 1.918555260000000, 0.693134670000000 \] - \[ -0.433007480000000, 0.644922510000000, 2.205574340000000 \] - # 15 (Ga) - \[ 2.214004270000000, -0.133701890000000, -0.390088250000000 \] - \[ -0.169927990000000, 1.918555260000000, -0.693134670000000 \] - \[ -0.433007480000000, -0.644922510000000, 2.205574340000000 \] - # 16 (Ga) - \[ 2.214004270000000, 0.133701890000000, -0.390088250000000 \] - \[ 0.169927990000000, 1.918555260000000, 0.693134670000000 \] - \[ -0.433007480000000, 0.644922510000000, 2.205574340000000 \] - # 17 (S) - \[ -1.448652630000000, 0.378596710000000, 0.194333970000000 \] - \[ 0.343619170000000, -1.880018700000000, -0.127311620000000 \] - \[ 0.182243150000000, -0.028065210000000, -2.212927220000000 \] - # 18 (S) - \[ -1.448652630000000, -0.378596710000000, 0.194333970000000 \] - \[ -0.343619170000000, -1.880018700000000, 0.127311620000000 \] - \[ 0.182243150000000, 0.028065210000000, -2.212927220000000 \] - # 19 (S) - \[ -1.448652630000000, 0.378596710000000, 0.194333970000000 \] - \[ 0.343619170000000, -1.880018700000000, -0.127311620000000 \] - \[ 0.182243150000000, -0.028065210000000, -2.212927220000000 \] - # 20 (S) - \[ -1.448652630000000, -0.378596710000000, 0.194333970000000 \] - \[ -0.343619170000000, -1.880018700000000, 0.127311620000000 \] - \[ 0.182243150000000, 0.028065210000000, -2.212927220000000 \] - # 21 (S) - \[ -1.773487450000000, -0.322235530000000, -0.225385600000000 \] - \[ -0.403329640000000, -2.003079220000000, -0.451349590000000 \] - \[ -0.242498600000000, -0.473837260000000, -1.855551670000000 \] - # 22 (S) - \[ -1.773487450000000, 0.322235530000000, -0.225385600000000 \] - \[ 0.403329640000000, -2.003079220000000, 0.451349590000000 \] - \[ -0.242498600000000, 0.473837260000000, -1.855551670000000 \] - # 23 (S) - \[ -1.773487450000000, -0.322235530000000, -0.225385600000000 \] - \[ -0.403329640000000, -2.003079220000000, -0.451349590000000 \] - \[ -0.242498600000000, -0.473837260000000, -1.855551670000000 \] - # 24 (S) - \[ -1.773487450000000, 0.322235530000000, -0.225385600000000 \] - \[ 0.403329640000000, -2.003079220000000, 0.451349590000000 \] - \[ -0.242498600000000, 0.473837260000000, -1.855551670000000 \] - # 25 (S) - \[ -2.483976220000000, -0.174026780000000, 0.416079860000000 \] - \[ -0.096001750000000, -1.473003640000000, -0.068330310000000 \] - \[ 0.500746800000000, 0.033788950000000, -1.663747490000000 \] - # 26 (S) - \[ -2.483976220000000, 0.174026780000000, 0.416079860000000 \] - \[ 0.096001750000000, -1.473003640000000, 0.068330310000000 \] - \[ 0.500746800000000, -0.033788950000000, -1.663747490000000 \] - # 27 (S) - \[ -2.483976220000000, -0.174026780000000, 0.416079860000000 \] - \[ -0.096001750000000, -1.473003640000000, -0.068330310000000 \] - \[ 0.500746800000000, 0.033788950000000, -1.663747490000000 \] - # 28 (S) - \[ -2.483976220000000, 0.174026780000000, 0.416079860000000 \] - \[ 0.096001750000000, -1.473003640000000, 0.068330310000000 \] - \[ 0.500746800000000, -0.033788950000000, -1.663747490000000 \] dielectric\_constant: - \[ 3.726391490000000, 0.000000000000000, -0.131352810000000 \] - \[ 0.000000000000000, 3.621027180000000, 0.000000000000000 \] - \[ -0.131351970000000, 0.000000000000000, 3.743020080000000 \] displacements: - atom: 1 displacement: \[ 0.0099999087856530, 0.0000000000000000, 0.0000427115747727 \] forces: - \[ -0.0212915000000000, 0.0059222700000000, -0.0027772500000000 \] - \[ 0.0008585100000000, 0.0003869400000000, -0.0000673600000000 \] - \[ 0.0005285400000000, 0.0004228300000000, -0.0001983700000000 \] - \[ 0.0003275400000000, 0.0004178200000000, 0.0001094100000000 \] - \[ -0.0008295500000000, 0.0006181900000000, 0.0001423600000000 \] - \[ -0.0002190400000000, 0.0003504000000000, 0.0000277200000000 \] - \[ -0.0003767100000000, 0.0004063100000000, 0.0000489600000000 \] - \[ -0.0005370800000000, 0.0004127300000000, 0.0001684000000000 \] - \[ 0.0001492000000000, -0.0000009700000000, -0.0003751100000000 \] - \[ 0.0000791000000000, -0.0007833800000000, 0.0006367800000000 \] - \[ -0.0006436600000000, -0.0003817900000000, -0.0000325100000000 \] - \[ -0.0002169900000000, -0.0004208200000000, 0.0001656700000000 \] - \[ 0.0005064000000000, -0.0006332500000000, -0.0002312500000000 \] - \[ 0.0005370400000000, -0.0003756300000000, 0.0000313900000000 \] - \[ 0.0005059600000000, -0.0003059800000000, -0.0002957500000000 \] - \[ 0.0005373100000000, -0.0005296600000000, -0.0000017600000000 \] - \[ -0.0011153400000000, -0.0008547700000000, -0.0001078700000000 \] - \[ 0.0002105500000000, -0.0005439400000000, -0.0002241100000000 \] - \[ 0.0000673800000000, -0.0006349900000000, -0.0003407300000000 \] - \[ -0.0002264300000000, -0.0004532800000000, -0.0000896000000000 \] - \[ 0.0001944200000000, -0.0005351800000000, 0.0002125000000000 \] - \[ -0.0003675700000000, -0.0005564200000000, 0.0003096200000000 \] - \[ -0.0003921500000000, -0.0010277800000000, 0.0004607600000000 \] - \[ 0.0002671300000000, -0.0004559000000000, 0.0001631800000000 \] - \[ 0.0019091500000000, -0.0000449700000000, 0.0000227900000000 \] - \[ 0.0040983600000000, 0.0021315700000000, 0.0007526800000000 \] - \[ -0.0000463700000000, 0.0005341600000000, 0.0002365300000000 \] - \[ 0.0002084500000000, 0.0005665200000000, 0.0002298000000000 \] - \[ -0.0000211200000000, 0.0002501800000000, -0.0004510200000000 \] - \[ 0.0001277900000000, 0.0007409200000000, -0.0001108300000000 \] - \[ -0.0000550400000000, 0.0006026100000000, -0.0002399500000000 \] - \[ -0.0000220200000000, 0.0005492400000000, -0.0001738100000000 \] - \[ -0.0010549900000000, -0.0013748800000000, 0.0000057600000000 \] - \[ 0.0001508600000000, 0.0001429300000000, 0.0002467900000000 \] - \[ -0.0000352900000000, 0.0001220800000000, 0.0001581300000000 \] - \[ -0.0001850300000000, -0.0000100900000000, 0.0002998800000000 \] - \[ -0.0010046700000000, 0.0001816500000000, -0.0002874700000000 \] - \[ 0.0004910600000000, 0.0000609200000000, -0.0002074300000000 \] - \[ 0.0001922500000000, 0.0000831600000000, -0.0002687300000000 \] - \[ -0.0000198700000000, 0.0000261100000000, -0.0000137100000000 \] - \[ 0.0001067100000000, 0.0000420900000000, -0.0004136900000000 \] - \[ 0.0002261500000000, -0.0001546200000000, -0.0001133600000000 \] - \[ 0.0000752400000000, -0.0001059100000000, -0.0002655300000000 \] - \[ 0.0001378300000000, -0.0000324200000000, -0.0001933800000000 \] - \[ 0.0001163100000000, -0.0000082600000000, -0.0000243300000000 \] - \[ 0.0000283800000000, -0.0000709700000000, 0.0004556100000000 \] - \[ 0.0001495100000000, 0.0001092600000000, -0.0015018000000000 \] - \[ 0.0003539200000000, -0.0001263800000000, 0.0003978800000000 \] - \[ -0.0034161200000000, 0.0017445400000000, -0.0013738200000000 \] - \[ 0.0006239200000000, -0.0000607000000000, 0.0000656500000000 \] - \[ 0.0004774100000000, 0.0004183700000000, -0.0005836500000000 \] - \[ -0.0002196700000000, 0.0004677100000000, 0.0024578100000000 \] - \[ 0.0001785400000000, 0.0000746900000000, -0.0001651100000000 \] - \[ -0.0008031900000000, 0.0004647000000000, 0.0002924200000000 \] - \[ -0.0004001300000000, 0.0001253300000000, -0.0000037500000000 \] - \[ 0.0001490300000000, 0.0002102100000000, -0.0000924900000000 \] - \[ 0.0015468800000000, 0.0013481300000000, 0.0003617800000000 \] - \[ 0.0022609000000000, -0.0004937900000000, -0.0008761300000000 \] - \[ -0.0001876100000000, -0.0001569400000000, 0.0000574500000000 \] - \[ 0.0000305100000000, -0.0002354900000000, -0.0002464400000000 \] - \[ 0.0006681700000000, 0.0004708600000000, 0.0002032900000000 \] - \[ 0.0004262200000000, -0.0002280700000000, -0.0000443900000000 \] - \[ 0.0001431400000000, -0.0002379100000000, -0.0000296200000000 \] - \[ 0.0000969700000000, -0.0001427000000000, 0.0000274300000000 \] - \[ 0.0002032500000000, -0.0005852900000000, -0.0010989700000000 \] - \[ -0.0003271500000000, -0.0002853400000000, -0.0008238100000000 \] - \[ -0.0001622900000000, -0.0003159100000000, -0.0008282900000000 \] - \[ 0.0000139200000000, -0.0003867700000000, -0.0009428900000000 \] - \[ 0.0057396500000000, -0.0012292600000000, 0.0051257800000000 \] - \[ -0.0007243000000000, -0.0006314500000000, 0.0014963000000000 \] - \[ -0.0000269000000000, -0.0003540000000000, 0.0008655500000000 \] - \[ 0.0005743600000000, -0.0006001000000000, 0.0010137600000000 \] - \[ -0.0001569300000000, 0.0005348400000000, 0.0009795900000000 \] - \[ 0.0002654500000000, -0.0003149600000000, 0.0005424500000000 \] - \[ 0.0002030700000000, 0.0003406900000000, 0.0009391400000000 \] - \[ -0.0000546300000000, 0.0004013100000000, 0.0009402300000000 \] - \[ 0.0004398700000000, 0.0002567600000000, -0.0005208400000000 \] - \[ -0.0002565500000000, 0.0003331900000000, -0.0010287200000000 \] - \[ -0.0005696300000000, 0.0003642200000000, -0.0000449200000000 \] - \[ -0.0003452300000000, -0.0002892600000000, -0.0017121100000000 \] - \[ 0.0021383100000000, 0.0008481800000000, 0.0003380000000000 \] - \[ 0.0003755600000000, 0.0007112800000000, 0.0004392300000000 \] - \[ 0.0006569700000000, 0.0006679900000000, 0.0006176100000000 \] - \[ 0.0008428900000000, 0.0006411700000000, 0.0004098800000000 \] - \[ -0.0008721600000000, -0.0008121500000000, -0.0008090200000000 \] - \[ -0.0016366000000000, 0.0010691700000000, -0.0006396100000000 \] - \[ -0.0007802600000000, 0.0006733700000000, -0.0004813000000000 \] - \[ -0.0006898100000000, 0.0005408600000000, -0.0005294900000000 \] - \[ -0.0009057400000000, -0.0006710200000000, -0.0004075000000000 \] - \[ -0.0006393400000000, -0.0006210500000000, -0.0007483900000000 \] - \[ -0.0004867500000000, -0.0006065000000000, -0.0003831100000000 \] - \[ -0.0010087000000000, -0.0006909600000000, -0.0005569200000000 \] - \[ 0.0046482400000000, -0.0024096500000000, -0.0012055900000000 \] - \[ 0.0002171200000000, -0.0005238200000000, 0.0001727200000000 \] - \[ 0.0006715900000000, -0.0007883500000000, 0.0008527200000000 \] - \[ 0.0005635600000000, -0.0003194900000000, -0.0001875200000000 \] - \[ -0.0002875000000000, 0.0002515200000000, 0.0005896800000000 \] - \[ -0.0002527100000000, -0.0001752100000000, 0.0007045900000000 \] - \[ -0.0000350700000000, -0.0000251600000000, 0.0006269300000000 \] - \[ -0.0000472100000000, 0.0000451400000000, 0.0006707000000000 \] - \[ 0.0033257900000000, -0.0021085700000000, -0.0018443400000000 \] - \[ -0.0009291700000000, -0.0002550700000000, -0.0005691500000000 \] - \[ -0.0000833400000000, -0.0000181600000000, -0.0005433500000000 \] - \[ 0.0001228100000000, -0.0000411700000000, -0.0008017300000000 \] - \[ 0.0005736300000000, 0.0001430100000000, -0.0007043900000000 \] - \[ -0.0002785400000000, 0.0000138400000000, -0.0006014300000000 \] - \[ -0.0002015800000000, 0.0000031800000000, -0.0005004200000000 \] - \[ 0.0002869200000000, 0.0000096300000000, -0.0007445200000000 \] - \[ -0.0006031500000000, 0.0000722700000000, 0.0008062200000000 \] - \[ 0.0041161700000000, -0.0012038600000000, 0.0037472600000000 \] - \[ 0.0009322500000000, -0.0000874100000000, 0.0002008400000000 \] - \[ -0.0006057600000000, 0.0000007800000000, 0.0008528400000000 \] - atom: 1 displacement: \[ -0.0099999087856530, 0.0000000000000000, -0.0000427115747727 \] forces: - \[ 0.0221645000000000, -0.0050372100000000, 0.0027288000000000 \] - \[ 0.0000138500000000, 0.0004445000000000, -0.0001002200000000 \] - \[ 0.0003443400000000, 0.0004084000000000, 0.0000304700000000 \] - \[ 0.0005444300000000, 0.0004145200000000, -0.0002778200000000 \] - \[ -0.0000413000000000, 0.0002128100000000, 0.0000254000000000 \] - \[ -0.0006532800000000, 0.0004815500000000, 0.0001402500000000 \] - \[ -0.0004956000000000, 0.0004249600000000, 0.0001187000000000 \] - \[ -0.0003353400000000, 0.0004190100000000, -0.0000004900000000 \] - \[ -0.0010256600000000, -0.0008344900000000, 0.0005463800000000 \] - \[ -0.0009487100000000, -0.0000529900000000, -0.0004656400000000 \] - \[ -0.0002284100000000, -0.0004501600000000, 0.0001994100000000 \] - \[ -0.0006547800000000, -0.0004112800000000, 0.0000015500000000 \] - \[ 0.0003663400000000, -0.0001996600000000, 0.0000633700000000 \] - \[ 0.0003349300000000, -0.0004557700000000, -0.0001989600000000 \] - \[ 0.0003652800000000, -0.0005253000000000, 0.0001286200000000 \] - \[ 0.0003345000000000, -0.0003019200000000, -0.0001666800000000 \] - \[ 0.0009809000000000, -0.0002670400000000, -0.0003418800000000 \] - \[ -0.0003431700000000, -0.0005876000000000, -0.0002233900000000 \] - \[ -0.0001991300000000, -0.0004960500000000, -0.0001060800000000 \] - \[ 0.0000939200000000, -0.0006783100000000, -0.0003573200000000 \] - \[ -0.0000616700000000, -0.0005952400000000, 0.0002345600000000 \] - \[ 0.0004989400000000, -0.0005762100000000, 0.0001357700000000 \] - \[ 0.0005264100000000, -0.0001039000000000, -0.0000136600000000 \] - \[ -0.0001352700000000, -0.0006751700000000, 0.0002829400000000 \] - \[ -0.0017987500000000, 0.0011847200000000, 0.0004266600000000 \] - \[ -0.0039192600000000, -0.0009776300000000, -0.0002999100000000 \] - \[ 0.0001783100000000, 0.0005970500000000, 0.0002097000000000 \] - \[ -0.0000762300000000, 0.0005647700000000, 0.0002164100000000 \] - \[ -0.0001106600000000, 0.0008803700000000, 0.0000048300000000 \] - \[ -0.0002601700000000, 0.0003896000000000, -0.0003363600000000 \] - 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