# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a83fec82-39ee-4890-964f-9f2b78c3d283/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 Tl3AsSe3 / R3m (160) / materials id 7684](https://mdr.nims.go.jp/datasets/34bb8bb9-7175-47a4-835f-473d6dff767a) ## 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: "R3m" number: 160 Hall_symbol: "R 3 -2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.999623790000005, 2.886534143333330, 2.258300769999998 ] # a - [ -4.999623789999995, 2.886534143333330, 2.258300769999998 ] # b - [ 0.000000000000005, -5.773068286666669, 2.258300769999998 ] # c points: - symbol: As # 1 coordinates: [ 0.682948070000000, 0.682948060000000, 0.682948070000000 ] mass: 74.921600 - symbol: Se # 2 coordinates: [ 0.710764640000000, 0.087758200000002, 0.710764640000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.087758200000000, 0.710764640000003, 0.710764640000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.710764640000000, 0.710764640000002, 0.087758200000000 ] mass: 78.960000 - symbol: Tl # 5 coordinates: [ 0.164544710000000, 0.164544710000002, 0.567675070000000 ] mass: 204.383300 - symbol: Tl # 6 coordinates: [ 0.164544710000000, 0.567675070000002, 0.164544710000000 ] mass: 204.383300 - symbol: Tl # 7 coordinates: [ 0.567675070000000, 0.164544710000002, 0.164544710000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ 0.100007524766178, 0.057739371298135, 0.147603604338909 ] # a* - [ -0.100007524766178, 0.057739371298135, 0.147603604338909 ] # b* - [ -0.000000000000000, -0.115478742596270, 0.147603604338909 ] # c*unit_cell: lattice: - [ 9.999247580000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.999623790000000, 8.659602430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.774902310000000 ] # c points: - symbol: As # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.016281400000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.349614730000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.682948060000000 ] mass: 74.921600 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.874335480000000, 0.125664520000000, 0.836429160000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.251329040000000, 0.125664520000000, 0.836429160000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.874335480000000, 0.748670960000000, 0.836429160000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.541002140000000, 0.458997860000000, 0.169762490000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 8 coordinates: [ 0.917995710000000, 0.458997860000000, 0.169762490000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 9 coordinates: [ 0.541002140000000, 0.082004290000000, 0.169762490000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 10 coordinates: [ 0.207668810000000, 0.792331190000000, 0.503095830000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 11 coordinates: [ 0.584662380000000, 0.792331190000000, 0.503095830000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 12 coordinates: [ 0.207668810000000, 0.415337620000000, 0.503095830000000 ] mass: 78.960000 reduced_to: 6 - symbol: Tl # 13 coordinates: [ 0.532289880000000, 0.064579760000000, 0.632254830000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 14 coordinates: [ 0.532289880000000, 0.467710120000000, 0.632254830000000 ] mass: 204.383300 reduced_to: 14 - symbol: Tl # 15 coordinates: [ 0.935420240000000, 0.467710120000000, 0.632254830000000 ] mass: 204.383300 reduced_to: 15 - symbol: Tl # 16 coordinates: [ 0.198956550000000, 0.397913090000000, 0.965588160000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 17 coordinates: [ 0.198956550000000, 0.801043450000000, 0.965588160000000 ] mass: 204.383300 reduced_to: 14 - symbol: Tl # 18 coordinates: [ 0.602086910000000, 0.801043450000000, 0.965588160000000 ] mass: 204.383300 reduced_to: 15 - symbol: Tl # 19 coordinates: [ 0.865623220000000, 0.731246420000000, 0.298921490000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 20 coordinates: [ 0.865623220000000, 0.134376780000000, 0.298921490000000 ] mass: 204.383300 reduced_to: 14 - symbol: Tl # 21 coordinates: [ 0.268753580000000, 0.134376780000000, 0.298921490000000 ] mass: 204.383300 reduced_to: 15supercell: lattice: - [ 9.999247580000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.999623790000000, 8.659602430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.549804620000000 ] # c points: - symbol: As # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.008140700000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.508140700000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.174807365000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.674807365000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.341474030000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.841474030000000 ] mass: 74.921600 reduced_to: 1 - symbol: Se # 7 coordinates: [ 0.874335480000000, 0.125664520000000, 0.418214580000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.874335480000000, 0.125664520000000, 0.918214580000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 9 coordinates: [ 0.251329040000000, 0.125664520000000, 0.418214580000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.251329040000000, 0.125664520000000, 0.918214580000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 11 coordinates: [ 0.874335480000000, 0.748670960000000, 0.418214580000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.874335480000000, 0.748670960000000, 0.918214580000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 13 coordinates: [ 0.541002140000000, 0.458997860000000, 0.084881245000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 14 coordinates: [ 0.541002140000000, 0.458997860000000, 0.584881245000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 15 coordinates: [ 0.917995710000000, 0.458997860000000, 0.084881245000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 16 coordinates: [ 0.917995710000000, 0.458997860000000, 0.584881245000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 17 coordinates: [ 0.541002140000000, 0.082004290000000, 0.084881245000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 18 coordinates: [ 0.541002140000000, 0.082004290000000, 0.584881245000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 19 coordinates: [ 0.207668810000000, 0.792331190000000, 0.251547915000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 20 coordinates: [ 0.207668810000000, 0.792331190000000, 0.751547915000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 21 coordinates: [ 0.584662380000000, 0.792331190000000, 0.251547915000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 22 coordinates: [ 0.584662380000000, 0.792331190000000, 0.751547915000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 23 coordinates: [ 0.207668810000000, 0.415337620000000, 0.251547915000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 24 coordinates: [ 0.207668810000000, 0.415337620000000, 0.751547915000000 ] mass: 78.960000 reduced_to: 11 - symbol: Tl # 25 coordinates: [ 0.532289880000000, 0.064579760000000, 0.316127415000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 26 coordinates: [ 0.532289880000000, 0.064579760000000, 0.816127415000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 27 coordinates: [ 0.532289880000000, 0.467710120000000, 0.316127415000000 ] mass: 204.383300 reduced_to: 27 - symbol: Tl # 28 coordinates: [ 0.532289880000000, 0.467710120000000, 0.816127415000000 ] mass: 204.383300 reduced_to: 27 - symbol: Tl # 29 coordinates: [ 0.935420240000000, 0.467710120000000, 0.316127415000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 30 coordinates: [ 0.935420240000000, 0.467710120000000, 0.816127415000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 31 coordinates: [ 0.198956550000000, 0.397913090000000, 0.482794080000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 32 coordinates: [ 0.198956550000000, 0.397913090000000, 0.982794080000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 33 coordinates: [ 0.198956550000000, 0.801043450000000, 0.482794080000000 ] mass: 204.383300 reduced_to: 27 - symbol: Tl # 34 coordinates: [ 0.198956550000000, 0.801043450000000, 0.982794080000000 ] mass: 204.383300 reduced_to: 27 - symbol: Tl # 35 coordinates: [ 0.602086910000000, 0.801043450000000, 0.482794080000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 36 coordinates: [ 0.602086910000000, 0.801043450000000, 0.982794080000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 37 coordinates: [ 0.865623220000000, 0.731246420000000, 0.149460745000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 38 coordinates: [ 0.865623220000000, 0.731246420000000, 0.649460745000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 39 coordinates: [ 0.865623220000000, 0.134376780000000, 0.149460745000000 ] mass: 204.383300 reduced_to: 27 - symbol: Tl # 40 coordinates: [ 0.865623220000000, 0.134376780000000, 0.649460745000000 ] mass: 204.383300 reduced_to: 27 - symbol: Tl # 41 coordinates: [ 0.268753580000000, 0.134376780000000, 0.149460745000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 42 coordinates: [ 0.268753580000000, 0.134376780000000, 0.649460745000000 ] mass: 204.383300 reduced_to: 29born_effective_charge:- # 1 (As) - [ 2.843781080000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.843781080000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -0.520478320000000 ]- # 2 (Se) - [ -2.933598360000000, 0.033944310000000, 0.709359130000000 ] - [ 0.033944310000000, -2.894402850000000, -0.409548680000000 ] - [ 0.026727480000000, -0.015431120000000, -2.201547260000000 ]- # 3 (Se) - [ -2.933598362273937, -0.033944308741942, -0.709359126252677 ] - [ -0.033944308632346, -2.894402847726066, -0.409548686490554 ] - [ -0.026727481918056, -0.015431116677824, -2.201547259999997 ]- # 4 (Se) - [ -2.874805092726066, -0.000000001340256, -0.000000003747323 ] - [ -0.000000001285455, -2.953196117273937, 0.819097366490554 ] - [ 0.000000001918061, 0.030862236677821, -2.201547259999997 ]- # 5 (Tl) - [ 2.336224720000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.595922440000000, 0.887507010000000 ] - [ -0.000000000000000, 0.612652470000000, 2.375040030000000 ]- # 6 (Tl) - [ 1.780998010000003, 0.320560290738523, 0.768603617317178 ] - [ 0.320560290221016, 2.151149150000000, -0.443753505000000 ] - [ 0.530572602283014, -0.306326235000001, 2.375040029999997 ]- # 7 (Tl) - [ 1.780998009999998, -0.320560290738520, -0.768603617317178 ] - [ -0.320560290221019, 2.151149150000002, -0.443753505000000 ] - [ -0.530572602283012, -0.306326235000000, 2.375040030000000 ]dielectric_constant: - [ 15.894711210000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 15.894711210000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 11.272636420000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0874866200000000, -0.0009637800000000, 0.0052696200000000 ] - [ -0.0005765600000000, 0.0000045200000000, 0.0061698100000000 ] - [ 0.0022258000000000, -0.0000023600000000, 0.0061508900000000 ] - [ 0.0004330200000000, 0.0000031700000000, 0.0061704000000000 ] - [ 0.0004356600000000, 0.0000002000000000, 0.0061417600000000 ] - [ 0.0022288500000000, -0.0000084200000000, 0.0061376100000000 ] - [ 0.0376498600000000, -0.0216695000000000, 0.0243947400000000 ] - [ 0.0368572700000000, -0.0214145500000000, 0.0246341300000000 ] - [ -0.0380293100000000, -0.0220192900000000, 0.0236326300000000 ] - [ -0.0387932100000000, -0.0222626900000000, 0.0233922600000000 ] - [ 0.0001132000000000, 0.0436919300000000, 0.0240180600000000 ] - [ -0.0002333200000000, 0.0437007500000000, 0.0240172800000000 ] - [ 0.0739868600000000, -0.0385354900000000, 0.0043840500000000 ] - [ 0.0385384000000000, -0.0221055100000000, 0.0248831500000000 ] - [ -0.0003109800000000, -0.0042473400000000, 0.0445337900000000 ] - [ -0.0371282700000000, -0.0215780300000000, 0.0231463900000000 ] - [ 0.0071477200000000, 0.0437059400000000, 0.0240397200000000 ] - [ 0.0002483100000000, 0.0436898600000000, 0.0240208100000000 ] - [ 0.0388490500000000, -0.0225975000000000, 0.0246499500000000 ] - [ 0.0379117200000000, -0.0216304600000000, 0.0251372900000000 ] - [ -0.0368009500000000, -0.0210998400000000, 0.0233964300000000 ] - [ -0.0377650100000000, -0.0220459400000000, 0.0228912300000000 ] - [ -0.0002730300000000, 0.0436888900000000, 0.0240320900000000 ] - [ 0.0004330900000000, 0.0436882100000000, 0.0240230500000000 ] - [ 0.0000670900000000, -0.0119245600000000, -0.0260780700000000 ] - [ -0.0002505300000000, -0.0119198700000000, -0.0260564700000000 ] - [ -0.0102394400000000, 0.0059500200000000, -0.0285855100000000 ] - [ -0.0096454100000000, 0.0054275100000000, -0.0228234400000000 ] - [ 0.0104185100000000, 0.0059760800000000, -0.0235490000000000 ] - [ 0.0110180500000000, 0.0065093600000000, -0.0293467800000000 ] - [ 0.0004791400000000, -0.0119396800000000, -0.0260812000000000 ] - [ 0.0031908900000000, -0.0119331000000000, -0.0260718900000000 ] - [ -0.0105689100000000, 0.0063798000000000, -0.0258608700000000 ] - [ -0.0109399900000000, 0.0081698900000000, -0.0272878400000000 ] - [ 0.0101117800000000, 0.0055626800000000, -0.0263061500000000 ] - [ 0.0097167600000000, 0.0037787400000000, -0.0248650100000000 ] - [ -0.0048877400000000, -0.0119297500000000, -0.0260514200000000 ] - [ -0.0001483000000000, -0.0119253800000000, -0.0260624900000000 ] - [ -0.0091658600000000, 0.0024549900000000, -0.0240752600000000 ] - [ -0.0104862800000000, 0.0059679100000000, -0.0258788900000000 ] - [ 0.0114945200000000, 0.0094435400000000, -0.0280365700000000 ] - [ 0.0101741400000000, 0.0059590200000000, -0.0262502900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0814394100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0070339400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0074049600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0069695000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0069337000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0073635500000000 ] - [ 0.0381278700000000, -0.0220131400000000, 0.0235735200000000 ] - [ 0.0381807900000000, -0.0220436900000000, 0.0243704000000000 ] - [ -0.0381278700000000, -0.0220131400000000, 0.0235735200000000 ] - [ -0.0381807900000000, -0.0220436900000000, 0.0243704000000000 ] - [ 0.0000000000000000, 0.0440262700000000, 0.0235735200000000 ] - [ 0.0000000000000000, 0.0440873800000000, 0.0243704000000000 ] - [ 0.0152502900000000, -0.0088047600000000, 0.0493808600000000 ] - [ 0.0377946400000000, -0.0218207500000000, 0.0240140400000000 ] - [ -0.0152502900000000, -0.0088047600000000, 0.0493808600000000 ] - [ -0.0377946400000000, -0.0218207500000000, 0.0240140400000000 ] - [ 0.0000000000000000, 0.0176095200000000, 0.0493808600000000 ] - [ 0.0000000000000000, 0.0436414900000000, 0.0240140400000000 ] - [ 0.0377655000000000, -0.0218039200000000, 0.0241955700000000 ] - [ 0.0378066000000000, -0.0218276500000000, 0.0245579700000000 ] - [ -0.0377655000000000, -0.0218039200000000, 0.0241955700000000 ] - [ -0.0378066000000000, -0.0218276500000000, 0.0245579700000000 ] - [ 0.0000000000000000, 0.0436078400000000, 0.0241955700000000 ] - [ 0.0000000000000000, 0.0436553000000000, 0.0245579700000000 ] - [ 0.0000000000000000, -0.0125801800000000, -0.0263919700000000 ] - [ 0.0000000000000000, -0.0079103600000000, -0.0237757400000000 ] - [ -0.0108947600000000, 0.0062900900000000, -0.0263919700000000 ] - [ -0.0068505700000000, 0.0039551800000000, -0.0237757400000000 ] - [ 0.0108947600000000, 0.0062900900000000, -0.0263919700000000 ] - [ 0.0068505700000000, 0.0039551800000000, -0.0237757400000000 ] - [ 0.0000000000000000, -0.0119975600000000, -0.0264342700000000 ] - [ 0.0000000000000000, -0.0138887300000000, -0.0276005800000000 ] - [ -0.0103901900000000, 0.0059987800000000, -0.0264342700000000 ] - [ -0.0120279900000000, 0.0069443700000000, -0.0276005800000000 ] - [ 0.0103901900000000, 0.0059987800000000, -0.0264342700000000 ] - [ 0.0120279900000000, 0.0069443700000000, -0.0276005800000000 ] - [ 0.0000000000000000, -0.0100570500000000, -0.0245339300000000 ] - [ 0.0000000000000000, -0.0122904900000000, -0.0261112600000000 ] - [ -0.0087096600000000, 0.0050285200000000, -0.0245339300000000 ] - [ -0.0106438800000000, 0.0061452500000000, -0.0261112600000000 ] - [ 0.0087096600000000, 0.0050285200000000, -0.0245339300000000 ] - [ 0.0106438800000000, 0.0061452500000000, -0.0261112600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0933417900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0053196100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0049212700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0053638300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0053287300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0048781900000000 ] - [ 0.0375364800000000, -0.0216717000000000, 0.0244667700000000 ] - [ 0.0374824900000000, -0.0216405200000000, 0.0236705100000000 ] - [ -0.0375364800000000, -0.0216717000000000, 0.0244667700000000 ] - [ -0.0374824900000000, -0.0216405200000000, 0.0236705100000000 ] - [ 0.0000000000000000, 0.0433433900000000, 0.0244667700000000 ] - [ 0.0000000000000000, 0.0432810500000000, 0.0236705100000000 ] - [ 0.0599274000000000, -0.0345991000000000, -0.0012099500000000 ] - [ 0.0378679800000000, -0.0218630900000000, 0.0240454900000000 ] - [ -0.0599274000000000, -0.0345991000000000, -0.0012099500000000 ] - [ -0.0378679800000000, -0.0218630900000000, 0.0240454900000000 ] - [ 0.0000000000000000, 0.0691982000000000, -0.0012099500000000 ] - [ 0.0000000000000000, 0.0437261800000000, 0.0240454900000000 ] - [ 0.0378996200000000, -0.0218813600000000, 0.0238563300000000 ] - [ 0.0378603400000000, -0.0218586800000000, 0.0234814400000000 ] - [ -0.0378996200000000, -0.0218813600000000, 0.0238563300000000 ] - [ -0.0378603400000000, -0.0218586800000000, 0.0234814400000000 ] - [ 0.0000000000000000, 0.0437627200000000, 0.0238563300000000 ] - [ 0.0000000000000000, 0.0437173600000000, 0.0234814400000000 ] - [ 0.0000000000000000, -0.0112887100000000, -0.0257664500000000 ] - [ 0.0000000000000000, -0.0159857000000000, -0.0283730300000000 ] - [ -0.0097763100000000, 0.0056443600000000, -0.0257664500000000 ] - [ -0.0138440200000000, 0.0079928500000000, -0.0283730300000000 ] - [ 0.0097763100000000, 0.0056443600000000, -0.0257664500000000 ] - [ 0.0138440200000000, 0.0079928500000000, -0.0283730300000000 ] - [ 0.0000000000000000, -0.0118862700000000, -0.0257373300000000 ] - [ 0.0000000000000000, -0.0099860100000000, -0.0245497400000000 ] - [ -0.0102938100000000, 0.0059431300000000, -0.0257373300000000 ] - [ -0.0086481400000000, 0.0049930000000000, -0.0245497400000000 ] - [ 0.0102938100000000, 0.0059431300000000, -0.0257373300000000 ] - [ 0.0086481400000000, 0.0049930000000000, -0.0245497400000000 ] - [ 0.0000000000000000, -0.0137931600000000, -0.0275845500000000 ] - [ 0.0000000000000000, -0.0115625000000000, -0.0260172900000000 ] - [ -0.0119452300000000, 0.0068965800000000, -0.0275845500000000 ] - [ -0.0100134200000000, 0.0057812500000000, -0.0260172900000000 ] - [ 0.0119452300000000, 0.0068965800000000, -0.0275845500000000 ] - [ 0.0100134200000000, 0.0057812500000000, -0.0260172900000000 ]- atom: 7 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002052000000000, 0.0001781500000000, 0.0064763900000000 ] - [ -0.0009777100000000, 0.0004246200000000, 0.0065162600000000 ] - [ 0.0010093800000000, -0.0007457600000000, 0.0061097100000000 ] - [ 0.0000661900000000, 0.0002100200000000, 0.0061439600000000 ] - [ 0.0375542800000000, -0.0176224800000000, -0.0166539300000000 ] - [ 0.0007087700000000, -0.0002679000000000, 0.0061001900000000 ] - [ -0.0166242900000000, -0.0046207300000000, 0.0447861400000000 ] - [ 0.0372023900000000, -0.0210814400000000, 0.0241195300000000 ] - [ -0.0265028300000000, -0.0210540700000000, 0.0244303700000000 ] - [ -0.0377363600000000, -0.0215745400000000, 0.0237477800000000 ] - [ 0.0008044100000000, 0.0368243600000000, 0.0259939300000000 ] - [ 0.0000774900000000, 0.0434056800000000, 0.0238951900000000 ] - [ 0.0379465100000000, -0.0219625500000000, 0.0239719200000000 ] - [ 0.0377063900000000, -0.0213643300000000, 0.0236467100000000 ] - [ -0.0377158000000000, -0.0218134700000000, 0.0241231700000000 ] - [ -0.0364263800000000, -0.0237292000000000, 0.0225466400000000 ] - [ -0.0003966600000000, 0.0436421200000000, 0.0243629300000000 ] - [ 0.0008970500000000, 0.0439527300000000, 0.0233233600000000 ] - [ 0.0377141300000000, -0.0213767400000000, 0.0253943400000000 ] - [ 0.0379440400000000, -0.0219646100000000, 0.0244103900000000 ] - [ -0.0364300500000000, -0.0224033800000000, 0.0239088700000000 ] - [ -0.0377160000000000, -0.0220924800000000, 0.0236339500000000 ] - [ -0.0002472400000000, 0.0446231400000000, 0.0220270900000000 ] - [ -0.0001527300000000, 0.0434939700000000, 0.0235295000000000 ] - [ 0.0000742100000000, -0.0121628500000000, -0.0254353000000000 ] - [ 0.0000004200000000, -0.0119739000000000, -0.0262487400000000 ] - [ -0.0103533800000000, 0.0054582700000000, -0.0258174500000000 ] - [ -0.0103632300000000, 0.0059714200000000, -0.0259714600000000 ] - [ 0.0107851800000000, 0.0067567700000000, -0.0263600700000000 ] - [ 0.0103991500000000, 0.0058972400000000, -0.0260839900000000 ] - [ 0.0040426100000000, -0.0065320800000000, -0.0256848200000000 ] - [ 0.0001517100000000, -0.0118188700000000, -0.0260427200000000 ] - [ -0.0109523900000000, 0.0067175200000000, -0.0261129500000000 ] - [ -0.0104838700000000, 0.0060838300000000, -0.0259997600000000 ] - [ 0.0112236800000000, 0.0063815200000000, -0.0261249700000000 ] - [ 0.0102108800000000, 0.0057742900000000, -0.0260836000000000 ] - [ -0.0002140700000000, -0.0116323200000000, -0.0260022600000000 ] - [ -0.0001016600000000, -0.0117470300000000, -0.0261305000000000 ] - [ -0.0110554200000000, 0.0057210600000000, -0.0267852300000000 ] - [ -0.0118154000000000, 0.0060058500000000, -0.0232432300000000 ] - [ 0.0097864100000000, 0.0061584100000000, -0.0259696500000000 ] - [ 0.0101653800000000, 0.0058597500000000, -0.0264476900000000 ]- atom: 7 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001783400000000, -0.0001722700000000, 0.0058833300000000 ] - [ 0.0009603000000000, -0.0004236600000000, 0.0058047100000000 ] - [ -0.0010377700000000, 0.0007510700000000, 0.0062376600000000 ] - [ -0.0000791800000000, -0.0002057100000000, 0.0061975400000000 ] - [ -0.0361180300000000, 0.0166650200000000, 0.0280358100000000 ] - [ -0.0006999800000000, 0.0002585600000000, 0.0061647600000000 ] - [ 0.0907292000000000, -0.0381657700000000, 0.0041769300000000 ] - [ 0.0384607300000000, -0.0226016000000000, 0.0238784100000000 ] - [ -0.0490234500000000, -0.0226793500000000, 0.0235462800000000 ] - [ -0.0379398400000000, -0.0221198900000000, 0.0242884200000000 ] - [ -0.0007982100000000, 0.0505264000000000, 0.0220255700000000 ] - [ -0.0000772000000000, 0.0439791900000000, 0.0241414800000000 ] - [ 0.0377303300000000, -0.0217255200000000, 0.0240473800000000 ] - [ 0.0379545000000000, -0.0223258200000000, 0.0243802300000000 ] - [ -0.0379518700000000, -0.0218808300000000, 0.0239295700000000 ] - [ -0.0392362200000000, -0.0199541900000000, 0.0255312500000000 ] - [ 0.0004062300000000, 0.0437363600000000, 0.0236662300000000 ] - [ -0.0009138500000000, 0.0434179500000000, 0.0247401300000000 ] - [ 0.0379610300000000, -0.0223375800000000, 0.0226067600000000 ] - [ 0.0377281600000000, -0.0217278200000000, 0.0236023300000000 ] - [ -0.0392387300000000, -0.0212909600000000, 0.0241408900000000 ] - [ -0.0379523800000000, -0.0215876000000000, 0.0244151800000000 ] - [ 0.0002488000000000, 0.0427555300000000, 0.0260137800000000 ] - [ 0.0001543000000000, 0.0438745700000000, 0.0245083300000000 ] - [ -0.0001528300000000, -0.0116534100000000, -0.0267151100000000 ] - [ -0.0000064900000000, -0.0118721800000000, -0.0258759500000000 ] - [ -0.0102887100000000, 0.0064573900000000, -0.0263149300000000 ] - [ -0.0102824300000000, 0.0059464900000000, -0.0261666500000000 ] - [ 0.0098518100000000, 0.0051721800000000, -0.0257743800000000 ] - [ 0.0102538300000000, 0.0060322100000000, -0.0260477200000000 ] - [ -0.0039539000000000, -0.0172138500000000, -0.0264348600000000 ] - [ -0.0001481600000000, -0.0120586800000000, -0.0261133900000000 ] - [ -0.0097296700000000, 0.0052367900000000, -0.0260604100000000 ] - [ -0.0101956700000000, 0.0058580200000000, -0.0261653300000000 ] - [ 0.0094642700000000, 0.0055342900000000, -0.0260308900000000 ] - [ 0.0104723300000000, 0.0061648900000000, -0.0260760000000000 ] - [ 0.0002185800000000, -0.0122164200000000, -0.0261230500000000 ] - [ 0.0001072900000000, -0.0121085900000000, -0.0259915000000000 ] - [ -0.0095996800000000, 0.0062054100000000, -0.0253384300000000 ] - [ -0.0088334100000000, 0.0059188500000000, -0.0289094600000000 ] - [ 0.0108764400000000, 0.0057627200000000, -0.0261531800000000 ] - [ 0.0105012000000000, 0.0060678200000000, -0.0256717100000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003734000000000, -0.0002155800000000, 0.0057301900000000 ] - [ 0.0006224800000000, -0.0003593900000000, 0.0065210000000000 ] - [ 0.0006328500000000, -0.0003653800000000, 0.0063451600000000 ] - [ 0.0011220100000000, -0.0006477900000000, 0.0067189700000000 ] - [ -0.0198304700000000, 0.0114491300000000, 0.0313992200000000 ] - [ 0.0008641400000000, -0.0004989100000000, 0.0061077800000000 ] - [ 0.0579316800000000, -0.0334468700000000, -0.0037487300000000 ] - [ 0.0379378100000000, -0.0219034000000000, 0.0337818600000000 ] - [ -0.0382790500000000, -0.0238718000000000, 0.0181810300000000 ] - [ -0.0375568900000000, -0.0218558400000000, 0.0233545200000000 ] - [ 0.0015340600000000, 0.0450865300000000, 0.0181810300000000 ] - [ 0.0001492700000000, 0.0434531400000000, 0.0233545200000000 ] - [ 0.0382266800000000, -0.0220701800000000, 0.0263674800000000 ] - [ 0.0392189300000000, -0.0226430600000000, 0.0264091200000000 ] - [ -0.0374400000000000, -0.0215001800000000, 0.0221926300000000 ] - [ -0.0377147300000000, -0.0196007100000000, 0.0218689500000000 ] - [ -0.0001003000000000, 0.0431740800000000, 0.0221926300000000 ] - [ -0.0018826600000000, 0.0424622700000000, 0.0218689500000000 ] - [ 0.0374610300000000, -0.0216281400000000, 0.0264166600000000 ] - [ 0.0377918000000000, -0.0218191000000000, 0.0263603700000000 ] - [ -0.0363387800000000, -0.0218834800000000, 0.0218536900000000 ] - [ -0.0379220600000000, -0.0221793400000000, 0.0221732500000000 ] - [ 0.0007822600000000, 0.0424120400000000, 0.0218536900000000 ] - [ 0.0002468400000000, 0.0439311400000000, 0.0221732500000000 ] - [ 0.0007796900000000, -0.0100054900000000, -0.0250941100000000 ] - [ 0.0009558700000000, -0.0112018900000000, -0.0268360600000000 ] - [ -0.0108201900000000, 0.0062470400000000, -0.0249568500000000 ] - [ -0.0112431000000000, 0.0064912100000000, -0.0258305000000000 ] - [ 0.0090548600000000, 0.0043275100000000, -0.0250941100000000 ] - [ 0.0101790600000000, 0.0047731300000000, -0.0268360600000000 ] - [ 0.0004814700000000, -0.0095236600000000, -0.0258146300000000 ] - [ -0.0002031900000000, -0.0115856000000000, -0.0267245100000000 ] - [ -0.0101213200000000, 0.0058435500000000, -0.0248562900000000 ] - [ -0.0109671400000000, 0.0063318800000000, -0.0258944300000000 ] - [ 0.0084884700000000, 0.0043448600000000, -0.0258146300000000 ] - [ 0.0099318300000000, 0.0059687700000000, -0.0267245100000000 ] - [ -0.0001837600000000, -0.0126334100000000, -0.0270837600000000 ] - [ -0.0002818800000000, -0.0116127400000000, -0.0262677400000000 ] - [ -0.0125825800000000, 0.0072645500000000, -0.0262828900000000 ] - [ -0.0120633500000000, 0.0069647800000000, -0.0141946300000000 ] - [ 0.0108489800000000, 0.0064758400000000, -0.0270837600000000 ] - [ 0.0099159900000000, 0.0060504800000000, -0.0262677400000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0003900300000000, 0.0002251800000000, 0.0066278200000000 ] - [ -0.0006214200000000, 0.0003587800000000, 0.0058250700000000 ] - [ -0.0006210800000000, 0.0003585800000000, 0.0060100900000000 ] - [ -0.0011250200000000, 0.0006495300000000, 0.0056465700000000 ] - [ 0.0203087600000000, -0.0117252700000000, -0.0191890400000000 ] - [ -0.0008746400000000, 0.0005049700000000, 0.0061421600000000 ] - [ 0.0173294500000000, -0.0100051600000000, 0.0514002600000000 ] - [ 0.0376949200000000, -0.0217631700000000, 0.0141521200000000 ] - [ -0.0373925800000000, -0.0197993800000000, 0.0298570800000000 ] - [ -0.0380959100000000, -0.0218270900000000, 0.0246901000000000 ] - [ -0.0015495300000000, 0.0422826200000000, 0.0298570800000000 ] - [ -0.0001451400000000, 0.0439055700000000, 0.0246901000000000 ] - [ 0.0374168400000000, -0.0216026200000000, 0.0216507600000000 ] - [ 0.0364294100000000, -0.0210325300000000, 0.0216056900000000 ] - [ -0.0382192000000000, -0.0221780000000000, 0.0258531000000000 ] - [ -0.0379440600000000, -0.0240697000000000, 0.0261869200000000 ] - [ 0.0000971100000000, 0.0441877900000000, 0.0258531000000000 ] - [ 0.0018729400000000, 0.0448953700000000, 0.0261869200000000 ] - [ 0.0381943600000000, -0.0220515300000000, 0.0216123300000000 ] - [ 0.0378655700000000, -0.0218617000000000, 0.0216433300000000 ] - [ -0.0393225600000000, -0.0217958400000000, 0.0261716300000000 ] - [ -0.0377259700000000, -0.0214848600000000, 0.0258346000000000 ] - [ -0.0007855300000000, 0.0449522500000000, 0.0261716300000000 ] - [ -0.0002565500000000, 0.0434140800000000, 0.0258346000000000 ] - [ -0.0007868500000000, -0.0138585000000000, -0.0270350100000000 ] - [ -0.0009284100000000, -0.0126441900000000, -0.0252813600000000 ] - [ -0.0098272800000000, 0.0056737800000000, -0.0271756400000000 ] - [ -0.0094067600000000, 0.0054310000000000, -0.0262983300000000 ] - [ 0.0116083800000000, 0.0076106800000000, -0.0270350100000000 ] - [ 0.0104859900000000, 0.0071261200000000, -0.0252813600000000 ] - [ -0.0004711600000000, -0.0143490100000000, -0.0263283300000000 ] - [ 0.0001953200000000, -0.0123063800000000, -0.0254286400000000 ] - [ -0.0105623100000000, 0.0060981500000000, -0.0272967100000000 ] - [ -0.0097151600000000, 0.0056090500000000, -0.0262771500000000 ] - [ 0.0121910300000000, 0.0075825500000000, -0.0263283300000000 ] - [ 0.0107553000000000, 0.0059840300000000, -0.0254286400000000 ] - [ 0.0001854800000000, -0.0112080200000000, -0.0250386800000000 ] - [ 0.0002836200000000, -0.0122300600000000, -0.0258568300000000 ] - [ -0.0080461700000000, 0.0046454600000000, -0.0258915100000000 ] - [ -0.0086336800000000, 0.0049846600000000, -0.0374369600000000 ] - [ 0.0097991700000000, 0.0054433800000000, -0.0250386800000000 ] - [ 0.0107333500000000, 0.0058694100000000, -0.0258568300000000 ]- atom: 25 displacement: [ -0.0049999999969730, 0.0086602540395920, 0.0000000000000000 ] forces: - [ -0.0000435700000000, 0.0000857900000000, 0.0056100200000000 ] - [ 0.0001168000000000, 0.0008783200000000, 0.0096923600000000 ] - [ 0.0024246000000000, 0.0027444000000000, 0.0077828900000000 ] - [ 0.0000685900000000, -0.0001351500000000, 0.0058549400000000 ] - [ -0.0015992600000000, -0.0016258700000000, 0.0044423800000000 ] - [ -0.0002416800000000, -0.0004012000000000, 0.0060844200000000 ] - [ 0.0375629300000000, -0.0214708000000000, 0.0252868500000000 ] - [ 0.0377928900000000, -0.0217876500000000, 0.0241655100000000 ] - [ -0.0376840300000000, -0.0208781200000000, 0.0260945100000000 ] - [ -0.0377943400000000, -0.0218956600000000, 0.0251181600000000 ] - [ 0.0004473000000000, 0.0439112400000000, 0.0235223800000000 ] - [ 0.0000108500000000, 0.0436484900000000, 0.0231012300000000 ] - [ 0.0380466800000000, -0.0219161000000000, 0.0244272700000000 ] - [ 0.0382000900000000, -0.0222670400000000, 0.0234896400000000 ] - [ -0.0379391400000000, -0.0219830700000000, 0.0241483700000000 ] - [ -0.0379789000000000, -0.0218778600000000, 0.0233105400000000 ] - [ 0.0007141000000000, 0.0423626200000000, 0.0223131100000000 ] - [ 0.0005790400000000, 0.0431800000000000, 0.0217483100000000 ] - [ 0.0404366900000000, -0.0193312900000000, 0.0258551000000000 ] - [ 0.0378653900000000, -0.0219792300000000, 0.0244254000000000 ] - [ -0.0443163400000000, -0.0172472700000000, 0.0262786400000000 ] - [ -0.0380109400000000, -0.0220097100000000, 0.0242289300000000 ] - [ -0.0003305800000000, 0.0427902100000000, 0.0242389400000000 ] - [ -0.0000265000000000, 0.0435058100000000, 0.0233901200000000 ] - [ 0.0059974700000000, -0.0248012300000000, -0.0296864600000000 ] - [ -0.0000653600000000, -0.0116591600000000, -0.0258308600000000 ] - [ -0.0116504400000000, 0.0089931500000000, -0.0272127100000000 ] - [ -0.0104300700000000, 0.0062328000000000, -0.0254828100000000 ] - [ 0.0112701200000000, 0.0069442700000000, -0.0265466700000000 ] - [ 0.0104155600000000, 0.0060294700000000, -0.0255141900000000 ] - [ -0.0004301300000000, -0.0114552200000000, -0.0263712800000000 ] - [ -0.0000824800000000, -0.0116062000000000, -0.0260439300000000 ] - [ -0.0100905800000000, 0.0055277200000000, -0.0264888500000000 ] - [ -0.0102927900000000, 0.0059345900000000, -0.0256857900000000 ] - [ 0.0092350900000000, 0.0072389000000000, -0.0282406800000000 ] - [ 0.0101434100000000, 0.0060270800000000, -0.0253255400000000 ] - [ -0.0004279500000000, -0.0114415200000000, -0.0258686000000000 ] - [ -0.0000816700000000, -0.0115911800000000, -0.0262460200000000 ] - [ -0.0108773000000000, 0.0050591800000000, -0.0251368600000000 ] - [ -0.0102787800000000, 0.0059264500000000, -0.0260246500000000 ] - [ 0.0092145000000000, 0.0063182400000000, -0.0273083800000000 ] - [ 0.0101306900000000, 0.0060218300000000, -0.0255957200000000 ]- atom: 25 displacement: [ 0.0049999999969730, -0.0086602540395920, 0.0000000000000000 ] forces: - [ 0.0000228600000000, -0.0000831600000000, 0.0067298500000000 ] - [ -0.0001337500000000, -0.0008520300000000, 0.0027009600000000 ] - [ -0.0024627900000000, -0.0027679000000000, 0.0045475800000000 ] - [ -0.0000790700000000, 0.0001369800000000, 0.0064873800000000 ] - [ 0.0015915600000000, 0.0016268200000000, 0.0078238400000000 ] - [ 0.0002378900000000, 0.0004005100000000, 0.0061816800000000 ] - [ 0.0381170400000000, -0.0222290600000000, 0.0227328100000000 ] - [ 0.0378853700000000, -0.0219034600000000, 0.0238581600000000 ] - [ -0.0380123100000000, -0.0228126500000000, 0.0219734000000000 ] - [ -0.0378787500000000, -0.0217957200000000, 0.0229271200000000 ] - [ -0.0004510000000000, 0.0434679100000000, 0.0245156400000000 ] - [ -0.0000082200000000, 0.0437302900000000, 0.0249383100000000 ] - [ 0.0376294500000000, -0.0217703400000000, 0.0236089900000000 ] - [ 0.0374783400000000, -0.0214261800000000, 0.0245390300000000 ] - [ -0.0377304700000000, -0.0217025300000000, 0.0238960000000000 ] - [ -0.0376894500000000, -0.0218121500000000, 0.0247291500000000 ] - [ -0.0007012900000000, 0.0449884500000000, 0.0257422800000000 ] - [ -0.0005688700000000, 0.0441990800000000, 0.0262857000000000 ] - [ 0.0351851500000000, -0.0243946000000000, 0.0221518400000000 ] - [ 0.0378081400000000, -0.0217118100000000, 0.0236018700000000 ] - [ -0.0310652100000000, -0.0267624600000000, 0.0216204500000000 ] - [ -0.0376546500000000, -0.0216758600000000, 0.0238044100000000 ] - [ 0.0003397300000000, 0.0445910100000000, 0.0237980600000000 ] - [ 0.0000260400000000, 0.0438664600000000, 0.0246422400000000 ] - [ -0.0062080000000000, 0.0013108400000000, -0.0223636700000000 ] - [ 0.0000623400000000, -0.0121874800000000, -0.0262888600000000 ] - [ -0.0090117100000000, 0.0029510500000000, -0.0249368900000000 ] - [ -0.0102222000000000, 0.0056898800000000, -0.0266451100000000 ] - [ 0.0093871700000000, 0.0049858300000000, -0.0255968900000000 ] - [ 0.0102372200000000, 0.0058920300000000, -0.0266165300000000 ] - [ 0.0004330200000000, -0.0124295400000000, -0.0257877200000000 ] - [ 0.0000834600000000, -0.0122765900000000, -0.0261197300000000 ] - [ -0.0105876400000000, 0.0064284200000000, -0.0256821000000000 ] - [ -0.0103905600000000, 0.0060118400000000, -0.0264752000000000 ] - [ 0.0114660300000000, 0.0046909400000000, -0.0238860900000000 ] - [ 0.0105402000000000, 0.0059159700000000, -0.0268417100000000 ] - [ 0.0004352800000000, -0.0124157500000000, -0.0262585200000000 ] - [ 0.0000843700000000, -0.0122616200000000, -0.0258783400000000 ] - [ -0.0097868800000000, 0.0068765800000000, -0.0269943700000000 ] - [ -0.0103815000000000, 0.0060010100000000, -0.0261045200000000 ] - [ 0.0114459200000000, 0.0056038500000000, -0.0248301800000000 ] - [ 0.0105277300000000, 0.0059051300000000, -0.0265303400000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0028887200000000, 0.0058526900000000 ] - [ 0.0000000000000000, 0.0038058300000000, 0.0084926200000000 ] - [ 0.0000000000000000, 0.0022846300000000, 0.0077010700000000 ] - [ 0.0000000000000000, 0.0002151000000000, 0.0061223200000000 ] - [ 0.0000000000000000, -0.0013964500000000, 0.0046123600000000 ] - [ 0.0000000000000000, 0.0002549400000000, 0.0057817100000000 ] - [ 0.0384919700000000, -0.0211344300000000, 0.0249916800000000 ] - [ 0.0376514800000000, -0.0219317500000000, 0.0232410000000000 ] - [ -0.0384919700000000, -0.0211344300000000, 0.0249916800000000 ] - [ -0.0376514800000000, -0.0219317500000000, 0.0232410000000000 ] - [ 0.0000000000000000, 0.0439769400000000, 0.0251308000000000 ] - [ 0.0000000000000000, 0.0437996900000000, 0.0242502200000000 ] - [ 0.0377664600000000, -0.0214395000000000, 0.0238109400000000 ] - [ 0.0378975700000000, -0.0219169400000000, 0.0229924700000000 ] - [ -0.0377664600000000, -0.0214395000000000, 0.0238109400000000 ] - [ -0.0378975700000000, -0.0219169400000000, 0.0229924700000000 ] - [ 0.0000000000000000, 0.0469362400000000, 0.0353777800000000 ] - [ 0.0000000000000000, 0.0428426300000000, 0.0238466100000000 ] - [ 0.0382024200000000, -0.0215785700000000, 0.0242696900000000 ] - [ 0.0378703600000000, -0.0218210900000000, 0.0233689200000000 ] - [ -0.0382024200000000, -0.0215785700000000, 0.0242696900000000 ] - [ -0.0378703600000000, -0.0218210900000000, 0.0233689200000000 ] - [ 0.0000000000000000, 0.0436494600000000, 0.0252379400000000 ] - [ 0.0000000000000000, 0.0437802700000000, 0.0242080800000000 ] - [ 0.0000000000000000, -0.0161430600000000, -0.0427230400000000 ] - [ 0.0000000000000000, -0.0116562100000000, -0.0250274800000000 ] - [ -0.0107999400000000, 0.0069977000000000, -0.0273847800000000 ] - [ -0.0097732500000000, 0.0056081500000000, -0.0255956900000000 ] - [ 0.0107999400000000, 0.0069977000000000, -0.0273847800000000 ] - [ 0.0097732500000000, 0.0056081500000000, -0.0255956900000000 ] - [ 0.0000000000000000, -0.0117189800000000, -0.0260429400000000 ] - [ 0.0000000000000000, -0.0121513400000000, -0.0254950700000000 ] - [ -0.0115854200000000, 0.0041778300000000, -0.0259328600000000 ] - [ -0.0098732700000000, 0.0061949900000000, -0.0253933100000000 ] - [ 0.0115854200000000, 0.0041778300000000, -0.0259328600000000 ] - [ 0.0098732700000000, 0.0061949900000000, -0.0253933100000000 ] - [ 0.0000000000000000, -0.0122605700000000, -0.0260199100000000 ] - [ 0.0000000000000000, -0.0118807600000000, -0.0254770900000000 ] - [ -0.0124936700000000, 0.0051742000000000, -0.0259059100000000 ] - [ -0.0095654900000000, 0.0059446100000000, -0.0253764800000000 ] - [ 0.0124936700000000, 0.0051742000000000, -0.0259059100000000 ] - [ 0.0095654900000000, 0.0059446100000000, -0.0253764800000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0029278200000000, 0.0064826600000000 ] - [ 0.0000000000000000, -0.0037245400000000, 0.0038997700000000 ] - [ 0.0000000000000000, -0.0022869400000000, 0.0046555900000000 ] - [ 0.0000000000000000, -0.0002112700000000, 0.0062190400000000 ] - [ 0.0000000000000000, 0.0014028700000000, 0.0076674900000000 ] - [ 0.0000000000000000, -0.0002576100000000, 0.0064828900000000 ] - [ 0.0372100300000000, -0.0225477300000000, 0.0230503100000000 ] - [ 0.0380223900000000, -0.0217568300000000, 0.0247947700000000 ] - [ -0.0372100300000000, -0.0225477300000000, 0.0230503100000000 ] - [ -0.0380223900000000, -0.0217568300000000, 0.0247947700000000 ] - [ 0.0000000000000000, 0.0434009400000000, 0.0229087100000000 ] - [ 0.0000000000000000, 0.0435743800000000, 0.0237814800000000 ] - [ 0.0379042900000000, -0.0222541400000000, 0.0242196700000000 ] - [ 0.0377754200000000, -0.0217736000000000, 0.0250360700000000 ] - [ -0.0379042900000000, -0.0222541400000000, 0.0242196700000000 ] - [ -0.0377754200000000, -0.0217736000000000, 0.0250360700000000 ] - [ 0.0000000000000000, 0.0403915700000000, 0.0121308900000000 ] - [ 0.0000000000000000, 0.0445126900000000, 0.0242377800000000 ] - [ 0.0374506800000000, -0.0221187900000000, 0.0237551000000000 ] - [ 0.0377991900000000, -0.0218678500000000, 0.0246638300000000 ] - [ -0.0374506800000000, -0.0221187900000000, 0.0237551000000000 ] - [ -0.0377991900000000, -0.0218678500000000, 0.0246638300000000 ] - [ 0.0000000000000000, 0.0437084700000000, 0.0227958600000000 ] - [ 0.0000000000000000, 0.0435873700000000, 0.0238233600000000 ] - [ 0.0000000000000000, -0.0077038600000000, -0.0090038200000000 ] - [ 0.0000000000000000, -0.0121853800000000, -0.0270801800000000 ] - [ -0.0098511600000000, 0.0049197300000000, -0.0247521200000000 ] - [ -0.0108769800000000, 0.0063146100000000, -0.0265324100000000 ] - [ 0.0098511600000000, 0.0049197300000000, -0.0247521200000000 ] - [ 0.0108769800000000, 0.0063146100000000, -0.0265324100000000 ] - [ 0.0000000000000000, -0.0121701500000000, -0.0261221400000000 ] - [ 0.0000000000000000, -0.0117278300000000, -0.0266622200000000 ] - [ -0.0091088700000000, 0.0077547900000000, -0.0262425500000000 ] - [ -0.0108092900000000, 0.0057487200000000, -0.0267650800000000 ] - [ 0.0091088700000000, 0.0077547900000000, -0.0262425500000000 ] - [ 0.0108092900000000, 0.0057487200000000, -0.0267650800000000 ] - [ 0.0000000000000000, -0.0115879500000000, -0.0260994300000000 ] - [ 0.0000000000000000, -0.0119692100000000, -0.0266444300000000 ] - [ -0.0081408000000000, 0.0067582100000000, -0.0262156600000000 ] - [ -0.0110829600000000, 0.0059822000000000, -0.0267485900000000 ] - [ 0.0081408000000000, 0.0067582100000000, -0.0262156600000000 ] - [ 0.0110829600000000, 0.0059822000000000, -0.0267485900000000 ]