# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/6904535d-662d-40b1-926e-18018a48fcf2/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 [First-principles lattice thermal conductivity calculation for Li4Ca(BO3)2 / Pnnm (58) / materials id 557467](https://mdr.nims.go.jp/datasets/99558150-face-4c5d-b890-8c628ab6ceb5) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pnnm" number: 58 Hall_symbol: "-P 2 2n"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 8.024984249999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.216962750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.457098770000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.831647202604079, 0.950675917826051, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.331647202604079, 0.549324082173949, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.486265983785253, 0.698815771585990, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.013734016214747, 0.198815771585990, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.513734016214747, 0.301184228414010, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.668352797395921, 0.450675917826051, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.168352797395921, 0.049324082173949, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.986265983785253, 0.801184228414010, 0.000000000000000 ] mass: 6.941000 - symbol: Ca # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: B # 11 coordinates: [ 0.773070830931449, 0.208734886080714, 0.500000000000000 ] mass: 10.811000 - symbol: B # 12 coordinates: [ 0.726929169068551, 0.708734886080714, 0.000000000000000 ] mass: 10.811000 - symbol: B # 13 coordinates: [ 0.226929169068551, 0.791265113919286, 0.500000000000000 ] mass: 10.811000 - symbol: B # 14 coordinates: [ 0.273070830931449, 0.291265113919286, 0.000000000000000 ] mass: 10.811000 - symbol: O # 15 coordinates: [ 0.569583911958322, 0.648195878464878, 0.000000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.248517883861796, 0.142007229694342, 0.000000000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.365569506352930, 0.882371832334401, 0.500000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.748517883861796, 0.357992770305658, 0.500000000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.251482116138204, 0.642007229694342, 0.500000000000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.865569506352930, 0.617628167665599, 0.000000000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.134430493647070, 0.382371832334401, 0.000000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.930416088041678, 0.148195878464877, 0.500000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.751482116138204, 0.857992770305658, 0.000000000000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.069583911958322, 0.851804121535122, 0.500000000000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.430416088041678, 0.351804121535122, 0.000000000000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.634430493647070, 0.117628167665599, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.124610836463635, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.108495610443907, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.289259887127842 ] # c*unit_cell: lattice: - [ 8.024984249999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.216962750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.457098770000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.831647202604079, 0.950675917826051, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.331647202604079, 0.549324082173949, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.486265983785253, 0.698815771585990, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.013734016214747, 0.198815771585990, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.513734016214747, 0.301184228414010, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.668352797395921, 0.450675917826051, 0.000000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.168352797395921, 0.049324082173949, 0.500000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.986265983785253, 0.801184228414010, 0.000000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: B # 11 coordinates: [ 0.773070830931449, 0.208734886080714, 0.500000000000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 12 coordinates: [ 0.726929169068551, 0.708734886080714, 0.000000000000000 ] mass: 10.811000 reduced_to: 12 - symbol: B # 13 coordinates: [ 0.226929169068551, 0.791265113919286, 0.500000000000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.273070830931449, 0.291265113919286, 0.000000000000000 ] mass: 10.811000 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.569583911958322, 0.648195878464878, 0.000000000000000 ] mass: 15.999400 reduced_to: 15 - 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symbol: O # 25 coordinates: [ 0.430416088041678, 0.351804121535122, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.634430493647070, 0.117628167665599, 0.500000000000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 8.024984249999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.216962750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.371296310000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.831647202604079, 0.950675917826051, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.831647202604079, 0.950675917826051, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.831647202604079, 0.950675917826051, 0.833333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.331647202604079, 0.549324082173949, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.331647202604079, 0.549324082173949, 0.333333333333333 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 6 coordinates: [ 0.331647202604079, 0.549324082173949, 0.666666666666667 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 7 coordinates: [ 0.486265983785253, 0.698815771585990, 0.166666666666667 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.486265983785253, 0.698815771585990, 0.500000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.486265983785253, 0.698815771585990, 0.833333333333333 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 10 coordinates: [ 0.013734016214747, 0.198815771585990, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.013734016214747, 0.198815771585990, 0.333333333333333 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 12 coordinates: [ 0.013734016214747, 0.198815771585990, 0.666666666666667 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 13 coordinates: [ 0.513734016214747, 0.301184228414010, 0.166666666666667 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.513734016214747, 0.301184228414010, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.513734016214747, 0.301184228414010, 0.833333333333333 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.668352797395921, 0.450675917826051, 0.000000000000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.668352797395921, 0.450675917826051, 0.333333333333333 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 18 coordinates: [ 0.668352797395921, 0.450675917826051, 0.666666666666667 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 19 coordinates: [ 0.168352797395921, 0.049324082173949, 0.166666666666667 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.168352797395921, 0.049324082173949, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.168352797395921, 0.049324082173949, 0.833333333333333 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.986265983785253, 0.801184228414010, 0.000000000000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 23 coordinates: [ 0.986265983785253, 0.801184228414010, 0.333333333333333 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 24 coordinates: [ 0.986265983785253, 0.801184228414010, 0.666666666666667 ] mass: 6.941000 reduced_to: 22 - symbol: Ca # 25 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 30 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 28 - symbol: B # 31 coordinates: [ 0.773070830931449, 0.208734886080714, 0.166666666666667 ] mass: 10.811000 reduced_to: 31 - symbol: B # 32 coordinates: [ 0.773070830931449, 0.208734886080714, 0.500000000000000 ] mass: 10.811000 reduced_to: 31 - 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symbol: B # 42 coordinates: [ 0.273070830931449, 0.291265113919286, 0.666666666666667 ] mass: 10.811000 reduced_to: 40 - symbol: O # 43 coordinates: [ 0.569583911958322, 0.648195878464878, 0.000000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.569583911958322, 0.648195878464878, 0.333333333333333 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.569583911958322, 0.648195878464878, 0.666666666666667 ] mass: 15.999400 reduced_to: 43 - symbol: O # 46 coordinates: [ 0.248517883861796, 0.142007229694342, 0.000000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.248517883861796, 0.142007229694342, 0.333333333333333 ] mass: 15.999400 reduced_to: 46 - symbol: O # 48 coordinates: [ 0.248517883861796, 0.142007229694342, 0.666666666666667 ] mass: 15.999400 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.365569506352930, 0.882371832334401, 0.166666666666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.365569506352930, 0.882371832334401, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.365569506352930, 0.882371832334401, 0.833333333333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.748517883861796, 0.357992770305658, 0.166666666666667 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.748517883861796, 0.357992770305658, 0.500000000000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 54 coordinates: [ 0.748517883861796, 0.357992770305658, 0.833333333333333 ] mass: 15.999400 reduced_to: 52 - symbol: O # 55 coordinates: [ 0.251482116138204, 0.642007229694342, 0.166666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.251482116138204, 0.642007229694342, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.251482116138204, 0.642007229694342, 0.833333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.865569506352930, 0.617628167665599, 0.000000000000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.865569506352930, 0.617628167665599, 0.333333333333333 ] mass: 15.999400 reduced_to: 58 - symbol: O # 60 coordinates: [ 0.865569506352930, 0.617628167665599, 0.666666666666667 ] mass: 15.999400 reduced_to: 58 - symbol: O # 61 coordinates: [ 0.134430493647070, 0.382371832334401, 0.000000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.134430493647070, 0.382371832334401, 0.333333333333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.134430493647070, 0.382371832334401, 0.666666666666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.930416088041678, 0.148195878464877, 0.166666666666667 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.930416088041678, 0.148195878464877, 0.500000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.930416088041678, 0.148195878464877, 0.833333333333333 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.751482116138204, 0.857992770305658, 0.000000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.751482116138204, 0.857992770305658, 0.333333333333333 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.751482116138204, 0.857992770305658, 0.666666666666667 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.069583911958322, 0.851804121535122, 0.166666666666667 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.069583911958322, 0.851804121535122, 0.500000000000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 72 coordinates: [ 0.069583911958322, 0.851804121535122, 0.833333333333333 ] mass: 15.999400 reduced_to: 70 - symbol: O # 73 coordinates: [ 0.430416088041678, 0.351804121535122, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.430416088041678, 0.351804121535122, 0.333333333333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.430416088041678, 0.351804121535122, 0.666666666666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.634430493647070, 0.117628167665599, 0.166666666666667 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.634430493647070, 0.117628167665599, 0.500000000000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 78 coordinates: [ 0.634430493647070, 0.117628167665599, 0.833333333333333 ] mass: 15.999400 reduced_to: 76nac: born_effective_charge: - # 1 (Li) - [ 1.058376630000000, -0.136525810000000, 0.000000000000000 ] - [ -0.047039380000000, 1.151920680769231, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.948998709230769 ] - # 2 (Li) - [ 1.058376630000000, 0.136525810000000, 0.000000000000000 ] - [ 0.047039380000000, 1.151920680769231, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.948998709230769 ] - # 3 (Li) - [ 1.053029620000000, -0.065802300000000, 0.000000000000000 ] - [ -0.086053730000000, 0.812677520769231, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.982039439230769 ] - # 4 (Li) - [ 1.053029620000000, 0.065802300000000, 0.000000000000000 ] - [ 0.086053730000000, 0.812677520769231, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.982039439230769 ] - # 5 (Li) - [ 1.053029620000000, -0.065802300000000, 0.000000000000000 ] - [ -0.086053730000000, 0.812677520769231, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.982039439230769 ] - # 6 (Li) - [ 1.058376630000000, 0.136525810000000, 0.000000000000000 ] - [ 0.047039380000000, 1.151920680769231, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.948998709230769 ] - # 7 (Li) - [ 1.058376630000000, -0.136525810000000, 0.000000000000000 ] - [ -0.047039380000000, 1.151920680769231, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.948998709230769 ] - # 8 (Li) - [ 1.053029620000000, 0.065802300000000, 0.000000000000000 ] - [ 0.086053730000000, 0.812677520769231, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.982039439230769 ] - # 9 (Ca) - [ 2.399642000000000, 0.064974200000000, 0.000000000000000 ] - [ -0.096832930000000, 2.398573350769231, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.473673389230769 ] - # 10 (Ca) - [ 2.399642000000000, -0.064974200000000, 0.000000000000000 ] - [ 0.096832930000000, 2.398573350769231, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.473673389230769 ] - # 11 (B) - [ 2.616234080000000, 0.181447690000000, 0.000000000000000 ] - [ 0.158946290000000, 2.510516060769231, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.443986189230769 ] - # 12 (B) - [ 2.616234080000000, -0.181447690000000, 0.000000000000000 ] - [ -0.158946290000000, 2.510516060769231, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.443986189230769 ] - # 13 (B) - [ 2.616234080000000, 0.181447690000000, 0.000000000000000 ] - [ 0.158946290000000, 2.510516060769231, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.443986189230769 ] - # 14 (B) - [ 2.616234080000000, -0.181447690000000, 0.000000000000000 ] - [ -0.158946290000000, 2.510516060769231, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.443986189230769 ] - # 15 (O) - [ -2.237779070000000, -0.330844530000000, 0.000000000000000 ] - [ -0.223922400000000, -1.477817339230769, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.098959000769231 ] - # 16 (O) - [ -1.562932160000000, 0.095011040000000, 0.000000000000000 ] - [ 0.056089850000000, -2.311497229230769, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.131936070769231 ] - # 17 (O) - [ -2.126750100000000, -0.629344080000000, 0.000000000000000 ] - [ -0.597061280000000, -1.885086369230769, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.380965960769231 ] - # 18 (O) - [ -1.562932160000000, -0.095011040000000, 0.000000000000000 ] - [ -0.056089850000000, -2.311497229230769, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.131936070769231 ] - # 19 (O) - [ -1.562932160000000, -0.095011040000000, 0.000000000000000 ] - [ -0.056089850000000, -2.311497229230769, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.131936070769231 ] - # 20 (O) - [ -2.126750100000000, 0.629344080000000, 0.000000000000000 ] - [ 0.597061280000000, -1.885086369230769, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.380965960769231 ] - # 21 (O) - [ -2.126750100000000, 0.629344080000000, 0.000000000000000 ] - [ 0.597061280000000, -1.885086369230769, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.380965960769231 ] - # 22 (O) - [ -2.237779070000000, 0.330844530000000, 0.000000000000000 ] - [ 0.223922400000000, -1.477817339230769, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.098959000769231 ] - # 23 (O) - [ -1.562932160000000, 0.095011040000000, 0.000000000000000 ] - [ 0.056089850000000, -2.311497229230769, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.131936070769231 ] - # 24 (O) - [ -2.237779070000000, 0.330844530000000, 0.000000000000000 ] - [ 0.223922400000000, -1.477817339230769, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.098959000769231 ] - # 25 (O) - [ -2.237779070000000, -0.330844530000000, 0.000000000000000 ] - [ -0.223922400000000, -1.477817339230769, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.098959000769231 ] - # 26 (O) - [ -2.126750100000000, -0.629344080000000, 0.000000000000000 ] - [ -0.597061280000000, -1.885086369230769, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.380965960769231 ] dielectric_constant: - [ 2.923091090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.848853320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.570899920000000 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0061196307500251, 0.0000000000000000, 0.0079088633496443 ] - [ -0.0061196307500251, 0.0000000000000000, -0.0079088633496443 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 43, 44, 45, 46 ] - atom: 2 pair_distance: 3.45709877 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 47, 48, 49, 50, 51, 52 ] - atom: 4 pair_distance: 5.72471737 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 53, 54, 55, 56, 57, 58 ] - atom: 6 pair_distance: 7.52831009 displacements: - [ 0.0061196307500251, 0.0000000000000000, 0.0079088633496443 ] - [ -0.0061196307500251, 0.0000000000000000, -0.0079088633496443 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 59, 60, 61, 62 ] - atom: 7 pair_distance: 3.61538859 displacements: - [ 0.0061196307500251, 0.0000000000000000, 0.0079088633496443 ] - [ -0.0061196307500251, 0.0000000000000000, -0.0079088633496443 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 63, 64, 65, 66 ] - atom: 8 pair_distance: 5.00225615 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 67, 68, 69, 70, 71, 72 ] - atom: 10 pair_distance: 3.21775133 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 73, 74, 75, 76, 77, 78 ] - atom: 12 pair_distance: 5.85294690 displacements: - [ 0.0061196307500251, 0.0000000000000000, 0.0079088633496443 ] - [ -0.0061196307500251, 0.0000000000000000, -0.0079088633496443 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 79, 80, 81, 82 ] - atom: 13 pair_distance: 4.11652605 displacements: - [ 0.0061196307500251, 0.0000000000000000, 0.0079088633496443 ] - [ -0.0061196307500251, 0.0000000000000000, -0.0079088633496443 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 83, 84, 85, 86 ] - atom: 14 pair_distance: 5.37562263 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 87, 88, 89, 90, 91, 92 ] - atom: 16 pair_distance: 5.09344908 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - 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[ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 143, 144, 145, 146 ] - atom: 32 pair_distance: 4.22254175 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 147, 148, 149, 150, 151, 152 ] - atom: 34 pair_distance: 2.94394583 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 153, 154, 155, 156, 157, 158 ] - atom: 36 pair_distance: 5.70700279 displacements: - [ 0.0061196307500251, 0.0000000000000000, 0.0079088633496443 ] - [ -0.0061196307500251, 0.0000000000000000, -0.0079088633496443 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 159, 160, 161, 162 ] - atom: 37 pair_distance: 3.49588507 displacements: - [ 0.0061196307500251, 0.0000000000000000, 0.0079088633496443 ] - [ -0.0061196307500251, 0.0000000000000000, -0.0079088633496443 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 163, 164, 165, 166 ] - atom: 38 pair_distance: 4.91657852 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 167, 168, 169, 170, 171, 172 ] - atom: 40 pair_distance: 5.03896513 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 173, 174, 175, 176, 177, 178 ] - atom: 42 pair_distance: 7.02098521 displacements: - [ 0.0061196307500251, 0.0000000000000000, 0.0079088633496443 ] - [ -0.0061196307500251, 0.0000000000000000, -0.0079088633496443 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 179, 180, 181, 182 ] - atom: 43 pair_distance: 3.89658415 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 183, 184, 185, 186, 187, 188 ] - atom: 45 pair_distance: 6.25191426 displacements: - [ 0.0061196307500251, 0.0000000000000000, 0.0079088633496443 ] - [ -0.0061196307500251, 0.0000000000000000, -0.0079088633496443 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 189, 190, 191, 192 ] - atom: 46 pair_distance: 4.15804813 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 50 pair_distance: 5.13200389 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 207, 208, 209, 210, 211, 212 ] - atom: 52 pair_distance: 3.81303521 displacements: - [ 0.0061196307500251, 0.0000000000000000, 0.0079088633496443 ] - [ -0.0061196307500251, 0.0000000000000000, -0.0079088633496443 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 213, 214, 215, 216 ] - atom: 53 pair_distance: 5.14691844 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 69 pair_distance: 5.29476791 displacements: - [ 0.0061196307500251, 0.0000000000000000, 0.0079088633496443 ] - [ -0.0061196307500251, 0.0000000000000000, -0.0079088633496443 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 269, 270, 271, 272 ] - atom: 70 pair_distance: 2.11575476 displacements: - [ 0.0061196307500251, 0.0000000000000000, 0.0079088633496443 ] - [ -0.0061196307500251, 0.0000000000000000, -0.0079088633496443 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 273, 274, 275, 276 ] - atom: 71 pair_distance: 4.05314077 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - 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