# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/8031a745-437b-4642-ab44-00d540a4939b/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 NbPO5 / P2_1/c (14) / materials id 542453](https://mdr.nims.go.jp/datasets/3d79bd7a-7816-4d7a-bad3-050ed6ad824b) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.215247070070287, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: O # 50 coordinates: [ 0.007223879999999, 0.735457440000002, 0.741901660000002 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.992776120000001, 0.485457440000002, 0.758098339999998 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.992776120000001, 0.985457440000002, 0.758098339999998 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.992776120000001, 0.264542559999998, 0.258098339999998 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.992776120000001, 0.764542559999998, 0.258098339999998 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.007223879999999, 0.014542559999998, 0.241901660000002 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.007223879999999, 0.514542559999998, 0.241901660000002 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.134448970000001, 0.259326069999997, 0.628654740000002 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.134448970000001, 0.759326069999997, 0.628654740000002 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.865551029999999, 0.009326069999996, 0.871345259999998 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.865551029999999, 0.509326069999997, 0.871345259999998 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.865551029999999, 0.240673930000004, 0.371345259999998 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.865551029999999, 0.740673930000003, 0.371345259999998 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.134448970000001, 0.490673930000003, 0.128654740000002 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.134448970000001, 0.990673930000003, 0.128654740000002 ] mass: 15.999400 reduced_to: 63 - symbol: O # 65 coordinates: [ 0.121275300000000, 0.026206735000000, 0.646571519999998 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.121275300000000, 0.526206735000000, 0.646571519999998 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.878724700000000, 0.276206735000000, 0.853428480000002 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.878724700000000, 0.776206735000000, 0.853428480000002 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.878724700000000, 0.473793265000000, 0.353428480000002 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.878724700000000, 0.973793265000000, 0.353428480000002 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.121275300000000, 0.223793265000000, 0.146571519999998 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.121275300000000, 0.723793265000000, 0.146571519999998 ] mass: 15.999400 reduced_to: 71 - symbol: O # 73 coordinates: [ 0.715998300000001, 0.382096240000002, 0.372452400000002 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.715998300000001, 0.882096240000002, 0.372452400000002 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.284001699999999, 0.132096240000002, 0.127547599999998 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.284001699999999, 0.632096240000002, 0.127547599999998 ] mass: 15.999400 reduced_to: 75 - symbol: O # 77 coordinates: [ 0.284001699999999, 0.117903759999998, 0.627547599999998 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.284001699999999, 0.617903759999998, 0.627547599999998 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.715998300000001, 0.367903759999998, 0.872452400000002 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.715998300000001, 0.867903759999998, 0.872452400000002 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.419516160000006, 0.362256090000002, 0.378639120000004 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.419516160000006, 0.862256090000002, 0.378639120000004 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.580483839999994, 0.112256090000002, 0.121360879999996 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.580483839999994, 0.612256090000002, 0.121360879999996 ] mass: 15.999400 reduced_to: 83 - symbol: O # 85 coordinates: [ 0.580483839999994, 0.137743909999998, 0.621360879999996 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.580483839999994, 0.637743909999998, 0.621360879999996 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.419516160000006, 0.387743909999998, 0.878639120000004 ] mass: 15.999400 reduced_to: 87 - symbol: O # 88 coordinates: [ 0.419516160000006, 0.887743909999998, 0.878639120000004 ] mass: 15.999400 reduced_to: 87 - symbol: O # 89 coordinates: [ 0.497521930000003, 0.263361364999998, 0.236210099999999 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.497521930000003, 0.763361364999998, 0.236210099999999 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.502478069999997, 0.013361364999998, 0.263789900000001 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.502478069999997, 0.513361364999998, 0.263789900000001 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.502478069999997, 0.236638635000003, 0.763789900000001 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.502478069999997, 0.736638635000002, 0.763789900000001 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.497521930000003, 0.486638635000002, 0.736210099999999 ] mass: 15.999400 reduced_to: 95 - symbol: O # 96 coordinates: [ 0.497521930000003, 0.986638635000002, 0.736210099999999 ] mass: 15.999400 reduced_to: 95 - symbol: O # 97 coordinates: [ 0.628622170000003, 0.492655350000000, 0.504077980000004 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.628622170000003, 0.992655350000000, 0.504077980000004 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.371377829999997, 0.242655350000000, 0.995922019999996 ] mass: 15.999400 reduced_to: 99 - symbol: O # 100 coordinates: [ 0.371377829999997, 0.742655350000000, 0.995922019999996 ] mass: 15.999400 reduced_to: 99 - symbol: O # 101 coordinates: [ 0.371377829999997, 0.007344650000000, 0.495922019999996 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.371377829999997, 0.507344650000000, 0.495922019999996 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.628622170000003, 0.257344650000000, 0.004077980000004 ] mass: 15.999400 reduced_to: 103 - symbol: O # 104 coordinates: [ 0.628622170000003, 0.757344650000000, 0.004077980000004 ] mass: 15.999400 reduced_to: 103 - symbol: O # 105 coordinates: [ 0.627510569999999, 0.225740474999995, 0.476141540000003 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.627510569999999, 0.725740474999995, 0.476141540000003 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.372489430000001, 0.475740474999995, 0.023858459999997 ] mass: 15.999400 reduced_to: 107 - symbol: O # 108 coordinates: [ 0.372489430000001, 0.975740474999995, 0.023858459999997 ] mass: 15.999400 reduced_to: 107 - symbol: O # 109 coordinates: [ 0.372489430000001, 0.274259525000005, 0.523858459999997 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.372489430000001, 0.774259525000005, 0.523858459999997 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.627510569999999, 0.024259525000005, 0.976141540000003 ] mass: 15.999400 reduced_to: 111 - symbol: O # 112 coordinates: [ 0.627510569999999, 0.524259525000005, 0.976141540000003 ] mass: 15.999400 reduced_to: 111nac: born_effective_charge: - # 1 (Nb) - [ 7.611662850000001, 0.709727310000000, -0.478605740000000 ] - [ -0.743611250000000, 9.573042181428571, 0.477186230000000 ] - [ -0.427358889285714, -0.475602090000000, 7.525875500714286 ] - # 2 (Nb) - [ 7.611662850000001, -0.709727310000000, -0.478605740000000 ] - [ 0.743611250000000, 9.573042181428571, -0.477186230000000 ] - [ -0.427358889285714, 0.475602090000000, 7.525875500714286 ] - # 3 (Nb) - [ 7.611662850000001, 0.709727310000000, -0.478605740000000 ] - [ -0.743611250000000, 9.573042181428571, 0.477186230000000 ] - [ -0.427358889285714, -0.475602090000000, 7.525875500714286 ] - # 4 (Nb) - [ 7.611662850000001, -0.709727310000000, -0.478605740000000 ] - [ 0.743611250000000, 9.573042181428571, -0.477186230000000 ] - [ -0.427358889285714, 0.475602090000000, 7.525875500714286 ] - # 5 (Nb) - [ 7.131443800000001, 0.305877570000000, -0.172182980000000 ] - [ -0.396120660000000, 9.582465771428572, 0.826792910000000 ] - [ -0.204179379285714, -0.753200880000000, 8.005670980714287 ] - # 6 (Nb) - [ 7.131443800000001, -0.305877570000000, -0.172182980000000 ] - [ 0.396120660000000, 9.582465771428572, -0.826792910000000 ] - [ -0.204179379285714, 0.753200880000000, 8.005670980714287 ] - # 7 (Nb) - [ 7.131443800000001, 0.305877570000000, -0.172182980000000 ] - [ -0.396120660000000, 9.582465771428572, 0.826792910000000 ] - [ -0.204179379285714, -0.753200880000000, 8.005670980714287 ] - # 8 (Nb) - [ 7.131443800000001, -0.305877570000000, -0.172182980000000 ] - [ 0.396120660000000, 9.582465771428572, -0.826792910000000 ] - [ -0.204179379285714, 0.753200880000000, 8.005670980714287 ] - # 9 (P) - [ 5.648303640000001, 0.230631270000000, 0.251305270000000 ] - [ -0.239426230000000, 4.835063941428572, 0.417536000000000 ] - [ 0.271394130714286, -0.407240850000000, 5.894575330714287 ] - # 10 (P) - [ 5.648303640000001, -0.230631270000000, 0.251305270000000 ] - [ 0.239426230000000, 4.835063941428572, -0.417536000000000 ] - [ 0.271394130714286, 0.407240850000000, 5.894575330714287 ] - # 11 (P) - [ 5.648303640000001, 0.230631270000000, 0.251305270000000 ] - [ -0.239426230000000, 4.835063941428572, 0.417536000000000 ] - [ 0.271394130714286, -0.407240850000000, 5.894575330714287 ] - # 12 (P) - [ 5.648303640000001, -0.230631270000000, 0.251305270000000 ] - [ 0.239426230000000, 4.835063941428572, -0.417536000000000 ] - [ 0.271394130714286, 0.407240850000000, 5.894575330714287 ] - # 13 (P) - [ 6.037972580000001, 0.391839920000000, 0.053163930000000 ] - [ -0.423493840000000, 4.833984021428572, 0.250299630000000 ] - [ 0.011885670714286, -0.258483830000000, 5.512002820714287 ] - # 14 (P) - [ 6.037972580000001, -0.391839920000000, 0.053163930000000 ] - [ 0.423493840000000, 4.833984021428572, -0.250299630000000 ] - [ 0.011885670714286, 0.258483830000000, 5.512002820714287 ] - # 15 (P) - [ 6.037972580000001, 0.391839920000000, 0.053163930000000 ] - [ -0.423493840000000, 4.833984021428572, 0.250299630000000 ] - [ 0.011885670714286, -0.258483830000000, 5.512002820714287 ] - # 16 (P) - [ 6.037972580000001, -0.391839920000000, 0.053163930000000 ] - [ 0.423493840000000, 4.833984021428572, -0.250299630000000 ] - [ 0.011885670714286, 0.258483830000000, 5.512002820714287 ] - # 17 (O) - [ -3.005826060000000, -0.001101360000000, -2.360660840000000 ] - [ 0.089774570000000, -1.190296298571428, -0.010119940000000 ] - [ -2.065845099285715, 0.130453150000000, -3.916096329285713 ] - # 18 (O) - [ -3.005826060000000, 0.001101360000000, -2.360660840000000 ] - [ -0.089774570000000, -1.190296298571428, 0.010119940000000 ] - [ -2.065845099285715, -0.130453150000000, -3.916096329285713 ] - # 19 (O) - [ -3.005826060000000, -0.001101360000000, -2.360660840000000 ] - [ 0.089774570000000, -1.190296298571428, -0.010119940000000 ] - [ -2.065845099285715, 0.130453150000000, -3.916096329285713 ] - # 20 (O) - [ -3.005826060000000, 0.001101360000000, -2.360660840000000 ] - [ -0.089774570000000, -1.190296298571428, 0.010119940000000 ] - [ -2.065845099285715, -0.130453150000000, -3.916096329285713 ] - # 21 (O) - [ -1.433182409999999, 0.007589710000000, -0.509941600000000 ] - [ -0.030837360000000, -1.161030498571428, -0.029287760000000 ] - [ -1.018606439285714, -0.100696370000000, -5.028698069285714 ] - # 22 (O) - [ -1.433182409999999, -0.007589710000000, -0.509941600000000 ] - [ 0.030837360000000, -1.161030498571428, 0.029287760000000 ] - [ -1.018606439285714, 0.100696370000000, -5.028698069285714 ] - # 23 (O) - [ -1.433182409999999, 0.007589710000000, -0.509941600000000 ] - [ -0.030837360000000, -1.161030498571428, -0.029287760000000 ] - [ -1.018606439285714, -0.100696370000000, -5.028698069285714 ] - # 24 (O) - [ -1.433182409999999, -0.007589710000000, -0.509941600000000 ] - [ 0.030837360000000, -1.161030498571428, 0.029287760000000 ] - [ -1.018606439285714, 0.100696370000000, -5.028698069285714 ] - # 25 (O) - [ -3.263325360000000, -2.455872420000000, 1.219588820000000 ] - [ -3.555886170000000, -5.236154058571428, 1.797911310000000 ] - [ 1.236205480714285, 1.269906220000000, -1.547038649285713 ] - # 26 (O) - [ -3.263325360000000, 2.455872420000000, 1.219588820000000 ] - [ 3.555886170000000, -5.236154058571428, -1.797911310000000 ] - [ 1.236205480714285, -1.269906220000000, -1.547038649285713 ] - # 27 (O) - [ -3.263325360000000, -2.455872420000000, 1.219588820000000 ] - [ -3.555886170000000, -5.236154058571428, 1.797911310000000 ] - [ 1.236205480714285, 1.269906220000000, -1.547038649285713 ] - # 28 (O) - [ -3.263325360000000, 2.455872420000000, 1.219588820000000 ] - [ 3.555886170000000, -5.236154058571428, -1.797911310000000 ] - [ 1.236205480714285, -1.269906220000000, -1.547038649285713 ] - # 29 (O) - [ -2.493913430000000, 1.577949640000000, 0.783417100000000 ] - [ 1.434575160000000, -3.307422828571428, -0.977635090000000 ] - [ 0.797024930714286, -1.079894380000000, -1.762042789285713 ] - # 30 (O) - [ -2.493913430000000, -1.577949640000000, 0.783417100000000 ] - [ -1.434575160000000, -3.307422828571428, 0.977635090000000 ] - [ 0.797024930714286, 1.079894380000000, -1.762042789285713 ] - # 31 (O) - [ -2.493913430000000, 1.577949640000000, 0.783417100000000 ] - [ 1.434575160000000, -3.307422828571428, -0.977635090000000 ] - [ 0.797024930714286, -1.079894380000000, -1.762042789285713 ] - # 32 (O) - [ -2.493913430000000, -1.577949640000000, 0.783417100000000 ] - [ -1.434575160000000, -3.307422828571428, 0.977635090000000 ] - [ 0.797024930714286, 1.079894380000000, -1.762042789285713 ] - # 33 (O) - [ -2.471388170000000, -1.704059000000000, 0.806019530000000 ] - [ -1.600509380000000, -3.517691278571428, 1.058396800000000 ] - [ 0.842077760714286, 1.164085550000000, -1.777561549285713 ] - # 34 (O) - [ -2.471388170000000, 1.704059000000000, 0.806019530000000 ] - [ 1.600509380000000, -3.517691278571428, -1.058396800000000 ] - [ 0.842077760714286, -1.164085550000000, -1.777561549285713 ] - # 35 (O) - [ -2.471388170000000, -1.704059000000000, 0.806019530000000 ] - [ -1.600509380000000, -3.517691278571428, 1.058396800000000 ] - [ 0.842077760714286, 1.164085550000000, -1.777561549285713 ] - # 36 (O) - [ -2.471388170000000, 1.704059000000000, 0.806019530000000 ] - [ 1.600509380000000, -3.517691278571428, -1.058396800000000 ] - [ 0.842077760714286, -1.164085550000000, -1.777561549285713 ] - # 37 (O) - [ -5.548800879999999, 0.047711900000000, -0.645471040000000 ] - [ -0.057306080000000, -1.184558438571428, -0.005581960000000 ] - [ -0.936065269285714, 0.017765640000000, -1.348349759285713 ] - # 38 (O) - [ -5.548800879999999, -0.047711900000000, -0.645471040000000 ] - [ 0.057306080000000, -1.184558438571428, 0.005581960000000 ] - [ -0.936065269285714, -0.017765640000000, -1.348349759285713 ] - # 39 (O) - [ -5.548800879999999, 0.047711900000000, -0.645471040000000 ] - [ -0.057306080000000, -1.184558438571428, -0.005581960000000 ] - [ -0.936065269285714, 0.017765640000000, -1.348349759285713 ] - # 40 (O) - [ -5.548800879999999, -0.047711900000000, -0.645471040000000 ] - [ 0.057306080000000, -1.184558438571428, 0.005581960000000 ] - [ -0.936065269285714, -0.017765640000000, -1.348349759285713 ] - # 41 (O) - [ -4.800849979999999, 0.036259110000000, 0.867121980000000 ] - [ -0.032226950000000, -1.162189088571428, 0.019402650000000 ] - [ 1.362012760714286, -0.032634010000000, -1.631133549285713 ] - # 42 (O) - [ -4.800849979999999, -0.036259110000000, 0.867121980000000 ] - [ 0.032226950000000, -1.162189088571428, -0.019402650000000 ] - [ 1.362012760714286, 0.032634010000000, -1.631133549285713 ] - # 43 (O) - [ -4.800849979999999, 0.036259110000000, 0.867121980000000 ] - [ -0.032226950000000, -1.162189088571428, 0.019402650000000 ] - [ 1.362012760714286, -0.032634010000000, -1.631133549285713 ] - # 44 (O) - [ -4.800849979999999, -0.036259110000000, 0.867121980000000 ] - [ 0.032226950000000, -1.162189088571428, -0.019402650000000 ] - [ 1.362012760714286, 0.032634010000000, -1.631133549285713 ] - # 45 (O) - [ -0.906794940000000, -0.090350150000000, -0.076350840000000 ] - [ -0.156890100000000, -5.261090678571428, -4.014058610000000 ] - [ -0.083849759285714, -2.768774670000000, -3.921888159285713 ] - # 46 (O) - [ -0.906794940000000, 0.090350150000000, -0.076350840000000 ] - [ 0.156890100000000, -5.261090678571428, 4.014058610000000 ] - [ -0.083849759285714, 2.768774670000000, -3.921888159285713 ] - # 47 (O) - [ -0.906794940000000, -0.090350150000000, -0.076350840000000 ] - [ -0.156890100000000, -5.261090678571428, -4.014058610000000 ] - [ -0.083849759285714, -2.768774670000000, -3.921888159285713 ] - # 48 (O) - [ -0.906794940000000, 0.090350150000000, -0.076350840000000 ] - [ 0.156890100000000, -5.261090678571428, 4.014058610000000 ] - [ -0.083849759285714, 2.768774670000000, -3.921888159285713 ] - # 49 (O) - [ -1.254117170000000, 0.204388480000000, 0.140382420000000 ] - [ 0.146211450000000, -3.332588568571428, -1.750765990000000 ] - [ 0.115956470714286, -1.935619210000000, -3.017556309285713 ] - # 50 (O) - [ -1.254117170000000, -0.204388480000000, 0.140382420000000 ] - [ -0.146211450000000, -3.332588568571428, 1.750765990000000 ] - [ 0.115956470714286, 1.935619210000000, -3.017556309285713 ] - # 51 (O) - [ -1.254117170000000, 0.204388480000000, 0.140382420000000 ] - [ 0.146211450000000, -3.332588568571428, -1.750765990000000 ] - [ 0.115956470714286, -1.935619210000000, -3.017556309285713 ] - # 52 (O) - [ -1.254117170000000, -0.204388480000000, 0.140382420000000 ] - [ -0.146211450000000, -3.332588568571428, 1.750765990000000 ] - [ 0.115956470714286, 1.935619210000000, -3.017556309285713 ] - # 53 (O) - [ -1.251184470000000, -0.147037120000000, 0.122213990000000 ] - [ -0.146967960000000, -3.471534178571428, 1.877107070000000 ] - [ 0.099347630714286, 2.024553770000000, -2.987759469285713 ] - # 54 (O) - [ -1.251184470000000, 0.147037120000000, 0.122213990000000 ] - [ 0.146967960000000, -3.471534178571428, -1.877107070000000 ] - [ 0.099347630714286, -2.024553770000000, -2.987759469285713 ] - # 55 (O) - [ -1.251184470000000, -0.147037120000000, 0.122213990000000 ] - [ -0.146967960000000, -3.471534178571428, 1.877107070000000 ] - [ 0.099347630714286, 2.024553770000000, -2.987759469285713 ] - # 56 (O) - [ -1.251184470000000, 0.147037120000000, 0.122213990000000 ] - [ 0.146967960000000, -3.471534178571428, -1.877107070000000 ] - [ 0.099347630714286, -2.024553770000000, -2.987759469285713 ] dielectric_constant: - [ 4.207742960000000, 0.000000000000000, -0.059268200000000 ] - [ 0.000000000000000, 4.885398180000000, 0.000000000000000 ] - [ -0.059263700000000, 0.000000000000000, 4.286476010000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0061419097526712, 0.0293038317095622, 0.0018874299265671 ] - [ 0.0296985629961184, -0.0015035769138362, -0.0039666878412308 ] - [ 0.0127693555599048, -0.0165550270367705, -0.0215145215702448 ] - [ -0.0299282904468077, -0.0014804960657627, -0.0014510555918976 ] - [ 0.0079746001600941, -0.0259289563246653, -0.0128099561357651 ] - [ -0.0202082866094824, -0.0101156543330853, 0.0197306535553830 ] - [ -0.0164384247978358, -0.0084450624615523, 0.0236317394659466 ] - [ -0.0292361083721460, -0.0066651039394683, -0.0009090416537324 ] - 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