# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/3cc730b8-a856-4a1a-b361-11fefca6f853/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 Na3TmSi2O7 / P6_3 (173) / materials id 555421](https://mdr.nims.go.jp/datasets/13aa3120-9ce2-414c-8b27-b4b29214cc6c) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3" number: 173 Hall_symbol: "P 6c"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, 1 ]primitive_cell: lattice: - [ 9.371162560020085, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: O # 61 coordinates: [ 0.439526729999998, 0.169986089999995, 0.420191470000028 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.553984330000001, 0.825610640000005, 0.548301430000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.515856179999998, 0.388249809999997, 0.862527179999998 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.612918700000006, 0.128259190000002, 0.601721520000001 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.045211879999991, 0.195290869999997, 0.122770340000002 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.446015669999999, 0.174389359999995, 0.048301430000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.128259190000002, 0.515340489999996, 0.101721520000001 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.830013910000005, 0.269540640000003, 0.420191470000028 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.730459359999997, 0.560473270000002, 0.420191470000028 ] mass: 15.999400 reduced_to: 69 - 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[ 9.371162560020085, 0.000000000000000, 0.000000000000000 ] # a - [ -4.685581280010043, 8.115664839971007, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.690615520000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.317412770000001, 0.331732929999998, 0.393751529999997 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.682587229999999, 0.668267070000002, 0.893751529999997 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.481913440000001 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.983664909999995, 0.315307920000004, 0.571298479999999 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.014320159999996, 0.682587229999999, 0.393751529999997 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.668267070000002, 0.985679840000004, 0.393751529999997 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.684692079999996, 0.668356989999991, 0.571298479999999 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.231184720000003 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.985679840000004, 0.317412770000001, 0.893751529999997 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.668356989999991, 0.983664909999995, 0.071298479999999 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.331643010000009, 0.016335090000005, 0.571298479999999 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.331732929999998, 0.014320159999996, 0.893751529999997 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.016335090000005, 0.684692079999996, 0.071298479999999 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.981913440000001 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.731184720000003 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.333333333333333, 0.666666666666667, 0.705578080000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.315307920000004, 0.331643010000009, 0.071298479999999 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.666666666666667, 0.333333333333333, 0.205578080000000 ] mass: 22.989769 reduced_to: 18 - symbol: Tm # 19 coordinates: [ 0.333333333333333, 0.666666666666667, 0.461418800000002 ] mass: 168.934210 reduced_to: 19 - symbol: Tm # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.232237979999996 ] mass: 168.934210 reduced_to: 20 - symbol: Tm # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.732237979999997 ] mass: 168.934210 reduced_to: 21 - symbol: Tm # 22 coordinates: [ 0.333333333333333, 0.666666666666667, 0.999883110000010 ] mass: 168.934210 reduced_to: 22 - symbol: Tm # 23 coordinates: [ 0.666666666666667, 0.333333333333333, 0.961418800000002 ] mass: 168.934210 reduced_to: 23 - symbol: Tm # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.499883110000010 ] mass: 168.934210 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.346411749999994, 0.018598400000001, 0.342311100000002 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.671740989999997, 0.653095170000005, 0.123106300000002 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.018645819999992, 0.671740989999997, 0.623106300000002 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.327813349999993, 0.346411749999994, 0.842311100000002 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.981354180000008, 0.328259010000003, 0.123106300000002 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.653095170000005, 0.981354180000008, 0.623106300000002 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.981401599999999, 0.327813349999993, 0.342311100000002 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.653588250000006, 0.981401599999999, 0.842311100000002 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.346904829999995, 0.018645819999992, 0.123106300000002 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.018598400000001, 0.672186650000007, 0.842311100000002 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.328259010000003, 0.346904829999995, 0.623106300000002 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.672186650000007, 0.653588250000006, 0.342311100000002 ] mass: 28.085500 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.195290869999997, 0.150078990000006, 0.622770340000002 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.728373689999996, 0.553984330000001, 0.048301430000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.825610640000005, 0.271626310000004, 0.048301430000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.174389359999995, 0.728373689999996, 0.548301430000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.576876800000002, 0.898251820000007, 0.732876439999975 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.560473270000002, 0.830013910000005, 0.920191470000028 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.954788120000009, 0.804709130000003, 0.622770340000002 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.849921009999994, 0.045211879999991, 0.622770340000002 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.871740809999998, 0.484659510000004, 0.601721520000001 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.423123199999998, 0.101748179999993, 0.232876439999975 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.387081299999994, 0.871740809999998, 0.101721520000001 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.388249809999997, 0.872393629999999, 0.362527179999998 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.951358639999998, 0.802761439999999, 0.840738809999976 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.127606370000001, 0.515856179999998, 0.362527179999998 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.804709130000003, 0.849921009999994, 0.122770340000002 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.169986089999995, 0.730459359999997, 0.920191470000028 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.484659510000004, 0.612918700000006, 0.101721520000001 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.321375020000005, 0.423123199999998, 0.732876439999975 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.484143820000002, 0.611750190000003, 0.362527179999998 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.269540640000003, 0.439526729999998, 0.920191470000028 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.851402800000000, 0.048641360000002, 0.840738809999976 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.101748179999993, 0.678624979999995, 0.732876439999975 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.515340489999996, 0.387081299999994, 0.601721520000001 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.802761439999999, 0.851402800000000, 0.340738809999976 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.439526729999998, 0.169986089999995, 0.420191470000028 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.553984330000001, 0.825610640000005, 0.548301430000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.515856179999998, 0.388249809999997, 0.862527179999998 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.612918700000006, 0.128259190000002, 0.601721520000001 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.045211879999991, 0.195290869999997, 0.122770340000002 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.446015669999999, 0.174389359999995, 0.048301430000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.128259190000002, 0.515340489999996, 0.101721520000001 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.830013910000005, 0.269540640000003, 0.420191470000028 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.730459359999997, 0.560473270000002, 0.420191470000028 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.148597200000000, 0.951358639999998, 0.340738809999976 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.678624979999995, 0.576876800000002, 0.232876439999975 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.271626310000004, 0.446015669999999, 0.548301430000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.872393629999999, 0.484143820000002, 0.862527179999998 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.048641360000002, 0.197238560000001, 0.340738809999976 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.611750190000003, 0.127606370000001, 0.862527179999998 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.898251820000007, 0.321375020000005, 0.232876439999975 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.150078990000006, 0.954788120000009, 0.122770340000002 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.197238560000001, 0.148597200000000, 0.840738809999976 ] mass: 15.999400 reduced_to: 78nac: born_effective_charge: - # 1 (Na) - [ 1.090483160753537, -0.021159041830750, 0.053306969873690 ] - [ -0.027301081061519, 1.099177201041335, 0.054505554006527 ] - [ 0.041006858562726, 0.074588180749374, 0.995537368974358 ] - # 2 (Na) - [ 1.090483160753537, -0.021159041830750, -0.053306969873690 ] - [ -0.027301081061519, 1.099177201041335, -0.054505554006527 ] - [ -0.041006858562726, -0.074588180749374, 0.995537368974358 ] - # 3 (Na) - [ 1.071310430897436, -0.028573090384615, -0.000000000000000 ] - [ 0.028573090384615, 1.071310430897436, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.288105488974358 ] - # 4 (Na) - [ 1.114325128377676, 0.017807348380956, 0.020730039271691 ] - [ 0.008048489150187, 1.078343806750529, -0.073431181553148 ] - [ 0.041498026493313, -0.074584615070376, 0.983659038974358 ] - # 5 (Na) - [ 1.117987539716996, 0.011421420463072, 0.020549709480152 ] - [ 0.005279381232303, 1.071672822077876, -0.073417967112651 ] - [ 0.044091830069660, -0.072807071619403, 0.995537368974358 ] - # 6 (Na) - [ 1.076019842221775, 0.018950680213832, -0.073856679353842 ] - [ 0.012808640983062, 1.113640519573097, 0.018912413106124 ] - [ -0.085098688632386, -0.001781109129971, 0.995537368974358 ] - # 7 (Na) - [ 1.098535043226362, -0.017164899062825, 0.053228249019088 ] - [ -0.026923758293595, 1.094133891901843, 0.054668331407308 ] - [ 0.043843158135772, 0.073230652685316, 0.983659038974358 ] - # 8 (Na) - [ 0.994058250897436, -0.028296650384615, -0.000000000000000 ] - [ 0.028296650384615, 0.994058250897436, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.238526098974358 ] - # 9 (Na) - [ 1.117987539716996, 0.011421420463072, -0.020549709480152 ] - [ 0.005279381232303, 1.071672822077876, 0.073417967112651 ] - [ -0.044091830069660, 0.072807071619403, 0.995537368974358 ] - # 10 (Na) - [ 1.076143231088269, 0.013995839528023, 0.073958288290780 ] - [ 0.004236980297254, 1.116525704039936, -0.018762850145840 ] - [ 0.085341184629085, -0.001353962385059, 0.983659038974358 ] - # 11 (Na) - [ 1.076143231088269, 0.013995839528023, -0.073958288290780 ] - [ 0.004236980297254, 1.116525704039936, 0.018762850145840 ] - [ -0.085341184629085, 0.001353962385059, 0.983659038974358 ] - # 12 (Na) - [ 1.076019842221775, 0.018950680213832, 0.073856679353842 ] - [ 0.012808640983062, 1.113640519573097, -0.018912413106124 ] - [ 0.085098688632386, 0.001781109129971, 0.995537368974358 ] - # 13 (Na) - [ 1.114325128377676, 0.017807348380956, -0.020730039271691 ] - [ 0.008048489150187, 1.078343806750529, 0.073431181553148 ] - [ -0.041498026493313, 0.074584615070376, 0.983659038974358 ] - # 14 (Na) - [ 1.071310430897436, -0.028573090384615, -0.000000000000000 ] - [ 0.028573090384615, 1.071310430897436, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.288105488974358 ] - # 15 (Na) - [ 0.994058250897436, -0.028296650384615, -0.000000000000000 ] - [ 0.028296650384615, 0.994058250897436, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.238526098974358 ] - # 16 (Na) - [ 1.080517820897436, -0.007728350384615, -0.000000000000000 ] - [ 0.007728350384615, 1.080517820897436, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.114823018974358 ] - # 17 (Na) - [ 1.098535043226362, -0.017164899062825, -0.053228249019088 ] - [ -0.026923758293595, 1.094133891901843, -0.054668331407308 ] - [ -0.043843158135772, -0.073230652685316, 0.983659038974358 ] - # 18 (Na) - [ 1.080517820897436, -0.007728350384615, -0.000000000000000 ] - [ 0.007728350384615, 1.080517820897436, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.114823018974358 ] - # 19 (Tm) - [ 3.866628640897438, -0.332054920384616, -0.000000000000000 ] - [ 0.332054920384615, 3.866628640897434, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.645089948974358 ] - # 20 (Tm) - [ 3.205323800897437, -0.160747180384616, -0.000000000000000 ] - [ 0.160747180384615, 3.205323800897435, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.027246538974358 ] - # 21 (Tm) - [ 3.205323800897437, -0.160747180384616, -0.000000000000000 ] - [ 0.160747180384615, 3.205323800897435, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.027246538974358 ] - # 22 (Tm) - [ 3.926733710897438, -0.323051610384616, -0.000000000000000 ] - [ 0.323051610384615, 3.926733710897434, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.543067208974358 ] - # 23 (Tm) - [ 3.866628640897438, -0.332054920384616, -0.000000000000000 ] - [ 0.332054920384615, 3.866628640897434, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.645089948974358 ] - # 24 (Tm) - [ 3.926733710897438, -0.323051610384616, -0.000000000000000 ] - [ 0.323051610384615, 3.926733710897434, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.543067208974358 ] - # 25 (Si) - [ 2.892611286471968, 0.112160049081140, 0.322239640377385 ] - [ -0.245820030149630, 2.932605988656237, 0.286870785659935 ] - [ 0.407248480385324, -0.044035879562368, 3.129546548974358 ] - # 26 (Si) - [ 2.967271338361505, 0.158972608926477, -0.075912329283815 ] - [ -0.179146256970958, 2.860931883433367, 0.415979752332552 ] - [ 0.236596860964821, 0.338267680485421, 3.065014748974358 ] - # 27 (Si) - [ 2.896252193012164, 0.220149179656019, -0.398205197621858 ] - [ -0.117969686241417, 2.931951028782708, 0.142247870546041 ] - [ -0.174649974097202, 0.374032732293903, 3.065014748974358 ] - # 28 (Si) - [ 2.980483782647499, 0.195086820828323, -0.087317567796411 ] - [ -0.162893258402445, 2.844733492480707, 0.422503107503143 ] - [ 0.241760430571662, 0.330669589885116, 3.129546548974358 ] - # 29 (Si) - [ 2.896252193012164, 0.220149179656019, 0.398205197621858 ] - [ -0.117969686241417, 2.931951028782708, -0.142247870546041 ] - [ 0.174649974097202, -0.374032732293903, 3.065014748974358 ] - # 30 (Si) - [ 2.878781301318635, 0.128056510263659, 0.322292868338043 ] - [ -0.210062355633777, 2.949421920476236, 0.273731881786511 ] - [ 0.411246835062023, -0.035765051808481, 3.065014748974358 ] - # 31 (Si) - [ 2.864730843572838, 0.229723248936692, -0.409557208173796 ] - [ -0.128256830294078, 2.960486431555367, 0.135632321843207 ] - [ -0.165488049813662, 0.374705469447484, 3.129546548974358 ] - # 32 (Si) - [ 2.892611286471968, 0.112160049081140, -0.322239640377385 ] - [ -0.245820030149630, 2.932605988656237, -0.286870785659935 ] - [ -0.407248480385324, 0.044035879562368, 3.129546548974358 ] - # 33 (Si) - [ 2.878781301318635, 0.128056510263659, -0.322292868338043 ] - [ -0.210062355633777, 2.949421920476236, -0.273731881786511 ] - [ -0.411246835062023, 0.035765051808481, 3.065014748974358 ] - # 34 (Si) - [ 2.864730843572838, 0.229723248936692, 0.409557208173796 ] - [ -0.128256830294078, 2.960486431555367, -0.135632321843207 ] - [ 0.165488049813662, -0.374705469447484, 3.129546548974358 ] - # 35 (Si) - [ 2.967271338361505, 0.158972608926477, 0.075912329283815 ] - [ -0.179146256970958, 2.860931883433367, -0.415979752332552 ] - [ -0.236596860964821, -0.338267680485421, 3.065014748974358 ] - # 36 (Si) - [ 2.980483782647499, 0.195086820828323, 0.087317567796411 ] - [ -0.162893258402445, 2.844733492480707, -0.422503107503143 ] - [ -0.241760430571662, -0.330669589885116, 3.129546548974358 ] - # 37 (O) - [ -1.454020858690448, -0.467636594127908, 0.259745727926572 ] - [ -0.442222323358670, -2.272151419514680, 0.371848445990523 ] - [ 0.311773571819480, 0.368788712027139, -1.645570141025642 ] - # 38 (O) - [ -1.663282548124314, 0.463912359711129, 0.454481931766124 ] - [ 0.464262533813694, -2.138635790080814, -0.718904942340502 ] - [ 0.443359719691260, -0.756384777392744, -1.874498061025642 ] - # 39 (O) - [ -2.421708998065397, -0.026384818779675, -0.849830908856128 ] - [ -0.026034644677117, -1.380209340139732, -0.034140427300241 ] - [ -0.876728292103580, -0.005768391571004, -1.874498061025642 ] - # 40 (O) - [ -2.421708998065397, -0.026384818779675, 0.849830908856128 ] - [ -0.026034644677117, -1.380209340139732, 0.034140427300241 ] - [ 0.876728292103580, 0.005768391571004, -1.874498061025642 ] - # 41 (O) - [ -1.183876330192184, -0.176991286086004, -0.015020620865683 ] - [ -0.100072568650105, -1.339047741346278, -0.026041880206515 ] - [ -0.017597938213520, -0.020758649344695, -2.808511801025642 ] - # 42 (O) - [ -1.626042243583792, -0.427199526625396, 0.393636010286169 ] - [ -0.421980855856159, -2.164217821288003, 0.767480275802464 ] - [ 0.441999419319886, 0.781425703185076, -1.857294761025642 ] - # 43 (O) - [ -1.673638311107029, 0.569018518630126, 0.192157336622272 ] - [ 0.594432789399357, -2.052533967098099, -0.410870621904151 ] - [ 0.163493607334707, -0.454398189437854, -1.645570141025642 ] - # 44 (O) - [ -2.461599247510215, -0.139503330656065, -0.451903064548844 ] - [ -0.114089059886841, -1.264573030694914, 0.039022175913629 ] - [ -0.475267179154186, 0.085609477410715, -1.645570141025642 ] - # 45 (O) - [ -1.613614400703255, -0.545627271078844, -0.276372938869208 ] - [ -0.553271280309606, -2.322357544168539, -0.515343772019545 ] - [ -0.298229021463155, -0.562208114279964, -1.637810481025642 ] - # 46 (O) - [ -1.183876330192184, -0.176991286086004, 0.015020620865683 ] - 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[ -0.421980855856159, -2.164217821288003, -0.767480275802464 ] - [ -0.441999419319886, -0.781425703185076, -1.857294761025642 ] - # 62 (O) - [ -1.617885961117983, -0.438052802085301, -0.395348977090004 ] - [ -0.437702627982731, -2.184032377087146, -0.753045369640743 ] - [ -0.433368572412320, -0.762153168963748, -1.874498061025642 ] - # 63 (O) - [ -2.650410196988125, -0.030386390500445, -0.586668511004380 ] - [ -0.039557469731222, -1.305984614550337, -0.018824532197222 ] - [ -0.657474251250470, -0.017699809941017, -1.648704981025642 ] - # 64 (O) - [ -1.669334727460060, 0.585441425961985, -0.308114328816418 ] - [ 0.577797416731216, -2.266637217411735, 0.497017871989067 ] - [ -0.337771998448616, 0.539377965872852, -1.637810481025642 ] - # 65 (O) - [ -1.673638311107029, 0.569018518630126, -0.192157336622272 ] - [ 0.594432789399357, -2.052533967098099, 0.410870621904151 ] - [ -0.163493607334707, 0.454398189437854, -1.645570141025642 ] - # 66 (O) - [ -1.617885961117983, -0.438052802085301, 0.395348977090004 ] - [ -0.437702627982731, -2.184032377087146, 0.753045369640743 ] - [ 0.433368572412320, 0.762153168963748, -1.874498061025642 ] - # 67 (O) - [ -1.613614400703255, -0.545627271078844, 0.276372938869208 ] - [ -0.553271280309606, -2.322357544168539, 0.515343772019545 ] - [ 0.298229021463155, 0.562208114279964, -1.637810481025642 ] - # 68 (O) - [ -2.397379818674156, -0.023351100758330, 0.861475420891506 ] - [ -0.018132429989105, -1.392880246197638, 0.042841353149062 ] - [ 0.897734219788338, 0.007930126003542, -1.857294761025642 ] - # 69 (O) - [ -1.661968035049743, 0.442722621229879, -0.467839410605337 ] - [ 0.447941291999111, -2.128292029822051, 0.724638922653402 ] - [ -0.455734800468452, 0.773495577181534, -1.857294761025642 ] - # 70 (O) - [ -2.462751128382622, -0.142780328291459, -0.463137003149006 ] - [ -0.108835097522235, -1.269072259822506, 0.043390339007623 ] - [ -0.485405119972845, 0.091887891708872, -1.653653581025642 ] - # 71 (O) - [ -1.180282720221798, 0.097997796966341, 0.015042619388311 ] - [ 0.174916514402239, -1.342641351316664, -0.026029179353554 ] - [ 0.009178548573999, -0.025619586219485, -2.808511801025642 ] - # 72 (O) - [ -1.663282548124314, 0.463912359711129, -0.454481931766124 ] - [ 0.464262533813694, -2.138635790080814, 0.718904942340502 ] - [ -0.443359719691260, 0.756384777392744, -1.874498061025642 ] - # 73 (O) - [ -1.611804430260098, -0.560081849271109, 0.277031732405040 ] - [ -0.569252928501871, -2.344590381278363, 0.517482100228793 ] - [ 0.313408640574154, 0.578239308887570, -1.648704981025642 ] - # 74 (O) - [ -1.676444652331883, 0.562809353135672, 0.193991365715080 ] - [ 0.596754583904902, -2.055378735873245, -0.422783579663444 ] - [ 0.163125311466349, -0.466317110877953, -1.653653581025642 ] - # 75 (O) - [ -1.672377590059470, 0.604224858617708, 0.309636778599339 ] - [ 0.595053779386939, -2.284017221478992, -0.498657568031571 ] - [ 0.344065610676316, -0.560539498946553, -1.648704981025642 ] - # 76 (O) - [ -1.420227056893710, -0.036384587034183, -0.030063240253995 ] - [ 0.040534130401712, -1.102697014644751, -0.000012700852961 ] - [ -0.026776486787519, 0.004860936874790, -2.808511801025642 ] - # 77 (O) - [ -2.461599247510215, -0.139503330656065, 0.451903064548844 ] - [ -0.114089059886841, -1.264573030694914, -0.039022175913629 ] - [ 0.475267179154186, -0.085609477410715, -1.645570141025642 ] - # 78 (O) - [ -1.458539301593186, -0.470946870998059, -0.269145637433926 ] - [ -0.437001640228821, -2.273284086611942, -0.379393240655820 ] - [ -0.322279808506496, -0.374429219169081, -1.653653581025642 ] dielectric_constant: - [ 2.718935750000000, 0.000000660000000, 0.000000000000000 ] - [ -0.000000660000000, 2.718935750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.765284180000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0258049851274895, 0.0110270611090494, -0.0106069159451434 ] - [ 0.0047430159351172, -0.0205257129114049, -0.0213588133874007 ] - [ -0.0109226291685229, -0.0112513336272691, 0.0255754504096177 ] - 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[ -0.3419008000000000, -0.4935618500000000, -0.1234586200000000 ] - # 80 - [ 0.0687052100000000, -0.0276575900000000, 0.0367359300000000 ] - [ 0.1790177500000000, -0.0745877800000000, 0.0970352500000000 ] - [ 0.0575774000000000, 0.0271160300000000, 0.0592833500000000 ] - [ 0.0601746500000000, 0.0466617900000000, 0.0695300800000000 ] - [ 0.0765014100000000, 0.1068759700000000, -0.0873503300000000 ] - [ -0.0335671500000000, 0.1522454800000000, -0.0483785800000000 ] - [ 0.1171176300000000, 0.0451252300000000, -0.0423321800000000 ] - [ 0.0008553000000000, -0.1084444300000000, -0.0681552600000000 ] - [ -0.0550805300000000, -0.0424918600000000, 0.0751482900000000 ] - [ -0.0232613200000000, 0.1609430600000000, 0.0166870300000000 ] - [ -0.2021264800000000, 0.0383038500000000, -0.0332940000000000 ] - [ 0.0866142700000000, -0.0083274300000000, -0.0023554700000000 ] - [ 0.0014634000000000, -0.2211934500000000, -0.0590690200000000 ] - [ 0.0293720700000000, -0.0217673700000000, 0.0321769200000000 ] - 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[ 0.2743045200000000, 0.4695929700000000, -1.6370671900000000 ] - [ -0.9776091699999999, 0.7046639299999999, -0.1813720700000000 ] - [ 0.5906494300000000, 1.0166851299999999, -0.8635547900000000 ] - [ -0.3454185300000000, -1.5083221099999999, 0.9539143300000000 ] - [ 0.2698485700000000, -0.9871507800000000, -0.2686736500000000 ] - [ 0.5541808300000000, 0.7285019300000000, 0.7527646300000000 ] - [ 0.0022543800000000, 0.9470342600000000, 0.1402044500000000 ] - [ -0.4422563600000000, 0.4668784700000000, 0.6093320800000001 ] - [ -0.2778081200000000, -0.3641738100000000, -0.3032632800000000 ] - [ -0.1059145400000000, -0.2955235800000000, 0.0432603700000000 ] - [ 0.1616281000000000, 0.0114607800000000, -0.0337975100000000 ] - [ 0.0678394200000000, -0.6809672300000000, 0.2253410700000000 ] - [ -0.5563131300000000, 0.1889792600000000, -0.0982618900000000 ] - [ -0.0610432000000000, -0.1773279600000000, 0.0448899200000000 ] - [ 0.2901883600000000, 0.2486569800000000, -0.1916044300000000 ] - [ 0.2697692900000000, -0.1917293100000000, 0.7060605200000000 ] - 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[ -0.9852997700000000, 0.0637574600000000, -0.2492513800000000 ] - [ -0.2081290500000000, 0.0953304700000000, -0.0629402000000000 ] - [ 0.7142988600000000, -0.4632918600000000, 0.1415628300000000 ] - [ -0.4501928400000000, -0.9873564800000000, 0.7201970999999999 ] - [ -0.1297079600000000, -0.9049088400000000, 0.3579329800000000 ] - [ -1.0181910100000000, -0.3147665900000000, 0.9982574300000000 ] - [ -0.1164453000000000, -0.0658051200000000, -0.2618670700000000 ] - [ 0.6137913600000000, -0.1244390400000000, 0.2051777600000000 ] - [ 0.0504157800000000, -0.3406274000000000, 1.2004189600000001 ] - [ -0.2669920400000000, 0.1083120600000000, 0.0482255200000000 ] - [ 0.1669693500000000, 0.9795953200000000, -0.1355110500000000 ] - [ 0.2312145500000000, 0.1076122600000000, 0.1555646800000000 ] - [ -0.0186519400000000, -0.0823206400000000, -0.1527944500000000 ] - [ 0.2654694800000000, 0.1808379300000000, 0.9227976300000000 ] - [ -0.4978403500000000, -0.1579865900000000, -0.1014761800000000 ] - [ -0.4555514300000000, -0.7199851300000000, -0.2865769400000000 ] - # 81 - [ 0.0437822900000000, 0.0420270500000000, -0.0036403600000000 ] - [ 0.0212854700000000, -0.0218510100000000, 0.1479497300000000 ] - [ 0.0831176300000000, -0.0460859300000000, -0.0636443200000000 ] - [ 0.1639537000000000, 0.0143975400000000, 0.0071532800000000 ] - [ -0.0232473000000000, 0.1009261900000000, -0.0392700100000000 ] - [ -0.0076645500000000, -0.0425793700000000, -0.0690922000000000 ] - [ -0.1061403200000000, 0.1042549500000000, 0.0110872100000000 ] - [ -0.0069622500000000, 0.0074080400000000, -0.1514705800000000 ] - [ 0.0522362800000000, 0.0437592000000000, 0.0382885200000000 ] - [ -0.0010339400000000, -0.0840639300000000, 0.0590375600000000 ] - [ -0.0476231900000000, -0.0472626500000000, -0.0129032300000000 ] - [ -0.0439292500000000, -0.1541084300000000, 0.0595774000000000 ] - [ 0.0771627600000000, 0.0402081100000000, 0.0145109300000000 ] - [ 0.0000324300000000, -0.0159762200000000, 0.0692108200000000 ] - [ 0.0350275900000000, -0.0200736000000000, 0.0285335100000000 ] - [ -0.0550162300000000, 0.1153287700000000, 0.0293270100000000 ] - [ -0.0158617700000000, 0.0629028900000000, 0.0470702700000000 ] - [ 0.0061761900000000, -0.0941198300000000, -0.0866707200000000 ] - [ -0.1453044700000000, -0.1464096800000000, 0.0797914500000000 ] - [ 0.0492240700000000, -0.1545883500000000, 0.1626430900000000 ] - [ -0.2775987900000000, -0.1175499800000000, -0.1183050700000000 ] - [ -0.2674644200000000, 0.2756845400000000, 0.6463468600000000 ] - [ -0.1186598100000000, 0.6030636900000000, 0.5335132400000000 ] - [ -0.0942620900000000, 0.4298169300000000, 0.0196778600000000 ] - [ -1.9160291599999999, -1.0901026800000000, -0.3574336800000000 ] - [ 0.3950090200000000, 0.0471063900000000, -0.6605489700000000 ] - [ 0.3999616900000000, 2.0440654600000001, -0.1214582200000000 ] - [ -1.3234404300000000, -0.6930259200000000, 0.1377360200000000 ] - [ -0.1108294700000000, 0.5156831700000001, 0.3748531100000000 ] - [ 1.9478614999999999, -0.9531879200000001, 0.4400480000000000 ] - [ -0.2045669300000000, 1.1647373200000000, -0.2044932000000000 ] - 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[ -1.1415368300000002, 1.3131351800000000, -0.4751684300000000 ] - [ 0.4739567800000000, -0.2873006700000000, -0.1172800000000000 ] - [ -0.2397736000000000, -0.8198273900000000, 0.9391881500000000 ] - [ 0.2463645700000000, 0.1235517000000000, -0.2539609600000000 ] - [ -0.0692618900000000, -0.2011782900000000, 0.1808763000000000 ] - [ 0.4851619700000000, -0.5876087900000000, 0.3849601300000000 ] - [ 1.0691152100000001, 0.4058932300000000, 0.0950800600000000 ] - [ -0.1507048600000000, 0.2386576900000000, 0.6714650400000001 ] - [ 0.0914697300000000, 0.0775866900000000, 0.1855424000000000 ] - [ 0.3345506100000000, 0.9903440900000000, -0.3971170000000000 ] - [ 0.0256925800000000, -0.3707201900000000, 0.0092373000000000 ] - [ 0.6184777100000001, -0.6633439100000000, -0.4079352800000000 ] - [ -0.0318988500000000, -0.2267498300000000, 0.1170700600000000 ] - [ -0.4895074800000000, 0.0998675900000000, 0.1454405900000000 ] - [ 0.3778962600000000, 1.2427127300000000, 0.1635566700000000 ] - # 82 - [ 0.0584919300000000, -0.0737082500000000, 0.0497776300000000 ] - [ 0.0858843000000000, -0.0663244400000000, 0.0049040400000000 ] - [ 0.0800133200000000, -0.0080320600000000, 0.0092654300000000 ] - [ 0.0831172900000000, -0.0176455100000000, 0.0356328600000000 ] - [ 0.1092428000000000, -0.0617760800000000, 0.0782133300000000 ] - [ -0.0214661100000000, 0.0416250000000000, 0.0106675500000000 ] - [ 0.0330328900000000, 0.0524560900000000, 0.0335500800000000 ] - [ 0.0376373800000000, 0.0497037300000000, 0.1564242300000000 ] - [ -0.1042710300000000, -0.0318628600000000, -0.0015230900000000 ] - [ -0.1295416500000000, 0.0735812900000000, -0.0664501700000000 ] - [ 0.0384517600000000, -0.0049407200000000, -0.0420984200000000 ] - [ 0.1409279300000000, 0.1139687900000000, 0.0986235700000000 ] - [ -0.0186036400000000, -0.0978779800000000, -0.0970586400000000 ] - [ 0.0643956900000000, 0.0365404200000000, -0.0798368900000000 ] - [ -0.0923826900000000, -0.0119015500000000, -0.1002441000000000 ] - [ -0.0583768900000000, -0.0646514700000000, 0.0027851400000000 ] - 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[ -0.3616522600000000, 0.7097377400000000, -0.0085111200000000 ] - [ -0.3458492300000000, 0.1031205700000000, 0.0079029700000000 ] - [ -0.1090381100000000, -0.5879739500000000, 0.1413148900000000 ] - [ 0.0450072200000000, -0.2395331900000000, -0.1341690500000000 ] - [ -0.3183514000000000, -0.2571054200000000, -0.3206770500000000 ] - [ 1.2259769199999999, 0.3109072000000000, 0.1654977900000000 ] - [ -0.6407997500000000, 0.8449504799999999, 0.9822848100000000 ] - [ 1.3341528000000000, 0.1889994400000000, -0.3719253500000000 ] - [ -0.8528588300000000, 0.9435256300000000, 0.9065027000000000 ] - [ -0.6922784300000000, -0.2058055000000000, -0.0275540500000000 ] - [ 0.5575214700000000, -0.0630708800000000, 0.1240856400000000 ] - [ -0.0513652600000000, -0.1334078900000000, -0.1553057700000000 ] - [ 0.1993990700000000, 0.8210642400000000, -0.1224405200000000 ] - [ 0.0705576400000000, -0.2139381500000000, -0.5588445900000000 ] - [ -0.1115377800000000, -1.1028563200000001, -0.6605781100000000 ] - [ 0.2801822000000000, 0.4749990700000000, 0.0921410900000000 ] - [ -0.0772130600000000, 0.0853617300000000, -0.0603991200000000 ] - [ -0.7092730400000000, 0.7112176600000000, -0.1317360300000000 ] - [ 0.0727365600000000, -0.7420948200000000, 0.6901541600000000 ] - [ 0.0218777800000000, 0.3025834200000000, 0.1518454200000000 ] - [ -0.9198095600000000, -0.5566281800000000, 1.0434644000000000 ] - [ -0.1058559900000000, 0.2241554600000000, -0.6873381200000001 ] - [ 0.0104189600000000, 0.3220235800000000, -0.2266408400000000 ] - [ 0.4743712600000000, -0.5689038700000000, 0.7899984700000000 ] - [ -0.0872419300000000, -0.2886678900000000, 0.3512902900000000 ] - [ 0.7239445300000000, 1.6047968699999999, -0.5090277500000000 ] - [ -0.8075311900000000, 0.5586317200000001, 0.2515014200000000 ] - [ 0.7094002500000001, -0.6299324600000000, -0.1819753400000000 ] - [ -0.0013782200000000, 0.0786126900000000, -0.6867507300000000 ] - [ -0.1289757700000000, 0.0458541100000000, 0.2192557100000000 ] - [ -0.3171971800000000, 0.3668408700000000, -0.1593347200000000 ] - # 83 - [ 0.0272531500000000, -0.0052285800000000, -0.0579411000000000 ] - [ 0.0125278800000000, -0.1129946000000000, 0.0208394800000000 ] - [ -0.0447181900000000, 0.0916685200000000, 0.0504697300000000 ] - [ -0.1465431000000000, 0.0001451100000000, 0.0463550200000000 ] - [ 0.2186582900000000, -0.0467202900000000, 0.0218427200000000 ] - [ -0.1011246600000000, 0.0633141100000000, 0.0364853100000000 ] - [ -0.0629501200000000, -0.0583920500000000, 0.0395761500000000 ] - [ -0.0113069300000000, -0.0988843400000000, -0.0089390000000000 ] - [ -0.0532891200000000, -0.0000586200000000, 0.0008715200000000 ] - [ -0.0191692600000000, 0.0458197000000000, -0.0877036900000000 ] - [ 0.1490643600000000, 0.0444666800000000, -0.0061140900000000 ] - [ 0.0446001200000000, 0.1234943200000000, -0.0433014200000000 ] - [ 0.1412901100000000, 0.0234843200000000, -0.0586813800000000 ] - [ 0.0043457600000000, 0.0656711500000000, -0.1547954000000000 ] - [ -0.0131788900000000, -0.0175767200000000, -0.0742598200000000 ] - 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# 85 - [ 0.0956144300000000, 0.1158403900000000, -0.0002852300000000 ] - [ 0.0198072300000000, -0.0766965200000000, -0.1409897600000000 ] - [ -0.0385630500000000, 0.0479984400000000, 0.0640854600000000 ] - [ 0.0425919600000000, -0.1424520200000000, 0.0767560400000000 ] - [ 0.0341033200000000, -0.0181610900000000, -0.0161238100000000 ] - [ 0.0046228100000000, 0.0494422200000000, -0.0376115400000000 ] - [ -0.0938724400000000, 0.0696853500000000, 0.0658823900000000 ] - [ 0.0892890100000000, -0.0014054500000000, -0.0306351200000000 ] - [ 0.1164176100000000, 0.0694876100000000, 0.0700545700000000 ] - [ -0.0191573700000000, 0.1126097500000000, 0.0657957500000000 ] - [ 0.1263627800000000, 0.1210354500000000, 0.0630547800000000 ] - [ 0.0461848500000000, 0.0224079300000000, -0.0359809300000000 ] - [ -0.0481463600000000, 0.0244477200000000, 0.0141874700000000 ] - [ -0.0309265600000000, 0.0211039600000000, -0.0582281500000000 ] - [ -0.0421188300000000, 0.0143061500000000, 0.0891406800000000 ] - [ -0.0866750700000000, 0.0368997200000000, 0.1115599400000000 ] - 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# 167 - [ 0.0708480900000000, -0.0278634900000000, -0.0712326000000000 ] - [ 0.0134944400000000, 0.1215348900000000, 0.0323246200000000 ] - [ -0.0757055600000000, 0.0502527500000000, 0.0576857800000000 ] - [ -0.0302576200000000, -0.1846701600000000, 0.0853232500000000 ] - [ 0.0346333300000000, 0.0026478600000000, -0.0932653000000000 ] - [ 0.0281262300000000, -0.0712360200000000, -0.0749214100000000 ] - [ 0.0294396200000000, -0.0343740900000000, 0.0547465000000000 ] - [ -0.0202924900000000, 0.0588186500000000, -0.1638905000000000 ] - [ -0.0581908300000000, 0.0389460200000000, -0.0033221400000000 ] - [ -0.0556309200000000, -0.1355608100000000, 0.0049283900000000 ] - [ 0.0242756500000000, 0.0258829700000000, 0.1154252800000000 ] - [ 0.0117984900000000, -0.0587905700000000, -0.0042205000000000 ] - [ 0.0339399500000000, 0.0240073100000000, -0.0144603000000000 ] - [ -0.0212324400000000, -0.0528574300000000, -0.0215632900000000 ] - [ 0.0490006600000000, 0.0311570000000000, 0.1044150700000000 ] - 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