# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/efb45821-cf69-4692-8472-131eadc4dec0/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 Hg4Sb2I3 / Pa-3 (205) / materials id 29043](https://mdr.nims.go.jp/datasets/b244f4ea-dad0-4afb-a246-5fe35cded598) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pa-3" number: 205 Hall_symbol: "-P 2ac 2ab 3"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: - 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symbol: Sb # 8 coordinates: [ 0.607290860000012, 0.607290860000012, 0.607290860000012 ] mass: 121.760000 reduced_to: 8 - symbol: Sb # 9 coordinates: [ 0.559241270000003, 0.059241270000003, 0.440758729999997 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 10 coordinates: [ 0.440758729999997, 0.559241270000003, 0.059241270000003 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 11 coordinates: [ 0.059241270000003, 0.440758729999997, 0.559241270000003 ] mass: 121.760000 reduced_to: 11 - symbol: Sb # 12 coordinates: [ 0.940758729999997, 0.940758729999997, 0.940758729999997 ] mass: 121.760000 reduced_to: 12 - symbol: Sb # 13 coordinates: [ 0.440758729999997, 0.940758729999997, 0.559241270000003 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.559241270000003, 0.440758729999997, 0.940758729999997 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.940758729999997, 0.559241270000003, 0.440758729999997 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 16 coordinates: [ 0.059241270000003, 0.059241270000003, 0.059241270000003 ] mass: 121.760000 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.230548950000014, 0.184039870000011, 0.567680430000013 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.567680430000013, 0.230548950000014, 0.184039870000011 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.184039870000011, 0.567680430000013, 0.230548950000014 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.315960129999989, 0.432319569999987, 0.730548950000014 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.067680430000013, 0.269451049999986, 0.815960129999989 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.815960129999989, 0.067680430000013, 0.269451049999986 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.932319569999987, 0.769451049999986, 0.684039870000011 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.432319569999987, 0.730548950000014, 0.315960129999989 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.684039870000011, 0.932319569999987, 0.769451049999986 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.730548950000014, 0.315960129999989, 0.432319569999987 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.769451049999986, 0.684039870000011, 0.932319569999987 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.269451049999986, 0.815960129999989, 0.067680430000013 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.769451049999986, 0.815960129999989, 0.432319569999987 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.432319569999987, 0.769451049999986, 0.815960129999989 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.815960129999989, 0.432319569999987, 0.769451049999986 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.684039870000011, 0.567680430000013, 0.269451049999986 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.932319569999987, 0.730548950000014, 0.184039870000011 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.184039870000011, 0.932319569999987, 0.730548950000014 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.067680430000013, 0.230548950000014, 0.315960129999989 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.567680430000013, 0.269451049999986, 0.684039870000011 ] mass: 126.904470 reduced_to: 36 - symbol: I # 37 coordinates: [ 0.315960129999989, 0.067680430000013, 0.230548950000014 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.269451049999986, 0.684039870000011, 0.567680430000013 ] mass: 126.904470 reduced_to: 38 - symbol: I # 39 coordinates: [ 0.230548950000014, 0.315960129999989, 0.067680430000013 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.730548950000014, 0.184039870000011, 0.932319569999987 ] mass: 126.904470 reduced_to: 40 - symbol: Hg # 41 coordinates: [ 0.028756730000015, 0.007481140000015, 0.250223840000016 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 42 coordinates: [ 0.250223840000016, 0.028756730000015, 0.007481140000015 ] mass: 200.590000 reduced_to: 42 - symbol: Hg # 43 coordinates: [ 0.007481140000015, 0.250223840000016, 0.028756730000015 ] mass: 200.590000 reduced_to: 43 - symbol: Hg # 44 coordinates: [ 0.492518859999985, 0.749776159999984, 0.528756730000015 ] mass: 200.590000 reduced_to: 44 - symbol: Hg # 45 coordinates: [ 0.750223840000016, 0.471243269999985, 0.992518859999985 ] mass: 200.590000 reduced_to: 45 - symbol: Hg # 46 coordinates: [ 0.992518859999985, 0.750223840000016, 0.471243269999985 ] mass: 200.590000 reduced_to: 46 - symbol: Hg # 47 coordinates: [ 0.249776159999984, 0.971243269999985, 0.507481140000015 ] mass: 200.590000 reduced_to: 47 - symbol: Hg # 48 coordinates: [ 0.749776159999984, 0.528756730000015, 0.492518859999985 ] mass: 200.590000 reduced_to: 48 - symbol: Hg # 49 coordinates: [ 0.507481140000015, 0.249776159999984, 0.971243269999985 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 50 coordinates: [ 0.528756730000015, 0.492518859999985, 0.749776159999984 ] mass: 200.590000 reduced_to: 50 - symbol: Hg # 51 coordinates: [ 0.971243269999985, 0.507481140000015, 0.249776159999984 ] mass: 200.590000 reduced_to: 51 - symbol: Hg # 52 coordinates: [ 0.471243269999985, 0.992518859999985, 0.750223840000016 ] mass: 200.590000 reduced_to: 52 - symbol: Hg # 53 coordinates: [ 0.971243269999985, 0.992518859999985, 0.749776159999984 ] mass: 200.590000 reduced_to: 53 - symbol: Hg # 54 coordinates: [ 0.749776159999984, 0.971243269999985, 0.992518859999985 ] mass: 200.590000 reduced_to: 54 - symbol: Hg # 55 coordinates: [ 0.992518859999985, 0.749776159999984, 0.971243269999985 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 56 coordinates: [ 0.507481140000015, 0.250223840000016, 0.471243269999985 ] mass: 200.590000 reduced_to: 56 - symbol: Hg # 57 coordinates: [ 0.249776159999984, 0.528756730000015, 0.007481140000015 ] mass: 200.590000 reduced_to: 57 - symbol: Hg # 58 coordinates: [ 0.007481140000015, 0.249776159999984, 0.528756730000015 ] mass: 200.590000 reduced_to: 58 - symbol: Hg # 59 coordinates: [ 0.750223840000016, 0.028756730000015, 0.492518859999985 ] mass: 200.590000 reduced_to: 59 - symbol: Hg # 60 coordinates: [ 0.250223840000016, 0.471243269999985, 0.507481140000015 ] mass: 200.590000 reduced_to: 60 - symbol: Hg # 61 coordinates: [ 0.492518859999985, 0.750223840000016, 0.028756730000015 ] mass: 200.590000 reduced_to: 61 - symbol: Hg # 62 coordinates: [ 0.471243269999985, 0.507481140000015, 0.250223840000016 ] mass: 200.590000 reduced_to: 62 - symbol: Hg # 63 coordinates: [ 0.028756730000015, 0.492518859999985, 0.750223840000016 ] mass: 200.590000 reduced_to: 63 - symbol: Hg # 64 coordinates: [ 0.528756730000015, 0.007481140000015, 0.249776159999984 ] mass: 200.590000 reduced_to: 64 - symbol: Hg # 65 coordinates: [ 0.777881769999992, 0.222118230000008, 0.722118230000008 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 66 coordinates: [ 0.722118230000008, 0.777881769999992, 0.222118230000008 ] mass: 200.590000 reduced_to: 66 - symbol: Hg # 67 coordinates: [ 0.222118230000008, 0.722118230000008, 0.777881769999992 ] mass: 200.590000 reduced_to: 67 - symbol: Hg # 68 coordinates: [ 0.277881769999992, 0.277881769999992, 0.277881769999992 ] mass: 200.590000 reduced_to: 68 - symbol: Hg # 69 coordinates: [ 0.222118230000008, 0.777881769999992, 0.277881769999992 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 70 coordinates: [ 0.277881769999992, 0.222118230000008, 0.777881769999992 ] mass: 200.590000 reduced_to: 70 - symbol: Hg # 71 coordinates: [ 0.777881769999992, 0.277881769999992, 0.222118230000008 ] mass: 200.590000 reduced_to: 71 - symbol: Hg # 72 coordinates: [ 0.722118230000008, 0.722118230000008, 0.722118230000008 ] mass: 200.590000 reduced_to: 72nac: born_effective_charge: - # 1 (Sb) - [ -0.469061060000000, -0.473235100000000, -0.385020430000000 ] - [ -0.385020430000000, -0.469061059999999, 0.473235100000000 ] - [ -0.473235100000000, 0.385020430000000, -0.469061059999999 ] - # 2 (Sb) - [ -0.469061060000000, -0.473235100000000, 0.385020430000000 ] - [ -0.385020430000000, -0.469061059999999, -0.473235100000000 ] - [ 0.473235100000000, -0.385020430000000, -0.469061059999999 ] - # 3 (Sb) - [ -0.469061060000000, 0.473235100000000, -0.385020430000000 ] - [ 0.385020430000000, -0.469061059999999, -0.473235100000000 ] - [ -0.473235100000000, -0.385020430000000, -0.469061059999999 ] - # 4 (Sb) - [ -0.469061060000000, 0.473235100000000, 0.385020430000000 ] - [ 0.385020430000000, -0.469061059999999, 0.473235100000000 ] - [ 0.473235100000000, 0.385020430000000, -0.469061059999999 ] - # 5 (Sb) - [ -0.469061060000000, -0.473235100000000, -0.385020430000000 ] - [ -0.385020430000000, -0.469061059999999, 0.473235100000000 ] - [ -0.473235100000000, 0.385020430000000, -0.469061059999999 ] - # 6 (Sb) - [ -0.469061060000000, -0.473235100000000, 0.385020430000000 ] - [ -0.385020430000000, -0.469061059999999, -0.473235100000000 ] - [ 0.473235100000000, -0.385020430000000, -0.469061059999999 ] - # 7 (Sb) - [ -0.469061060000000, 0.473235100000000, -0.385020430000000 ] - [ 0.385020430000000, -0.469061059999999, -0.473235100000000 ] - [ -0.473235100000000, -0.385020430000000, -0.469061059999999 ] - # 8 (Sb) - [ -0.469061060000000, 0.473235100000000, 0.385020430000000 ] - [ 0.385020430000000, -0.469061059999999, 0.473235100000000 ] - [ 0.473235100000000, 0.385020430000000, -0.469061059999999 ] - # 9 (Sb) - [ -1.058368540000000, 0.962883180000000, -0.675030960000000 ] - [ 0.675030960000000, -1.058368540000000, -0.962883180000000 ] - [ -0.962883180000000, -0.675030960000000, -1.058368540000000 ] - # 10 (Sb) - [ -1.058368540000000, -0.962883180000000, -0.675030960000000 ] - [ -0.675030960000000, -1.058368540000000, 0.962883180000000 ] - [ -0.962883180000000, 0.675030960000000, -1.058368540000000 ] - # 11 (Sb) - [ -1.058368540000000, -0.962883180000000, 0.675030960000000 ] - [ -0.675030960000000, -1.058368540000000, -0.962883180000000 ] - [ 0.962883180000000, -0.675030960000000, -1.058368540000000 ] - # 12 (Sb) - [ -1.058368540000000, 0.962883180000000, 0.675030960000000 ] - [ 0.675030960000000, -1.058368540000000, 0.962883180000000 ] - [ 0.962883180000000, 0.675030960000000, -1.058368540000000 ] - # 13 (Sb) - [ -1.058368540000000, 0.962883180000000, -0.675030960000000 ] - [ 0.675030960000000, -1.058368540000000, -0.962883180000000 ] - [ -0.962883180000000, -0.675030960000000, -1.058368540000000 ] - # 14 (Sb) - [ -1.058368540000000, -0.962883180000000, -0.675030960000000 ] - [ -0.675030960000000, -1.058368540000000, 0.962883180000000 ] - [ -0.962883180000000, 0.675030960000000, -1.058368540000000 ] - # 15 (Sb) - [ -1.058368540000000, -0.962883180000000, 0.675030960000000 ] - [ -0.675030960000000, -1.058368540000000, -0.962883180000000 ] - [ 0.962883180000000, -0.675030960000000, -1.058368540000000 ] - # 16 (Sb) - [ -1.058368540000000, 0.962883180000000, 0.675030960000000 ] - [ 0.675030960000000, -1.058368540000000, 0.962883180000000 ] - [ 0.962883180000000, 0.675030960000000, -1.058368540000000 ] - # 17 (I) - [ -2.205913500000001, 0.543825720000000, -0.160941890000000 ] - [ 0.461623640000000, -2.599448819999999, -0.835534640000000 ] - [ 0.036005690000000, -0.651019260000000, -2.461176530000001 ] - # 18 (I) - [ -2.461176530000001, 0.036005690000000, -0.651019260000000 ] - [ -0.160941890000000, -2.205913500000000, 0.543825720000000 ] - [ -0.835534640000000, 0.461623640000000, -2.599448819999999 ] - # 19 (I) - [ -2.599448820000000, -0.835534640000000, 0.461623640000000 ] - [ -0.651019260000000, -2.461176530000001, 0.036005690000000 ] - [ 0.543825720000000, -0.160941890000000, -2.205913500000000 ] - # 20 (I) - [ -2.599448820000000, -0.835534640000000, -0.461623640000000 ] - [ -0.651019260000000, -2.461176530000001, -0.036005690000000 ] - [ -0.543825720000000, 0.160941890000000, -2.205913500000000 ] - # 21 (I) - [ -2.461176530000001, -0.036005690000000, 0.651019260000000 ] - [ 0.160941890000000, -2.205913500000000, 0.543825720000000 ] - [ 0.835534640000000, 0.461623640000000, -2.599448819999999 ] - # 22 (I) - [ -2.599448820000000, 0.835534640000000, 0.461623640000000 ] - [ 0.651019260000000, -2.461176530000001, -0.036005690000000 ] - [ 0.543825720000000, 0.160941890000000, -2.205913500000000 ] - # 23 (I) - [ -2.461176530000001, 0.036005690000000, 0.651019260000000 ] - [ -0.160941890000000, -2.205913500000000, -0.543825720000000 ] - [ 0.835534640000000, -0.461623640000000, -2.599448819999999 ] - # 24 (I) - [ -2.461176530000001, -0.036005690000000, -0.651019260000000 ] - [ 0.160941890000000, -2.205913500000000, -0.543825720000000 ] - [ -0.835534640000000, -0.461623640000000, -2.599448819999999 ] - # 25 (I) - [ -2.599448820000000, 0.835534640000000, -0.461623640000000 ] - [ 0.651019260000000, -2.461176530000001, 0.036005690000000 ] - [ -0.543825720000000, -0.160941890000000, -2.205913500000000 ] - # 26 (I) - [ -2.205913500000001, -0.543825720000000, 0.160941890000000 ] - [ -0.461623640000000, -2.599448819999999, -0.835534640000000 ] - [ -0.036005690000000, -0.651019260000000, -2.461176530000001 ] - # 27 (I) - [ -2.205913500000001, -0.543825720000000, -0.160941890000000 ] - [ -0.461623640000000, -2.599448819999999, 0.835534640000000 ] - [ 0.036005690000000, 0.651019260000000, -2.461176530000001 ] - # 28 (I) - [ -2.205913500000001, 0.543825720000000, 0.160941890000000 ] - [ 0.461623640000000, -2.599448819999999, 0.835534640000000 ] - [ -0.036005690000000, 0.651019260000000, -2.461176530000001 ] - # 29 (I) - [ -2.205913500000001, 0.543825720000000, -0.160941890000000 ] - [ 0.461623640000000, -2.599448819999999, -0.835534640000000 ] - [ 0.036005690000000, -0.651019260000000, -2.461176530000001 ] - # 30 (I) - [ -2.461176530000001, 0.036005690000000, -0.651019260000000 ] - [ -0.160941890000000, -2.205913500000000, 0.543825720000000 ] - [ -0.835534640000000, 0.461623640000000, -2.599448819999999 ] - # 31 (I) - [ -2.599448820000000, -0.835534640000000, 0.461623640000000 ] - [ -0.651019260000000, -2.461176530000001, 0.036005690000000 ] - [ 0.543825720000000, -0.160941890000000, -2.205913500000000 ] - # 32 (I) - [ -2.599448820000000, -0.835534640000000, -0.461623640000000 ] - [ -0.651019260000000, -2.461176530000001, -0.036005690000000 ] - [ -0.543825720000000, 0.160941890000000, -2.205913500000000 ] - # 33 (I) - [ -2.461176530000001, -0.036005690000000, 0.651019260000000 ] - [ 0.160941890000000, -2.205913500000000, 0.543825720000000 ] - [ 0.835534640000000, 0.461623640000000, -2.599448819999999 ] - # 34 (I) - [ -2.599448820000000, 0.835534640000000, 0.461623640000000 ] - [ 0.651019260000000, -2.461176530000001, -0.036005690000000 ] - [ 0.543825720000000, 0.160941890000000, -2.205913500000000 ] - # 35 (I) - [ -2.461176530000001, 0.036005690000000, 0.651019260000000 ] - [ -0.160941890000000, -2.205913500000000, -0.543825720000000 ] - [ 0.835534640000000, -0.461623640000000, -2.599448819999999 ] - # 36 (I) - [ -2.461176530000001, -0.036005690000000, -0.651019260000000 ] - [ 0.160941890000000, -2.205913500000000, -0.543825720000000 ] - [ -0.835534640000000, -0.461623640000000, -2.599448819999999 ] - # 37 (I) - [ -2.599448820000000, 0.835534640000000, -0.461623640000000 ] - [ 0.651019260000000, -2.461176530000001, 0.036005690000000 ] - [ -0.543825720000000, -0.160941890000000, -2.205913500000000 ] - # 38 (I) - [ -2.205913500000001, -0.543825720000000, 0.160941890000000 ] - [ -0.461623640000000, -2.599448819999999, -0.835534640000000 ] - [ -0.036005690000000, -0.651019260000000, -2.461176530000001 ] - # 39 (I) - [ -2.205913500000001, -0.543825720000000, -0.160941890000000 ] - [ -0.461623640000000, -2.599448819999999, 0.835534640000000 ] - [ 0.036005690000000, 0.651019260000000, -2.461176530000001 ] - # 40 (I) - [ -2.205913500000001, 0.543825720000000, 0.160941890000000 ] - [ 0.461623640000000, -2.599448819999999, 0.835534640000000 ] - [ -0.036005690000000, 0.651019260000000, -2.461176530000001 ] - # 41 (Hg) - [ 1.639419920000001, -0.828990770000000, 0.097299860000000 ] - [ -1.038433650000001, 1.816859840000000, -1.275861070000000 ] - [ -0.059634200000000, -0.461697350000000, 2.862945300000000 ] - # 42 (Hg) - [ 2.862945300000000, -0.059634200000000, -0.461697350000000 ] - [ 0.097299860000000, 1.639419920000001, -0.828990770000000 ] - [ -1.275861070000000, -1.038433650000001, 1.816859840000000 ] - # 43 (Hg) - [ 1.816859840000000, -1.275861070000000, -1.038433650000001 ] - [ -0.461697350000000, 2.862945300000000, -0.059634200000000 ] - [ -0.828990770000000, 0.097299860000000, 1.639419920000001 ] - # 44 (Hg) - [ 1.816859840000000, -1.275861070000000, 1.038433650000001 ] - [ -0.461697350000000, 2.862945300000000, 0.059634200000000 ] - [ 0.828990770000000, -0.097299860000000, 1.639419920000001 ] - # 45 (Hg) - [ 2.862945300000000, 0.059634200000000, 0.461697350000000 ] - [ -0.097299860000000, 1.639419920000001, -0.828990770000000 ] - [ 1.275861070000000, -1.038433650000001, 1.816859840000000 ] - # 46 (Hg) - [ 1.816859840000000, 1.275861070000000, -1.038433650000001 ] - [ 0.461697350000000, 2.862945300000000, 0.059634200000000 ] - [ -0.828990770000000, -0.097299860000000, 1.639419920000001 ] - # 47 (Hg) - [ 2.862945300000000, -0.059634200000000, 0.461697350000000 ] - [ 0.097299860000000, 1.639419920000001, 0.828990770000000 ] - [ 1.275861070000000, 1.038433650000001, 1.816859840000000 ] - # 48 (Hg) - [ 2.862945300000000, 0.059634200000000, -0.461697350000000 ] - [ -0.097299860000000, 1.639419920000001, 0.828990770000000 ] - [ -1.275861070000000, 1.038433650000001, 1.816859840000000 ] - # 49 (Hg) - [ 1.816859840000000, 1.275861070000000, 1.038433650000001 ] - [ 0.461697350000000, 2.862945300000000, -0.059634200000000 ] - [ 0.828990770000000, 0.097299860000000, 1.639419920000001 ] - # 50 (Hg) - [ 1.639419920000001, 0.828990770000000, -0.097299860000000 ] - [ 1.038433650000001, 1.816859840000000, -1.275861070000000 ] - [ 0.059634200000000, -0.461697350000000, 2.862945300000000 ] - # 51 (Hg) - [ 1.639419920000001, 0.828990770000000, 0.097299860000000 ] - [ 1.038433650000001, 1.816859840000000, 1.275861070000000 ] - [ -0.059634200000000, 0.461697350000000, 2.862945300000000 ] - # 52 (Hg) - [ 1.639419920000001, -0.828990770000000, -0.097299860000000 ] - [ -1.038433650000001, 1.816859840000000, 1.275861070000000 ] - [ 0.059634200000000, 0.461697350000000, 2.862945300000000 ] - # 53 (Hg) - [ 1.639419920000001, -0.828990770000000, 0.097299860000000 ] - [ -1.038433650000001, 1.816859840000000, -1.275861070000000 ] - [ -0.059634200000000, -0.461697350000000, 2.862945300000000 ] - # 54 (Hg) - [ 2.862945300000000, -0.059634200000000, -0.461697350000000 ] - [ 0.097299860000000, 1.639419920000001, -0.828990770000000 ] - [ -1.275861070000000, -1.038433650000001, 1.816859840000000 ] - # 55 (Hg) - [ 1.816859840000000, -1.275861070000000, -1.038433650000001 ] - [ -0.461697350000000, 2.862945300000000, -0.059634200000000 ] - [ -0.828990770000000, 0.097299860000000, 1.639419920000001 ] - # 56 (Hg) - [ 1.816859840000000, -1.275861070000000, 1.038433650000001 ] - [ -0.461697350000000, 2.862945300000000, 0.059634200000000 ] - [ 0.828990770000000, -0.097299860000000, 1.639419920000001 ] - # 57 (Hg) - [ 2.862945300000000, 0.059634200000000, 0.461697350000000 ] - [ -0.097299860000000, 1.639419920000001, -0.828990770000000 ] - [ 1.275861070000000, -1.038433650000001, 1.816859840000000 ] - # 58 (Hg) - [ 1.816859840000000, 1.275861070000000, -1.038433650000001 ] - [ 0.461697350000000, 2.862945300000000, 0.059634200000000 ] - [ -0.828990770000000, -0.097299860000000, 1.639419920000001 ] - # 59 (Hg) - [ 2.862945300000000, -0.059634200000000, 0.461697350000000 ] - [ 0.097299860000000, 1.639419920000001, 0.828990770000000 ] - [ 1.275861070000000, 1.038433650000001, 1.816859840000000 ] - # 60 (Hg) - [ 2.862945300000000, 0.059634200000000, -0.461697350000000 ] - [ -0.097299860000000, 1.639419920000001, 0.828990770000000 ] - [ -1.275861070000000, 1.038433650000001, 1.816859840000000 ] - # 61 (Hg) - [ 1.816859840000000, 1.275861070000000, 1.038433650000001 ] - [ 0.461697350000000, 2.862945300000000, -0.059634200000000 ] - [ 0.828990770000000, 0.097299860000000, 1.639419920000001 ] - # 62 (Hg) - [ 1.639419920000001, 0.828990770000000, -0.097299860000000 ] - [ 1.038433650000001, 1.816859840000000, -1.275861070000000 ] - [ 0.059634200000000, -0.461697350000000, 2.862945300000000 ] - # 63 (Hg) - [ 1.639419920000001, 0.828990770000000, 0.097299860000000 ] - [ 1.038433650000001, 1.816859840000000, 1.275861070000000 ] - [ -0.059634200000000, 0.461697350000000, 2.862945300000000 ] - # 64 (Hg) - [ 1.639419920000001, -0.828990770000000, -0.097299860000000 ] - [ -1.038433650000001, 1.816859840000000, 1.275861070000000 ] - [ 0.059634200000000, 0.461697350000000, 2.862945300000000 ] - # 65 (Hg) - [ 2.474743390000000, 0.242817850000000, -0.143723160000000 ] - [ -0.143723160000000, 2.474743390000000, -0.242817850000000 ] - [ 0.242817850000000, 0.143723160000000, 2.474743390000000 ] - # 66 (Hg) - [ 2.474743390000000, 0.242817850000000, 0.143723160000000 ] - [ -0.143723160000000, 2.474743390000000, 0.242817850000000 ] - [ -0.242817850000000, -0.143723160000000, 2.474743390000000 ] - # 67 (Hg) - [ 2.474743390000000, -0.242817850000000, -0.143723160000000 ] - [ 0.143723160000000, 2.474743390000000, 0.242817850000000 ] - [ 0.242817850000000, -0.143723160000000, 2.474743390000000 ] - # 68 (Hg) - [ 2.474743390000000, -0.242817850000000, 0.143723160000000 ] - [ 0.143723160000000, 2.474743390000000, -0.242817850000000 ] - [ -0.242817850000000, 0.143723160000000, 2.474743390000000 ] - # 69 (Hg) - [ 2.474743390000000, 0.242817850000000, -0.143723160000000 ] - [ -0.143723160000000, 2.474743390000000, -0.242817850000000 ] - [ 0.242817850000000, 0.143723160000000, 2.474743390000000 ] - # 70 (Hg) - [ 2.474743390000000, 0.242817850000000, 0.143723160000000 ] - [ -0.143723160000000, 2.474743390000000, 0.242817850000000 ] - [ -0.242817850000000, -0.143723160000000, 2.474743390000000 ] - # 71 (Hg) - [ 2.474743390000000, -0.242817850000000, -0.143723160000000 ] - [ 0.143723160000000, 2.474743390000000, 0.242817850000000 ] - [ 0.242817850000000, -0.143723160000000, 2.474743390000000 ] - # 72 (Hg) - [ 2.474743390000000, -0.242817850000000, 0.143723160000000 ] - [ 0.143723160000000, 2.474743390000000, -0.242817850000000 ] - [ -0.242817850000000, 0.143723160000000, 2.474743390000000 ] dielectric_constant: - [ 15.770065320000009, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 15.770065320000009, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 15.770065320000009 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0037220366982563, -0.0150765242818416, -0.0256679733986903 ] - [ -0.0105973385782845, 0.0001689196352797, -0.0280654214508534 ] - [ -0.0030872896919993, 0.0182515375474447, -0.0236082616791642 ] - [ 0.0021653346430325, -0.0220428023391798, 0.0202342825649820 ] - [ 0.0276542515283112, -0.0001981379167804, 0.0116276873786162 ] - [ -0.0234153688261831, 0.0154175164693546, -0.0106780470429284 ] - [ 0.0115628187322849, -0.0271727530062432, -0.0052860871186562 ] - [ -0.0264728818170607, -0.0046860504228385, 0.0133126804113429 ] - [ -0.0223967135118608, 0.0110084561055056, -0.0166493578867411 ] - [ 0.0195193861741027, 0.0093103065943003, -0.0207921079861177 ] - [ 0.0108729718445428, -0.0212583920561873, 0.0181620277076435 ] - [ -0.0193429038416131, -0.0095017287086421, -0.0208702952188386 ] - [ 0.0096774846815262, 0.0166007443267047, -0.0230382633468369 ] - [ 0.0214685076626376, 0.0003861728802785, 0.0209512302561403 ] - [ -0.0258962776911498, -0.0045309695185238, -0.0144517513459464 ] - [ -0.0006585006984664, -0.0134543339618326, 0.0268057321197090 ] - [ 0.0028306462443866, -0.0232788988694691, -0.0187104331661288 ] - [ -0.0133867751516697, 0.0032062959651672, 0.0266554669293635 ] - [ 0.0148557246451549, 0.0154333280989480, 0.0210028528790152 ] - [ -0.0088003134892985, 0.0241211477865547, 0.0155153057317366 ] - [ -0.0151080335633829, -0.0257854542388424, -0.0026187156287499 ] - [ 0.0286205163352470, 0.0015908909863439, 0.0088507124331000 ] - [ 0.0150891807961178, 0.0116608946397872, 0.0231590189581047 ] - [ 0.0177424438425541, -0.0014381257849663, -0.0241482397023143 ] - [ -0.0235832187037450, 0.0178613184758930, -0.0049804716517668 ] - [ 0.0105070957705648, -0.0261352532721751, 0.0103222805071089 ] - [ -0.0119832512126872, -0.0042745858164539, -0.0271685407497606 ] - [ 0.0088622689788920, 0.0149990870090121, 0.0244230951650657 ] - [ 0.0241643781813174, -0.0171700426144992, -0.0046122081183044 ] - [ 0.0229472217091491, 0.0070645165823227, 0.0179865956003142 ] - [ 0.0223720573934357, 0.0024527471351763, 0.0198362062773027 ] - [ -0.0164671724773843, -0.0173809696460908, -0.0180757883579596 ] - [ 0.0209141180888529, 0.0215028123108189, -0.0004782544210042 ] - [ 0.0260881289062166, 0.0062824361022326, 0.0134141912463627 ] - [ -0.0194265827924956, 0.0023568201826583, 0.0227388055894088 ] - [ -0.0177721168650068, 0.0187832393593808, 0.0152099237770854 ] - [ 0.0025850630125275, 0.0131145357323372, 0.0268575203946029 ] - [ 0.0173730591923144, 0.0223066265208705, 0.0100295178128729 ] - [ 0.0282968780500201, 0.0021489379888397, -0.0097297871581248 ] - [ 0.0277688357760410, -0.0071927152592840, 0.0087838833577257 ] - [ 0.0004625984559603, -0.0292189271572365, 0.0067853001738057 ] - [ -0.0239549528441358, 0.0047899660864432, 0.0174131117014150 ] - [ -0.0243327607907421, -0.0165546619921784, 0.0058189276181482 ] - [ -0.0179560841089121, -0.0050619687098141, -0.0234937335528974 ] - [ -0.0205317772143063, -0.0218728325254227, -0.0001591280519078 ] - [ 0.0058201613650274, 0.0294126053380444, -0.0010121111171635 ] - [ -0.0163119424134578, -0.0031465553209139, 0.0249803867926913 ] - [ 0.0067129287237863, 0.0151720883427398, 0.0249948859423176 ] - [ -0.0278385084231616, -0.0111617818996455, 0.0006573230547499 ] - [ -0.0203677839903201, 0.0176565722072427, 0.0131680990736736 ] - [ -0.0238469412160260, 0.0037850849847087, 0.0178043962632248 ] - [ 0.0155096447423369, -0.0162992809954876, 0.0198440005794355 ] - [ 0.0288155207576139, -0.0068088485109516, -0.0048275610221346 ] - [ -0.0197221034739609, -0.0045024845727137, 0.0221532450723332 ] - [ 0.0201581545668373, 0.0204453446768854, -0.0086969354086856 ] - [ -0.0229688485877426, -0.0037783961425382, -0.0189250024344360 ] - [ 0.0160124050985025, 0.0200217509520695, -0.0155798707239422 ] - [ -0.0165173047491278, -0.0250069871896648, 0.0013524923365343 ] - [ 0.0117795892749232, 0.0211627024141000, -0.0177025789942133 ] - [ 0.0258383463503772, -0.0136304604131185, -0.0068257165780863 ] - [ 0.0099214812899021, -0.0085285941791472, -0.0269968014835376 ] - [ -0.0110499863899643, 0.0144638165987462, 0.0238473438810161 ] - [ 0.0024443963588489, 0.0284900154647260, -0.0090743564653655 ] - [ 0.0217528499448598, -0.0199481179638867, 0.0053745798882583 ] - [ 0.0199671153903168, 0.0048047561878484, -0.0218684389238260 ] - [ -0.0061907303517089, 0.0281058279789500, -0.0084697869707628 ] - [ 0.0198935187734782, 0.0149404774771390, 0.0167639507146845 ] - [ -0.0254268428600256, 0.0070003149920904, -0.0142993444669006 ] - [ -0.0203195297896689, -0.0141746728662203, -0.0169173094273999 ] - [ -0.0237815215786575, -0.0122586488423528, 0.0135707317401726 ] - [ 0.0132669645233896, -0.0268948494073656, 0.0008091524517967 ] - [ 0.0039265540205015, 0.0297399732169302, -0.0003408321879725 ] - # 2 - [ -0.0158465645593953, -0.0097958822751930, 0.0235144015895680 ] - [ 0.0245451631965307, 0.0172336382137416, -0.0007325828100238 ] - [ 0.0145395010887706, -0.0232762461515834, 0.0121169003123959 ] - [ 0.0231571774237565, -0.0159145157335157, 0.0105106290359969 ] - [ -0.0217671163057051, 0.0043182433132130, -0.0201877542689076 ] - [ 0.0003743500698621, 0.0272639724024696, 0.0125114216163700 ] - [ -0.0104919674111079, -0.0139760771499084, 0.0243841728861993 ] - [ 0.0289249931085040, 0.0044672097055971, 0.0065870183785394 ] - [ 0.0101673602542201, -0.0208753748396230, -0.0189958814158791 ] - [ 0.0290552537495301, -0.0070976243168525, -0.0023272212200903 ] - [ 0.0223239545219239, 0.0144494033920528, -0.0138872530083097 ] - [ -0.0196751358536211, 0.0224708553903327, -0.0028195189604452 ] - [ 0.0197816811356262, 0.0223037282826766, -0.0033509395907624 ] - [ 0.0260942177098633, -0.0049673596624364, 0.0139433546929804 ] - [ 0.0260518762284875, 0.0130360490927059, -0.0071666707073877 ] - [ -0.0145177497780597, -0.0091298200466195, 0.0246146567576717 ] - [ 0.0122216118504286, 0.0273761408311120, -0.0010858715267408 ] - [ -0.0102657365705485, -0.0251448378744386, 0.0127417338275566 ] - [ 0.0061051758705496, 0.0271810513601504, -0.0111318136234185 ] - [ 0.0249236877584334, -0.0166810872714438, 0.0007423718492744 ] - [ 0.0105290650701372, 0.0280303360172012, -0.0018544679861372 ] - [ -0.0083457265697337, 0.0277596162712040, -0.0077299775225252 ] - [ -0.0045908311100623, -0.0002300187171487, -0.0296457646403098 ] - [ 0.0050090524601855, 0.0295313327892046, -0.0016762389878409 ] - [ -0.0263499262047372, 0.0080754257948359, 0.0118519571057697 ] - [ 0.0153006921296838, -0.0251157529495962, 0.0059234934057092 ] - [ 0.0042892372881047, 0.0252568597260254, 0.0156106848109303 ] - [ 0.0158984264908159, 0.0254204279141069, 0.0010207251245157 ] - [ 0.0211744169240426, -0.0181660346240093, 0.0110290187218136 ] - [ 0.0228339915903026, 0.0068701369869350, -0.0182046709894669 ] - [ 0.0277425314264284, 0.0114127518596908, -0.0003178758291501 ] - [ -0.0238076064745726, 0.0161463596358178, -0.0085142788574677 ] - [ -0.0044633979431353, 0.0250863944327513, -0.0158351158241940 ] - [ -0.0121255920041317, -0.0066510598273531, -0.0266220476620847 ] - [ 0.0132861605686984, -0.0007975173827140, 0.0268857193202457 ] - [ -0.0162315539809056, -0.0219587660461512, -0.0124237373239836 ] - [ -0.0117799569507504, -0.0271927648920611, -0.0046675637931961 ] - [ 0.0085001206166030, -0.0205838427790335, 0.0201010787260592 ] - [ 0.0282313539076084, 0.0043788762140791, 0.0091551133059693 ] - [ 0.0296836762134933, 0.0032597843793015, 0.0028728334885537 ] - [ 0.0004778591331896, 0.0184025779388524, -0.0236879035765787 ] - [ 0.0040432918612478, 0.0015139632362896, 0.0296877029465725 ] - [ 0.0043558524514017, 0.0016194909915043, 0.0296378777639367 ] - [ -0.0288087663870879, -0.0056074511360522, -0.0062138129205008 ] - [ -0.0160292096984425, 0.0127180202715292, -0.0219389242401793 ] - [ -0.0090118169349811, 0.0097220670814366, -0.0269122382420050 ] - [ -0.0241590185491435, 0.0176894493217811, 0.0018507310540106 ] - [ -0.0018027793793572, -0.0079783802426524, 0.0288633926490463 ] - [ 0.0042207414860207, 0.0019030047000594, 0.0296405788475822 ] - [ 0.0086378532063712, 0.0003596275194310, -0.0287273068705100 ] - [ 0.0094799776132247, 0.0279149824770602, 0.0055573174966146 ] - [ 0.0190552071945248, -0.0018573093826075, -0.0230965252934507 ] - [ -0.0068678574136385, 0.0098210082262320, -0.0275023695700246 ] - [ -0.0128037134406570, 0.0259753390275723, 0.0078324124337408 ] - [ -0.0206618068785138, -0.0146649674705039, -0.0160632644753196 ] - [ -0.0070168824029659, 0.0276504552561476, -0.0092852401945630 ] - [ 0.0161912528973771, -0.0241188520452355, 0.0074916156891034 ] - [ -0.0128079709406589, -0.0110031202116461, 0.0247969196875600 ] - [ 0.0219566059100978, 0.0172096934265300, -0.0110333090717838 ] - [ 0.0019304951742259, -0.0281592819605418, -0.0101650394907739 ] - [ -0.0052325851470290, -0.0290540981621054, -0.0053366124710187 ] - [ 0.0248170207009415, -0.0168547858830821, -0.0001779785506641 ] - [ -0.0027274218987864, 0.0145926531705880, -0.0260694388744551 ] - [ 0.0172614079955735, -0.0111175279328844, 0.0218733711775731 ] - [ -0.0221947672074666, 0.0038166070369289, 0.0198198339885084 ] - [ -0.0081386949268488, -0.0118036893870587, -0.0263521263229653 ] - [ 0.0295331238075773, -0.0011666831530127, 0.0051413469623036 ] - [ -0.0031571681528505, -0.0110892187077714, -0.0276958754637913 ] - [ -0.0227871839660125, 0.0098889348477982, -0.0168212132283942 ] - [ -0.0086965056183442, -0.0112596827143698, 0.0264119354686821 ] - [ -0.0076607222222714, -0.0279260663504520, 0.0078388872439491 ] - [ 0.0092468627942010, 0.0284212312525918, 0.0025940590879783 ] - # 3 - [ -0.0128394886899446, 0.0006145868319353, 0.0271066378071275 ] - [ 0.0114633067579797, -0.0247323079959156, -0.0125261941294084 ] - [ -0.0254796393587120, 0.0085495337834039, 0.0133301706754419 ] - [ -0.0180545044284413, 0.0207946701651096, 0.0119002757349439 ] - [ 0.0081001851741201, 0.0043315003883148, -0.0285591509770685 ] - [ -0.0242379345508740, 0.0166626950178170, 0.0059056856884502 ] - [ -0.0273012645149992, -0.0067223261929246, -0.0104618968852672 ] - [ -0.0101661098660129, -0.0036765513728382, 0.0279845167940244 ] - [ 0.0173006883883673, -0.0213813594575265, 0.0119801356017641 ] - [ 0.0199250143561594, -0.0031187943443515, 0.0222096133407244 ] - [ 0.0116350341714637, 0.0088035466373047, 0.0262130415334366 ] - [ 0.0116937476925810, -0.0257706214432840, -0.0099564720322615 ] - [ -0.0005742366689589, 0.0198727625744295, 0.0224664986125649 ] - 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