# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/fb638d8e-164e-4f77-bbf7-2a0f046bb49e/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 K3Ta3(BO6)2 / P-62m (189) / materials id 9870](https://mdr.nims.go.jp/datasets/17961a09-e2d8-47f5-b50e-b104afdcdd85) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P-62m" number: 189 Hall_symbol: "P -6 -2"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 8.823490342387375, 0.000000000000000, 0.000000000000000 ] # a - [ -4.411745171193687, 7.641366786554121, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.910854270000000 ] # c points: - symbol: B # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 10.811000 - symbol: B # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 10.811000 - symbol: O # 3 coordinates: [ 0.502368055070776, 0.188409612876788, 0.000000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.188409612876788, 0.502368055070776, 0.000000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.313958442193987, 0.811590387123212, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.497631944929224, 0.686041557806013, 0.000000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.686041557806013, 0.497631944929224, 0.000000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.811590387123212, 0.313958442193987, 0.000000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.264177777575035, 0.500000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.735822222424965, 0.735822222424965, 0.500000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.264177777575035, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.821254898561308, 0.000000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.178745101438692, 0.178745101438692, 0.000000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.821254898561308, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: K # 15 coordinates: [ 0.000000000000000, 0.596322298011569, 0.500000000000000 ] mass: 39.098300 - symbol: K # 16 coordinates: [ 0.403677701988431, 0.403677701988431, 0.500000000000000 ] mass: 39.098300 - symbol: K # 17 coordinates: [ 0.596322298011569, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: Ta # 18 coordinates: [ 0.000000000000000, 0.246632427998645, 0.000000000000000 ] mass: 180.947880 - symbol: Ta # 19 coordinates: [ 0.753367572001356, 0.753367572001356, 0.000000000000000 ] mass: 180.947880 - symbol: Ta # 20 coordinates: [ 0.246632427998645, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reciprocal_lattice: # without 2pi - [ 0.113333835160002, 0.065433320237920, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.130866640475840, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.255698609807826 ] # c*unit_cell: lattice: - [ 8.823490342387375, 0.000000000000000, 0.000000000000000 ] # a - [ -4.411745171193687, 7.641366786554121, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.910854270000000 ] # c points: - symbol: B # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 10.811000 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.502368055070776, 0.188409612876788, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.188409612876788, 0.502368055070776, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.313958442193987, 0.811590387123212, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.497631944929224, 0.686041557806013, 0.000000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.686041557806013, 0.497631944929224, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.811590387123212, 0.313958442193987, 0.000000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.264177777575035, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.735822222424965, 0.735822222424965, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.264177777575035, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.821254898561308, 0.000000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.178745101438692, 0.178745101438692, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.821254898561308, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: K # 15 coordinates: [ 0.000000000000000, 0.596322298011569, 0.500000000000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 16 coordinates: [ 0.403677701988431, 0.403677701988431, 0.500000000000000 ] mass: 39.098300 reduced_to: 16 - symbol: K # 17 coordinates: [ 0.596322298011569, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: Ta # 18 coordinates: [ 0.000000000000000, 0.246632427998645, 0.000000000000000 ] mass: 180.947880 reduced_to: 18 - symbol: Ta # 19 coordinates: [ 0.753367572001356, 0.753367572001356, 0.000000000000000 ] mass: 180.947880 reduced_to: 19 - symbol: Ta # 20 coordinates: [ 0.246632427998645, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 20supercell: lattice: - [ 8.823490342387375, 0.000000000000000, 0.000000000000000 ] # a - [ -4.411745171193687, 7.641366786554121, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.732562810000001 ] # c points: - symbol: B # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.333333333333333, 0.666666666666667, 0.333333333333333 ] mass: 10.811000 reduced_to: 1 - symbol: B # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 10.811000 reduced_to: 1 - symbol: B # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 10.811000 reduced_to: 4 - symbol: B # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 10.811000 reduced_to: 4 - symbol: O # 7 coordinates: [ 0.502368055070776, 0.188409612876788, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.502368055070776, 0.188409612876788, 0.333333333333333 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.502368055070776, 0.188409612876788, 0.666666666666667 ] mass: 15.999400 reduced_to: 7 - symbol: O # 10 coordinates: [ 0.188409612876788, 0.502368055070776, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.188409612876788, 0.502368055070776, 0.333333333333333 ] mass: 15.999400 reduced_to: 10 - symbol: O # 12 coordinates: [ 0.188409612876788, 0.502368055070776, 0.666666666666667 ] mass: 15.999400 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.313958442193987, 0.811590387123212, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.313958442193987, 0.811590387123212, 0.333333333333333 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.313958442193987, 0.811590387123212, 0.666666666666667 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.497631944929224, 0.686041557806013, 0.000000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.497631944929224, 0.686041557806013, 0.333333333333333 ] mass: 15.999400 reduced_to: 16 - symbol: O # 18 coordinates: [ 0.497631944929224, 0.686041557806013, 0.666666666666667 ] mass: 15.999400 reduced_to: 16 - symbol: O # 19 coordinates: [ 0.686041557806013, 0.497631944929224, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.686041557806013, 0.497631944929224, 0.333333333333333 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.686041557806013, 0.497631944929224, 0.666666666666667 ] mass: 15.999400 reduced_to: 19 - symbol: O # 22 coordinates: [ 0.811590387123212, 0.313958442193987, 0.000000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.811590387123212, 0.313958442193987, 0.333333333333333 ] mass: 15.999400 reduced_to: 22 - symbol: O # 24 coordinates: [ 0.811590387123212, 0.313958442193987, 0.666666666666667 ] mass: 15.999400 reduced_to: 22 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.264177777575035, 0.166666666666667 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.000000000000000, 0.264177777575035, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.264177777575035, 0.833333333333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.735822222424965, 0.735822222424965, 0.166666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.735822222424965, 0.735822222424965, 0.500000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 30 coordinates: [ 0.735822222424965, 0.735822222424965, 0.833333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 31 coordinates: [ 0.264177777575035, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.264177777575035, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.264177777575035, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 31 - symbol: O # 34 coordinates: [ 0.000000000000000, 0.821254898561308, 0.000000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.821254898561308, 0.333333333333333 ] mass: 15.999400 reduced_to: 34 - symbol: O # 36 coordinates: [ 0.000000000000000, 0.821254898561308, 0.666666666666667 ] mass: 15.999400 reduced_to: 34 - symbol: O # 37 coordinates: [ 0.178745101438692, 0.178745101438692, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.178745101438692, 0.178745101438692, 0.333333333333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.178745101438692, 0.178745101438692, 0.666666666666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.821254898561308, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.821254898561308, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 40 - symbol: O # 42 coordinates: [ 0.821254898561308, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 40 - symbol: K # 43 coordinates: [ 0.000000000000000, 0.596322298011569, 0.166666666666667 ] mass: 39.098300 reduced_to: 43 - symbol: K # 44 coordinates: [ 0.000000000000000, 0.596322298011569, 0.500000000000000 ] mass: 39.098300 reduced_to: 43 - symbol: K # 45 coordinates: [ 0.000000000000000, 0.596322298011569, 0.833333333333333 ] mass: 39.098300 reduced_to: 43 - symbol: K # 46 coordinates: [ 0.403677701988431, 0.403677701988431, 0.166666666666667 ] mass: 39.098300 reduced_to: 46 - symbol: K # 47 coordinates: [ 0.403677701988431, 0.403677701988431, 0.500000000000000 ] mass: 39.098300 reduced_to: 46 - symbol: K # 48 coordinates: [ 0.403677701988431, 0.403677701988431, 0.833333333333333 ] mass: 39.098300 reduced_to: 46 - symbol: K # 49 coordinates: [ 0.596322298011569, 0.000000000000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 49 - symbol: K # 50 coordinates: [ 0.596322298011569, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 51 coordinates: [ 0.596322298011569, 0.000000000000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 49 - symbol: Ta # 52 coordinates: [ 0.000000000000000, 0.246632427998645, 0.000000000000000 ] mass: 180.947880 reduced_to: 52 - symbol: Ta # 53 coordinates: [ 0.000000000000000, 0.246632427998645, 0.333333333333333 ] mass: 180.947880 reduced_to: 52 - symbol: Ta # 54 coordinates: [ 0.000000000000000, 0.246632427998645, 0.666666666666667 ] mass: 180.947880 reduced_to: 52 - symbol: Ta # 55 coordinates: [ 0.753367572001356, 0.753367572001356, 0.000000000000000 ] mass: 180.947880 reduced_to: 55 - symbol: Ta # 56 coordinates: [ 0.753367572001356, 0.753367572001356, 0.333333333333333 ] mass: 180.947880 reduced_to: 55 - symbol: Ta # 57 coordinates: [ 0.753367572001356, 0.753367572001356, 0.666666666666667 ] mass: 180.947880 reduced_to: 55 - symbol: Ta # 58 coordinates: [ 0.246632427998645, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 58 - symbol: Ta # 59 coordinates: [ 0.246632427998645, 0.000000000000000, 0.333333333333333 ] mass: 180.947880 reduced_to: 58 - symbol: Ta # 60 coordinates: [ 0.246632427998645, 0.000000000000000, 0.666666666666667 ] mass: 180.947880 reduced_to: 58nac: born_effective_charge: - # 1 (B) - [ 4.237304429250000, -0.492716470000003, 0.000000000000000 ] - [ 0.492716469999997, 4.237304429250000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.358878278999999 ] - # 2 (B) - [ 4.237304429250000, 0.492716470000003, 0.000000000000000 ] - [ -0.492716469999997, 4.237304429250000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.358878278999999 ] - # 3 (O) - [ -3.252705254001601, -1.959211208366845, 0.000000000000000 ] - [ -1.517976908366826, -3.286268637498399, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.110465061000000 ] - # 4 (O) - [ -1.772211170209836, -0.663213250556014, 0.000000000000000 ] - [ -1.104447550556004, -4.766762721290164, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.110465061000000 ] - # 5 (O) - [ -3.252705254001601, 1.959211208366845, 0.000000000000000 ] - [ 1.517976908366826, -3.286268637498399, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.110465061000000 ] - # 6 (O) - [ -4.783544413038562, -0.634146507810827, 0.000000000000000 ] - [ -1.075380807810818, -1.755429478461437, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.110465061000000 ] - # 7 (O) - [ -1.772211170209836, 0.663213250556014, 0.000000000000000 ] - [ 1.104447550556004, -4.766762721290164, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.110465061000000 ] - # 8 (O) - [ -4.783544413038562, 0.634146507810827, 0.000000000000000 ] - [ 1.075380807810818, -1.755429478461437, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.110465061000000 ] - # 9 (O) - [ -1.319405769179793, 0.049963840167073, 0.000000000000000 ] - [ 0.049963840167073, -1.377099042320207, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -6.830596300999998 ] - # 10 (O) - [ -1.319405769179793, -0.049963840167073, 0.000000000000000 ] - [ -0.049963840167073, -1.377099042320207, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -6.830596300999998 ] - # 11 (O) - [ -1.405945678890414, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.290559132609586, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -6.830596300999998 ] - # 12 (O) - [ -4.261950687346769, -1.614355940121076, 0.000000000000000 ] - [ -1.614355940121057, -2.397853014153230, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.361722571000000 ] - # 13 (O) - [ -4.261950687346769, 1.614355940121076, 0.000000000000000 ] - [ 1.614355940121057, -2.397853014153230, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.361722571000000 ] - # 14 (O) - [ -1.465804177556462, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -5.193999523943537, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.361722571000000 ] - # 15 (K) - [ 1.112168027188107, -0.218187396428699, 0.000000000000000 ] - [ -0.218187396428697, 1.364109131311892, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.215768968999999 ] - # 16 (K) - [ 1.112168027188108, 0.218187396428699, 0.000000000000000 ] - [ 0.218187396428697, 1.364109131311892, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.215768968999999 ] - # 17 (K) - [ 1.490079683373785, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.986197475126216, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.215768968999999 ] - # 18 (Ta) - [ 6.851117313026161, -0.524815960767002, 0.000000000000000 ] - [ -0.524815960766996, 7.457122585473840, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.958227839000001 ] - # 19 (Ta) - [ 6.851117313026160, 0.524815960767002, 0.000000000000000 ] - [ 0.524815960766997, 7.457122585473840, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.958227839000001 ] - # 20 (Ta) - [ 7.760125221697679, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 6.548114676802322, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.958227839000001 ] dielectric_constant: - [ 4.179767339999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.179767339999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.393303470000000 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0060104876902256, 0.0000000000000000, 0.0079921234803803 ] - [ -0.0060104876902256, 0.0000000000000000, -0.0079921234803803 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 27, 28, 29, 30 ] - atom: 2 pair_distance: 3.91085427 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 31, 32, 33, 34, 35, 36 ] - atom: 4 pair_distance: 5.09424452 displacements: - [ 0.0060104876902256, 0.0000000000000000, 0.0079921234803803 ] - [ -0.0060104876902256, 0.0000000000000000, -0.0079921234803803 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 37, 38, 39, 40 ] - atom: 5 pair_distance: 6.42231332 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 41, 42, 43, 44, 45, 46 ] - atom: 7 pair_distance: 4.06834449 displacements: - [ 0.0060104876902256, 0.0000000000000000, 0.0079921234803803 ] - [ -0.0060104876902256, 0.0000000000000000, -0.0079921234803803 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 47, 48, 49, 50 ] - 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