# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b76e97d3-0f0f-457d-aa80-2a88564f0ddf/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 [Ab-initio phonon calculation for Li5ReN4 / Pmmn (59) / materials id 3838](https://mdr.nims.go.jp/datasets/b91043de-8ab0-4c8a-b00b-1f66434f6863) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pmmn" number: 59 Hall_symbol: "P 2 2ab -1ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.583363360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.672130210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.859185750000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.302052630000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.697947370000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.762116410000000, 0.301687740000000, 0.245022150000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.237883590000000, 0.698312260000000, 0.245022150000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.262116410000000, 0.198312260000000, 0.754977850000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.737883590000000, 0.801687740000000, 0.754977850000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.737883590000000, 0.198312260000000, 0.754977850000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.262116410000000, 0.801687740000000, 0.754977850000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.762116410000000, 0.698312260000000, 0.245022150000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.237883590000000, 0.301687740000000, 0.245022150000000 ] mass: 6.941000 - symbol: N # 11 coordinates: [ 0.731455710000000, 0.000000000000000, 0.072039610000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.000000000000000, 0.730358350000000, 0.517188980000000 ] mass: 14.006700 - symbol: N # 13 coordinates: [ 0.500000000000000, 0.230358350000000, 0.482811020000000 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.500000000000000, 0.769641650000000, 0.482811020000000 ] mass: 14.006700 - symbol: N # 15 coordinates: [ 0.268544290000000, 0.000000000000000, 0.072039610000000 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.231455710000000, 0.500000000000000, 0.927960390000000 ] mass: 14.006700 - symbol: N # 17 coordinates: [ 0.768544290000000, 0.500000000000000, 0.927960390000000 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.000000000000000, 0.269641650000000, 0.517188980000000 ] mass: 14.006700 - symbol: Re # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.278198340000000 ] mass: 186.207000 - symbol: Re # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.721801660000000 ] mass: 186.207000 reciprocal_lattice: # without 2pi - [ 0.151898041368326, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.149877170937286, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.205795796137244 ] # c*unit_cell: lattice: - [ 6.583363360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.672130210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.859185750000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.302052630000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.697947370000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.762116410000000, 0.301687740000000, 0.245022150000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.237883590000000, 0.698312260000000, 0.245022150000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.262116410000000, 0.198312260000000, 0.754977850000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.737883590000000, 0.801687740000000, 0.754977850000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.737883590000000, 0.198312260000000, 0.754977850000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.262116410000000, 0.801687740000000, 0.754977850000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.762116410000000, 0.698312260000000, 0.245022150000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.237883590000000, 0.301687740000000, 0.245022150000000 ] mass: 6.941000 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.731455710000000, 0.000000000000000, 0.072039610000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.000000000000000, 0.730358350000000, 0.517188980000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.500000000000000, 0.230358350000000, 0.482811020000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.500000000000000, 0.769641650000000, 0.482811020000000 ] mass: 14.006700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.268544290000000, 0.000000000000000, 0.072039610000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 16 coordinates: [ 0.231455710000000, 0.500000000000000, 0.927960390000000 ] mass: 14.006700 reduced_to: 16 - symbol: N # 17 coordinates: [ 0.768544290000000, 0.500000000000000, 0.927960390000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.000000000000000, 0.269641650000000, 0.517188980000000 ] mass: 14.006700 reduced_to: 18 - symbol: Re # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.278198340000000 ] mass: 186.207000 reduced_to: 19 - symbol: Re # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.721801660000000 ] mass: 186.207000 reduced_to: 20supercell: lattice: - [ 13.166726720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.672130210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.718371500000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.151026315000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.151026315000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.651026315000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.651026315000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.500000000000000, 0.348973685000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.500000000000000, 0.348973685000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.848973685000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.848973685000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.381058205000000, 0.301687740000000, 0.122511075000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.881058205000000, 0.301687740000000, 0.122511075000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.381058205000000, 0.301687740000000, 0.622511075000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.881058205000000, 0.301687740000000, 0.622511075000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.118941795000000, 0.698312260000000, 0.122511075000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.618941795000000, 0.698312260000000, 0.122511075000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.118941795000000, 0.698312260000000, 0.622511075000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.618941795000000, 0.698312260000000, 0.622511075000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.131058205000000, 0.198312260000000, 0.377488925000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.631058205000000, 0.198312260000000, 0.377488925000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.131058205000000, 0.198312260000000, 0.877488925000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.631058205000000, 0.198312260000000, 0.877488925000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.368941795000000, 0.801687740000000, 0.377488925000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.868941795000000, 0.801687740000000, 0.377488925000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.368941795000000, 0.801687740000000, 0.877488925000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.868941795000000, 0.801687740000000, 0.877488925000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.368941795000000, 0.198312260000000, 0.377488925000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.868941795000000, 0.198312260000000, 0.377488925000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.368941795000000, 0.198312260000000, 0.877488925000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.868941795000000, 0.198312260000000, 0.877488925000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.131058205000000, 0.801687740000000, 0.377488925000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.631058205000000, 0.801687740000000, 0.377488925000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.131058205000000, 0.801687740000000, 0.877488925000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.631058205000000, 0.801687740000000, 0.877488925000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 33 coordinates: [ 0.381058205000000, 0.698312260000000, 0.122511075000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.881058205000000, 0.698312260000000, 0.122511075000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.381058205000000, 0.698312260000000, 0.622511075000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.881058205000000, 0.698312260000000, 0.622511075000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.118941795000000, 0.301687740000000, 0.122511075000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.618941795000000, 0.301687740000000, 0.122511075000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.118941795000000, 0.301687740000000, 0.622511075000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.618941795000000, 0.301687740000000, 0.622511075000000 ] mass: 6.941000 reduced_to: 37 - symbol: N # 41 coordinates: [ 0.365727855000000, 0.000000000000000, 0.036019805000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.865727855000000, 0.000000000000000, 0.036019805000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 43 coordinates: [ 0.365727855000000, 0.000000000000000, 0.536019805000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 44 coordinates: [ 0.865727855000000, 0.000000000000000, 0.536019805000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 45 coordinates: [ 0.000000000000000, 0.730358350000000, 0.258594490000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.500000000000000, 0.730358350000000, 0.258594490000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 47 coordinates: [ 0.000000000000000, 0.730358350000000, 0.758594490000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 48 coordinates: [ 0.500000000000000, 0.730358350000000, 0.758594490000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 49 coordinates: [ 0.250000000000000, 0.230358350000000, 0.241405510000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.750000000000000, 0.230358350000000, 0.241405510000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 51 coordinates: [ 0.250000000000000, 0.230358350000000, 0.741405510000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 52 coordinates: [ 0.750000000000000, 0.230358350000000, 0.741405510000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 53 coordinates: [ 0.250000000000000, 0.769641650000000, 0.241405510000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 54 coordinates: [ 0.750000000000000, 0.769641650000000, 0.241405510000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 55 coordinates: [ 0.250000000000000, 0.769641650000000, 0.741405510000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 56 coordinates: [ 0.750000000000000, 0.769641650000000, 0.741405510000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 57 coordinates: [ 0.134272145000000, 0.000000000000000, 0.036019805000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 58 coordinates: [ 0.634272145000000, 0.000000000000000, 0.036019805000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 59 coordinates: [ 0.134272145000000, 0.000000000000000, 0.536019805000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 60 coordinates: [ 0.634272145000000, 0.000000000000000, 0.536019805000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 61 coordinates: [ 0.115727855000000, 0.500000000000000, 0.463980195000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 62 coordinates: [ 0.615727855000000, 0.500000000000000, 0.463980195000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 63 coordinates: [ 0.115727855000000, 0.500000000000000, 0.963980195000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 64 coordinates: [ 0.615727855000000, 0.500000000000000, 0.963980195000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 65 coordinates: [ 0.384272145000000, 0.500000000000000, 0.463980195000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 66 coordinates: [ 0.884272145000000, 0.500000000000000, 0.463980195000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 67 coordinates: [ 0.384272145000000, 0.500000000000000, 0.963980195000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 68 coordinates: [ 0.884272145000000, 0.500000000000000, 0.963980195000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 69 coordinates: [ 0.000000000000000, 0.269641650000000, 0.258594490000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 70 coordinates: [ 0.500000000000000, 0.269641650000000, 0.258594490000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 71 coordinates: [ 0.000000000000000, 0.269641650000000, 0.758594490000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 72 coordinates: [ 0.500000000000000, 0.269641650000000, 0.758594490000000 ] mass: 14.006700 reduced_to: 69 - symbol: Re # 73 coordinates: [ 0.250000000000000, 0.000000000000000, 0.139099170000000 ] mass: 186.207000 reduced_to: 73 - symbol: Re # 74 coordinates: [ 0.750000000000000, 0.000000000000000, 0.139099170000000 ] mass: 186.207000 reduced_to: 73 - symbol: Re # 75 coordinates: [ 0.250000000000000, 0.000000000000000, 0.639099170000000 ] mass: 186.207000 reduced_to: 73 - symbol: Re # 76 coordinates: [ 0.750000000000000, 0.000000000000000, 0.639099170000000 ] mass: 186.207000 reduced_to: 73 - symbol: Re # 77 coordinates: [ 0.000000000000000, 0.500000000000000, 0.360900830000000 ] mass: 186.207000 reduced_to: 77 - symbol: Re # 78 coordinates: [ 0.500000000000000, 0.500000000000000, 0.360900830000000 ] mass: 186.207000 reduced_to: 77 - symbol: Re # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.860900830000000 ] mass: 186.207000 reduced_to: 77 - symbol: Re # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.860900830000000 ] mass: 186.207000 reduced_to: 77born_effective_charge:- # 1 (Li) - [ 1.278442450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.306971230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.689222680000000 ]- # 2 (Li) - [ 1.278442450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.306971230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.689222680000000 ]- # 3 (Li) - [ 0.709161340000000, 0.459518460000000, -0.025991940000000 ] - [ 0.487183100000000, 0.779464830000000, -0.034053530000000 ] - [ 0.281713200000000, -0.247309130000000, 0.765177240000000 ]- # 4 (Li) - [ 0.709161340000000, 0.459518460000000, 0.025991940000000 ] - [ 0.487183100000000, 0.779464830000000, 0.034053530000000 ] - [ -0.281713200000000, 0.247309130000000, 0.765177240000000 ]- # 5 (Li) - [ 0.709161340000000, -0.459518460000000, 0.025991940000000 ] - [ -0.487183100000000, 0.779464830000000, -0.034053530000000 ] - [ -0.281713200000000, -0.247309130000000, 0.765177240000000 ]- # 6 (Li) - [ 0.709161340000000, -0.459518460000000, -0.025991940000000 ] - [ -0.487183100000000, 0.779464830000000, 0.034053530000000 ] - [ 0.281713200000000, 0.247309130000000, 0.765177240000000 ]- # 7 (Li) - [ 0.709161340000000, 0.459518460000000, -0.025991940000000 ] - [ 0.487183100000000, 0.779464830000000, -0.034053530000000 ] - [ 0.281713200000000, -0.247309130000000, 0.765177240000000 ]- # 8 (Li) - [ 0.709161340000000, 0.459518460000000, 0.025991940000000 ] - [ 0.487183100000000, 0.779464830000000, 0.034053530000000 ] - [ -0.281713200000000, 0.247309130000000, 0.765177240000000 ]- # 9 (Li) - [ 0.709161340000000, -0.459518460000000, -0.025991940000000 ] - [ -0.487183100000000, 0.779464830000000, 0.034053530000000 ] - [ 0.281713200000000, 0.247309130000000, 0.765177240000000 ]- # 10 (Li) - [ 0.709161340000000, -0.459518460000000, 0.025991940000000 ] - [ -0.487183100000000, 0.779464830000000, -0.034053530000000 ] - [ -0.281713200000000, -0.247309130000000, 0.765177240000000 ]- # 11 (N) - [ -2.251295480000000, 0.000000000000000, 0.873935170000000 ] - [ 0.000000000000000, -1.000551970000000, 0.000000000000000 ] - [ 0.519543580000000, 0.000000000000000, -1.403341560000000 ]- # 12 (N) - [ -0.960211160000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.396496270000000, 1.034270690000000 ] - [ 0.000000000000000, 1.024421960000000, -1.445069800000000 ]- # 13 (N) - [ -0.960211160000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.396496270000000, -1.034270690000000 ] - [ 0.000000000000000, -1.024421960000000, -1.445069800000000 ]- # 14 (N) - [ -0.960211160000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.396496270000000, 1.034270690000000 ] - [ 0.000000000000000, 1.024421960000000, -1.445069800000000 ]- # 15 (N) - [ -2.251295480000000, 0.000000000000000, -0.873935170000000 ] - [ 0.000000000000000, -1.000551970000000, 0.000000000000000 ] - [ -0.519543580000000, 0.000000000000000, -1.403341560000000 ]- # 16 (N) - [ -2.251295480000000, 0.000000000000000, -0.873935170000000 ] - [ 0.000000000000000, -1.000551970000000, 0.000000000000000 ] - [ -0.519543580000000, 0.000000000000000, -1.403341560000000 ]- # 17 (N) - [ -2.251295480000000, 0.000000000000000, 0.873935170000000 ] - [ 0.000000000000000, -1.000551970000000, 0.000000000000000 ] - [ 0.519543580000000, 0.000000000000000, -1.403341560000000 ]- # 18 (N) - [ -0.960211160000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.396496270000000, -1.034270690000000 ] - [ 0.000000000000000, -1.024421960000000, -1.445069800000000 ]- # 19 (Re) - [ 2.307925480000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.369265930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.946891060000000 ]- # 20 (Re) - [ 2.307925480000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.369265930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.946891060000000 ]dielectric_constant: - [ 4.405532950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.913506300000000, 0.000000000000000 ] - 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