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{
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{
"id": "mp-1220292",
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"structure_string": "Nd2 Mn2 Cu1 Si3\n1.0\n2.063318 -9.027118 0.000000\n2.063318 9.027118 0.000000\n0.000000 0.000000 3.973243\nNd Mn Cu Si\n2 2 1 3\ndirect\n0.900848 0.099152 0.000000 Nd\n0.100631 0.899369 0.500000 Nd\n0.251891 0.748109 0.000000 Mn\n0.751785 0.248215 0.500000 Mn\n0.667022 0.332978 0.000000 Cu\n0.536376 0.463624 0.000000 Si\n0.464200 0.535800 0.500000 Si\n0.327248 0.672752 0.500000 Si\n",
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{
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"structure_string": "Tl6 Mo4 O16\n1.0\n3.072802 -5.322249 0.000000\n3.072802 5.322249 0.000000\n0.000000 0.000000 16.167805\nTl Mo O\n6 4 16\ndirect\n0.333333 0.666667 0.044974 Tl\n0.000000 0.000000 0.017832 Tl\n0.000000 0.000000 0.254941 Tl\n0.000000 0.000000 0.517832 Tl\n0.000000 0.000000 0.754941 Tl\n0.666667 0.333333 0.544974 Tl\n0.333333 0.666667 0.412866 Mo\n0.666667 0.333333 0.912866 Mo\n0.666667 0.333333 0.165536 Mo\n0.333333 0.666667 0.665536 Mo\n0.506275 0.493725 0.950472 O\n0.829969 0.170031 0.130678 O\n0.987449 0.493725 0.950472 O\n0.829969 0.659939 0.130678 O\n0.170031 0.829969 0.630678 O\n0.012551 0.506275 0.450472 O\n0.333333 0.666667 0.304223 O\n0.333333 0.666667 0.772976 O\n0.170031 0.340061 0.630678 O\n0.493725 0.987449 0.450472 O\n0.493725 0.506275 0.450472 O\n0.659939 0.829969 0.630678 O\n0.340061 0.170031 0.130678 O\n0.666667 0.333333 0.272976 O\n0.506275 0.012551 0.950472 O\n0.666667 0.333333 0.804223 O\n",
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"formula_full": "Tl6 Mo4 O16",
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},
{
"id": "mp-638553",
"created_at": "2022-09-04T14:42:58.326260Z",
"structure_string": "Ba6 In3 Ir3 O18\n1.0\n2.968154 -5.140993 0.000000\n2.968154 5.140993 0.000000\n0.000000 0.000000 14.833077\nBa In Ir O\n6 3 3 18\ndirect\n0.333333 0.666667 0.410186 Ba\n0.666667 0.333333 0.903637 Ba\n0.000000 0.000000 0.248481 Ba\n0.000000 0.000000 0.751519 Ba\n0.666667 0.333333 0.589814 Ba\n0.333333 0.666667 0.096363 Ba\n0.666667 0.333333 0.346529 In\n0.333333 0.666667 0.653471 In\n0.000000 0.000000 0.000000 In\n0.000000 0.000000 0.500000 Ir\n0.666667 0.333333 0.156775 Ir\n0.333333 0.666667 0.843225 Ir\n0.829515 0.659030 0.085411 O\n0.842357 0.684714 0.422437 O\n0.512790 0.025579 0.242200 O\n0.974421 0.487210 0.242200 O\n0.684714 0.842357 0.577563 O\n0.315286 0.157643 0.422437 O\n0.157643 0.842357 0.577563 O\n0.157643 0.315286 0.577563 O\n0.340970 0.170485 0.085411 O\n0.842357 0.157643 0.422437 O\n0.829515 0.170485 0.085411 O\n0.170485 0.340970 0.914589 O\n0.170485 0.829515 0.914589 O\n0.512790 0.487210 0.242200 O\n0.659030 0.829515 0.914589 O\n0.025579 0.512790 0.757800 O\n0.487210 0.974421 0.757800 O\n0.487210 0.512790 0.757800 O\n",
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"volume": 452.68352554860434,
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"formula_full": "Ba6 In3 Ir3 O18",
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"energy": -201.0061172,
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"spacegroup": 164
},
{
"id": "mp-643203",
"created_at": "2022-09-04T14:42:58.309056Z",
"structure_string": "Cu12 Pb2 Se4 Cl10 O16\n1.0\n3.134573 9.349336 0.000000\n-3.134573 9.349336 0.000000\n0.000000 7.443790 13.585561\nCu Pb Se Cl O\n12 2 4 10 16\ndirect\n0.348140 0.348140 0.834100 Cu\n0.930757 0.930757 0.465444 Cu\n0.069243 0.069243 0.534556 Cu\n0.560368 0.560368 0.047324 Cu\n0.767883 0.260993 0.743220 Cu\n0.439632 0.439632 0.952676 Cu\n0.232117 0.739007 0.256780 Cu\n0.500000 0.500000 0.500000 Cu\n0.651860 0.651860 0.165900 Cu\n0.260993 0.767883 0.743220 Cu\n0.000000 0.000000 0.000000 Cu\n0.739007 0.232117 0.256780 Cu\n0.793866 0.793866 0.360632 Pb\n0.206134 0.206134 0.639368 Pb\n0.126607 0.126607 0.291032 Se\n0.873393 0.873393 0.708968 Se\n0.642313 0.642313 0.800316 Se\n0.357687 0.357687 0.199684 Se\n0.304789 0.304789 0.005239 Cl\n0.586275 0.586275 0.550858 Cl\n0.936899 0.936899 0.919773 Cl\n0.063101 0.063101 0.080227 Cl\n0.789993 0.789993 0.559418 Cl\n0.210007 0.210007 0.440582 Cl\n0.237973 0.237973 0.812494 Cl\n0.762027 0.762027 0.187506 Cl\n0.695211 0.695211 0.994761 Cl\n0.413725 0.413725 0.449142 Cl\n0.402608 0.831816 0.749501 O\n0.688824 0.125128 0.747554 O\n0.947656 0.947656 0.582722 O\n0.125128 0.688824 0.747554 O\n0.311176 0.874872 0.252446 O\n0.831816 0.402608 0.749501 O\n0.874872 0.311176 0.252446 O\n0.597392 0.168184 0.250499 O\n0.168184 0.597392 0.250499 O\n0.558393 0.558393 0.920163 O\n0.932897 0.932897 0.339527 O\n0.052344 0.052344 0.417278 O\n0.441607 0.441607 0.079837 O\n0.540023 0.540023 0.180816 O\n0.459977 0.459977 0.819184 O\n0.067103 0.067103 0.660473 O\n",
"nsites": 44,
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"elements": [
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],
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"density": 4.386176976054575,
"density_atomic": 0.055256827607577406,
"volume": 796.2816887078449,
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"formula_full": "Cu12 Pb2 Se4 Cl10 O16",
"formula_reduced": "Cu6PbSe2Cl5O8",
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"energy": -215.81208948,
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"spacegroup": 12
},
{
"id": "mp-8306",
"created_at": "2022-09-04T14:42:52.023471Z",
"structure_string": "Ba6 Fe2 N6\n1.0\n4.088025 -7.080667 0.000000\n4.088025 7.080667 0.000000\n0.000000 0.000000 5.628741\nBa Fe N\n6 2 6\ndirect\n0.718777 0.636393 0.750000 Ba\n0.082384 0.718777 0.250000 Ba\n0.636393 0.917616 0.250000 Ba\n0.363607 0.082384 0.750000 Ba\n0.917616 0.281223 0.750000 Ba\n0.281223 0.363607 0.250000 Ba\n0.666667 0.333333 0.250000 Fe\n0.333333 0.666667 0.750000 Fe\n0.553442 0.870489 0.750000 N\n0.682954 0.553442 0.250000 N\n0.870489 0.317046 0.250000 N\n0.129511 0.682954 0.750000 N\n0.317046 0.446558 0.750000 N\n0.446558 0.129511 0.250000 N\n",
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"elements": [
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],
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"density": 5.196240221221667,
"density_atomic": 0.04296344138368246,
"volume": 325.858440318452,
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"formula_full": "Ba6 Fe2 N6",
"formula_reduced": "Ba3FeN3",
"formula_anonymous": "AB3C3",
"energy": -88.44670519,
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},
{
"id": "mp-1246193",
"created_at": "2022-09-04T14:42:49.050112Z",
"structure_string": "Na6 Re2 N6\n1.0\n7.666389 0.004613 0.000000\n-3.829184 6.639522 0.000000\n0.000000 0.000000 4.971406\nNa Re N\n6 2 6\ndirect\n0.830894 0.659303 0.250000 Na\n0.828576 0.168733 0.250000 Na\n0.341130 0.171873 0.250000 Na\n0.169106 0.340697 0.750000 Na\n0.171424 0.831267 0.750000 Na\n0.658870 0.828127 0.750000 Na\n0.667049 0.333373 0.750000 Re\n0.332951 0.666627 0.250000 Re\n0.804015 0.605647 0.750000 N\n0.801603 0.195812 0.750000 N\n0.394459 0.198540 0.750000 N\n0.195985 0.394353 0.250000 N\n0.198397 0.804188 0.250000 N\n0.605541 0.801460 0.250000 N\n",
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"volume": 253.13813945006183,
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"formula_full": "Na6 Re2 N6",
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{
"id": "mp-1027888",
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"structure_string": "Mg14 Zn1 Cd1\n1.0\n6.289285 -0.000000 0.000000\n-3.144642 5.446680 -0.000000\n0.000000 0.000000 10.369412\nMg Zn Cd\n14 1 1\ndirect\n0.165166 0.832582 0.125000 Mg\n0.165567 0.832783 0.625000 Mg\n0.667418 0.334834 0.125000 Mg\n0.667217 0.334433 0.625000 Mg\n0.667418 0.832582 0.125000 Mg\n0.667217 0.832783 0.625000 Mg\n0.332115 0.167885 0.373563 Mg\n0.332115 0.167885 0.876437 Mg\n0.332115 0.664232 0.373563 Mg\n0.332115 0.664232 0.876437 Mg\n0.835768 0.167885 0.373563 Mg\n0.835768 0.167885 0.876437 Mg\n0.833333 0.666667 0.374684 Mg\n0.833333 0.666667 0.875316 Mg\n0.166667 0.333333 0.125000 Zn\n0.166667 0.333333 0.625000 Cd\n",
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"formula_full": "Mg14 Zn1 Cd1",
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"spacegroup": 187
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{
"id": "mp-1193728",
"created_at": "2022-09-04T14:42:48.985341Z",
"structure_string": "Mn12 O16\n1.0\n-3.172600 0.000000 0.000000\n0.000000 0.000000 -12.149244\n0.000000 -10.479417 0.000000\nMn O\n12 16\ndirect\n0.242699 0.250000 0.525918 Mn\n0.757301 0.750000 0.474082 Mn\n0.242699 0.750000 0.974082 Mn\n0.757301 0.250000 0.025918 Mn\n0.741085 0.455792 0.622681 Mn\n0.258915 0.955792 0.377319 Mn\n0.741085 0.544208 0.877319 Mn\n0.258915 0.044208 0.122681 Mn\n0.258915 0.544208 0.377319 Mn\n0.741085 0.044208 0.622681 Mn\n0.258915 0.455792 0.122681 Mn\n0.741085 0.955792 0.877319 Mn\n0.236795 0.500000 0.750000 O\n0.763205 0.000000 0.250000 O\n0.763205 0.500000 0.250000 O\n0.236795 0.000000 0.750000 O\n0.742432 0.250000 0.621865 O\n0.257568 0.750000 0.378135 O\n0.742432 0.750000 0.878135 O\n0.257568 0.250000 0.121865 O\n0.244165 0.405187 0.505748 O\n0.755835 0.905187 0.494252 O\n0.244165 0.594813 0.994252 O\n0.755835 0.094813 0.005748 O\n0.755835 0.594813 0.494252 O\n0.244165 0.094813 0.505748 O\n0.755835 0.405187 0.005748 O\n0.244165 0.905187 0.994252 O\n",
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"formula_full": "Mn12 O16",
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{
"id": "mp-1213479",
"created_at": "2022-09-04T14:42:48.783463Z",
"structure_string": "Dy4 Cu2 W8 O32\n1.0\n2.844423 9.686445 0.000000\n-2.844423 9.686445 0.000000\n0.000000 3.983162 10.616499\nDy Cu W O\n4 2 8 32\ndirect\n0.483434 0.815160 0.044890 Dy\n0.516566 0.184840 0.955110 Dy\n0.184840 0.516566 0.455110 Dy\n0.815160 0.483434 0.544890 Dy\n0.662339 0.337661 0.250000 Cu\n0.337661 0.662339 0.750000 Cu\n0.690891 0.935294 0.284857 W\n0.309109 0.064706 0.715143 W\n0.064706 0.309109 0.215143 W\n0.935294 0.690891 0.784857 W\n0.756034 0.132525 0.590534 W\n0.243966 0.867475 0.409466 W\n0.867475 0.243966 0.909466 W\n0.132525 0.756034 0.090534 W\n0.412465 0.082840 0.264584 O\n0.587535 0.917160 0.735416 O\n0.917160 0.587535 0.235416 O\n0.082840 0.412465 0.764584 O\n0.537434 0.211866 0.321466 O\n0.462566 0.788134 0.678534 O\n0.788134 0.462566 0.178534 O\n0.211866 0.537434 0.821466 O\n0.778486 0.958550 0.101500 O\n0.221514 0.041450 0.898500 O\n0.041450 0.221514 0.398500 O\n0.958550 0.778486 0.601500 O\n0.242865 0.973340 0.229124 O\n0.757135 0.026660 0.770876 O\n0.026660 0.757135 0.270876 O\n0.973340 0.242865 0.729124 O\n0.874978 0.104871 0.410664 O\n0.125022 0.895129 0.589336 O\n0.895129 0.125022 0.089336 O\n0.104871 0.874978 0.910664 O\n0.393791 0.634259 0.119630 O\n0.606209 0.365741 0.880370 O\n0.365741 0.606209 0.380370 O\n0.634259 0.393791 0.619630 O\n0.521173 0.717888 0.426156 O\n0.478827 0.282112 0.573844 O\n0.282112 0.478827 0.073844 O\n0.717888 0.521173 0.926156 O\n0.253689 0.211603 0.054940 O\n0.746311 0.788397 0.945060 O\n0.788397 0.746311 0.445060 O\n0.211603 0.253689 0.554940 O\n",
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{
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"spacegroup": 38
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{
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{
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"structure_string": "In1 Ni1\n1.0\n3.147263 0.000000 0.000000\n0.000000 3.147263 0.000000\n0.000000 0.000000 3.147263\nIn Ni\n1 1\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Ni\n",
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"elements": [
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"chemical_system": "In-Ni",
"density": 9.242256197912074,
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"updated_at": "2021-11-28T01:36:44.159000Z",
"spacegroup": 221
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}