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{
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{
"id": "mp-1110588",
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"structure_string": "Rb2 Mn1 Au1 F6\n1.0\n6.252099 0.000000 0.000000\n3.126050 5.414476 0.000000\n3.126050 1.804825 5.104817\nRb Mn Au F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Au\n0.222813 0.777187 0.222813 F\n0.777187 0.777187 0.222813 F\n0.777187 0.222813 0.777187 F\n0.777187 0.222813 0.222813 F\n0.222813 0.777187 0.777187 F\n0.222813 0.222813 0.777187 F\n",
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{
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"structure_string": "Yb2 Zr2 F14\n1.0\n0.000000 -6.071506 0.000000\n-5.932465 0.000000 1.210467\n-0.273788 0.000000 -8.155454\nYb Zr F\n2 2 14\ndirect\n0.702946 0.681740 0.701725 Yb\n0.202946 0.318260 0.298275 Yb\n0.704618 0.826941 0.235491 Zr\n0.204618 0.173059 0.764509 Zr\n0.947336 0.496027 0.499153 F\n0.447336 0.503973 0.500847 F\n0.428288 0.931659 0.774050 F\n0.928288 0.068341 0.225950 F\n0.953106 0.960162 0.774735 F\n0.453106 0.039838 0.225265 F\n0.975441 0.434953 0.751079 F\n0.475441 0.565047 0.248921 F\n0.704826 0.722668 0.987247 F\n0.204826 0.277332 0.012753 F\n0.702209 0.877406 0.485409 F\n0.202209 0.122594 0.514591 F\n0.457591 0.408575 0.749877 F\n0.957591 0.591425 0.250123 F\n",
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{
"id": "mp-21253",
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"structure_string": "Eu1 Mg1\n1.0\n4.106210 0.000000 0.000000\n0.000000 4.106210 0.000000\n0.000000 0.000000 4.106210\nEu Mg\n1 1\ndirect\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Mg\n",
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{
"id": "mp-722275",
"created_at": "2022-09-04T14:40:30.916781Z",
"structure_string": "Cu2 H40 S4 N4 O28\n1.0\n12.748911 0.000000 0.000000\n0.000000 6.101713 0.000000\n0.000000 2.798267 9.032135\nCu H S N O\n2 40 4 4 28\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.153395 0.770774 0.541426 H\n0.653395 0.229226 0.958574 H\n0.846605 0.229226 0.458574 H\n0.346605 0.770774 0.041426 H\n0.195732 0.579176 0.704304 H\n0.695732 0.420824 0.795696 H\n0.804268 0.420824 0.295696 H\n0.304268 0.579176 0.204304 H\n0.123004 0.486154 0.583537 H\n0.623004 0.513846 0.916463 H\n0.876996 0.513846 0.416463 H\n0.376996 0.486154 0.083537 H\n0.067339 0.649091 0.678830 H\n0.567339 0.350909 0.821170 H\n0.932661 0.350909 0.321170 H\n0.432661 0.649091 0.178830 H\n0.407591 0.670803 0.695439 H\n0.907591 0.329197 0.804561 H\n0.592409 0.329197 0.304561 H\n0.092409 0.670803 0.195439 H\n0.375080 0.902891 0.733181 H\n0.875080 0.097109 0.766819 H\n0.624920 0.097109 0.266819 H\n0.124920 0.902891 0.233181 H\n0.397931 0.047659 0.215924 H\n0.897931 0.952341 0.284076 H\n0.602069 0.952341 0.784076 H\n0.102069 0.047659 0.715924 H\n0.313911 0.973495 0.342665 H\n0.813911 0.026505 0.157335 H\n0.686089 0.026505 0.657335 H\n0.186089 0.973495 0.842665 H\n0.561547 0.667284 0.414567 H\n0.061547 0.332716 0.085433 H\n0.438453 0.332716 0.585433 H\n0.938453 0.667284 0.914567 H\n0.640364 0.684086 0.543572 H\n0.140364 0.315914 0.956428 H\n0.359636 0.315914 0.456428 H\n0.859636 0.684086 0.043572 H\n0.356239 0.251321 0.886590 S\n0.856239 0.748679 0.613410 S\n0.643761 0.748679 0.113410 S\n0.143761 0.251321 0.386590 S\n0.135981 0.622523 0.626637 N\n0.635981 0.377477 0.873363 N\n0.864019 0.377477 0.373363 N\n0.364019 0.622523 0.126637 N\n0.260471 0.394375 0.879386 O\n0.760471 0.605625 0.620614 O\n0.739529 0.605625 0.120614 O\n0.239529 0.394375 0.379386 O\n0.412824 0.226030 0.028112 O\n0.912824 0.773970 0.471888 O\n0.587176 0.773970 0.971888 O\n0.087176 0.226030 0.528112 O\n0.426767 0.372154 0.759879 O\n0.926767 0.627846 0.740121 O\n0.573233 0.627846 0.240121 O\n0.073233 0.372154 0.259879 O\n0.327358 0.019803 0.873178 O\n0.827358 0.980197 0.626822 O\n0.672642 0.980197 0.126822 O\n0.172642 0.019803 0.373178 O\n0.390560 0.836252 0.651405 O\n0.890560 0.163748 0.848595 O\n0.609440 0.163748 0.348595 O\n0.109440 0.836252 0.151405 O\n0.387473 0.949194 0.318273 O\n0.887473 0.050806 0.181727 O\n0.612527 0.050806 0.681727 O\n0.112527 0.949194 0.818273 O\n0.565418 0.701366 0.511010 O\n0.065418 0.298634 0.988990 O\n0.434582 0.298634 0.488990 O\n0.934582 0.701366 0.011010 O\n",
"nsites": 78,
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"elements": [
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"H",
"S",
"N",
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],
"chemical_system": "Cu-H-N-O-S",
"density": 1.8899478853492067,
"density_atomic": 0.1110144002033436,
"volume": 702.6115518088503,
"volume_molar": 5.424648287942217,
"formula_full": "Cu2 H40 S4 N4 O28",
"formula_reduced": "CuH20S2(NO7)2",
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"energy": -429.5126422,
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"spacegroup": 14
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{
"id": "mp-945194",
"created_at": "2022-09-04T14:40:29.350221Z",
"structure_string": "Na5 Si6 O18\n1.0\n7.364047 0.000000 0.000000\n-3.628817 -6.447215 0.000000\n-3.647487 2.018124 -9.556655\nNa Si O\n5 6 18\ndirect\n0.000000 0.000000 0.500000 Na\n0.317185 0.129050 0.000943 Na\n0.622467 0.311859 0.497682 Na\n0.682815 0.870950 0.999057 Na\n0.377533 0.688141 0.502318 Na\n0.070524 0.815061 0.248356 Si\n0.929476 0.184939 0.751644 Si\n0.841046 0.346313 0.255653 Si\n0.589743 0.580547 0.244673 Si\n0.158954 0.653687 0.744347 Si\n0.410257 0.419453 0.755327 Si\n0.629716 0.377079 0.251635 O\n0.370284 0.622921 0.748365 O\n0.121678 0.924128 0.120973 O\n0.286895 0.996450 0.380836 O\n0.878322 0.075872 0.879027 O\n0.713105 0.003550 0.619164 O\n0.046171 0.581588 0.256030 O\n0.831315 0.786060 0.247709 O\n0.953829 0.418412 0.743970 O\n0.168685 0.213940 0.752291 O\n0.739693 0.154310 0.127661 O\n0.548826 0.626073 0.379447 O\n0.616106 0.468272 0.902517 O\n0.075259 0.739178 0.605586 O\n0.383894 0.531728 0.097483 O\n0.924741 0.260822 0.394414 O\n0.451174 0.373927 0.620553 O\n0.260307 0.845690 0.872339 O\n",
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"volume": 453.72698875538015,
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"formula_full": "Na5 Si6 O18",
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"energy": -195.64658875,
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},
{
"id": "mp-1093635",
"created_at": "2022-09-04T14:40:29.352066Z",
"structure_string": "Nb1 Tc2 Sb1\n1.0\n-4.759954 5.563642 7.780649\n4.759954 -5.563642 7.780649\n4.759954 5.563642 -7.780649\nNb Tc Sb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Nb\n0.000000 0.232884 0.232884 Tc\n0.000000 0.767116 0.767116 Tc\n0.000000 0.500000 0.500000 Sb\n",
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},
{
"id": "mp-1186881",
"created_at": "2022-09-04T14:40:28.294226Z",
"structure_string": "Rb3 Ti1\n1.0\n6.229364 0.000000 0.000000\n0.000000 6.229364 0.000000\n0.000000 0.000000 6.229364\nRb Ti\n3 1\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Ti\n",
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{
"id": "mp-699587",
"created_at": "2022-09-04T14:40:27.372945Z",
"structure_string": "Mn2 Si12 Pb16 O42\n1.0\n13.448452 -5.063535 0.000000\n13.448452 5.063535 0.000000\n11.541959 0.000000 8.560575\nMn Si Pb O\n2 12 16 42\ndirect\n0.750000 0.750000 0.750000 Mn\n0.250000 0.250000 0.250000 Mn\n0.164082 0.932398 0.542031 Si\n0.835918 0.067602 0.457969 Si\n0.567602 0.335918 0.957969 Si\n0.542031 0.164082 0.932398 Si\n0.335918 0.957969 0.567602 Si\n0.067602 0.457968 0.835918 Si\n0.664082 0.042031 0.432398 Si\n0.957969 0.567602 0.335918 Si\n0.932398 0.542031 0.164082 Si\n0.042031 0.432398 0.664082 Si\n0.432398 0.664082 0.042031 Si\n0.457968 0.835918 0.067602 Si\n0.283744 0.529139 0.803992 Pb\n0.662409 0.662409 0.662409 Pb\n0.196008 0.716256 0.470861 Pb\n0.970861 0.216256 0.696008 Pb\n0.303992 0.029139 0.783744 Pb\n0.337591 0.337591 0.337591 Pb\n0.803992 0.283744 0.529139 Pb\n0.029139 0.783744 0.303992 Pb\n0.470861 0.196008 0.716256 Pb\n0.696008 0.970861 0.216256 Pb\n0.216256 0.696008 0.970861 Pb\n0.837591 0.837591 0.837591 Pb\n0.162409 0.162409 0.162409 Pb\n0.783744 0.303992 0.029139 Pb\n0.716256 0.470861 0.196008 Pb\n0.529139 0.803992 0.283744 Pb\n0.625474 0.250000 0.874526 O\n0.465458 0.523992 0.881031 O\n0.874526 0.625474 0.250000 O\n0.352378 0.251372 0.029895 O\n0.534542 0.476008 0.118969 O\n0.232527 0.414801 0.799020 O\n0.200980 0.767473 0.585199 O\n0.023992 0.965458 0.381031 O\n0.618969 0.976008 0.034542 O\n0.029895 0.352378 0.251372 O\n0.250000 0.874526 0.625474 O\n0.267473 0.700980 0.085199 O\n0.248628 0.147622 0.470105 O\n0.647622 0.748628 0.970105 O\n0.125474 0.374526 0.750000 O\n0.381031 0.023992 0.965458 O\n0.299020 0.914801 0.732527 O\n0.799020 0.232527 0.414801 O\n0.374526 0.750000 0.125474 O\n0.529895 0.751372 0.852378 O\n0.970105 0.647622 0.748628 O\n0.767473 0.585199 0.200980 O\n0.251372 0.029895 0.352378 O\n0.147622 0.470105 0.248628 O\n0.414801 0.799020 0.232527 O\n0.914801 0.732527 0.299020 O\n0.034542 0.618969 0.976008 O\n0.976008 0.034542 0.618969 O\n0.585199 0.200980 0.767473 O\n0.118969 0.534542 0.476008 O\n0.732527 0.299020 0.914801 O\n0.748628 0.970105 0.647622 O\n0.881031 0.465458 0.523992 O\n0.470105 0.248628 0.147622 O\n0.476008 0.118969 0.534542 O\n0.700980 0.085199 0.267473 O\n0.751372 0.852378 0.529895 O\n0.750000 0.125474 0.374526 O\n0.523992 0.881031 0.465458 O\n0.965458 0.381031 0.023992 O\n0.852378 0.529895 0.751372 O\n0.085199 0.267473 0.700980 O\n",
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},
{
"id": "mp-1235514",
"created_at": "2022-09-04T14:40:28.303328Z",
"structure_string": "K2 Ba1 Li1 Co1 N6 O12\n1.0\n6.949560 -0.011628 -3.960094\n-2.149184 6.200149 -3.740991\n-0.113242 0.114333 7.854477\nK Ba Li Co N O\n2 1 1 1 6 12\ndirect\n0.221394 0.715332 0.408043 K\n0.813352 0.307290 0.591957 K\n0.502815 0.484741 0.000000 Ba\n0.431698 0.915167 0.000000 Li\n0.996015 0.993118 0.000000 Co\n0.176622 0.798625 0.000000 N\n0.812987 0.191935 0.000001 N\n0.190287 0.192120 0.390073 N\n0.800215 0.802047 0.609927 N\n0.187280 0.182654 0.999999 N\n0.806185 0.803444 0.000000 N\n0.652879 0.153773 0.807958 O\n0.844921 0.345815 0.192043 O\n0.167063 0.675885 0.807556 O\n0.359505 0.868328 0.192444 O\n0.344963 0.146786 0.000001 O\n0.655386 0.630027 0.489650 O\n0.837519 0.639116 0.000000 O\n0.650060 0.841523 0.000000 O\n0.821452 0.856693 0.490973 O\n0.330478 0.365719 0.509027 O\n0.165737 0.140377 0.510350 O\n0.155292 0.346813 0.000000 O\n",
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