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{
"id": "mp-1194946",
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"structure_string": "Na6 U12 Fe2 F60\n1.0\n4.940620 -8.557404 0.000000\n4.940620 8.557404 0.000000\n0.000000 0.000000 13.099170\nNa U Fe F\n6 12 2 60\ndirect\n0.666667 0.333333 0.660484 Na\n0.666667 0.333333 0.160484 Na\n0.333333 0.666667 0.339516 Na\n0.333333 0.666667 0.839516 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.076518 0.678082 0.602392 U\n0.601564 0.923482 0.602392 U\n0.321918 0.398436 0.602392 U\n0.076518 0.398436 0.102392 U\n0.321918 0.923482 0.102392 U\n0.601564 0.678082 0.102392 U\n0.923482 0.321918 0.397608 U\n0.398436 0.076518 0.397608 U\n0.678082 0.601564 0.397608 U\n0.923482 0.601564 0.897608 U\n0.678082 0.076518 0.897608 U\n0.398436 0.321918 0.897608 U\n0.000000 0.000000 0.750000 Fe\n0.000000 0.000000 0.250000 Fe\n0.869719 0.563865 0.714974 F\n0.694147 0.130281 0.714974 F\n0.436135 0.305853 0.714974 F\n0.869719 0.305853 0.214974 F\n0.436135 0.130281 0.214974 F\n0.694147 0.563865 0.214974 F\n0.130281 0.436135 0.285026 F\n0.305853 0.869719 0.285026 F\n0.563865 0.694147 0.285026 F\n0.130281 0.694147 0.785026 F\n0.563865 0.869719 0.785026 F\n0.305853 0.436135 0.785026 F\n0.883885 0.689091 0.519768 F\n0.805206 0.116115 0.519768 F\n0.310909 0.194794 0.519768 F\n0.883885 0.194794 0.019768 F\n0.310909 0.116115 0.019768 F\n0.805206 0.689091 0.019768 F\n0.116115 0.310909 0.480232 F\n0.194794 0.883885 0.480232 F\n0.689091 0.805206 0.480232 F\n0.116115 0.805206 0.980232 F\n0.689091 0.883885 0.980232 F\n0.194794 0.310909 0.980232 F\n0.119156 0.588417 0.450267 F\n0.469260 0.880844 0.450267 F\n0.411583 0.530740 0.450267 F\n0.119156 0.530740 0.950267 F\n0.411583 0.880844 0.950267 F\n0.469260 0.588417 0.950267 F\n0.880844 0.411583 0.549733 F\n0.530740 0.119156 0.549733 F\n0.588417 0.469260 0.549733 F\n0.880844 0.469260 0.049733 F\n0.588417 0.119156 0.049733 F\n0.530740 0.411583 0.049733 F\n0.083530 0.893900 0.657683 F\n0.810369 0.916470 0.657683 F\n0.106100 0.189631 0.657683 F\n0.083530 0.189631 0.157683 F\n0.106100 0.916470 0.157683 F\n0.810369 0.893900 0.157683 F\n0.916470 0.106100 0.342317 F\n0.189631 0.083530 0.342317 F\n0.893900 0.810369 0.342317 F\n0.916470 0.810369 0.842317 F\n0.893900 0.083530 0.842317 F\n0.189631 0.106100 0.842317 F\n0.339457 0.827138 0.636643 F\n0.487681 0.660543 0.636643 F\n0.172862 0.512319 0.636643 F\n0.339457 0.512319 0.136643 F\n0.172862 0.660543 0.136643 F\n0.487681 0.827138 0.136643 F\n0.660543 0.172862 0.363357 F\n0.512319 0.339457 0.363357 F\n0.827138 0.487681 0.363357 F\n0.660543 0.487681 0.863357 F\n0.827138 0.339457 0.863357 F\n0.512319 0.172862 0.863357 F\n",
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"density": 6.365309473078362,
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"volume": 1107.6365084395343,
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"formula_full": "Na6 U12 Fe2 F60",
"formula_reduced": "Na3U6FeF30",
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"spacegroup": 165
},
{
"id": "mp-3151",
"created_at": "2022-09-04T14:39:28.732310Z",
"structure_string": "Li12 Ta4 O16\n1.0\n4.301759 4.295991 0.000000\n-4.301759 4.295991 0.000000\n0.000000 4.260255 8.378257\nLi Ta O\n12 4 16\ndirect\n0.305463 0.057484 0.635563 Li\n0.694537 0.942516 0.364437 Li\n0.057484 0.305463 0.135563 Li\n0.942516 0.694537 0.864437 Li\n0.432354 0.192753 0.885381 Li\n0.807247 0.567646 0.614619 Li\n0.567646 0.807247 0.114619 Li\n0.192753 0.432354 0.385381 Li\n0.644866 0.439006 0.374903 Li\n0.560994 0.355134 0.125097 Li\n0.355134 0.560994 0.625097 Li\n0.439006 0.644866 0.874903 Li\n0.938152 0.219829 0.875211 Ta\n0.780171 0.061848 0.624789 Ta\n0.061848 0.780171 0.124789 Ta\n0.219829 0.938152 0.375211 Ta\n0.052248 0.832985 0.611647 O\n0.832985 0.052248 0.111647 O\n0.167015 0.947752 0.888353 O\n0.947752 0.167015 0.388353 O\n0.288215 0.041675 0.138410 O\n0.958325 0.711785 0.361590 O\n0.711785 0.958325 0.861590 O\n0.041675 0.288215 0.638410 O\n0.578504 0.301366 0.617546 O\n0.698634 0.421496 0.882454 O\n0.421496 0.698634 0.382454 O\n0.301366 0.578504 0.117546 O\n0.821364 0.571863 0.132464 O\n0.428137 0.178636 0.367536 O\n0.178636 0.428137 0.867536 O\n0.571863 0.821364 0.632464 O\n",
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"volume": 309.6657064229451,
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"formula_full": "Li12 Ta4 O16",
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{
"id": "mp-571582",
"created_at": "2022-09-04T14:39:28.723616Z",
"structure_string": "Tl4 Hg12 Sb8 Br12\n1.0\n6.763563 0.000000 0.000000\n0.000000 13.485345 0.000000\n0.000000 0.000000 13.518030\nTl Hg Sb Br\n4 12 8 12\ndirect\n0.998122 0.750000 0.757528 Tl\n0.001878 0.750000 0.257528 Tl\n0.998122 0.250000 0.742472 Tl\n0.001878 0.250000 0.242472 Tl\n0.467056 0.000000 0.750000 Hg\n0.535682 0.750000 0.013243 Hg\n0.467056 0.500000 0.750000 Hg\n0.532944 0.000000 0.250000 Hg\n0.464318 0.250000 0.986757 Hg\n0.000000 0.500000 0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.535682 0.250000 0.486757 Hg\n0.464318 0.750000 0.513243 Hg\n0.532944 0.500000 0.250000 Hg\n0.000000 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.371706 0.943654 0.559865 Sb\n0.628294 0.943654 0.059865 Sb\n0.371706 0.556346 0.559865 Sb\n0.628294 0.556346 0.059865 Sb\n0.371706 0.443654 0.940135 Sb\n0.371706 0.056346 0.940135 Sb\n0.628294 0.443654 0.440135 Sb\n0.628294 0.056346 0.440135 Sb\n0.532898 0.750000 0.797483 Br\n0.532898 0.250000 0.702517 Br\n0.896874 0.250000 0.990598 Br\n0.898793 0.000000 0.750000 Br\n0.467102 0.750000 0.297483 Br\n0.898793 0.500000 0.750000 Br\n0.103126 0.750000 0.009402 Br\n0.101207 0.500000 0.250000 Br\n0.896874 0.750000 0.509402 Br\n0.101207 0.000000 0.250000 Br\n0.103126 0.250000 0.490598 Br\n0.467102 0.250000 0.202517 Br\n",
"nsites": 36,
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"elements": [
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"formula_full": "Tl4 Hg12 Sb8 Br12",
"formula_reduced": "TlHg3Sb2Br3",
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"energy": -88.19193337,
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"updated_at": "2021-11-28T01:34:25.254000Z",
"spacegroup": 57
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{
"id": "mp-1520433",
"created_at": "2022-09-04T14:39:28.723433Z",
"structure_string": "Sr1 Eu1 Mn4 O12\n1.0\n5.838960 -0.000000 0.000000\n-0.000000 5.838960 -0.000000\n0.000000 -0.000000 8.301047\nSr Eu Mn O\n1 1 4 12\ndirect\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Eu\n0.000000 0.500000 0.747713 Mn\n0.000000 0.500000 0.252287 Mn\n0.500000 0.000000 0.747713 Mn\n0.500000 -0.000000 0.252287 Mn\n0.253290 0.253290 0.753736 O\n0.253290 0.253290 0.246264 O\n0.746710 0.746710 0.753736 O\n0.746710 0.746710 0.246264 O\n0.746710 0.253290 0.753736 O\n0.746710 0.253290 0.246264 O\n0.253290 0.746710 0.753736 O\n0.253290 0.746710 0.246264 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 -0.000000 0.500000 O\n0.500000 -0.000000 0.000000 O\n",
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"elements": [
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"density": 3.8216035030935513,
"density_atomic": 0.06360168653709382,
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"volume_molar": 9.468523694710145,
"formula_full": "Sr1 Eu1 Mn4 O12",
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{
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"created_at": "2022-09-04T14:39:28.719675Z",
"structure_string": "Cs12 Sb4 H8 S16 O4\n1.0\n10.206407 0.000000 0.000000\n0.000000 10.026535 0.000000\n0.000000 9.650728 13.169427\nCs Sb H S O\n12 4 8 16 4\ndirect\n0.368913 0.898655 0.203487 Cs\n0.868913 0.101345 0.296513 Cs\n0.631087 0.101345 0.796513 Cs\n0.131087 0.898655 0.703487 Cs\n0.078354 0.716019 0.046804 Cs\n0.578354 0.283981 0.453196 Cs\n0.921646 0.283981 0.953196 Cs\n0.421646 0.716019 0.546804 Cs\n0.083557 0.423495 0.420546 Cs\n0.583557 0.576505 0.079454 Cs\n0.916443 0.576505 0.579454 Cs\n0.416443 0.423495 0.920546 Cs\n0.291948 0.247786 0.274505 Sb\n0.791948 0.752214 0.225495 Sb\n0.708052 0.752214 0.725495 Sb\n0.208052 0.247786 0.774505 Sb\n0.155708 0.870739 0.406627 H\n0.655708 0.129261 0.093373 H\n0.844292 0.129261 0.593373 H\n0.344292 0.870739 0.906627 H\n0.097554 0.814451 0.341825 H\n0.597554 0.185549 0.158175 H\n0.902446 0.185549 0.658175 H\n0.402446 0.814451 0.841825 H\n0.669463 0.928491 0.074189 S\n0.169463 0.071509 0.425811 S\n0.330537 0.071509 0.925811 S\n0.830537 0.928491 0.574189 S\n0.998365 0.880047 0.199758 S\n0.498365 0.119953 0.300242 S\n0.001635 0.119953 0.800242 S\n0.501635 0.880047 0.699758 S\n0.326856 0.503705 0.248410 S\n0.826856 0.496295 0.251590 S\n0.673144 0.496295 0.751590 S\n0.173144 0.503705 0.748410 S\n0.183123 0.283874 0.135863 S\n0.683123 0.716126 0.364137 S\n0.816877 0.716126 0.864137 S\n0.316877 0.283874 0.635863 S\n0.149045 0.773849 0.404090 O\n0.649045 0.226151 0.095910 O\n0.850955 0.226151 0.595910 O\n0.350955 0.773849 0.904090 O\n",
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{
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"structure_string": "Re6 Ru2\n1.0\n2.776610 -4.809229 0.000000\n2.776610 4.809229 0.000000\n0.000000 0.000000 4.426447\nRe Ru\n6 2\ndirect\n0.164293 0.328586 0.250000 Re\n0.671414 0.835707 0.250000 Re\n0.164293 0.835707 0.250000 Re\n0.835707 0.671414 0.750000 Re\n0.328586 0.164293 0.750000 Re\n0.835707 0.164293 0.750000 Re\n0.333333 0.666667 0.750000 Ru\n0.666667 0.333333 0.250000 Ru\n",
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{
"id": "mp-1235263",
"created_at": "2022-09-04T14:39:28.719042Z",
"structure_string": "Li1 Co5 Sb1 O8\n1.0\n5.555887 -0.086533 3.091190\n1.770648 5.042401 3.091150\n0.000025 -0.000032 6.182323\nLi Co Sb O\n1 5 1 8\ndirect\n0.406104 0.364751 0.364573 Li\n0.094705 0.135625 0.134835 Co\n0.501249 0.516257 0.516909 Co\n0.501249 0.516266 0.965585 Co\n0.505139 0.965432 0.514712 Co\n0.898225 0.867145 0.867312 Co\n0.982982 0.505148 0.505933 Sb\n0.235947 0.272227 0.270924 O\n0.236628 0.720864 0.271256 O\n0.235938 0.272229 0.720904 O\n0.722288 0.258128 0.259796 O\n0.277455 0.741838 0.740356 O\n0.757922 0.276050 0.733014 O\n0.759586 0.731518 0.276323 O\n0.759583 0.731523 0.732568 O\n",
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{
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"structure_string": "Li8 Fe3 Co5 O16\n1.0\n2.895977 0.000000 0.000000\n0.000000 5.087324 0.000000\n0.000000 1.524279 18.888773\nLi Fe Co O\n8 3 5 16\ndirect\n0.500000 0.374984 0.872210 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.625016 0.127790 Li\n0.000000 0.750691 0.252990 Li\n0.500000 0.875331 0.377870 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.249309 0.747010 Li\n0.500000 0.124669 0.622130 Li\n0.000000 0.870559 0.869402 Fe\n0.000000 0.129441 0.130598 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.254081 0.255527 Co\n0.000000 0.375944 0.377792 Co\n0.000000 0.624056 0.622208 Co\n0.500000 0.745919 0.744473 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.300166 0.066582 O\n0.000000 0.419353 0.197795 O\n0.000000 0.343380 0.558425 O\n0.000000 0.580647 0.802205 O\n0.500000 0.530861 0.319645 O\n0.500000 0.469139 0.680355 O\n0.500000 0.699834 0.933418 O\n0.000000 0.656620 0.441575 O\n0.000000 0.827354 0.063539 O\n0.500000 0.780683 0.563802 O\n0.500000 0.040020 0.806578 O\n0.500000 0.959980 0.193422 O\n0.000000 0.902194 0.686321 O\n0.000000 0.172646 0.936461 O\n0.000000 0.097806 0.313679 O\n0.500000 0.219317 0.436198 O\n",
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