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{
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{
"id": "mp-643052",
"created_at": "2022-09-04T14:40:21.077866Z",
"structure_string": "Cu1 H6 N4 O4\n1.0\n4.447141 0.000000 0.000000\n0.988873 5.586515 0.000000\n1.441348 0.885032 5.920943\nCu H N O\n1 6 4 4\ndirect\n0.000000 0.000000 0.000000 Cu\n0.869408 0.209302 0.618807 H\n0.130592 0.790698 0.381193 H\n0.865739 0.417798 0.775428 H\n0.134261 0.582202 0.224572 H\n0.798750 0.721837 0.354053 H\n0.201250 0.278163 0.645947 H\n0.605835 0.189322 0.183998 N\n0.394165 0.810678 0.816002 N\n0.020678 0.746088 0.268217 N\n0.979322 0.253912 0.731783 N\n0.641733 0.750577 0.889977 O\n0.358267 0.249423 0.110023 O\n0.620550 0.260752 0.362342 O\n0.379450 0.739248 0.637658 O\n",
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{
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"structure_string": "Li1 Fe5 O5 F1\n1.0\n1.785248 3.087792 0.000000\n-1.785248 3.087792 0.000000\n0.000000 0.013253 13.413392\nLi Fe O F\n1 5 5 1\ndirect\n0.330183 0.330183 0.015959 Li\n0.334587 0.334587 0.688113 Fe\n0.332777 0.332777 0.350641 Fe\n0.657877 0.657877 0.519714 Fe\n0.670963 0.670963 0.853818 Fe\n0.656159 0.656159 0.185458 Fe\n0.335238 0.335238 0.520774 O\n0.333726 0.333726 0.181000 O\n0.326574 0.326574 0.860432 O\n0.678469 0.678469 0.688131 O\n0.677896 0.677896 0.353174 O\n0.666150 0.666150 0.019754 F\n",
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"formula_full": "Li1 Fe5 O5 F1",
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"updated_at": "2021-11-28T01:35:03.102000Z",
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},
{
"id": "mp-551675",
"created_at": "2022-09-04T14:40:21.091790Z",
"structure_string": "Li3 U1 O4\n1.0\n-2.246467 2.246467 4.242219\n2.246467 -2.246467 4.242219\n2.246467 2.246467 -4.242219\nLi U O\n3 1 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 U\n0.237655 0.237655 0.000000 O\n0.762345 0.762345 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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"volume": 85.63536688193447,
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"formula_full": "Li3 U1 O4",
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{
"id": "mp-555778",
"created_at": "2022-09-04T14:40:21.095228Z",
"structure_string": "Fe24 Pb2 O38\n1.0\n3.003975 -5.203038 0.000000\n3.003975 5.203038 0.000000\n0.000000 0.000000 23.355158\nFe Pb O\n24 2 38\ndirect\n0.336212 0.168106 0.390774 Fe\n0.666667 0.333333 0.690911 Fe\n0.663788 0.831894 0.609226 Fe\n0.831894 0.168106 0.109226 Fe\n0.831894 0.663788 0.390774 Fe\n0.666667 0.333333 0.972071 Fe\n0.168106 0.831894 0.609226 Fe\n0.333333 0.666667 0.472071 Fe\n0.168106 0.336212 0.609226 Fe\n0.336212 0.168106 0.109226 Fe\n0.333333 0.666667 0.309089 Fe\n0.666667 0.333333 0.809089 Fe\n0.168106 0.336212 0.890774 Fe\n0.000000 0.000000 0.500000 Fe\n0.666667 0.333333 0.527929 Fe\n0.333333 0.666667 0.027929 Fe\n0.831894 0.168106 0.390774 Fe\n0.831894 0.663788 0.109226 Fe\n0.663788 0.831894 0.890774 Fe\n0.000000 0.000000 0.750000 Fe\n0.168106 0.831894 0.890774 Fe\n0.333333 0.666667 0.190911 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.250000 Fe\n0.666667 0.333333 0.250000 Pb\n0.333333 0.666667 0.750000 Pb\n0.844724 0.689448 0.552916 O\n0.009893 0.504947 0.650574 O\n0.495053 0.504947 0.849426 O\n0.844724 0.155276 0.552916 O\n0.666667 0.333333 0.055196 O\n0.504947 0.495053 0.349426 O\n0.633847 0.816924 0.250000 O\n0.495053 0.990107 0.650574 O\n0.366153 0.183076 0.750000 O\n0.310552 0.155276 0.947084 O\n0.310552 0.155276 0.552916 O\n0.689448 0.844724 0.052916 O\n0.155276 0.310552 0.052916 O\n0.504947 0.009893 0.349426 O\n0.333333 0.666667 0.555196 O\n0.183076 0.366153 0.250000 O\n0.000000 0.000000 0.847922 O\n0.183076 0.816924 0.250000 O\n0.000000 0.000000 0.347922 O\n0.844724 0.155276 0.947084 O\n0.504947 0.009893 0.150574 O\n0.009893 0.504947 0.849426 O\n0.816924 0.183076 0.750000 O\n0.000000 0.000000 0.652078 O\n0.666667 0.333333 0.444804 O\n0.333333 0.666667 0.944804 O\n0.504947 0.495053 0.150574 O\n0.495053 0.504947 0.650574 O\n0.816924 0.633847 0.750000 O\n0.990107 0.495053 0.150574 O\n0.689448 0.844724 0.447084 O\n0.495053 0.990107 0.849426 O\n0.155276 0.844724 0.447084 O\n0.155276 0.310552 0.447084 O\n0.155276 0.844724 0.052916 O\n0.000000 0.000000 0.152078 O\n0.990107 0.495053 0.349426 O\n0.844724 0.689448 0.947084 O\n",
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"elements": [
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"chemical_system": "Fe-O-Pb",
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"volume": 730.0727137278556,
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"formula_full": "Fe24 Pb2 O38",
"formula_reduced": "Fe12PbO19",
"formula_anonymous": "AB12C19",
"energy": -501.2178673,
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},
{
"id": "mp-1202797",
"created_at": "2022-09-04T14:40:21.107368Z",
"structure_string": "Ag4 H24 C6 S6 Br4 N12\n1.0\n4.397902 0.000000 -0.627841\n0.000000 8.407144 0.000000\n-1.134407 0.000000 21.983771\nAg H C S Br N\n4 24 6 6 4 12\ndirect\n0.524191 0.442795 0.178259 Ag\n0.475809 0.442795 0.321741 Ag\n0.475809 0.557205 0.821741 Ag\n0.524191 0.557205 0.678259 Ag\n0.822968 0.615081 0.021520 H\n0.177032 0.615081 0.478480 H\n0.177032 0.384919 0.978480 H\n0.822968 0.384919 0.521520 H\n0.020462 0.489448 0.079314 H\n0.979538 0.489448 0.420686 H\n0.979538 0.510552 0.920686 H\n0.020462 0.510552 0.579314 H\n0.856792 0.881677 0.030009 H\n0.143208 0.881677 0.469991 H\n0.143208 0.118323 0.969991 H\n0.856792 0.118323 0.530009 H\n0.099558 0.974025 0.091979 H\n0.900442 0.974025 0.408021 H\n0.900442 0.025975 0.908021 H\n0.099558 0.025975 0.591979 H\n0.185289 0.932612 0.295412 H\n0.814711 0.932612 0.204588 H\n0.814711 0.067388 0.704588 H\n0.185289 0.067388 0.795412 H\n0.305544 0.111112 0.333013 H\n0.694456 0.111112 0.166987 H\n0.694456 0.888888 0.666987 H\n0.305544 0.888888 0.833013 H\n0.085890 0.729163 0.095722 C\n0.914110 0.729163 0.404278 C\n0.914110 0.270837 0.904278 C\n0.085890 0.270837 0.595722 C\n0.000000 0.133245 0.250000 C\n0.000000 0.866755 0.750000 C\n0.327015 0.716726 0.166587 S\n0.672985 0.716726 0.333413 S\n0.672985 0.283274 0.833413 S\n0.327015 0.283274 0.666587 S\n0.000000 0.339896 0.250000 S\n0.000000 0.660103 0.750000 S\n0.432743 0.243573 0.078212 Br\n0.567257 0.243573 0.421788 Br\n0.567257 0.756427 0.921788 Br\n0.432743 0.756427 0.578212 Br\n0.969739 0.601351 0.063129 N\n0.030261 0.601351 0.436871 N\n0.030261 0.398649 0.936871 N\n0.969739 0.398649 0.563129 N\n0.001318 0.872802 0.071866 N\n0.998682 0.872802 0.428134 N\n0.998682 0.127198 0.928134 N\n0.001318 0.127198 0.571866 N\n0.178526 0.053662 0.295444 N\n0.821474 0.053662 0.204556 N\n0.821474 0.946338 0.704556 N\n0.178526 0.946338 0.795444 N\n",
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],
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"formula_full": "Ag4 H24 C6 S6 Br4 N12",
"formula_reduced": "Ag2H12C3S3(BrN3)2",
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"spacegroup": 13
},
{
"id": "mp-33916",
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"structure_string": "Nd2 Cu1 O4\n1.0\n2.821760 2.817759 0.000000\n-2.821760 2.817759 0.000000\n0.000000 2.555004 6.002527\nNd Cu O\n2 1 4\ndirect\n0.344684 0.344684 0.299028 Nd\n0.655316 0.655316 0.700972 Nd\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 O\n0.752599 0.247401 0.500000 O\n0.500000 0.000000 0.000000 O\n0.247401 0.752599 0.500000 O\n",
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"formula_full": "Nd2 Cu1 O4",
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{
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"structure_string": "Yb2 Ga8 Ge4\n1.0\n6.110328 0.000000 0.000000\n0.000000 6.110328 0.000000\n-3.055164 -3.055164 7.550947\nYb Ga Ge\n2 8 4\ndirect\n0.082550 0.582550 0.165101 Yb\n0.582550 0.082550 0.165101 Yb\n0.464111 0.964111 0.505416 Ga\n0.041305 0.541305 0.505416 Ga\n0.964111 0.041305 0.505416 Ga\n0.541305 0.464111 0.505416 Ga\n0.492458 0.492458 0.984915 Ga\n0.992458 0.992458 0.984915 Ga\n0.657479 0.657479 0.314958 Ga\n0.157479 0.157479 0.314958 Ga\n0.745793 0.245793 0.809712 Ge\n0.063918 0.563918 0.809712 Ge\n0.245793 0.063918 0.809712 Ge\n0.563918 0.745793 0.809712 Ge\n",
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{
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"structure_string": "Tl1 In2 Pb1\n1.0\n-5.740145 5.868730 8.893030\n5.740145 -5.868730 8.893030\n5.740145 5.868730 -8.893030\nTl In Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Tl\n0.000000 0.258940 0.258940 In\n0.000000 0.741060 0.741060 In\n0.000000 0.500000 0.500000 Pb\n",
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{
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"structure_string": "Li4 Ti5 Co3 O16\n1.0\n2.927577 5.012179 0.000000\n-2.927577 5.012179 0.000000\n0.000000 0.060902 9.515297\nLi Ti Co O\n4 5 3 16\ndirect\n0.333571 0.333571 0.107771 Li\n0.011362 0.011362 0.008077 Li\n0.004255 0.004255 0.504566 Li\n0.665075 0.665075 0.598104 Li\n0.824707 0.824707 0.273452 Ti\n0.651470 0.161418 0.778883 Ti\n0.333420 0.333420 0.496498 Ti\n0.161418 0.651470 0.778883 Ti\n0.654148 0.654148 0.005817 Ti\n0.172689 0.172689 0.790793 Co\n0.828970 0.343655 0.288054 Co\n0.343655 0.828970 0.288054 Co\n0.666318 0.174640 0.402579 O\n0.483995 0.483995 0.664923 O\n0.339156 0.339156 0.898480 O\n0.003075 0.003075 0.695123 O\n0.003787 0.003787 0.196505 O\n0.174640 0.666318 0.402579 O\n0.499348 0.035660 0.650805 O\n0.035660 0.499348 0.650805 O\n0.833116 0.833116 0.904161 O\n0.168371 0.168371 0.399139 O\n0.964896 0.517127 0.162835 O\n0.517127 0.964896 0.162835 O\n0.666347 0.666347 0.393156 O\n0.819622 0.339930 0.908893 O\n0.521521 0.521521 0.169887 O\n0.339930 0.819622 0.908893 O\n",
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{
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{
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{
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}