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{
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"results": [
{
"id": "mp-1228273",
"created_at": "2022-09-04T14:39:35.011507Z",
"structure_string": "Ba6 Na2 Ir2 Ru2 O18\n1.0\n2.988584 -5.176379 0.000000\n2.988584 5.176379 0.000000\n0.000000 0.000000 14.487637\nBa Na Ir Ru O\n6 2 2 2 18\ndirect\n0.000000 0.000000 0.749575 Ba\n0.000000 0.000000 0.249575 Ba\n0.666667 0.333333 0.412372 Ba\n0.333333 0.666667 0.589324 Ba\n0.333333 0.666667 0.912372 Ba\n0.666667 0.333333 0.089324 Ba\n0.000000 0.000000 0.499986 Na\n0.000000 0.000000 0.999986 Na\n0.666667 0.333333 0.664981 Ir\n0.333333 0.666667 0.164981 Ir\n0.333333 0.666667 0.339025 Ru\n0.666667 0.333333 0.839025 Ru\n0.820226 0.640452 0.908605 O\n0.820226 0.179774 0.908605 O\n0.359548 0.179774 0.908605 O\n0.180214 0.360428 0.091122 O\n0.180214 0.819786 0.091122 O\n0.639572 0.819786 0.091122 O\n0.179774 0.359548 0.408605 O\n0.179774 0.820226 0.408605 O\n0.640452 0.820226 0.408605 O\n0.819786 0.639572 0.591122 O\n0.819786 0.180214 0.591122 O\n0.360428 0.180214 0.591122 O\n0.508123 0.016247 0.748531 O\n0.508123 0.491877 0.748531 O\n0.983753 0.491877 0.748531 O\n0.491877 0.983753 0.248531 O\n0.491877 0.508123 0.248531 O\n0.016247 0.508123 0.248531 O\n",
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"formula_full": "Ba6 Na2 Ir2 Ru2 O18",
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"spacegroup": 186
},
{
"id": "mp-720849",
"created_at": "2022-09-04T14:39:35.035040Z",
"structure_string": "Na8 H24 Pt4 C16 N16 O12\n1.0\n7.371481 0.000000 0.000000\n0.803910 9.076896 0.000000\n0.730333 0.183287 15.487910\nNa H Pt C N O\n8 24 4 16 16 12\ndirect\n0.457009 0.755011 0.754827 Na\n0.542991 0.244989 0.245173 Na\n0.760627 0.433454 0.807758 Na\n0.239373 0.566546 0.192242 Na\n0.693049 0.072062 0.688372 Na\n0.306951 0.927938 0.311628 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.536109 0.636527 0.931075 H\n0.463891 0.363473 0.068925 H\n0.416175 0.523163 0.898062 H\n0.583825 0.476837 0.101938 H\n0.070507 0.599902 0.815665 H\n0.929493 0.400098 0.184335 H\n0.915758 0.709553 0.852828 H\n0.084242 0.290447 0.147172 H\n0.568541 0.650069 0.272867 H\n0.431459 0.349931 0.727133 H\n0.556844 0.736208 0.188960 H\n0.443156 0.263792 0.811040 H\n0.983988 0.762609 0.312556 H\n0.016012 0.237391 0.687444 H\n0.985633 0.842118 0.225160 H\n0.014367 0.157882 0.774840 H\n0.514177 0.864143 0.577130 H\n0.485823 0.135857 0.422870 H\n0.373925 0.985142 0.614193 H\n0.626075 0.014858 0.385807 H\n0.906353 0.793905 0.649489 H\n0.093647 0.206095 0.350511 H\n0.035917 0.896386 0.688200 H\n0.964083 0.103614 0.311800 H\n0.246284 0.012214 0.987174 Pt\n0.753716 0.987786 0.012826 Pt\n0.247900 0.487071 0.516850 Pt\n0.752100 0.512929 0.483150 Pt\n0.272934 0.220693 0.952795 C\n0.727066 0.779307 0.047205 C\n0.218608 0.805581 0.024623 C\n0.781392 0.194419 0.975377 C\n0.198443 0.963831 0.865899 C\n0.801557 0.036169 0.134101 C\n0.296495 0.058873 0.107963 C\n0.703505 0.941127 0.892037 C\n0.235761 0.542545 0.640413 C\n0.764239 0.457455 0.359587 C\n0.267304 0.431884 0.393513 C\n0.732696 0.568116 0.606487 C\n0.230633 0.277958 0.551846 C\n0.769367 0.722042 0.448154 C\n0.260812 0.695758 0.480369 C\n0.739188 0.304242 0.519631 C\n0.288853 0.344660 0.934100 N\n0.711147 0.655340 0.065900 N\n0.200092 0.685124 0.049077 N\n0.799908 0.314876 0.950923 N\n0.171603 0.935758 0.794079 N\n0.828397 0.064242 0.205921 N\n0.328005 0.086366 0.179184 N\n0.671995 0.913634 0.820816 N\n0.232952 0.572642 0.713928 N\n0.767048 0.427358 0.286072 N\n0.284172 0.399196 0.320437 N\n0.715828 0.600804 0.679563 N\n0.217366 0.154860 0.573182 N\n0.782634 0.845140 0.426818 N\n0.264145 0.818390 0.456422 N\n0.735855 0.181610 0.543578 N\n0.505138 0.592058 0.877564 O\n0.494862 0.407942 0.122436 O\n0.966472 0.607441 0.858430 O\n0.033528 0.392559 0.141570 O\n0.485718 0.720156 0.242745 O\n0.514282 0.279844 0.757255 O\n0.060949 0.772571 0.260456 O\n0.939051 0.227429 0.739544 O\n0.476778 0.914605 0.630617 O\n0.523222 0.085395 0.369383 O\n0.947917 0.892348 0.642457 O\n0.052083 0.107652 0.357543 O\n",
"nsites": 80,
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"elements": [
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"Pt",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Na-O-Pt",
"density": 2.5585377259539617,
"density_atomic": 0.07719782432618136,
"volume": 1036.298635334316,
"volume_molar": 7.800920314223951,
"formula_full": "Na8 H24 Pt4 C16 N16 O12",
"formula_reduced": "Na2H6PtC4N4O3",
"formula_anonymous": "AB2C3D4E4F6",
"energy": -513.4671527200001,
"energy_per_atom": -6.4183394090000006,
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"updated_at": "2021-11-28T01:34:44.318000Z",
"spacegroup": 2
},
{
"id": "mp-862668",
"created_at": "2022-09-04T14:39:35.089586Z",
"structure_string": "Ce2 Hg6\n1.0\n3.435208 -5.949955 0.000000\n3.435208 5.949955 0.000000\n0.000000 0.000000 5.061236\nCe Hg\n2 6\ndirect\n0.333333 0.666667 0.250000 Ce\n0.666667 0.333333 0.750000 Ce\n0.836066 0.163934 0.250000 Hg\n0.836066 0.672131 0.250000 Hg\n0.327869 0.163934 0.250000 Hg\n0.163934 0.836066 0.750000 Hg\n0.163934 0.327869 0.750000 Hg\n0.672131 0.836066 0.750000 Hg\n",
"nsites": 8,
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"elements": [
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"density": 11.908661891760701,
"density_atomic": 0.03866666210184002,
"volume": 206.89657614949147,
"volume_molar": 15.574503804178706,
"formula_full": "Ce2 Hg6",
"formula_reduced": "CeHg3",
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"updated_at": "2021-11-28T01:34:39.611000Z",
"spacegroup": 194
},
{
"id": "mp-558576",
"created_at": "2022-09-04T14:39:35.113979Z",
"structure_string": "Re4 Sb4 O8 F32\n1.0\n10.410419 0.000000 0.000000\n0.000000 5.762133 0.000000\n0.000000 2.184198 12.738061\nRe Sb O F\n4 4 8 32\ndirect\n0.739422 0.666538 0.214404 Re\n0.239422 0.333462 0.285596 Re\n0.260578 0.333462 0.785596 Re\n0.760578 0.666538 0.714404 Re\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.599236 0.523277 0.247865 O\n0.330163 0.406935 0.175984 O\n0.830163 0.593065 0.324016 O\n0.400764 0.476723 0.752135 O\n0.169837 0.406935 0.675984 O\n0.669837 0.593065 0.824016 O\n0.099236 0.476723 0.252135 O\n0.900764 0.523277 0.747865 O\n0.846200 0.810034 0.555747 F\n0.925954 0.271280 0.539724 F\n0.140441 0.808222 0.053407 F\n0.574046 0.271280 0.039724 F\n0.600089 0.884656 0.631298 F\n0.078917 0.926864 0.634011 F\n0.690065 0.467860 0.631033 F\n0.399911 0.115344 0.368702 F\n0.346200 0.189966 0.944253 F\n0.421083 0.926864 0.134011 F\n0.806253 0.970528 0.729376 F\n0.306253 0.029472 0.770624 F\n0.693747 0.970528 0.229376 F\n0.359559 0.808222 0.553407 F\n0.425954 0.728720 0.960276 F\n0.933185 0.753013 0.936082 F\n0.100089 0.115344 0.868702 F\n0.309935 0.532140 0.368967 F\n0.066815 0.246987 0.063918 F\n0.193747 0.029472 0.270624 F\n0.640441 0.191778 0.446593 F\n0.566815 0.753013 0.436082 F\n0.578917 0.073136 0.865989 F\n0.433185 0.246987 0.563918 F\n0.921083 0.073136 0.365989 F\n0.809935 0.467860 0.131033 F\n0.190065 0.532140 0.868967 F\n0.653800 0.810034 0.055747 F\n0.899911 0.884656 0.131298 F\n0.859559 0.191778 0.946593 F\n0.153800 0.189966 0.444253 F\n0.074046 0.728720 0.460276 F\n",
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"volume": 764.1081150455052,
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"formula_full": "Re4 Sb4 O8 F32",
"formula_reduced": "ReSb(OF4)2",
"formula_anonymous": "ABC2D8",
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"spacegroup": 14
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{
"id": "mp-755",
"created_at": "2022-09-04T14:39:35.120721Z",
"structure_string": "Co4 Sb8\n1.0\n6.412727 0.000000 0.000000\n0.000000 6.536385 0.000000\n0.000000 3.006997 5.851548\nCo Sb\n4 8\ndirect\n0.000745 0.270549 0.717342 Co\n0.500745 0.729451 0.782658 Co\n0.999255 0.729451 0.282658 Co\n0.499255 0.270549 0.217342 Co\n0.644381 0.348576 0.833618 Sb\n0.144381 0.651424 0.666382 Sb\n0.355619 0.651424 0.166382 Sb\n0.855619 0.348576 0.333618 Sb\n0.359701 0.147008 0.629806 Sb\n0.859701 0.852992 0.870194 Sb\n0.640299 0.852992 0.370194 Sb\n0.140299 0.147008 0.129806 Sb\n",
"nsites": 12,
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"density": 8.190607545212991,
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"formula_full": "Co4 Sb8",
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{
"id": "mp-1188020",
"created_at": "2022-09-04T14:39:35.127282Z",
"structure_string": "Zr2 Tc1 Ni1\n1.0\n0.000000 3.267281 3.267281\n3.267281 0.000000 3.267281\n3.267281 3.267281 0.000000\nZr Tc Ni\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Zr\n0.750000 0.750000 0.750000 Zr\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 Ni\n",
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{
"id": "mp-12128",
"created_at": "2022-09-04T14:39:35.165528Z",
"structure_string": "Li2 Mg1 In1\n1.0\n0.000000 3.359504 3.359504\n3.359504 0.000000 3.359504\n3.359504 3.359504 0.000000\nLi Mg In\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
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"elements": [
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],
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"density": 3.3504198840754307,
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"volume": 75.8325191098385,
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"formula_full": "Li2 Mg1 In1",
"formula_reduced": "Li2MgIn",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:25.039000Z",
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{
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