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{
"id": "mp-1017272",
"created_at": "2022-09-04T14:43:07.734555Z",
"structure_string": "Hf2 Mg12 B2\n1.0\n4.801029 0.000000 0.000000\n0.000000 5.644033 0.000000\n0.000000 0.000000 11.458628\nHf Mg B\n2 12 2\ndirect\n0.500000 0.500000 0.183162 Hf\n0.500000 0.000000 0.683162 Hf\n0.500000 0.249808 0.433650 Mg\n0.500000 0.750192 0.433650 Mg\n0.000000 0.750149 0.078177 Mg\n0.000000 0.249851 0.078177 Mg\n0.000000 0.000000 0.302948 Mg\n0.000000 0.500000 0.336322 Mg\n0.500000 0.749808 0.933650 Mg\n0.500000 0.250192 0.933650 Mg\n0.000000 0.250149 0.578177 Mg\n0.000000 0.749851 0.578177 Mg\n0.000000 0.500000 0.802948 Mg\n0.000000 0.000000 0.836322 Mg\n0.500000 0.000000 0.153909 B\n0.500000 0.500000 0.653909 B\n",
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{
"id": "mp-753570",
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"structure_string": "Li2 Mn7 F16\n1.0\n9.016535 -3.258856 0.000000\n9.016535 3.258856 0.000000\n7.838683 0.000000 5.520244\nLi Mn F\n2 7 16\ndirect\n0.665964 0.665964 0.665964 Li\n0.334036 0.334036 0.334036 Li\n0.000000 0.000000 0.000000 Mn\n0.110753 0.479582 0.745382 Mn\n0.520418 0.254618 0.889247 Mn\n0.254618 0.889247 0.520418 Mn\n0.745382 0.110753 0.479582 Mn\n0.479582 0.745382 0.110753 Mn\n0.889247 0.520418 0.254618 Mn\n0.762584 0.762584 0.762584 F\n0.005097 0.347697 0.754637 F\n0.153986 0.594851 0.840858 F\n0.405149 0.159142 0.846014 F\n0.652303 0.245363 0.994903 F\n0.245363 0.994903 0.652303 F\n0.159142 0.846014 0.405149 F\n0.583649 0.583649 0.583649 F\n0.416351 0.416351 0.416351 F\n0.840858 0.153986 0.594851 F\n0.754637 0.005097 0.347697 F\n0.347697 0.754637 0.005097 F\n0.594851 0.840858 0.153986 F\n0.846014 0.405149 0.159142 F\n0.994903 0.652303 0.245363 F\n0.237416 0.237416 0.237416 F\n",
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"formula_full": "Li2 Mn7 F16",
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},
{
"id": "mp-1516450",
"created_at": "2022-09-04T14:43:07.739478Z",
"structure_string": "Eu1 Mn1 Nb1 Sn1 O6\n1.0\n0.000000 -4.043378 -4.043378\n4.043378 -0.000000 -4.043378\n4.043378 -4.043378 0.000000\nEu Mn Nb Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 -0.000000 Mn\n0.500000 0.500000 0.500000 Nb\n0.250000 0.250000 0.250000 Sn\n0.747550 0.252450 0.252450 O\n0.252450 0.747550 0.747550 O\n0.747550 0.252450 0.747550 O\n0.252450 0.747550 0.252450 O\n0.747550 0.747550 0.252450 O\n0.252450 0.252450 0.747550 O\n",
"nsites": 10,
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"volume_molar": 7.961848864581915,
"formula_full": "Eu1 Mn1 Nb1 Sn1 O6",
"formula_reduced": "EuMnNbSnO6",
"formula_anonymous": "ABCDE6",
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"spacegroup": 216
},
{
"id": "mp-1521105",
"created_at": "2022-09-04T14:43:07.744881Z",
"structure_string": "Ba2 Sr2 Ce2 Zr2 O12\n1.0\n6.068171 -0.011540 -0.007640\n-0.012674 6.092711 -0.008665\n-0.011426 -0.012872 8.582975\nBa Sr Ce Zr O\n2 2 2 2 12\ndirect\n0.505711 0.524010 0.249886 Ba\n0.494289 0.475990 0.750114 Ba\n0.994372 0.031034 0.251299 Sr\n0.005628 0.968966 0.748701 Sr\n0.000000 0.500000 -0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.500000 0.000000 -0.000000 Zr\n0.000000 0.500000 0.500000 Zr\n0.221205 0.205875 0.953500 O\n0.274984 0.711419 0.534253 O\n0.778795 0.794125 0.046500 O\n0.725016 0.288581 0.465747 O\n0.290242 0.724227 0.963873 O\n0.203397 0.218481 0.544700 O\n0.709758 0.275773 0.036127 O\n0.796603 0.781519 0.455300 O\n0.413308 0.993271 0.242187 O\n0.066635 0.464772 0.257531 O\n0.586692 0.006729 0.757813 O\n0.933365 0.535228 0.742469 O\n",
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"formula_full": "Ba2 Sr2 Ce2 Zr2 O12",
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"spacegroup": 2
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{
"id": "mp-1234736",
"created_at": "2022-09-04T14:43:08.173656Z",
"structure_string": "Ba2 Mg1 Fe2 B2 P4 O18\n1.0\n5.288863 -0.008926 0.946859\n0.326546 8.284922 0.093517\n-0.070506 -0.028181 8.286156\nBa Mg Fe B P O\n2 1 2 2 4 18\ndirect\n0.259995 0.697376 0.897947 Ba\n0.702751 0.322299 0.132559 Ba\n0.242942 0.216512 0.817393 Mg\n0.720787 0.802812 0.215486 Fe\n0.502831 0.021428 0.512213 Fe\n0.864495 0.747511 0.560211 B\n0.096906 0.265806 0.473097 B\n0.776877 0.438491 0.716959 P\n0.180706 0.573862 0.314001 P\n0.764027 0.951703 0.828698 P\n0.205734 0.070165 0.201622 P\n0.528433 0.386752 0.820921 O\n0.428092 0.624571 0.208614 O\n0.965931 0.579159 0.211256 O\n0.991944 0.432342 0.819516 O\n0.845738 0.333153 0.558554 O\n0.110530 0.678177 0.472874 O\n0.717174 0.616075 0.662470 O\n0.240142 0.396921 0.369187 O\n0.900240 0.095576 0.877459 O\n0.088450 0.918918 0.151161 O\n0.507140 0.998576 0.773437 O\n0.467542 0.036406 0.256534 O\n0.714495 0.821551 0.965367 O\n0.241404 0.201919 0.066661 O\n0.946265 0.862292 0.681729 O\n0.015253 0.149115 0.352026 O\n0.708042 0.823118 0.459633 O\n0.252636 0.195224 0.575541 O\n",
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"density": 3.854529268674842,
"density_atomic": 0.07974398294543608,
"volume": 363.6638016920088,
"volume_molar": 7.551843458986218,
"formula_full": "Ba2 Mg1 Fe2 B2 P4 O18",
"formula_reduced": "Ba2MgFe2B2(P2O9)2",
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{
"id": "mp-1234172",
"created_at": "2022-09-04T14:43:07.729487Z",
"structure_string": "Ca1 Nb2 Te4 Cl10 O1\n1.0\n7.131175 -0.199304 0.334905\n2.230481 8.706240 1.446249\n-0.342855 0.009871 9.506304\nCa Nb Te Cl O\n1 2 4 10 1\ndirect\n0.648639 0.351295 0.985362 Ca\n0.505963 0.655256 0.633985 Nb\n0.478138 0.366753 0.385046 Nb\n0.189294 0.900948 0.157127 Te\n0.115936 0.169928 0.965255 Te\n0.896638 0.808820 0.029125 Te\n0.849743 0.059252 0.816114 Te\n0.460298 0.195453 0.180287 Cl\n0.342674 0.498118 0.820630 Cl\n0.790961 0.213902 0.425313 Cl\n0.177604 0.517790 0.284703 Cl\n0.629160 0.525712 0.188848 Cl\n0.336392 0.200752 0.536130 Cl\n0.810776 0.473231 0.743250 Cl\n0.681942 0.783457 0.472772 Cl\n0.204334 0.796416 0.559110 Cl\n0.539397 0.811079 0.813425 Cl\n0.499519 0.500409 0.510660 O\n",
"nsites": 18,
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"volume": 595.4357857257523,
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"formula_full": "Ca1 Nb2 Te4 Cl10 O1",
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{
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"created_at": "2022-09-04T14:43:07.734699Z",
"structure_string": "Cr4 S4 O16\n1.0\n4.978462 0.000000 0.000000\n0.000000 8.647382 0.000000\n0.000000 0.000000 7.121223\nCr S O\n4 4 16\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.034687 0.682277 0.250000 S\n0.465313 0.182277 0.250000 S\n0.534687 0.817723 0.750000 S\n0.965313 0.317723 0.750000 S\n0.046398 0.859228 0.250000 O\n0.172204 0.629660 0.077318 O\n0.172204 0.629660 0.422682 O\n0.252179 0.866948 0.750000 O\n0.247821 0.366948 0.750000 O\n0.327796 0.129660 0.077318 O\n0.327796 0.129660 0.422682 O\n0.453602 0.359228 0.250000 O\n0.546398 0.640772 0.750000 O\n0.672204 0.870340 0.577318 O\n0.672204 0.870340 0.922682 O\n0.752179 0.633052 0.250000 O\n0.747821 0.133052 0.250000 O\n0.827796 0.370340 0.577318 O\n0.827796 0.370340 0.922682 O\n0.953602 0.140772 0.750000 O\n",
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{
"id": "mp-1188392",
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"structure_string": "Li4 In4 S8\n1.0\n6.555235 0.000000 0.000000\n0.000000 7.016093 0.000000\n0.000000 0.000000 8.155499\nLi In S\n4 4 8\ndirect\n0.570835 0.588966 0.116471 Li\n0.070835 0.411034 0.883529 Li\n0.070835 0.911034 0.616471 Li\n0.570835 0.088966 0.383529 Li\n0.062748 0.918738 0.124313 In\n0.562748 0.081262 0.875687 In\n0.562748 0.581262 0.624313 In\n0.062748 0.418738 0.375687 In\n0.192381 0.084675 0.374562 S\n0.692381 0.915325 0.625438 S\n0.692381 0.415325 0.874562 S\n0.192381 0.584675 0.125438 S\n0.681236 0.921621 0.131384 S\n0.181236 0.078379 0.868616 S\n0.181236 0.578379 0.631384 S\n0.681236 0.421621 0.368616 S\n",
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"formula_full": "Li4 In4 S8",
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{
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"created_at": "2022-09-04T14:43:07.742417Z",
"structure_string": "Cs2 Sm2 O4\n1.0\n1.826553 -3.163682 0.000000\n1.826553 3.163682 0.000000\n0.000000 0.000000 13.835967\nCs Sm O\n2 2 4\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.084080 O\n0.666667 0.333333 0.584079 O\n0.333333 0.666667 0.415921 O\n0.666667 0.333333 0.915921 O\n",
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{
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},
{
"id": "mp-1215180",
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"structure_string": "Zr1 Ti1 N2\n1.0\n3.158743 0.000000 0.000000\n0.000000 3.158743 0.000000\n0.000000 0.000000 4.459663\nZr Ti N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 N\n",
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"density_atomic": 0.08989372238377152,
"volume": 44.49698926609494,
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"formula_full": "Zr1 Ti1 N2",
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},
{
"id": "mp-626279",
"created_at": "2022-09-04T14:43:07.795919Z",
"structure_string": "Ca2 H32 O20\n1.0\n6.151125 0.000000 0.000000\n0.025254 6.307383 0.000000\n0.228762 0.086018 10.951194\nCa H O\n2 32 20\ndirect\n0.023571 0.003932 0.742223 Ca\n0.991226 0.003023 0.246195 Ca\n0.391653 0.284908 0.642739 H\n0.310200 0.145649 0.529229 H\n0.634820 0.740921 0.652413 H\n0.569782 0.978491 0.626770 H\n0.279317 0.617368 0.646196 H\n0.134925 0.699035 0.533107 H\n0.724646 0.386157 0.652730 H\n0.970259 0.453382 0.626697 H\n0.433848 0.969435 0.127928 H\n0.366310 0.729287 0.141332 H\n0.609571 0.269460 0.144618 H\n0.692914 0.129932 0.032448 H\n0.145357 0.287811 0.039913 H\n0.271350 0.387330 0.151016 H\n0.718137 0.616645 0.138109 H\n0.966562 0.553275 0.125413 H\n0.610261 0.725757 0.346736 H\n0.696314 0.861288 0.459383 H\n0.375086 0.275340 0.350058 H\n0.439129 0.033211 0.366978 H\n0.859383 0.305980 0.460980 H\n0.721496 0.388300 0.347582 H\n0.272293 0.623386 0.349792 H\n0.025786 0.560609 0.366630 H\n0.577530 0.030008 0.865212 H\n0.609587 0.278627 0.855769 H\n0.401895 0.719280 0.851106 H\n0.310911 0.878756 0.951059 H\n0.906243 0.591933 0.833475 H\n0.875600 0.706440 0.962476 H\n0.277755 0.378243 0.847377 H\n0.999789 0.339625 0.890177 H\n0.493086 0.500920 0.686875 O\n0.493757 0.502097 0.177675 O\n0.495867 0.503226 0.314062 O\n0.457769 0.478748 0.821490 O\n0.333272 0.138983 0.619365 O\n0.696476 0.878571 0.621057 O\n0.131428 0.682032 0.623955 O\n0.872972 0.326593 0.627431 O\n0.304890 0.874454 0.121613 O\n0.671614 0.124591 0.123581 O\n0.126115 0.320708 0.128746 O\n0.867289 0.678293 0.115944 O\n0.672078 0.869728 0.369649 O\n0.311400 0.131651 0.372716 O\n0.867228 0.322807 0.370678 O\n0.123698 0.685911 0.372743 O\n0.692308 0.142153 0.874895 O\n0.353993 0.873122 0.863513 O\n0.887234 0.729568 0.871777 O\n0.139947 0.269267 0.883285 O\n",
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]
}