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{
"id": "mp-1201408",
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"structure_string": "Cs4 Ga4 B4 P8 H4 O36\n1.0\n8.842982 0.000000 0.000000\n0.000000 9.493910 0.000000\n0.000000 2.446781 9.485678\nCs Ga B P H O\n4 4 4 8 4 36\ndirect\n0.613525 0.696134 0.445310 Cs\n0.113525 0.303866 0.054690 Cs\n0.386475 0.303866 0.554690 Cs\n0.886475 0.696134 0.945310 Cs\n0.156963 0.698986 0.571649 Ga\n0.656963 0.301014 0.928351 Ga\n0.843037 0.301014 0.428351 Ga\n0.343037 0.698986 0.071649 Ga\n0.465489 0.155201 0.196144 B\n0.965489 0.844799 0.303856 B\n0.534511 0.844799 0.803856 B\n0.034511 0.155201 0.696144 B\n0.072677 0.575163 0.299703 P\n0.572677 0.424837 0.200297 P\n0.927323 0.424837 0.700297 P\n0.427323 0.575163 0.799703 P\n0.271834 0.913907 0.284326 P\n0.771834 0.086093 0.215674 P\n0.728166 0.086093 0.715674 P\n0.228166 0.913907 0.784326 P\n0.939275 0.894364 0.499736 H\n0.439275 0.105636 0.000264 H\n0.060725 0.105636 0.500264 H\n0.560725 0.894364 0.999736 H\n0.100485 0.928623 0.239009 O\n0.600485 0.071377 0.260991 O\n0.899515 0.071377 0.760991 O\n0.399515 0.928623 0.739009 O\n0.165893 0.580772 0.430623 O\n0.665893 0.419228 0.069377 O\n0.834107 0.419228 0.569377 O\n0.334107 0.580772 0.930623 O\n0.950505 0.702338 0.271013 O\n0.450505 0.297662 0.228987 O\n0.049495 0.297662 0.728987 O\n0.549495 0.702338 0.771013 O\n0.326567 0.076390 0.249312 O\n0.826567 0.923610 0.250688 O\n0.673433 0.923610 0.750688 O\n0.173433 0.076390 0.749312 O\n0.287164 0.849291 0.442761 O\n0.787164 0.150709 0.057239 O\n0.712836 0.150709 0.557239 O\n0.212836 0.849291 0.942761 O\n0.170260 0.595742 0.166086 O\n0.670260 0.404258 0.333914 O\n0.829740 0.404258 0.833914 O\n0.329740 0.595742 0.666086 O\n0.989334 0.430751 0.311824 O\n0.489334 0.569249 0.188176 O\n0.010666 0.569249 0.688176 O\n0.510666 0.430751 0.811824 O\n0.366101 0.833481 0.196599 O\n0.866101 0.166519 0.303401 O\n0.633899 0.166519 0.803401 O\n0.133899 0.833481 0.696599 O\n0.970140 0.813817 0.461504 O\n0.470140 0.186183 0.038496 O\n0.029860 0.186183 0.538496 O\n0.529860 0.813817 0.961504 O\n",
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"spacegroup": 14
},
{
"id": "mp-510020",
"created_at": "2022-09-04T14:47:01.359312Z",
"structure_string": "Na2 V2 B2 P4 H6 O20\n1.0\n4.198720 5.260185 0.000000\n-4.198720 5.260185 0.000000\n0.000000 4.061586 8.344656\nNa V B P H O\n2 2 2 4 6 20\ndirect\n0.369801 0.630199 0.250000 Na\n0.630199 0.369801 0.750000 Na\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.027617 0.972383 0.750000 B\n0.972383 0.027617 0.250000 B\n0.208292 0.345373 0.676818 P\n0.654627 0.791708 0.823182 P\n0.791708 0.654627 0.323182 P\n0.345373 0.208292 0.176818 P\n0.187343 0.840489 0.924074 H\n0.159511 0.812657 0.575926 H\n0.812657 0.159511 0.075926 H\n0.840489 0.187343 0.424074 H\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.000000 H\n0.066628 0.815020 0.898308 O\n0.184980 0.933372 0.601692 O\n0.933372 0.184980 0.101692 O\n0.815020 0.066628 0.398308 O\n0.220846 0.429466 0.807466 O\n0.570534 0.779154 0.692534 O\n0.779154 0.570534 0.192534 O\n0.429466 0.220846 0.307466 O\n0.031859 0.190010 0.750166 O\n0.809990 0.968141 0.749834 O\n0.968141 0.809990 0.249834 O\n0.190010 0.031859 0.250166 O\n0.770149 0.571480 0.888128 O\n0.428520 0.229851 0.611872 O\n0.229851 0.428520 0.111872 O\n0.571480 0.770149 0.388128 O\n0.138094 0.533267 0.542473 O\n0.466733 0.861906 0.957527 O\n0.861906 0.466733 0.457527 O\n0.533267 0.138094 0.042473 O\n",
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"elements": [
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"formula_full": "Na2 V2 B2 P4 H6 O20",
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"updated_at": "2021-11-28T01:37:44.389000Z",
"spacegroup": 15
},
{
"id": "mp-684996",
"created_at": "2022-09-04T14:47:09.084805Z",
"structure_string": "Ba3 La1 Zn1 Re1 W1 O12\n1.0\n9.400639 -2.869813 0.000000\n9.400639 2.869813 0.000000\n8.524547 0.000000 4.892846\nBa La Zn Re W O\n3 1 1 1 1 12\ndirect\n0.708454 0.708454 0.708454 Ba\n0.291170 0.291170 0.291170 Ba\n0.130965 0.130965 0.130965 Ba\n0.872672 0.872672 0.872672 La\n0.999316 0.999316 0.999316 Zn\n0.422049 0.422049 0.422049 Re\n0.577849 0.577849 0.577849 W\n0.289947 0.784799 0.784799 O\n0.784799 0.289947 0.784799 O\n0.784799 0.784799 0.289947 O\n0.378990 0.378990 0.869296 O\n0.378990 0.869296 0.378990 O\n0.869296 0.378990 0.378990 O\n0.140076 0.616485 0.616485 O\n0.616485 0.140076 0.616485 O\n0.616485 0.616485 0.140076 O\n0.222282 0.222282 0.693094 O\n0.222282 0.693094 0.222282 O\n0.693094 0.222282 0.222282 O\n",
"nsites": 19,
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"elements": [
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"density": 7.411659485636992,
"density_atomic": 0.07196993071074544,
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"formula_full": "Ba3 La1 Zn1 Re1 W1 O12",
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},
{
"id": "mp-1234376",
"created_at": "2022-09-04T14:47:26.549282Z",
"structure_string": "Mg1 Ti3 Fe2 Co1 P6 O24\n1.0\n8.540102 -0.138576 -0.061004\n4.323241 -7.609639 -0.007666\n4.318355 -2.565218 -7.189026\nMg Ti Fe Co P O\n1 3 2 1 6 24\ndirect\n0.478127 0.529676 0.506718 Mg\n0.053965 0.651816 0.653314 Ti\n0.411870 0.869465 0.866309 Ti\n0.929789 0.379479 0.348252 Ti\n0.989297 0.013120 0.989324 Fe\n0.747602 0.140559 0.370016 Fe\n0.550455 0.156684 0.148958 Co\n0.258503 0.261277 0.545272 P\n0.229055 0.965885 0.257613 P\n0.237436 0.560892 0.956866 P\n0.736837 0.470258 0.047671 P\n0.730210 0.055507 0.757968 P\n0.735385 0.753775 0.472204 P\n0.029976 0.121481 0.318888 O\n0.047947 0.524135 0.110042 O\n0.097008 0.317903 0.476922 O\n0.223079 0.105969 0.739876 O\n0.459313 0.196292 0.403335 O\n0.261505 0.424062 0.571269 O\n0.214436 0.947098 0.097234 O\n0.246617 0.771659 0.417953 O\n0.556065 0.622546 0.003339 O\n0.254801 0.582298 0.761113 O\n0.770040 0.265085 0.073941 O\n0.546097 0.012795 0.833530 O\n0.397924 0.014873 0.205658 O\n0.208367 0.758553 0.944090 O\n0.707478 0.452351 0.248280 O\n0.413411 0.407346 0.002060 O\n0.707188 0.242965 0.583679 O\n0.763293 0.075299 0.902660 O\n0.710521 0.604219 0.446693 O\n0.554908 0.822286 0.627472 O\n0.768135 0.921551 0.287080 O\n0.916188 0.668511 0.525371 O\n0.918940 0.512196 0.896704 O\n0.903850 0.898709 0.680894 O\n",
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{
"id": "mp-1196696",
"created_at": "2022-09-04T14:40:36.771635Z",
"structure_string": "Na28 U4 H16 S16 Cl4 O80\n1.0\n0.000276 -5.445248 -0.000155\n10.384094 -2.723227 -2.740815\n10.446955 -2.722230 32.409533\nNa U H S Cl O\n28 4 16 16 4 80\ndirect\n0.000000 -0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.868917 0.750004 0.250000 Na\n0.131083 0.249996 0.750000 Na\n0.628291 0.327930 0.160995 Na\n0.117229 0.172069 0.339011 Na\n0.371709 0.672070 0.839005 Na\n0.882771 0.827931 0.660989 Na\n0.096042 0.381661 0.255519 Na\n0.733206 0.118349 0.244487 Na\n0.903958 0.618339 0.744481 Na\n0.266794 0.881651 0.755513 Na\n0.609392 0.753267 0.004340 Na\n0.366918 0.746754 0.495654 Na\n0.390608 0.246733 0.995660 Na\n0.633082 0.253246 0.504346 Na\n0.048989 0.306914 0.080857 Na\n0.436870 0.193060 0.419125 Na\n0.951011 0.693086 0.919143 Na\n0.563130 0.806940 0.580875 Na\n0.988082 0.789513 0.078303 Na\n0.855875 0.710507 0.421679 Na\n0.011918 0.210487 0.921697 Na\n0.144125 0.289493 0.578321 Na\n0.034614 0.537975 0.157803 Na\n0.730382 0.962035 0.342203 Na\n0.965386 0.462025 0.842197 Na\n0.269618 0.037965 0.657797 Na\n0.369545 0.872005 0.166741 U\n0.408533 0.627997 0.333249 U\n0.630455 0.127995 0.833259 U\n0.591467 0.372003 0.666751 U\n0.874152 0.110719 0.120209 H\n0.105062 0.389282 0.379792 H\n0.125848 0.889281 0.879791 H\n0.894938 0.610718 0.620208 H\n0.191394 0.511525 0.030613 H\n0.733498 0.988502 0.469386 H\n0.808606 0.488475 0.969387 H\n0.266502 0.011498 0.530614 H\n0.445486 0.431886 0.045270 H\n0.922657 0.068106 0.454733 H\n0.554514 0.568114 0.954730 H\n0.077343 0.931894 0.545267 H\n0.646911 0.168349 0.093650 H\n0.908918 0.331647 0.406353 H\n0.353089 0.831651 0.906350 H\n0.091082 0.668353 0.593647 H\n0.429662 0.573438 0.225250 S\n0.228344 0.926572 0.274719 S\n0.570338 0.426562 0.774750 S\n0.771656 0.073428 0.725281 S\n0.196980 0.208247 0.180043 S\n0.585320 0.291736 0.319938 S\n0.803020 0.791753 0.819957 S\n0.414680 0.708264 0.680062 S\n0.576318 0.609230 0.105634 S\n0.291162 0.890805 0.394356 S\n0.423682 0.390770 0.894366 S\n0.708838 0.109195 0.605644 S\n0.452293 0.990759 0.065370 S\n0.508448 0.509226 0.434633 S\n0.547707 0.009241 0.934630 S\n0.491552 0.490774 0.565367 S\n0.135614 0.717227 0.996099 Cl\n0.848988 0.782792 0.503902 Cl\n0.864386 0.282773 0.003901 Cl\n0.151012 0.217208 0.496098 Cl\n0.703452 0.568966 0.223154 O\n0.495566 0.931022 0.276847 O\n0.296548 0.431034 0.776846 O\n0.504434 0.068978 0.723153 O\n0.281861 0.695822 0.207108 O\n0.184753 0.804163 0.292897 O\n0.718139 0.304178 0.792892 O\n0.815247 0.195837 0.707103 O\n0.371693 0.472071 0.204226 O\n0.047960 0.027952 0.295775 O\n0.628307 0.527929 0.795774 O\n0.952040 0.972048 0.704225 O\n0.319678 0.564057 0.266870 O\n0.150642 0.935935 0.233144 O\n0.680322 0.435943 0.733130 O\n0.849358 0.064065 0.766856 O\n0.432496 0.187635 0.200658 O\n0.820735 0.312351 0.299348 O\n0.567504 0.812365 0.799342 O\n0.179265 0.687649 0.700652 O\n0.195042 0.303590 0.146962 O\n0.645623 0.196389 0.353042 O\n0.804958 0.696410 0.853038 O\n0.354377 0.803611 0.646958 O\n0.969838 0.250894 0.207500 O\n0.428263 0.249113 0.292505 O\n0.030162 0.749106 0.792500 O\n0.571737 0.750887 0.707495 O\n0.178113 0.088228 0.163358 O\n0.429624 0.411786 0.336652 O\n0.821887 0.911772 0.836642 O\n0.570376 0.588214 0.663348 O\n0.730472 0.481911 0.116304 O\n0.328670 0.018069 0.383697 O\n0.269528 0.518089 0.883696 O\n0.671330 0.981931 0.616303 O\n0.667308 0.655591 0.067139 O\n0.390075 0.844387 0.432863 O\n0.332692 0.344409 0.932861 O\n0.609925 0.155613 0.567137 O\n0.302691 0.612434 0.107501 O\n0.022641 0.887576 0.392496 O\n0.697309 0.387566 0.892499 O\n0.977359 0.112424 0.607504 O\n0.626923 0.692721 0.136795 O\n0.456500 0.807273 0.363204 O\n0.373077 0.307279 0.863205 O\n0.543500 0.192727 0.636796 O\n0.224566 0.949479 0.057331 O\n0.231337 0.550529 0.442665 O\n0.775434 0.050521 0.942669 O\n0.768663 0.449471 0.557335 O\n0.670818 0.933769 0.038302 O\n0.642884 0.566203 0.461701 O\n0.329182 0.066231 0.961698 O\n0.357116 0.433797 0.538299 O\n0.405923 0.129039 0.062615 O\n0.597587 0.370979 0.437382 O\n0.594077 0.870961 0.937385 O\n0.402413 0.629021 0.562618 O\n0.530849 0.945877 0.106901 O\n0.583647 0.554119 0.393099 O\n0.469151 0.054123 0.893099 O\n0.416353 0.445881 0.606901 O\n0.096985 0.863027 0.141254 O\n0.101194 0.636997 0.358742 O\n0.903015 0.136973 0.858746 O\n0.898806 0.363003 0.641258 O\n0.648086 0.873470 0.192555 O\n0.714087 0.626509 0.307458 O\n0.351914 0.126530 0.807445 O\n0.285913 0.373491 0.692542 O\n0.772493 0.189635 0.109539 O\n0.071693 0.310379 0.390458 O\n0.227507 0.810365 0.890461 O\n0.928307 0.689621 0.609542 O\n0.276191 0.426155 0.039567 O\n0.741923 0.073855 0.460426 O\n0.723809 0.573845 0.960433 O\n0.258077 0.926145 0.539574 O\n",
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"spacegroup": 15
},
{
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{
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"structure_string": "Li4 Mn2 Fe3 Sn1 P6 O24\n1.0\n8.589280 0.000000 0.000000\n3.884875 7.752906 0.000000\n3.899795 2.482514 7.360875\nLi Mn Fe Sn P O\n4 2 3 1 6 24\ndirect\n0.254280 0.649360 0.848097 Li\n0.707931 0.355717 0.151556 Li\n0.357695 0.150741 0.712358 Li\n0.149845 0.706457 0.358435 Li\n0.979763 0.000391 0.994115 Mn\n0.514506 0.501018 0.496200 Mn\n0.849468 0.852320 0.849033 Fe\n0.651735 0.649505 0.644744 Fe\n0.347899 0.343634 0.351387 Fe\n0.148482 0.148167 0.153989 Sn\n0.753799 0.050224 0.450593 P\n0.441696 0.750679 0.050983 P\n0.057883 0.450756 0.756045 P\n0.947088 0.557464 0.253281 P\n0.555564 0.255734 0.945486 P\n0.254851 0.944649 0.558518 P\n0.893652 0.489981 0.705734 O\n0.692185 0.899138 0.477625 O\n0.948756 0.734134 0.086941 O\n0.448119 0.697249 0.902479 O\n0.988957 0.392969 0.192481 O\n0.757882 0.571800 0.397453 O\n0.739330 0.103224 0.922678 O\n0.546655 0.415840 0.765260 O\n0.828631 0.014190 0.594953 O\n0.399307 0.753073 0.574504 O\n0.904665 0.080636 0.248382 O\n0.599836 0.814182 0.003180 O\n0.393953 0.185973 0.990359 O\n0.103312 0.923016 0.746232 O\n0.603631 0.244380 0.426104 O\n0.190897 0.985200 0.397482 O\n0.425585 0.597480 0.243587 O\n0.243841 0.904828 0.087733 O\n0.247786 0.421286 0.602066 O\n0.044601 0.593958 0.820913 O\n0.527511 0.317034 0.099452 O\n0.079759 0.249578 0.909070 O\n0.321288 0.096648 0.527925 O\n0.097373 0.524385 0.325592 O\n",
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"formula_full": "Li4 Mn2 Fe3 Sn1 P6 O24",
"formula_reduced": "Li4Mn2Fe3Sn(PO4)6",
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"updated_at": "2021-11-28T01:37:35.247000Z",
"spacegroup": 1
},
{
"id": "mp-1224736",
"created_at": "2022-09-04T14:46:29.994767Z",
"structure_string": "Mg3 Ni3 B6 P6 H36 O48\n1.0\n6.426857 -7.558094 0.000000\n6.426857 7.558094 0.000000\n-2.461591 0.000000 9.610923\nMg Ni B P H O\n3 3 6 6 36 48\ndirect\n0.500000 0.999126 0.000874 Mg\n0.000874 0.500000 0.999126 Mg\n0.999126 0.000874 0.500000 Mg\n0.501059 0.498940 0.000000 Ni\n0.000000 0.501060 0.498941 Ni\n0.498940 0.000000 0.501060 Ni\n0.810502 0.189498 0.000000 B\n0.000000 0.810502 0.189498 B\n0.189498 0.000000 0.810502 B\n0.500000 0.690124 0.309876 B\n0.309876 0.500000 0.690124 B\n0.690124 0.309876 0.500000 B\n0.188819 0.811181 0.000000 P\n0.000000 0.188819 0.811181 P\n0.811181 0.000000 0.188819 P\n0.500000 0.309403 0.690597 P\n0.690597 0.500000 0.309403 P\n0.309403 0.690597 0.500000 P\n0.951520 0.277370 0.296452 H\n0.296452 0.951520 0.277370 H\n0.277370 0.296452 0.951520 H\n0.793167 0.771499 0.452857 H\n0.452857 0.793167 0.771499 H\n0.771499 0.452857 0.793167 H\n0.547143 0.228501 0.206833 H\n0.206833 0.547143 0.228501 H\n0.228501 0.206833 0.547143 H\n0.703548 0.722630 0.048480 H\n0.048480 0.703548 0.722630 H\n0.722630 0.048480 0.703548 H\n0.085014 0.779635 0.378532 H\n0.378532 0.085014 0.779635 H\n0.779635 0.378532 0.085014 H\n0.878331 0.277077 0.587712 H\n0.587712 0.878331 0.277077 H\n0.277077 0.587712 0.878331 H\n0.412288 0.722923 0.121669 H\n0.121669 0.412288 0.722923 H\n0.722923 0.121669 0.412288 H\n0.621468 0.220365 0.914986 H\n0.914986 0.621468 0.220365 H\n0.220365 0.914986 0.621468 H\n0.080244 0.383291 0.275884 H\n0.275884 0.080244 0.383291 H\n0.383291 0.275884 0.080244 H\n0.773359 0.876850 0.580787 H\n0.580787 0.773359 0.876850 H\n0.876850 0.580787 0.773359 H\n0.419213 0.123150 0.226641 H\n0.226641 0.419213 0.123150 H\n0.123150 0.226641 0.419213 H\n0.724116 0.616709 0.919756 H\n0.919756 0.724116 0.616709 H\n0.616709 0.919756 0.724116 H\n0.039197 0.852176 0.341296 O\n0.341296 0.039197 0.852176 O\n0.852176 0.341296 0.039197 O\n0.841133 0.350352 0.543969 O\n0.543969 0.841133 0.350352 O\n0.350352 0.543969 0.841133 O\n0.456031 0.649648 0.158867 O\n0.158867 0.456031 0.649648 O\n0.649648 0.158867 0.456031 O\n0.658704 0.147824 0.960803 O\n0.960803 0.658704 0.147824 O\n0.147824 0.960803 0.658704 O\n0.857174 0.048875 0.346444 O\n0.346444 0.857174 0.048875 O\n0.048875 0.346444 0.857174 O\n0.847287 0.556416 0.353022 O\n0.353022 0.847287 0.556416 O\n0.556416 0.353022 0.847287 O\n0.646978 0.443584 0.152713 O\n0.152713 0.646978 0.443584 O\n0.443584 0.152713 0.646978 O\n0.653556 0.951125 0.142826 O\n0.142826 0.653556 0.951125 O\n0.951125 0.142826 0.653556 O\n0.035739 0.342981 0.349001 O\n0.349001 0.035739 0.342981 O\n0.342981 0.349001 0.035739 O\n0.846035 0.836519 0.537244 O\n0.537244 0.846035 0.836519 O\n0.836519 0.537244 0.846035 O\n0.462756 0.163481 0.153965 O\n0.153965 0.462756 0.163481 O\n0.163481 0.153965 0.462756 O\n0.650999 0.657019 0.964261 O\n0.964261 0.650999 0.657019 O\n0.657019 0.964261 0.650999 O\n0.864749 0.127116 0.121761 O\n0.121761 0.864749 0.127116 O\n0.127116 0.121761 0.864749 O\n0.619164 0.624120 0.360194 O\n0.360194 0.619164 0.624120 O\n0.624120 0.360194 0.619164 O\n0.639806 0.375880 0.380836 O\n0.380836 0.639806 0.375880 O\n0.375880 0.380836 0.639806 O\n0.878239 0.872884 0.135251 O\n0.135251 0.878239 0.872884 O\n0.872884 0.135251 0.878239 O\n",
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],
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"formula_full": "Mg3 Ni3 B6 P6 H36 O48",
"formula_reduced": "MgNiB2P2(H3O4)4",
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"spacegroup": 155
}
]
}