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{
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{
"id": "mp-542697",
"created_at": "2022-09-04T14:41:54.401908Z",
"structure_string": "Rb8 Ru4 O16\n1.0\n6.388858 0.000000 0.000000\n0.000000 8.241285 0.000000\n0.000000 0.000000 11.256373\nRb Ru O\n8 4 16\ndirect\n0.750000 0.836625 0.080955 Rb\n0.250000 0.163375 0.919045 Rb\n0.750000 0.336625 0.419045 Rb\n0.250000 0.663375 0.580955 Rb\n0.750000 0.006620 0.704897 Rb\n0.250000 0.993380 0.295103 Rb\n0.750000 0.506620 0.795103 Rb\n0.250000 0.493380 0.204897 Rb\n0.750000 0.279093 0.078597 Ru\n0.250000 0.720907 0.921403 Ru\n0.750000 0.779093 0.421403 Ru\n0.250000 0.220907 0.578597 Ru\n0.750000 0.195008 0.930169 O\n0.250000 0.804992 0.069831 O\n0.750000 0.695008 0.569831 O\n0.250000 0.304992 0.430169 O\n0.750000 0.995842 0.424070 O\n0.250000 0.004158 0.575930 O\n0.750000 0.495842 0.075930 O\n0.250000 0.504158 0.924070 O\n0.979559 0.202533 0.152641 O\n0.479559 0.797467 0.847359 O\n0.520441 0.702533 0.347359 O\n0.020441 0.297467 0.652641 O\n0.020441 0.797467 0.847359 O\n0.520441 0.202533 0.152641 O\n0.479559 0.297467 0.652641 O\n0.979559 0.702533 0.347359 O\n",
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"formula_full": "Rb8 Ru4 O16",
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"spacegroup": 62
},
{
"id": "mp-1222951",
"created_at": "2022-09-04T14:41:54.406523Z",
"structure_string": "La1 Gd3 Br4 O4\n1.0\n3.953375 -8.504924 0.000000\n3.953375 8.504924 0.000000\n0.000000 0.000000 3.951092\nLa Gd Br O\n1 3 4 4\ndirect\n0.074663 0.925337 0.500000 La\n0.566198 0.433802 0.500000 Gd\n0.681353 0.819236 0.000000 Gd\n0.180764 0.318647 0.000000 Gd\n0.835617 0.164383 0.500000 Br\n0.332950 0.667050 0.500000 Br\n0.905287 0.571532 0.000000 Br\n0.428468 0.094713 0.000000 Br\n0.745617 0.748368 0.500000 O\n0.251632 0.254383 0.500000 O\n0.498189 0.501811 0.000000 O\n0.999262 0.000738 0.000000 O\n",
"nsites": 12,
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"elements": [
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"O"
],
"chemical_system": "Br-Gd-La-O",
"density": 6.213945506332101,
"density_atomic": 0.04516433909830871,
"volume": 265.69634892430804,
"volume_molar": 13.33384010533548,
"formula_full": "La1 Gd3 Br4 O4",
"formula_reduced": "LaGd3(BrO)4",
"formula_anonymous": "AB3C4D4",
"energy": -113.48729444,
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"band_gap": 2.8592,
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"updated_at": "2021-11-28T01:35:32.806000Z",
"spacegroup": 38
},
{
"id": "mp-1183985",
"created_at": "2022-09-04T14:41:54.419976Z",
"structure_string": "Ga1 Ge3\n1.0\n0.000000 3.387167 3.387167\n3.387167 0.000000 3.387167\n3.387167 3.387167 0.000000\nGa Ge\n1 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Ge\n0.750000 0.750000 0.750000 Ge\n0.500000 0.500000 0.500000 Ge\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ga-Ge",
"density": 6.145582920846778,
"density_atomic": 0.051465970545962796,
"volume": 77.72125848530756,
"volume_molar": 11.701208966071663,
"formula_full": "Ga1 Ge3",
"formula_reduced": "GaGe3",
"formula_anonymous": "AB3",
"energy": -15.85942321,
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"updated_at": "2021-11-28T01:35:35.644000Z",
"spacegroup": 225
},
{
"id": "mp-771775",
"created_at": "2022-09-04T14:41:54.420684Z",
"structure_string": "Li12 V12 Si18 O54\n1.0\n5.044234 -8.736870 0.000000\n5.044234 8.736870 0.000000\n0.000000 0.000000 12.576268\nLi V Si O\n12 12 18 54\ndirect\n0.474405 0.636478 0.184876 Li\n0.627456 0.492211 0.015384 Li\n0.507789 0.135244 0.682050 Li\n0.363522 0.837927 0.851543 Li\n0.864756 0.372544 0.348717 Li\n0.497864 0.698143 0.679776 Li\n0.673697 0.995832 0.747652 Li\n0.162073 0.525595 0.518210 Li\n0.200280 0.502136 0.013109 Li\n0.004168 0.677865 0.414318 Li\n0.322135 0.326303 0.080985 Li\n0.301857 0.799720 0.346442 Li\n0.669234 0.497805 0.493507 V\n0.502195 0.171429 0.160173 V\n0.828571 0.330766 0.826840 V\n0.672485 0.994042 0.244420 V\n0.703818 0.001854 0.002343 V\n0.820592 0.826014 0.839364 V\n0.005422 0.179408 0.172697 V\n0.321556 0.327515 0.577753 V\n0.298036 0.296182 0.335676 V\n0.998146 0.701964 0.669009 V\n0.005958 0.678444 0.911086 V\n0.173986 0.994578 0.506031 V\n0.469632 0.622957 0.916489 Si\n0.622210 0.482702 0.762269 Si\n0.510511 0.180899 0.901875 Si\n0.670388 0.489489 0.235208 Si\n0.377043 0.846675 0.583156 Si\n0.517298 0.139509 0.428936 Si\n0.506704 0.675045 0.436798 Si\n0.819101 0.329612 0.568542 Si\n0.860491 0.377790 0.095602 Si\n0.953572 0.161068 0.447989 Si\n0.802918 0.856623 0.570910 Si\n0.153325 0.530368 0.249823 Si\n0.168341 0.493296 0.770131 Si\n0.053705 0.197082 0.904244 Si\n0.838932 0.792503 0.114656 Si\n0.207497 0.046428 0.781323 Si\n0.143377 0.946295 0.237577 Si\n0.324955 0.831659 0.103465 Si\n0.425121 0.487823 0.439290 O\n0.429780 0.554570 0.035260 O\n0.520200 0.517278 0.846754 O\n0.487179 0.365958 0.232093 O\n0.390451 0.192118 0.446514 O\n0.355806 0.045184 0.841452 O\n0.552307 0.453388 0.643564 O\n0.477232 0.250461 0.006837 O\n0.689378 0.644194 0.174785 O\n0.599668 0.317955 0.808703 O\n0.482722 0.002922 0.513421 O\n0.773229 0.522768 0.340170 O\n0.445430 0.875210 0.701926 O\n0.546612 0.098919 0.310231 O\n0.801666 0.609549 0.779847 O\n0.718287 0.400332 0.142036 O\n0.634042 0.121221 0.898759 O\n0.512177 0.937297 0.105956 O\n0.409613 0.715735 0.525994 O\n0.682045 0.281713 0.475369 O\n0.527398 0.765409 0.327259 O\n0.749539 0.226771 0.673504 O\n0.878779 0.512821 0.565426 O\n0.901081 0.447693 0.976898 O\n0.595925 0.801211 0.898168 O\n0.807882 0.198334 0.113180 O\n0.997078 0.479800 0.180087 O\n0.954816 0.310622 0.508119 O\n0.671997 0.714728 0.494966 O\n0.062703 0.574879 0.772623 O\n0.891258 0.154842 0.327330 O\n0.728810 0.843344 0.687279 O\n0.124790 0.570220 0.368593 O\n0.825868 0.011398 0.512539 O\n0.812760 0.938610 0.130867 O\n0.885474 0.048264 0.895425 O\n0.042731 0.328003 0.828299 O\n0.845158 0.736416 0.993997 O\n0.114534 0.271190 0.020613 O\n0.238012 0.472602 0.660592 O\n0.205286 0.404075 0.231501 O\n0.951736 0.837211 0.562091 O\n0.125849 0.187240 0.464200 O\n0.306122 0.590387 0.859328 O\n0.988602 0.814470 0.179206 O\n0.185530 0.174132 0.845872 O\n0.162789 0.114526 0.228758 O\n0.061390 0.874151 0.797533 O\n0.156656 0.885466 0.353946 O\n0.263584 0.108742 0.660664 O\n0.198789 0.794714 0.564835 O\n0.285272 0.957269 0.161633 O\n0.234591 0.761988 0.993926 O\n0.284265 0.693878 0.192661 O\n",
"nsites": 96,
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"elements": [
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],
"chemical_system": "Li-O-Si-V",
"density": 3.092048076295346,
"density_atomic": 0.08660408048843168,
"volume": 1108.4928037868076,
"volume_molar": 6.953645516511684,
"formula_full": "Li12 V12 Si18 O54",
"formula_reduced": "Li2V2(SiO3)3",
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"energy": -763.95656998,
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"updated_at": "2021-11-28T01:35:33.553000Z",
"spacegroup": 145
},
{
"id": "mp-721077",
"created_at": "2022-09-04T14:41:54.431687Z",
"structure_string": "Cs4 Fe4 H96 Se8 O80\n1.0\n12.776569 0.000000 0.000000\n0.000000 12.776569 0.000000\n0.000000 0.000000 12.776569\nCs Fe H Se O\n4 4 96 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.218551 0.621354 0.169116 H\n0.781449 0.121354 0.330884 H\n0.281449 0.378646 0.669116 H\n0.718551 0.878646 0.830884 H\n0.169116 0.218551 0.621354 H\n0.330884 0.781449 0.121354 H\n0.669116 0.281449 0.378646 H\n0.830884 0.718551 0.878646 H\n0.621354 0.169116 0.218551 H\n0.121354 0.330884 0.781449 H\n0.378646 0.669116 0.281449 H\n0.878646 0.830884 0.718551 H\n0.781449 0.378646 0.830884 H\n0.218551 0.878646 0.669116 H\n0.718551 0.621354 0.330884 H\n0.281449 0.121354 0.169116 H\n0.830884 0.781449 0.378646 H\n0.669116 0.218551 0.878646 H\n0.330884 0.718551 0.621354 H\n0.169116 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"nsites": 192,
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"formula_full": "Cs4 Fe4 H96 Se8 O80",
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},
{
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