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{
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"formula_full": "Rb4 Cd6 B32 O56",
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"energy": -763.08950923,
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},
{
"id": "mp-677151",
"created_at": "2022-09-04T14:42:45.980588Z",
"structure_string": "Yb4 Ti4 Cd4 Sb4 O28\n1.0\n7.301351 0.000000 0.000000\n0.000000 7.301351 0.000000\n0.000000 0.000000 10.336406\nYb Ti Cd Sb O\n4 4 4 4 28\ndirect\n0.000000 0.745486 0.000000 Yb\n0.745486 0.000000 0.750000 Yb\n0.000000 0.254514 0.500000 Yb\n0.254514 0.000000 0.250000 Yb\n0.765475 0.000000 0.250000 Ti\n0.000000 0.765475 0.500000 Ti\n0.000000 0.234525 0.000000 Ti\n0.234525 0.000000 0.750000 Ti\n0.500000 0.249510 0.500000 Cd\n0.500000 0.750490 0.000000 Cd\n0.750490 0.500000 0.750000 Cd\n0.249510 0.500000 0.250000 Cd\n0.246486 0.500000 0.750000 Sb\n0.500000 0.753514 0.500000 Sb\n0.500000 0.246486 0.000000 Sb\n0.753514 0.500000 0.250000 Sb\n0.255872 0.744128 0.125000 O\n0.551328 0.954240 0.371450 O\n0.754957 0.755445 0.571577 O\n0.744128 0.255872 0.625000 O\n0.755445 0.754957 0.178423 O\n0.949581 0.949581 0.375000 O\n0.050419 0.050419 0.875000 O\n0.050419 0.949581 0.625000 O\n0.045760 0.448672 0.878550 O\n0.245043 0.244555 0.071577 O\n0.245043 0.755445 0.428423 O\n0.244555 0.754957 0.821577 O\n0.244555 0.245043 0.678423 O\n0.448672 0.045760 0.871450 O\n0.448672 0.954240 0.628550 O\n0.452129 0.452129 0.875000 O\n0.547871 0.547871 0.375000 O\n0.551328 0.045760 0.128550 O\n0.547871 0.452129 0.125000 O\n0.755445 0.245043 0.321577 O\n0.754957 0.244555 0.928423 O\n0.949581 0.050419 0.125000 O\n0.954240 0.551328 0.378550 O\n0.954240 0.448672 0.121450 O\n0.045760 0.551328 0.621450 O\n0.255872 0.255872 0.375000 O\n0.452129 0.547871 0.625000 O\n0.744128 0.744128 0.875000 O\n",
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"formula_full": "Yb4 Ti4 Cd4 Sb4 O28",
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"spacegroup": 91
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{
"id": "mp-3247",
"created_at": "2022-09-04T14:42:45.990467Z",
"structure_string": "Cs4 Ti2 S6\n1.0\n4.574690 -6.396315 0.000000\n4.574690 6.396315 0.000000\n0.000000 0.000000 6.588547\nCs Ti S\n4 2 6\ndirect\n0.317859 0.005418 0.250000 Cs\n0.682141 0.994582 0.750000 Cs\n0.994582 0.682141 0.750000 Cs\n0.005418 0.317859 0.250000 Cs\n0.421798 0.421798 0.750000 Ti\n0.578202 0.578202 0.250000 Ti\n0.626470 0.373530 0.500000 S\n0.373530 0.626470 0.000000 S\n0.176893 0.176893 0.750000 S\n0.823107 0.823107 0.250000 S\n0.626470 0.373530 0.000000 S\n0.373530 0.626470 0.500000 S\n",
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"formula_full": "Cs4 Ti2 S6",
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{
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{
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{
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"structure_string": "Ti16 Ni8 O4\n1.0\n0.000000 5.683072 5.683072\n5.683072 0.000000 5.683072\n5.683072 5.683072 0.000000\nTi Ni O\n16 8 4\ndirect\n0.930832 0.930832 0.569168 Ti\n0.569168 0.930832 0.569168 Ti\n0.930832 0.569168 0.569168 Ti\n0.569168 0.569168 0.930832 Ti\n0.930832 0.569168 0.930832 Ti\n0.569168 0.930832 0.930832 Ti\n0.319168 0.319168 0.680832 Ti\n0.680832 0.319168 0.680832 Ti\n0.319168 0.680832 0.680832 Ti\n0.680832 0.680832 0.319168 Ti\n0.319168 0.680832 0.319168 Ti\n0.680832 0.319168 0.319168 Ti\n0.125000 0.125000 0.625000 Ti\n0.125000 0.625000 0.125000 Ti\n0.625000 0.125000 0.125000 Ti\n0.125000 0.125000 0.125000 Ti\n0.336253 0.336253 0.991241 Ni\n0.336253 0.991241 0.336253 Ni\n0.991241 0.336253 0.336253 Ni\n0.336253 0.336253 0.336253 Ni\n0.913747 0.913747 0.258759 Ni\n0.913747 0.258759 0.913747 Ni\n0.258759 0.913747 0.913747 Ni\n0.913747 0.913747 0.913747 Ni\n0.625000 0.625000 0.125000 O\n0.625000 0.125000 0.625000 O\n0.125000 0.625000 0.625000 O\n0.625000 0.625000 0.625000 O\n",
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{
"id": "mp-556531",
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"structure_string": "Li8 Si16 B8 O48\n1.0\n13.255091 0.000000 0.000000\n0.000000 5.080369 0.000000\n0.000000 0.026731 13.479538\nLi Si B O\n8 16 8 48\ndirect\n0.329655 0.397068 0.537955 Li\n0.829655 0.602932 0.462045 Li\n0.055628 0.350692 0.709949 Li\n0.561003 0.159449 0.772873 Li\n0.842281 0.089819 0.972471 Li\n0.342281 0.910181 0.027529 Li\n0.061003 0.840551 0.227127 Li\n0.555628 0.649308 0.290051 Li\n0.627386 0.826333 0.976347 Si\n0.857322 0.938347 0.667155 Si\n0.269390 0.572313 0.227698 Si\n0.122596 0.758840 0.518922 Si\n0.767611 0.998978 0.269304 Si\n0.769390 0.427687 0.772302 Si\n0.034367 0.266253 0.417906 Si\n0.357877 0.495182 0.832273 Si\n0.038088 0.682699 0.917274 Si\n0.534367 0.733747 0.582094 Si\n0.127386 0.173667 0.023653 Si\n0.538088 0.317301 0.082726 Si\n0.622596 0.241160 0.481078 Si\n0.267611 0.001022 0.730696 Si\n0.857877 0.504818 0.167727 Si\n0.357322 0.061653 0.332845 Si\n0.831478 0.102358 0.462959 B\n0.563266 0.660630 0.787858 B\n0.832149 0.588989 0.961988 B\n0.331478 0.897642 0.537041 B\n0.063266 0.339370 0.212142 B\n0.060359 0.850707 0.713798 B\n0.560359 0.149293 0.286202 B\n0.332149 0.411011 0.038012 B\n0.615644 0.106252 0.033681 O\n0.277623 0.853768 0.285088 O\n0.829038 0.644875 0.706314 O\n0.916185 0.287162 0.449929 O\n0.422828 0.239316 0.050019 O\n0.416185 0.712838 0.550071 O\n0.796156 0.299267 0.238298 O\n0.744533 0.281578 0.476259 O\n0.318708 0.076531 0.623425 O\n0.777623 0.146232 0.714912 O\n0.840178 0.422819 0.052120 O\n0.068297 0.392356 0.958015 O\n0.649156 0.477462 0.782766 O\n0.095188 0.062106 0.490005 O\n0.571831 0.323512 0.374473 O\n0.748345 0.779973 0.965406 O\n0.312232 0.200750 0.814044 O\n0.476518 0.479258 0.801041 O\n0.976518 0.520742 0.198959 O\n0.551702 0.335078 0.202928 O\n0.149156 0.522538 0.217234 O\n0.818708 0.923469 0.376575 O\n0.579174 0.437170 0.566607 O\n0.812232 0.799250 0.185956 O\n0.071831 0.676488 0.625527 O\n0.922828 0.760684 0.949981 O\n0.970687 0.023882 0.703448 O\n0.073442 0.142626 0.132548 O\n0.568297 0.607644 0.041985 O\n0.248345 0.220027 0.034594 O\n0.244533 0.718422 0.523741 O\n0.346352 0.080079 0.453263 O\n0.079174 0.562830 0.433393 O\n0.595188 0.937894 0.509995 O\n0.115644 0.893748 0.966319 O\n0.329038 0.355125 0.293686 O\n0.145169 0.038156 0.724655 O\n0.573442 0.857374 0.867452 O\n0.551523 0.823837 0.696956 O\n0.051702 0.664922 0.797072 O\n0.846352 0.919921 0.546737 O\n0.822434 0.394396 0.881221 O\n0.340178 0.577181 0.947880 O\n0.296156 0.700733 0.761702 O\n0.645169 0.961844 0.275345 O\n0.322434 0.605604 0.118779 O\n0.470687 0.976118 0.296552 O\n0.051523 0.176163 0.303044 O\n",
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