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{
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{
"id": "mp-758665",
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"structure_string": "Li4 Cr2 O8\n1.0\n5.170308 0.000000 0.000000\n-2.262351 -4.892588 0.000000\n-2.541345 0.162062 -7.340253\nLi Cr O\n4 2 8\ndirect\n0.755348 0.283463 0.181310 Li\n0.964411 0.741311 0.443423 Li\n0.035589 0.258689 0.556577 Li\n0.244652 0.716537 0.818690 Li\n0.407312 0.706132 0.246889 Cr\n0.592688 0.293868 0.753111 Cr\n0.239334 0.811394 0.053920 O\n0.550618 0.503985 0.211186 O\n0.702697 0.976313 0.368137 O\n0.154666 0.538522 0.360027 O\n0.845334 0.461478 0.639973 O\n0.297303 0.023687 0.631863 O\n0.449382 0.496015 0.788814 O\n0.760666 0.188606 0.946080 O\n",
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{
"id": "mp-759281",
"created_at": "2022-09-04T14:41:02.488338Z",
"structure_string": "Li12 Fe12 Si12 O48\n1.0\n5.478336 -9.488756 0.000000\n5.478336 9.488756 0.000000\n0.000000 0.000000 11.664844\nLi Fe Si O\n12 12 12 48\ndirect\n0.000000 0.500000 0.009154 Li\n0.000000 0.500000 0.657513 Li\n0.000000 0.500000 0.333333 Li\n0.000000 0.000000 0.166667 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.833333 Li\n0.500000 0.500000 0.342487 Li\n0.500000 0.500000 0.666667 Li\n0.500000 0.500000 0.990846 Li\n0.500000 0.000000 0.324180 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.000000 0.675820 Li\n0.000000 0.750261 0.333333 Fe\n0.246839 0.753161 0.666667 Fe\n0.000000 0.249739 0.333333 Fe\n0.246839 0.493678 0.000000 Fe\n0.249739 0.249739 0.666667 Fe\n0.506322 0.753161 0.333333 Fe\n0.249739 0.000000 0.000000 Fe\n0.493678 0.246839 0.333333 Fe\n0.750261 0.750261 0.666667 Fe\n0.753161 0.506322 0.000000 Fe\n0.753161 0.246839 0.666667 Fe\n0.750261 0.000000 0.000000 Fe\n0.000000 0.748102 0.833333 Si\n0.000000 0.251898 0.833333 Si\n0.252355 0.747645 0.166667 Si\n0.252355 0.504709 0.500000 Si\n0.495291 0.747645 0.833333 Si\n0.251898 0.251898 0.166667 Si\n0.251898 0.000000 0.500000 Si\n0.748102 0.748102 0.166667 Si\n0.504709 0.252355 0.833333 Si\n0.747645 0.495291 0.500000 Si\n0.747645 0.252355 0.166667 Si\n0.748102 0.000000 0.500000 Si\n0.100270 0.896642 0.436831 O\n0.103358 0.899730 0.896502 O\n0.073086 0.691030 0.740369 O\n0.119375 0.701513 0.255196 O\n0.298487 0.880625 0.078137 O\n0.308970 0.926914 0.592965 O\n0.196545 0.594050 0.576111 O\n0.073086 0.382056 0.926298 O\n0.196545 0.602495 0.090556 O\n0.119375 0.417862 0.411471 O\n0.100270 0.203628 0.229835 O\n0.405950 0.803455 0.757223 O\n0.397505 0.803455 0.242777 O\n0.103358 0.203628 0.770165 O\n0.298487 0.417862 0.588529 O\n0.405950 0.602495 0.909444 O\n0.308970 0.382056 0.073702 O\n0.397505 0.594050 0.423889 O\n0.203628 0.103358 0.563169 O\n0.203628 0.100270 0.103498 O\n0.617944 0.926914 0.407035 O\n0.582138 0.880625 0.921863 O\n0.582138 0.701513 0.744804 O\n0.382056 0.308970 0.259631 O\n0.617944 0.691030 0.259631 O\n0.417862 0.298487 0.744804 O\n0.417862 0.119375 0.921863 O\n0.382056 0.073086 0.407035 O\n0.796372 0.899730 0.103498 O\n0.796372 0.896642 0.563169 O\n0.602495 0.405950 0.423889 O\n0.691030 0.617944 0.073702 O\n0.594050 0.397505 0.909444 O\n0.701513 0.582138 0.588529 O\n0.896642 0.796372 0.770165 O\n0.602495 0.196545 0.242777 O\n0.594050 0.196545 0.757223 O\n0.899730 0.796372 0.229835 O\n0.880625 0.582138 0.411471 O\n0.803455 0.397505 0.090556 O\n0.926914 0.617944 0.926298 O\n0.803455 0.405950 0.576111 O\n0.691030 0.073086 0.592965 O\n0.701513 0.119375 0.078137 O\n0.880625 0.298487 0.255196 O\n0.926914 0.308970 0.740369 O\n0.896642 0.100270 0.896502 O\n0.899730 0.103358 0.436831 O\n",
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"elements": [
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"density_atomic": 0.0692647723415811,
"volume": 1212.7376898858734,
"volume_molar": 8.694377468392807,
"formula_full": "Li12 Fe12 Si12 O48",
"formula_reduced": "LiFeSiO4",
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"energy": -637.17405865,
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"spacegroup": 181
},
{
"id": "mp-558323",
"created_at": "2022-09-04T14:41:47.691024Z",
"structure_string": "Sr6 Bi12 B12 O42\n1.0\n4.611073 -7.986612 0.000000\n4.611073 7.986612 0.000000\n0.000000 0.000000 13.249997\nSr Bi B O\n6 12 12 42\ndirect\n0.361762 0.045892 0.750000 Sr\n0.315870 0.361762 0.250000 Sr\n0.684130 0.638238 0.750000 Sr\n0.954108 0.315870 0.750000 Sr\n0.638238 0.954108 0.250000 Sr\n0.045892 0.684130 0.250000 Sr\n0.031154 0.674120 0.908454 Bi\n0.357034 0.031154 0.091546 Bi\n0.031154 0.674120 0.591546 Bi\n0.325880 0.357034 0.591546 Bi\n0.642966 0.968846 0.908454 Bi\n0.674120 0.642966 0.408454 Bi\n0.674120 0.642966 0.091546 Bi\n0.968846 0.325880 0.408454 Bi\n0.357034 0.031154 0.408454 Bi\n0.325880 0.357034 0.908454 Bi\n0.968846 0.325880 0.091546 Bi\n0.642966 0.968846 0.591546 Bi\n0.666667 0.333333 0.365879 B\n0.666667 0.333333 0.584961 B\n0.333333 0.666667 0.415039 B\n0.000000 0.000000 0.883481 B\n0.333333 0.666667 0.084961 B\n0.000000 0.000000 0.383481 B\n0.000000 0.000000 0.616519 B\n0.666667 0.333333 0.134121 B\n0.000000 0.000000 0.116519 B\n0.333333 0.666667 0.865879 B\n0.333333 0.666667 0.634121 B\n0.666667 0.333333 0.915039 B\n0.169202 0.116790 0.382751 O\n0.947589 0.830798 0.117249 O\n0.495301 0.804671 0.414489 O\n0.947589 0.830798 0.382751 O\n0.194695 0.508548 0.631821 O\n0.313853 0.805305 0.868179 O\n0.313853 0.805305 0.631821 O\n0.116790 0.947589 0.617249 O\n0.508548 0.313853 0.368179 O\n0.615871 0.653752 0.250000 O\n0.962119 0.615871 0.750000 O\n0.690630 0.495301 0.914489 O\n0.195329 0.690630 0.414489 O\n0.883210 0.052411 0.117249 O\n0.037881 0.384129 0.250000 O\n0.309370 0.504699 0.085511 O\n0.830798 0.883210 0.617249 O\n0.194695 0.508548 0.868179 O\n0.830798 0.883210 0.882751 O\n0.508548 0.313853 0.131821 O\n0.309370 0.504699 0.414489 O\n0.491452 0.686147 0.631821 O\n0.504699 0.195329 0.585511 O\n0.504699 0.195329 0.914489 O\n0.686147 0.194695 0.368179 O\n0.116790 0.947589 0.882751 O\n0.690630 0.495301 0.585511 O\n0.346248 0.962119 0.250000 O\n0.384129 0.346248 0.750000 O\n0.052411 0.169202 0.617249 O\n0.491452 0.686147 0.868179 O\n0.686147 0.194695 0.131821 O\n0.052411 0.169202 0.882751 O\n0.883210 0.052411 0.382751 O\n0.804671 0.309370 0.914489 O\n0.169202 0.116790 0.117249 O\n0.805305 0.491452 0.131821 O\n0.653752 0.037881 0.750000 O\n0.195329 0.690630 0.085511 O\n0.804671 0.309370 0.585511 O\n0.805305 0.491452 0.368179 O\n0.495301 0.804671 0.085511 O\n",
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"elements": [
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],
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"volume": 975.9113293378084,
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"formula_full": "Sr6 Bi12 B12 O42",
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"spacegroup": 176
},
{
"id": "mp-780297",
"created_at": "2022-09-04T14:40:52.265530Z",
"structure_string": "Li6 Mn4 Fe2 B6 O18\n1.0\n3.170523 0.000000 0.000000\n0.000000 8.253932 0.000000\n0.000000 0.015808 14.316565\nLi Mn Fe B O\n6 4 2 6 18\ndirect\n0.500000 0.708057 0.991098 Li\n0.500000 0.659742 0.357837 Li\n0.500000 0.633457 0.651003 Li\n0.500000 0.206636 0.491533 Li\n0.500000 0.158136 0.857898 Li\n0.500000 0.131860 0.150664 Li\n0.000000 0.864587 0.505791 Mn\n0.000000 0.366643 0.006112 Mn\n0.000000 0.326410 0.314609 Mn\n0.000000 0.308890 0.679770 Mn\n0.000000 0.824402 0.816136 Fe\n0.000000 0.812053 0.179644 Fe\n0.500000 0.998308 0.667705 B\n0.000000 0.998827 0.999140 B\n0.500000 0.998958 0.332189 B\n0.500000 0.502602 0.167014 B\n0.000000 0.499909 0.500013 B\n0.500000 0.502255 0.833467 B\n0.500000 0.987888 0.428929 O\n0.500000 0.981807 0.764292 O\n0.500000 0.861259 0.610852 O\n0.500000 0.859541 0.277672 O\n0.000000 0.845949 0.957712 O\n0.500000 0.655690 0.126655 O\n0.500000 0.653585 0.790798 O\n0.000000 0.635733 0.442154 O\n0.000000 0.518586 0.596764 O\n0.500000 0.490554 0.930305 O\n0.500000 0.486243 0.263891 O\n0.500000 0.363546 0.111308 O\n0.500000 0.362222 0.779792 O\n0.000000 0.345000 0.460956 O\n0.500000 0.151627 0.626555 O\n0.500000 0.150260 0.289589 O\n0.000000 0.136621 0.943665 O\n0.000000 0.012160 0.096489 O\n",
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"formula_full": "Li6 Mn4 Fe2 B6 O18",
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{
"id": "mp-28407",
"created_at": "2022-09-04T14:43:57.286221Z",
"structure_string": "S8 Br16 O8\n1.0\n4.516254 0.000000 0.000000\n0.000000 12.285491 0.000000\n0.000000 0.000000 19.380823\nS Br O\n8 16 8\ndirect\n0.636093 0.236992 0.186400 S\n0.128188 0.482552 0.516241 S\n0.128188 0.017448 0.016241 S\n0.871812 0.982552 0.516241 S\n0.363907 0.763008 0.686400 S\n0.363907 0.736992 0.186400 S\n0.636093 0.263008 0.686400 S\n0.871812 0.517448 0.016241 S\n0.853611 0.404963 0.205132 Br\n0.146389 0.595037 0.705132 Br\n0.146389 0.904963 0.205132 Br\n0.853611 0.095037 0.705132 Br\n0.512586 0.194977 0.297512 Br\n0.487414 0.805023 0.797512 Br\n0.487414 0.694977 0.297512 Br\n0.512586 0.305023 0.797512 Br\n0.000818 0.942963 0.404949 Br\n0.999182 0.057037 0.904949 Br\n0.999182 0.442963 0.404949 Br\n0.000818 0.557037 0.904949 Br\n0.649207 0.149858 0.498719 Br\n0.350793 0.850142 0.998719 Br\n0.350793 0.649858 0.498719 Br\n0.649207 0.350142 0.998719 Br\n0.867165 0.338057 0.664421 O\n0.132835 0.661943 0.164421 O\n0.132835 0.838057 0.664421 O\n0.867165 0.161943 0.164421 O\n0.357388 0.093881 0.037426 O\n0.357388 0.406119 0.537426 O\n0.642612 0.593881 0.037426 O\n0.642612 0.906119 0.537426 O\n",
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"volume": 1075.333294393885,
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"formula_full": "S8 Br16 O8",
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{
"id": "mp-1176390",
"created_at": "2022-09-04T14:46:37.886667Z",
"structure_string": "Na8 Mn4 P4 C4 O28\n1.0\n8.505368 0.000000 0.000000\n-2.119938 8.262909 0.000000\n-0.030228 -0.183951 8.963838\nNa Mn P C O\n8 4 4 4 28\ndirect\n0.373833 0.380351 0.237606 Na\n0.632606 0.125392 0.236572 Na\n0.138959 0.618277 0.257025 Na\n0.870684 0.886525 0.256508 Na\n0.146739 0.124832 0.744197 Na\n0.861548 0.369504 0.754190 Na\n0.612185 0.613961 0.761605 Na\n0.029147 0.762507 0.913468 Na\n0.734929 0.488294 0.353104 Mn\n0.237725 0.984699 0.357489 Mn\n0.265471 0.521604 0.648966 Mn\n0.757599 0.015439 0.649919 Mn\n0.020553 0.271405 0.424665 P\n0.520475 0.767364 0.422797 P\n0.480740 0.232971 0.573426 P\n0.971635 0.724987 0.581548 P\n0.255095 0.010166 0.078048 C\n0.772613 0.520424 0.074100 C\n0.235890 0.485639 0.923776 C\n0.739490 0.986038 0.924836 C\n0.227423 0.480838 0.063213 O\n0.743729 0.981720 0.064649 O\n0.663304 0.410894 0.145922 O\n0.151743 0.898255 0.157799 O\n0.361349 0.110348 0.161343 O\n0.875136 0.620773 0.160746 O\n0.078968 0.142652 0.331310 O\n0.582785 0.644276 0.323923 O\n0.891684 0.331643 0.334802 O\n0.390992 0.825945 0.333456 O\n0.170296 0.422171 0.454935 O\n0.542823 0.299349 0.417667 O\n0.046511 0.792360 0.431878 O\n0.670289 0.916831 0.455782 O\n0.330102 0.083917 0.542099 O\n0.953637 0.201431 0.576627 O\n0.453884 0.693129 0.572282 O\n0.815169 0.582400 0.545359 O\n0.614967 0.181117 0.659501 O\n0.420062 0.357696 0.668380 O\n0.084295 0.651699 0.677999 O\n0.920283 0.855010 0.678497 O\n0.137314 0.387346 0.831210 O\n0.642486 0.883615 0.837010 O\n0.842365 0.101041 0.849750 O\n0.344960 0.596798 0.853574 O\n0.240792 0.009309 0.939769 O\n0.777210 0.527435 0.933399 O\n",
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"formula_full": "Na8 Mn4 P4 C4 O28",
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{
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