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{
"id": "mp-778872",
"created_at": "2022-09-04T14:42:45.653936Z",
"structure_string": "Li12 Mn10 Fe2 B12 O36\n1.0\n8.273098 0.000000 0.000000\n-4.131959 -7.170748 0.000000\n-0.037482 0.004411 -12.729913\nLi Mn Fe B O\n12 10 2 12 36\ndirect\n0.716093 0.698596 0.874974 Li\n0.715922 0.698320 0.124892 Li\n0.716090 0.698385 0.375240 Li\n0.716229 0.698553 0.624805 Li\n0.982840 0.284063 0.875000 Li\n0.983342 0.284695 0.624829 Li\n0.983172 0.284794 0.374898 Li\n0.982806 0.283655 0.125161 Li\n0.301670 0.017591 0.625179 Li\n0.301874 0.017145 0.374881 Li\n0.301212 0.017331 0.875032 Li\n0.301384 0.016798 0.125177 Li\n0.628901 0.988184 0.999980 Mn\n0.627846 0.987968 0.500089 Mn\n0.628802 0.988109 0.750037 Mn\n0.627826 0.988038 0.250181 Mn\n0.359549 0.371114 0.000042 Mn\n0.359193 0.371078 0.748664 Mn\n0.359853 0.371882 0.251341 Mn\n0.012049 0.639585 0.498804 Mn\n0.012145 0.641030 0.001220 Mn\n0.011707 0.640469 0.750047 Mn\n0.359424 0.366530 0.499798 Fe\n0.008031 0.640063 0.248994 Fe\n0.999953 0.000102 0.000125 B\n0.999880 0.999822 0.749966 B\n0.000096 0.002512 0.499929 B\n0.001816 0.999493 0.250084 B\n0.667615 0.334337 0.126269 B\n0.666733 0.333454 0.875036 B\n0.665931 0.333268 0.623825 B\n0.666580 0.334313 0.375070 B\n0.333187 0.666547 0.875014 B\n0.333491 0.665554 0.624153 B\n0.331933 0.665335 0.374810 B\n0.332060 0.666220 0.125806 B\n0.884711 0.806386 0.749990 O\n0.884732 0.806688 0.000227 O\n0.888541 0.809140 0.499966 O\n0.888365 0.805384 0.250858 O\n0.861497 0.442212 0.127869 O\n0.860189 0.440804 0.875485 O\n0.859333 0.441013 0.624451 O\n0.859759 0.442365 0.372650 O\n0.921616 0.115353 0.000095 O\n0.920078 0.115824 0.499919 O\n0.920479 0.111792 0.250099 O\n0.921609 0.115114 0.749924 O\n0.559933 0.419959 0.125556 O\n0.558357 0.419587 0.377655 O\n0.559228 0.419454 0.874657 O\n0.557999 0.418927 0.622566 O\n0.582127 0.141131 0.124961 O\n0.580690 0.140068 0.874995 O\n0.581414 0.141013 0.374778 O\n0.580353 0.139994 0.624992 O\n0.526812 0.777887 0.874984 O\n0.525756 0.777927 0.375200 O\n0.527089 0.777871 0.624686 O\n0.525798 0.777990 0.125107 O\n0.193433 0.078292 0.000058 O\n0.193365 0.078073 0.749843 O\n0.194633 0.084035 0.499872 O\n0.195216 0.079332 0.250018 O\n0.221846 0.748923 0.875231 O\n0.221812 0.747845 0.624813 O\n0.219623 0.746960 0.373269 O\n0.219809 0.747445 0.126466 O\n0.252426 0.472313 0.623308 O\n0.251136 0.473051 0.874802 O\n0.252022 0.472159 0.375953 O\n0.250975 0.472760 0.125341 O\n",
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],
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"density": 3.1884591249308127,
"density_atomic": 0.09533984281149914,
"volume": 755.1931897176983,
"volume_molar": 6.316499568713004,
"formula_full": "Li12 Mn10 Fe2 B12 O36",
"formula_reduced": "Li6Mn5Fe(BO3)6",
"formula_anonymous": "AB5C6D6E18",
"energy": -568.46241489,
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"updated_at": "2021-11-28T01:35:53.887000Z",
"spacegroup": 1
},
{
"id": "mp-767833",
"created_at": "2022-09-04T14:40:43.725221Z",
"structure_string": "Mn6 Fe6 P12 O48\n1.0\n5.989178 0.000000 0.000000\n0.000000 9.883229 0.000000\n0.000000 0.012677 14.721732\nMn Fe P O\n6 6 12 48\ndirect\n0.500000 0.716695 0.978722 Mn\n0.500000 0.218074 0.853543 Mn\n0.000000 0.782868 0.813344 Mn\n0.500000 0.718679 0.645258 Mn\n0.500000 0.219691 0.519869 Mn\n0.500000 0.716890 0.311644 Mn\n0.000000 0.275154 0.679225 Fe\n0.000000 0.777101 0.486043 Fe\n0.000000 0.276033 0.345646 Fe\n0.500000 0.226173 0.179710 Fe\n0.000000 0.776090 0.153401 Fe\n0.000000 0.274006 0.012716 Fe\n0.000000 0.597750 0.971891 P\n0.000000 0.095181 0.861257 P\n0.500000 0.901275 0.806491 P\n0.500000 0.400833 0.693421 P\n0.000000 0.599080 0.639148 P\n0.000000 0.097189 0.528456 P\n0.500000 0.901510 0.473078 P\n0.500000 0.402589 0.360955 P\n0.000000 0.596984 0.305073 P\n0.000000 0.097620 0.195794 P\n0.500000 0.899743 0.139456 P\n0.500000 0.401682 0.026715 P\n0.000000 0.445632 0.950144 O\n0.200925 0.670418 0.923763 O\n0.799075 0.670418 0.923763 O\n0.500000 0.381077 0.923040 O\n0.500000 0.881296 0.910028 O\n0.198533 0.169601 0.910844 O\n0.801467 0.169601 0.910844 O\n0.000000 0.944072 0.885058 O\n0.500000 0.054313 0.785833 O\n0.700800 0.830521 0.758299 O\n0.299200 0.830521 0.758299 O\n0.000000 0.117561 0.759114 O\n0.000000 0.620560 0.742256 O\n0.703139 0.329474 0.740138 O\n0.296861 0.329474 0.740138 O\n0.500000 0.553909 0.713570 O\n0.000000 0.448818 0.617215 O\n0.198445 0.673645 0.590067 O\n0.801555 0.673645 0.590067 O\n0.500000 0.382395 0.589286 O\n0.500000 0.882475 0.577520 O\n0.801570 0.172748 0.577915 O\n0.198430 0.172748 0.577915 O\n0.000000 0.947096 0.552643 O\n0.500000 0.054563 0.453120 O\n0.703726 0.830821 0.427133 O\n0.296274 0.830821 0.427133 O\n0.000000 0.119670 0.426353 O\n0.000000 0.619770 0.407513 O\n0.296416 0.331019 0.407514 O\n0.703584 0.331019 0.407514 O\n0.500000 0.555579 0.382957 O\n0.000000 0.447141 0.281203 O\n0.198546 0.672323 0.256165 O\n0.801454 0.672323 0.256165 O\n0.500000 0.383114 0.257514 O\n0.500000 0.880452 0.243844 O\n0.799268 0.173200 0.243186 O\n0.200732 0.173200 0.243186 O\n0.000000 0.947257 0.218764 O\n0.500000 0.052232 0.119957 O\n0.703480 0.828217 0.093467 O\n0.296520 0.828217 0.093467 O\n0.000000 0.119909 0.092858 O\n0.000000 0.618635 0.074620 O\n0.299695 0.328235 0.074776 O\n0.700305 0.328235 0.074776 O\n0.500000 0.553140 0.048198 O\n",
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"elements": [
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"volume": 871.4149097490656,
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"formula_full": "Mn6 Fe6 P12 O48",
"formula_reduced": "MnFe(PO4)2",
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"energy": -579.06197028,
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"updated_at": "2021-11-28T01:35:08.993000Z",
"spacegroup": 6
},
{
"id": "mp-1364208",
"created_at": "2022-09-04T14:44:17.926737Z",
"structure_string": "Mg12 Ge12 W8 O48\n1.0\n-6.197144 6.197144 6.197144\n6.197144 -6.197144 6.197144\n6.197144 6.197144 -6.197144\nMg Ge W O\n12 12 8 48\ndirect\n0.250000 0.875000 0.625000 Mg\n0.750000 0.625000 0.875000 Mg\n0.625000 0.875000 0.750000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.250000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.750000 0.125000 0.375000 Mg\n0.250000 0.375000 0.125000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.125000 0.250000 0.375000 Mg\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.500000 0.500000 0.500000 W\n0.500000 0.000000 0.500000 W\n0.000000 0.500000 0.500000 W\n0.500000 0.500000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.500000 0.000000 0.000000 W\n0.000000 0.000000 0.000000 W\n0.412652 0.810868 0.780477 O\n0.867825 0.398216 0.087348 O\n0.101784 0.969609 0.689132 O\n0.530391 0.632175 0.719523 O\n0.689132 0.087348 0.719523 O\n0.632175 0.719523 0.530391 O\n0.632175 0.412652 0.101784 O\n0.719523 0.530391 0.632175 O\n0.810868 0.530391 0.398216 O\n0.969609 0.780477 0.867825 O\n0.780477 0.867825 0.969609 O\n0.719523 0.689132 0.087348 O\n0.412652 0.101784 0.632175 O\n0.398216 0.810868 0.530391 O\n0.087348 0.719523 0.689132 O\n0.101784 0.632175 0.412652 O\n0.530391 0.398216 0.810868 O\n0.087348 0.867825 0.398216 O\n0.969609 0.689132 0.101784 O\n0.189132 0.469609 0.601784 O\n0.689132 0.101784 0.969609 O\n0.780477 0.412652 0.810868 O\n0.398216 0.087348 0.867825 O\n0.867825 0.969609 0.780477 O\n0.587348 0.189132 0.219523 O\n0.132175 0.601784 0.912652 O\n0.898216 0.030391 0.310868 O\n0.469609 0.367825 0.280477 O\n0.310868 0.912652 0.280477 O\n0.367825 0.280477 0.469609 O\n0.367825 0.587348 0.898216 O\n0.280477 0.469609 0.367825 O\n0.132175 0.030391 0.219523 O\n0.601784 0.912652 0.132175 O\n0.219523 0.587348 0.189132 O\n0.189132 0.219523 0.587348 O\n0.310868 0.898216 0.030391 O\n0.030391 0.310868 0.898216 O\n0.912652 0.132175 0.601784 O\n0.469609 0.601784 0.189132 O\n0.898216 0.367825 0.587348 O\n0.912652 0.280477 0.310868 O\n0.601784 0.189132 0.469609 O\n0.587348 0.898216 0.367825 O\n0.280477 0.310868 0.912652 O\n0.219523 0.132175 0.030391 O\n0.030391 0.219523 0.132175 O\n0.810868 0.780477 0.412652 O\n",
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"formula_full": "Mg12 Ge12 W8 O48",
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{
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"structure_string": "K4 H24 Rh4 N24 O32\n1.0\n7.038136 0.000000 0.000000\n0.000000 12.067862 0.000000\n0.000000 0.000000 13.561527\nK H Rh N O\n4 24 4 24 32\ndirect\n0.690293 0.636275 0.021547 K\n0.809707 0.363725 0.521547 K\n0.190293 0.863725 0.978453 K\n0.309707 0.136275 0.478453 K\n0.091120 0.391996 0.279320 H\n0.408880 0.608004 0.779320 H\n0.591121 0.108004 0.720680 H\n0.908879 0.891996 0.220680 H\n0.113901 0.456416 0.171292 H\n0.386099 0.543584 0.671292 H\n0.613901 0.043584 0.828708 H\n0.886099 0.956416 0.328708 H\n0.937645 0.491883 0.248170 H\n0.562355 0.508117 0.748170 H\n0.437645 0.008117 0.751830 H\n0.062355 0.991883 0.251830 H\n0.383193 0.776138 0.369459 H\n0.116807 0.223862 0.869459 H\n0.883193 0.723862 0.630541 H\n0.616807 0.276138 0.130541 H\n0.565503 0.691547 0.342627 H\n0.934497 0.308453 0.842627 H\n0.065503 0.808453 0.657373 H\n0.434497 0.191547 0.157373 H\n0.451934 0.679009 0.449733 H\n0.048066 0.320991 0.949733 H\n0.951934 0.820991 0.550267 H\n0.548066 0.179009 0.050267 H\n0.256796 0.582147 0.309917 Rh\n0.243204 0.417853 0.809917 Rh\n0.756796 0.917853 0.690083 Rh\n0.743204 0.082147 0.190083 Rh\n0.206499 0.691415 0.195487 N\n0.293501 0.308585 0.695487 N\n0.706499 0.808585 0.804513 N\n0.793501 0.191415 0.304513 N\n0.317836 0.470290 0.422074 N\n0.182164 0.529710 0.922074 N\n0.817836 0.029710 0.577926 N\n0.682164 0.970290 0.077926 N\n0.030197 0.644160 0.387760 N\n0.469803 0.355840 0.887760 N\n0.530197 0.855840 0.612240 N\n0.969803 0.144160 0.112240 N\n0.483623 0.523237 0.227051 N\n0.016377 0.476763 0.727051 N\n0.983623 0.976763 0.772949 N\n0.516377 0.023237 0.272949 N\n0.076557 0.466493 0.243680 N\n0.423443 0.533507 0.743680 N\n0.576557 0.033507 0.756320 N\n0.923443 0.966493 0.256320 N\n0.435294 0.697386 0.376350 N\n0.064706 0.302614 0.876350 N\n0.935294 0.802614 0.623650 N\n0.564706 0.197386 0.123650 N\n0.913520 0.579780 0.427214 O\n0.586480 0.420220 0.927214 O\n0.413520 0.920220 0.572786 O\n0.086480 0.079780 0.072786 O\n0.011568 0.747028 0.394078 O\n0.488432 0.252972 0.894078 O\n0.511568 0.752972 0.605922 O\n0.988432 0.247028 0.105922 O\n0.221232 0.383456 0.431204 O\n0.278768 0.616544 0.931204 O\n0.721232 0.116544 0.568796 O\n0.778768 0.883456 0.068796 O\n0.042475 0.703099 0.161293 O\n0.457525 0.296901 0.661293 O\n0.542475 0.796901 0.838707 O\n0.957525 0.203099 0.338707 O\n0.454307 0.452125 0.161753 O\n0.045693 0.547875 0.661753 O\n0.954307 0.047875 0.838247 O\n0.545693 0.952125 0.338247 O\n0.455454 0.488723 0.478223 O\n0.044546 0.511277 0.978223 O\n0.955454 0.011277 0.521777 O\n0.544546 0.988723 0.021777 O\n0.342992 0.745134 0.159577 O\n0.157008 0.254866 0.659577 O\n0.842992 0.754866 0.840423 O\n0.657008 0.245134 0.340423 O\n0.646666 0.564172 0.237787 O\n0.853334 0.435828 0.737787 O\n0.146666 0.935828 0.762213 O\n0.353334 0.064172 0.262213 O\n",
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{
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