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{
"id": "mp-1191401",
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"structure_string": "Hf8 Fe16\n1.0\n2.469069 -4.276553 0.000000\n2.469069 4.276553 0.000000\n0.000000 0.000000 16.069032\nHf Fe\n8 16\ndirect\n0.000000 0.000000 0.405848 Hf\n0.000000 0.000000 0.594152 Hf\n0.000000 0.000000 0.905848 Hf\n0.000000 0.000000 0.094152 Hf\n0.333333 0.666667 0.656237 Hf\n0.666667 0.333333 0.343763 Hf\n0.666667 0.333333 0.156237 Hf\n0.333333 0.666667 0.843763 Hf\n0.333333 0.666667 0.374826 Fe\n0.666667 0.333333 0.625174 Fe\n0.666667 0.333333 0.874826 Fe\n0.333333 0.666667 0.125174 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.165018 0.834982 0.250000 Fe\n0.165018 0.330036 0.250000 Fe\n0.669964 0.834982 0.250000 Fe\n0.834982 0.165018 0.750000 Fe\n0.834982 0.669964 0.750000 Fe\n0.330036 0.165018 0.750000 Fe\n",
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{
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"structure_string": "Li8 Co4 C8 O24\n1.0\n9.596595 0.000000 0.000000\n0.000000 7.689419 0.000000\n0.000000 2.788684 7.312551\nLi Co C O\n8 4 8 24\ndirect\n0.632302 0.452855 0.244477 Li\n0.139617 0.804573 0.923914 Li\n0.639617 0.195427 0.076086 Li\n0.132302 0.547145 0.755523 Li\n0.865761 0.015280 0.712120 Li\n0.363680 0.286171 0.420165 Li\n0.863680 0.713829 0.579835 Li\n0.365761 0.984720 0.287880 Li\n0.125137 0.325747 0.183526 Co\n0.625137 0.674253 0.816474 Co\n0.382166 0.821652 0.688860 Co\n0.882166 0.178348 0.311140 Co\n0.394071 0.448220 0.012710 C\n0.894071 0.551780 0.987290 C\n0.994350 0.084139 0.012276 C\n0.494350 0.915861 0.987724 C\n0.497963 0.593189 0.501432 C\n0.997963 0.406811 0.498568 C\n0.115197 0.951226 0.518514 C\n0.615197 0.048774 0.481486 C\n0.335642 0.336410 0.159052 O\n0.820363 0.450648 0.124019 O\n0.030778 0.545978 0.989573 O\n0.530778 0.454022 0.010427 O\n0.320363 0.549352 0.875981 O\n0.878103 0.104956 0.092020 O\n0.835642 0.663590 0.840948 O\n0.108875 0.160842 0.038371 O\n0.495297 0.013863 0.090753 O\n0.995297 0.986137 0.909247 O\n0.608875 0.839158 0.961629 O\n0.604121 0.581122 0.609079 O\n0.378103 0.895044 0.907980 O\n0.991618 0.511380 0.594986 O\n0.397087 0.711455 0.490431 O\n0.897087 0.288545 0.509569 O\n0.491618 0.488620 0.405014 O\n0.167147 0.827380 0.664096 O\n0.104121 0.418878 0.390921 O\n0.480773 0.050880 0.505383 O\n0.696452 0.929998 0.595381 O\n0.196452 0.070002 0.404619 O\n0.980773 0.949120 0.494617 O\n0.667147 0.172620 0.335904 O\n",
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"formula_full": "Li8 Co4 C8 O24",
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{
"id": "mp-1522480",
"created_at": "2022-09-04T14:41:34.617235Z",
"structure_string": "Sr8 Y4 Bi4 O24\n1.0\n8.547666 0.000000 0.000000\n-0.000000 8.547666 -0.000000\n-0.000000 0.000000 8.547666\nSr Y Bi O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 -0.000000 0.000000 Sr\n0.000000 -0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Y\n0.250000 0.750000 0.750000 Y\n0.750000 0.250000 0.750000 Y\n0.750000 0.750000 0.250000 Y\n0.750000 0.750000 0.750000 Bi\n0.750000 0.250000 0.250000 Bi\n0.250000 0.750000 0.250000 Bi\n0.250000 0.250000 0.750000 Bi\n0.214724 0.293998 0.506657 O\n0.214724 0.706002 0.493343 O\n0.785276 0.293998 0.493343 O\n0.785276 0.706002 0.506657 O\n0.293998 0.506657 0.214724 O\n0.706002 0.493343 0.214724 O\n0.293998 0.493343 0.785276 O\n0.706002 0.506657 0.785276 O\n0.506657 0.214724 0.293998 O\n0.493343 0.214724 0.706002 O\n0.493343 0.785276 0.293998 O\n0.506657 0.785276 0.706002 O\n0.285276 0.206002 0.993343 O\n0.285276 0.793998 0.006657 O\n0.714724 0.206002 0.006657 O\n0.714724 0.793998 0.993343 O\n0.206002 0.993343 0.285276 O\n0.793998 0.006657 0.285276 O\n0.206002 0.006657 0.714724 O\n0.793998 0.993343 0.714724 O\n0.993343 0.285276 0.206002 O\n0.006657 0.285276 0.793998 O\n0.006657 0.714724 0.206002 O\n0.993343 0.714724 0.793998 O\n",
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"formula_full": "Sr8 Y4 Bi4 O24",
"formula_reduced": "Sr2YBiO6",
"formula_anonymous": "ABC2D6",
"energy": -286.17093681,
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"spacegroup": 201
},
{
"id": "mp-1222870",
"created_at": "2022-09-04T14:41:34.642079Z",
"structure_string": "La1 Mo6 Se4 S4\n1.0\n6.699268 0.000000 0.000000\n-0.012255 6.705357 0.000000\n-0.092297 -0.029028 6.768346\nLa Mo Se S\n1 6 4 4\ndirect\n0.996286 0.009037 0.998495 La\n0.233043 0.555201 0.577150 Mo\n0.560335 0.417142 0.763330 Mo\n0.419316 0.230758 0.441648 Mo\n0.770858 0.439109 0.420716 Mo\n0.440832 0.577103 0.235119 Mo\n0.583681 0.769382 0.555746 Mo\n0.378423 0.754290 0.875853 Se\n0.241237 0.876986 0.373899 Se\n0.881870 0.625223 0.756361 Se\n0.622810 0.242322 0.121324 Se\n0.244350 0.242701 0.751596 S\n0.757279 0.753185 0.246528 S\n0.739246 0.130909 0.619973 S\n0.130433 0.376653 0.262261 S\n",
"nsites": 15,
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"formula_full": "La1 Mo6 Se4 S4",
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{
"id": "mp-1177617",
"created_at": "2022-09-04T14:41:34.596358Z",
"structure_string": "Li6 Mn8 O16\n1.0\n6.081225 0.000000 0.000000\n-0.351116 6.097382 0.000000\n-0.061773 -0.096668 8.122754\nLi Mn O\n6 8 16\ndirect\n0.259619 0.740629 0.750274 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.740381 0.259371 0.249726 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Mn\n0.250618 0.750023 0.250275 Mn\n0.247386 0.250197 0.250814 Mn\n0.500000 0.000000 0.500000 Mn\n0.749913 0.752360 0.249886 Mn\n0.250087 0.247640 0.750114 Mn\n0.752614 0.749803 0.749186 Mn\n0.749382 0.249977 0.749725 Mn\n0.981233 0.494309 0.761341 O\n0.218815 0.282376 0.993220 O\n0.230709 0.730439 0.010545 O\n0.480583 0.993262 0.261084 O\n0.515788 0.467786 0.750719 O\n0.781185 0.717624 0.006780 O\n0.769291 0.269561 0.989455 O\n0.020230 0.963693 0.250759 O\n0.018767 0.505691 0.238659 O\n0.270828 0.769361 0.489894 O\n0.279209 0.217591 0.507805 O\n0.484212 0.532214 0.249281 O\n0.729172 0.230639 0.510106 O\n0.720791 0.782409 0.492195 O\n0.979770 0.036307 0.749241 O\n0.519417 0.006738 0.738916 O\n",
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"volume": 301.18807813175704,
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"formula_full": "Li6 Mn8 O16",
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"energy": -225.88021922,
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{
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"structure_string": "K2 V6 O16\n1.0\n8.603350 0.000000 0.000000\n0.000000 5.120652 0.000000\n0.000000 1.198820 7.798827\nK V O\n2 6 16\ndirect\n0.250000 0.033315 0.059333 K\n0.750000 0.966685 0.940667 K\n0.555029 0.447086 0.316276 V\n0.944971 0.447086 0.316276 V\n0.750000 0.926089 0.426119 V\n0.444971 0.552914 0.683724 V\n0.250000 0.073911 0.573881 V\n0.055029 0.552914 0.683724 V\n0.588226 0.677930 0.494231 O\n0.088226 0.322070 0.505769 O\n0.250000 0.903299 0.415617 O\n0.601445 0.122718 0.274162 O\n0.436877 0.578674 0.165465 O\n0.411774 0.322070 0.505769 O\n0.750000 0.096701 0.584383 O\n0.563123 0.421326 0.834535 O\n0.398555 0.877282 0.725838 O\n0.750000 0.593048 0.242217 O\n0.063123 0.578674 0.165465 O\n0.101445 0.877282 0.725838 O\n0.898555 0.122718 0.274162 O\n0.250000 0.406952 0.757783 O\n0.936877 0.421326 0.834535 O\n0.911774 0.677930 0.494231 O\n",
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"spacegroup": 11
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{
"id": "mp-1097599",
"created_at": "2022-09-04T14:41:34.689504Z",
"structure_string": "Hf2 Cu1 Tc1\n1.0\n-5.004099 5.546798 7.894786\n5.004099 -5.546798 7.894786\n5.004099 5.546798 -7.894786\nHf Cu Tc\n2 1 1\ndirect\n0.000000 0.274889 0.274889 Hf\n0.000000 0.725111 0.725111 Hf\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Tc\n",
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{
"id": "mp-1233511",
"created_at": "2022-09-04T14:41:34.697116Z",
"structure_string": "Mg1 V4 P4 O20\n1.0\n4.847631 -0.151203 1.811862\n1.176743 9.568625 3.428840\n-0.041262 0.017280 7.421348\nMg V P O\n1 4 4 20\ndirect\n0.259428 0.695123 0.569313 Mg\n0.016563 0.502793 0.032547 V\n0.985561 0.760996 0.246378 V\n0.465712 0.254566 0.771655 V\n0.950170 0.024164 0.489747 V\n0.595829 0.051152 0.187336 P\n0.373129 0.447686 0.320398 P\n0.345707 0.943942 0.787429 P\n0.684998 0.544683 0.703918 P\n0.287157 0.080917 0.297840 O\n0.159086 0.401519 0.257547 O\n0.058590 0.838740 0.397520 O\n0.271691 0.846765 0.000603 O\n0.278352 0.597236 0.343543 O\n0.294536 0.098536 0.788470 O\n0.385193 0.348527 0.529252 O\n0.204224 0.326918 0.921870 O\n0.770324 0.096807 0.284428 O\n0.178004 0.910900 0.669923 O\n0.657177 0.435239 0.165579 O\n0.385964 0.582061 0.828979 O\n0.840456 0.156875 0.581971 O\n0.645466 0.139963 0.966475 O\n0.918438 0.576493 0.764964 O\n0.671771 0.895631 0.201138 O\n0.690017 0.646125 0.491728 O\n0.924522 0.654705 0.094619 O\n0.655841 0.913468 0.675602 O\n0.721099 0.389969 0.709589 O\n",
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"formula_full": "Mg1 V4 P4 O20",
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{
"id": "mp-29417",
"created_at": "2022-09-04T14:41:34.720409Z",
"structure_string": "Na6 Sc2 Br12\n1.0\n3.701947 -6.411960 0.000000\n3.701947 6.411960 0.000000\n0.000000 0.000000 13.245034\nNa Sc Br\n6 2 12\ndirect\n0.666667 0.333333 0.461583 Na\n0.666667 0.333333 0.038417 Na\n0.333333 0.666667 0.538417 Na\n0.333333 0.666667 0.961583 Na\n0.000000 0.000000 0.750000 Na\n0.000000 0.000000 0.250000 Na\n0.666667 0.333333 0.750000 Sc\n0.333333 0.666667 0.250000 Sc\n0.368077 0.319390 0.869461 Br\n0.951313 0.319390 0.630539 Br\n0.368077 0.048687 0.630539 Br\n0.680610 0.631923 0.630539 Br\n0.951313 0.631923 0.869461 Br\n0.680610 0.048687 0.869461 Br\n0.319390 0.368077 0.369461 Br\n0.631923 0.951313 0.369461 Br\n0.048687 0.680610 0.369461 Br\n0.631923 0.680610 0.130539 Br\n0.048687 0.368077 0.130539 Br\n0.319390 0.951313 0.130539 Br\n",
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