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{
"id": "mp-1249065",
"created_at": "2022-09-04T14:40:25.147480Z",
"structure_string": "Nd12 Al3 Si15 N21 O21\n1.0\n6.857576 0.071253 -0.114126\n0.062133 6.785175 0.093113\n-0.326822 0.280980 21.089207\nNd Al Si N O\n12 3 15 21 21\ndirect\n0.431542 0.244986 0.234866 Nd\n0.409416 0.402158 0.587817 Nd\n0.336412 0.674843 0.039657 Nd\n0.412050 0.285373 0.933301 Nd\n0.339018 0.740468 0.427683 Nd\n0.274514 0.745571 0.742587 Nd\n0.621829 0.118449 0.086692 Nd\n0.706205 0.269183 0.405126 Nd\n0.581899 0.888909 0.593538 Nd\n0.574102 0.255292 0.758400 Nd\n0.682647 0.704956 0.206587 Nd\n0.650775 0.814767 0.884679 Nd\n0.875078 0.898515 0.009143 Al\n0.099614 0.024861 0.322906 Al\n0.120857 0.902857 0.554283 Al\n0.103960 0.506165 0.164336 Si\n0.987498 0.049777 0.659940 Si\n0.914244 0.553325 0.496722 Si\n0.886957 0.454806 0.838703 Si\n0.794882 0.512017 0.062756 Si\n0.890259 0.330058 0.273854 Si\n0.816746 0.716762 0.362469 Si\n0.888454 0.433639 0.632207 Si\n0.756936 0.643471 0.706288 Si\n0.859467 0.314340 0.966888 Si\n0.236801 0.211693 0.457522 Si\n0.175756 0.055760 0.108783 Si\n0.255869 0.841581 0.193320 Si\n0.165198 0.140204 0.806888 Si\n0.143781 0.756493 0.891429 Si\n0.753839 0.503578 0.315814 N\n0.521173 0.618362 0.672149 N\n0.338942 0.593919 0.185631 N\n0.270978 0.375400 0.820713 N\n0.130741 0.672092 0.510703 N\n0.129260 0.544742 0.831123 N\n0.833954 0.097123 0.315283 N\n0.749305 0.634688 0.436776 N\n0.693465 0.946962 0.340811 N\n0.691590 0.742781 0.047187 N\n0.728173 0.088645 0.960966 N\n0.724715 0.413484 0.144475 N\n0.889383 0.369580 0.191567 N\n0.585740 0.167322 0.650381 N\n0.781700 0.226295 0.667745 N\n0.732404 0.583339 0.784878 N\n0.773199 0.503233 0.560507 N\n0.751521 0.464432 0.904971 N\n0.501274 0.977157 0.179093 N\n0.320328 0.054296 0.518100 N\n0.395354 0.000051 0.818717 N\n0.500464 0.394924 0.030448 O\n0.319641 0.023269 0.047829 O\n0.255548 0.947392 0.264944 O\n0.220863 0.270973 0.143866 O\n0.190001 0.893871 0.637568 O\n0.242706 0.078681 0.393603 O\n0.394930 0.390507 0.448198 O\n0.125163 0.071953 0.731532 O\n0.368001 0.688097 0.922723 O\n0.015676 0.730669 0.198701 O\n0.894566 0.004451 0.577220 O\n0.040984 0.761759 0.964178 O\n0.958336 0.044299 0.074491 O\n0.009712 0.317918 0.463644 O\n0.920775 0.216020 0.817705 O\n0.037090 0.560761 0.088139 O\n0.053741 0.769186 0.359585 O\n0.839867 0.867948 0.693813 O\n0.124421 0.299993 0.291303 O\n0.105625 0.311959 0.630476 O\n0.092089 0.286611 0.953073 O\n",
"nsites": 72,
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"elements": [
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],
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"density": 4.847886820209429,
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"volume": 980.7476869752874,
"volume_molar": 8.203056418068886,
"formula_full": "Nd12 Al3 Si15 N21 O21",
"formula_reduced": "Nd4AlSi5(NO)7",
"formula_anonymous": "AB4C5D7E7",
"energy": -575.5316454900001,
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"updated_at": "2021-11-28T01:34:53.810000Z",
"spacegroup": 1
},
{
"id": "mp-1111203",
"created_at": "2022-09-04T14:40:18.310169Z",
"structure_string": "K2 Rb1 Tl1 Br6\n1.0\n0.000000 6.002931 6.002931\n6.002931 0.000000 6.002931\n6.002931 6.002931 0.000000\nK Rb Tl Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Tl\n0.768964 0.231036 0.231036 Br\n0.231036 0.231036 0.768964 Br\n0.231036 0.768964 0.768964 Br\n0.231036 0.768964 0.231036 Br\n0.768964 0.231036 0.768964 Br\n0.768964 0.768964 0.231036 Br\n",
"nsites": 10,
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"elements": [
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"Tl",
"Br"
],
"chemical_system": "Br-K-Rb-Tl",
"density": 3.2527767120856708,
"density_atomic": 0.023114257653440624,
"volume": 432.6334053177551,
"volume_molar": 26.05379264301654,
"formula_full": "K2 Rb1 Tl1 Br6",
"formula_reduced": "K2RbTlBr6",
"formula_anonymous": "ABC2D6",
"energy": -30.271684910000005,
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"band_gap": 1.5429,
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"updated_at": "2021-11-28T01:34:53.808000Z",
"spacegroup": 225
},
{
"id": "mp-1518170",
"created_at": "2022-09-04T14:39:57.867289Z",
"structure_string": "Sr8 La4 Sb4 O24\n1.0\n8.539924 0.000000 0.000000\n0.000000 8.539924 0.000000\n0.000000 0.000000 8.539924\nSr La Sb 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\n0.750000 0.750000 0.750000 La\n0.750000 0.250000 0.250000 La\n0.250000 0.750000 0.250000 La\n0.250000 0.250000 0.750000 La\n0.250000 0.250000 0.250000 Sb\n0.250000 0.750000 0.750000 Sb\n0.750000 0.250000 0.750000 Sb\n0.750000 0.750000 0.250000 Sb\n0.214405 0.292969 0.479786 O\n0.214405 0.707031 0.520214 O\n0.785595 0.292969 0.520214 O\n0.785595 0.707031 0.479786 O\n0.292969 0.479786 0.214405 O\n0.707031 0.520214 0.214405 O\n0.292969 0.520214 0.785595 O\n0.707031 0.479786 0.785595 O\n0.479786 0.214405 0.292969 O\n0.520214 0.214405 0.707031 O\n0.520214 0.785595 0.292969 O\n0.479786 0.785595 0.707031 O\n0.285595 0.207031 0.020214 O\n0.285595 0.792969 0.979786 O\n0.714405 0.207031 0.979786 O\n0.714405 0.792969 0.020214 O\n0.207031 0.020214 0.285595 O\n0.792969 0.979786 0.285595 O\n0.207031 0.979786 0.714405 O\n0.792969 0.020214 0.714405 O\n0.020214 0.285595 0.207031 O\n0.979786 0.285595 0.792969 O\n0.979786 0.714405 0.207031 O\n0.020214 0.714405 0.792969 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"La",
"Sb",
"O"
],
"chemical_system": "La-O-Sb-Sr",
"density": 5.672553344815445,
"density_atomic": 0.06422409216740055,
"volume": 622.8192357431806,
"volume_molar": 9.376762764202642,
"formula_full": "Sr8 La4 Sb4 O24",
"formula_reduced": "Sr2LaSbO6",
"formula_anonymous": "ABC2D6",
"energy": -289.04385993,
"energy_per_atom": -7.2260964982499996,
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"spacegroup": 201
},
{
"id": "mp-626085",
"created_at": "2022-09-04T14:39:57.599855Z",
"structure_string": "Si4 H4 O10\n1.0\n5.094856 0.000000 0.000000\n-0.378284 6.106182 0.000000\n-2.383510 -2.965271 7.584810\nSi H O\n4 4 10\ndirect\n0.657861 0.491072 0.215051 Si\n0.420511 0.498346 0.797265 Si\n0.945719 0.808319 0.819263 Si\n0.122073 0.179251 0.205144 Si\n0.812082 0.449063 0.982579 H\n0.755641 0.828300 0.458233 H\n0.086160 0.061864 0.686300 H\n0.229725 0.128754 0.473806 H\n0.639451 0.492049 0.003191 O\n0.942559 0.993523 0.008195 O\n0.943104 0.390650 0.261493 O\n0.665149 0.607551 0.741163 O\n0.222660 0.684073 0.861261 O\n0.390402 0.305984 0.177171 O\n0.661088 0.757452 0.328006 O\n0.276980 0.239205 0.676844 O\n0.934487 0.926056 0.673266 O\n0.195152 0.049632 0.342175 O\n",
"nsites": 18,
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"elements": [
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"H",
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],
"chemical_system": "H-O-Si",
"density": 1.9448679139050398,
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"volume": 235.96433410600238,
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"formula_full": "Si4 H4 O10",
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"formula_anonymous": "A2B2C5",
"energy": -129.16021174,
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"updated_at": "2021-11-28T01:34:53.805000Z",
"spacegroup": 1
},
{
"id": "mp-1022216",
"created_at": "2022-09-04T14:40:25.656979Z",
"structure_string": "Mg12 Ga2 Fe2\n1.0\n4.868646 0.000000 0.000000\n0.000000 6.088410 0.000000\n0.000000 0.000000 10.585004\nMg Ga Fe\n12 2 2\ndirect\n0.500000 0.248655 0.416867 Mg\n0.500000 0.751345 0.416867 Mg\n0.000000 0.758645 0.087653 Mg\n0.000000 0.241355 0.087653 Mg\n0.000000 0.000000 0.324958 Mg\n0.000000 0.500000 0.330616 Mg\n0.500000 0.748655 0.916867 Mg\n0.500000 0.251345 0.916867 Mg\n0.000000 0.258645 0.587653 Mg\n0.000000 0.741355 0.587653 Mg\n0.000000 0.500000 0.824958 Mg\n0.000000 0.000000 0.830616 Mg\n0.500000 0.500000 0.167871 Ga\n0.500000 0.000000 0.667871 Ga\n0.500000 0.000000 0.167511 Fe\n0.500000 0.500000 0.667511 Fe\n",
"nsites": 16,
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],
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"density": 2.8726493753323536,
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"volume": 313.76400159867507,
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"formula_full": "Mg12 Ga2 Fe2",
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"energy": -40.53521077,
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"updated_at": "2021-11-28T01:34:53.805000Z",
"spacegroup": 38
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{
"id": "mp-1047285",
"created_at": "2022-09-04T14:40:23.147301Z",
"structure_string": "Fe8 O16\n1.0\n2.966564 0.000000 0.000000\n0.000000 8.777199 0.000000\n0.000000 0.000000 10.718071\nFe O\n8 16\ndirect\n0.750000 0.914244 0.103516 Fe\n0.250000 0.585756 0.603516 Fe\n0.750000 0.414244 0.396484 Fe\n0.250000 0.085756 0.896484 Fe\n0.250000 0.051778 0.383398 Fe\n0.750000 0.948222 0.616602 Fe\n0.250000 0.551778 0.116602 Fe\n0.750000 0.448222 0.883398 Fe\n0.750000 0.419644 0.070447 O\n0.250000 0.580356 0.929553 O\n0.750000 0.919644 0.429553 O\n0.250000 0.080356 0.570447 O\n0.750000 0.534427 0.713183 O\n0.250000 0.465573 0.286817 O\n0.750000 0.034427 0.786817 O\n0.250000 0.965573 0.213183 O\n0.750000 0.119292 0.012294 O\n0.250000 0.880708 0.987706 O\n0.750000 0.619292 0.487706 O\n0.250000 0.380708 0.512294 O\n0.250000 0.308466 0.853659 O\n0.750000 0.691534 0.146341 O\n0.750000 0.191534 0.353659 O\n0.250000 0.808466 0.646341 O\n",
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{
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{
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"structure_string": "K1 Gd1 Nb4 O12\n1.0\n0.000000 -3.946751 -3.975414\n0.000000 -3.946751 3.975414\n-7.972475 0.000000 0.000000\nK Gd Nb O\n1 1 4 12\ndirect\n0.016282 0.983718 0.500000 K\n0.472901 0.527099 -0.000000 Gd\n0.509750 0.997874 0.252111 Nb\n0.509750 0.997874 0.747889 Nb\n0.002126 0.490250 0.747889 Nb\n0.002126 0.490250 0.252111 Nb\n0.221714 0.222671 0.237944 O\n0.777329 0.778286 0.237944 O\n0.777329 0.778286 0.762056 O\n0.221714 0.222671 0.762056 O\n0.285885 0.714115 0.265835 O\n0.703152 0.296848 0.197164 O\n0.703152 0.296848 0.802836 O\n0.285885 0.714115 0.734165 O\n0.474315 0.944801 -0.000000 O\n0.528304 0.035012 0.500000 O\n0.055199 0.525685 0.000000 O\n0.964989 0.471696 0.500000 O\n",
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{
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"structure_string": "Y2 Ru1 Au1\n1.0\n-5.290431 6.036104 8.533308\n5.290431 -6.036104 8.533308\n5.290431 6.036104 -8.533308\nY Ru Au\n2 1 1\ndirect\n0.000000 0.222937 0.222937 Y\n0.000000 0.777063 0.777063 Y\n0.000000 0.000000 0.000000 Ru\n0.000000 0.500000 0.500000 Au\n",
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},
{
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"structure_string": "Li8 V12 Co4 O32\n1.0\n8.253806 0.000000 0.000000\n0.000000 8.253806 0.000000\n0.000000 0.000000 8.253806\nLi V Co O\n8 12 4 32\ndirect\n0.003266 0.003266 0.003266 Li\n0.246734 0.246734 0.246734 Li\n0.253266 0.753266 0.746734 Li\n0.496734 0.996734 0.503266 Li\n0.503266 0.496734 0.996734 Li\n0.746734 0.253266 0.753266 Li\n0.753266 0.746734 0.253266 Li\n0.996734 0.503266 0.496734 Li\n0.125187 0.124813 0.625000 V\n0.125000 0.374813 0.875187 V\n0.124813 0.625000 0.125187 V\n0.375187 0.375000 0.625187 V\n0.375000 0.625187 0.375187 V\n0.374813 0.875187 0.125000 V\n0.625187 0.375187 0.375000 V\n0.625000 0.125187 0.124813 V\n0.624813 0.875000 0.874813 V\n0.875187 0.125000 0.374813 V\n0.875000 0.874813 0.624813 V\n0.874813 0.624813 0.875000 V\n0.125000 0.875000 0.375000 Co\n0.375000 0.125000 0.875000 Co\n0.625000 0.625000 0.625000 Co\n0.875000 0.375000 0.125000 Co\n0.109610 0.113542 0.386917 O\n0.113083 0.890390 0.613542 O\n0.114796 0.614796 0.885204 O\n0.136458 0.140390 0.863083 O\n0.113542 0.386917 0.109610 O\n0.135204 0.364796 0.635204 O\n0.136917 0.636458 0.359610 O\n0.140390 0.863083 0.136458 O\n0.359610 0.136917 0.636458 O\n0.363083 0.363542 0.859610 O\n0.364796 0.635204 0.135204 O\n0.386458 0.613083 0.609610 O\n0.363542 0.859610 0.363083 O\n0.385204 0.385204 0.385204 O\n0.386917 0.109610 0.113542 O\n0.390390 0.886458 0.886917 O\n0.609610 0.386458 0.613083 O\n0.613083 0.609610 0.386458 O\n0.614796 0.885204 0.114796 O\n0.636458 0.359610 0.136917 O\n0.613542 0.113083 0.890390 O\n0.635204 0.135204 0.364796 O\n0.636917 0.863542 0.640390 O\n0.640390 0.636917 0.863542 O\n0.859610 0.363083 0.363542 O\n0.863083 0.136458 0.140390 O\n0.864796 0.864796 0.864796 O\n0.886458 0.886917 0.390390 O\n0.863542 0.640390 0.636917 O\n0.885204 0.114796 0.614796 O\n0.886917 0.390390 0.886458 O\n0.890390 0.613542 0.113083 O\n",
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"elements": [
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"formula_full": "Li8 V12 Co4 O32",
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"updated_at": "2021-11-28T01:34:53.802000Z",
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},
{
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"structure_string": "Eu1 Ga4\n1.0\n-2.228714 2.228714 5.357545\n2.228714 -2.228714 5.357545\n2.228714 2.228714 -5.357545\nEu Ga\n1 4\ndirect\n0.000000 0.000000 0.000000 Eu\n0.617088 0.617088 0.000000 Ga\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ga\n0.382912 0.382912 0.000000 Ga\n",
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"volume": 106.44726347994518,
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"formula_full": "Eu1 Ga4",
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"energy_uncorrected": -24.63986528,
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"updated_at": "2021-11-28T01:34:53.802000Z",
"spacegroup": 139
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{
"id": "mp-1184321",
"created_at": "2022-09-04T14:40:10.023214Z",
"structure_string": "Eu2 Mg4\n1.0\n0.000000 4.435274 4.435274\n4.435274 0.000000 4.435274\n4.435274 4.435274 0.000000\nEu Mg\n2 4\ndirect\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Eu\n0.125000 0.625000 0.125000 Mg\n0.125000 0.125000 0.125000 Mg\n0.625000 0.125000 0.125000 Mg\n0.125000 0.125000 0.625000 Mg\n",
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}
]
}