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{
"id": "mp-1034329",
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"structure_string": "Na1 Mg14 Sb1 O16\n1.0\n8.661117 0.000000 -0.000000\n0.000000 8.713842 0.000000\n-0.000000 0.000000 4.358476\nNa Mg Sb O\n1 14 1 16\ndirect\n-0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.232702 0.500000 Mg\n-0.000000 0.767298 0.500000 Mg\n0.500000 0.246652 0.500000 Mg\n0.500000 0.753348 0.500000 Mg\n0.248154 0.000000 0.500000 Mg\n0.261326 0.500000 0.500000 Mg\n0.751846 0.000000 0.500000 Mg\n0.738674 0.500000 0.500000 Mg\n0.254780 0.240082 0.000000 Mg\n0.254780 0.759918 0.000000 Mg\n0.745220 0.240082 -0.000000 Mg\n0.745220 0.759918 0.000000 Mg\n-0.000000 0.500000 0.000000 Sb\n0.266127 0.000000 0.000000 O\n0.264499 0.500000 -0.000000 O\n0.733873 0.000000 -0.000000 O\n0.735501 0.500000 0.000000 O\n0.248760 0.252381 0.500000 O\n0.248760 0.747619 0.500000 O\n0.751240 0.252381 0.500000 O\n0.751240 0.747619 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.248387 0.000000 O\n-0.000000 0.751613 0.000000 O\n0.500000 0.252082 -0.000000 O\n0.500000 0.747918 0.000000 O\n",
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{
"id": "mp-5387",
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"structure_string": "Y2 Nb2 O8\n1.0\n5.573923 3.590368 0.000000\n-5.573923 3.590368 0.000000\n0.000000 3.450908 3.836484\nY Nb O\n2 2 8\ndirect\n0.628025 0.371975 0.750000 Y\n0.371975 0.628025 0.250000 Y\n0.108771 0.891229 0.750000 Nb\n0.891229 0.108771 0.250000 Nb\n0.217188 0.282567 0.798602 O\n0.717433 0.782812 0.701398 O\n0.782812 0.717433 0.201398 O\n0.282567 0.217188 0.298602 O\n0.949964 0.370577 0.340362 O\n0.629423 0.050036 0.159638 O\n0.050036 0.629423 0.659638 O\n0.370577 0.949964 0.840362 O\n",
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"formula_full": "Y2 Nb2 O8",
"formula_reduced": "YNbO4",
"formula_anonymous": "ABC4",
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"spacegroup": 15
},
{
"id": "mp-556656",
"created_at": "2022-09-04T14:40:28.309472Z",
"structure_string": "Mn12 B28 Cl4 O52\n1.0\n8.776410 0.000000 0.000000\n0.000000 8.778342 0.000000\n0.000000 0.000000 12.431005\nMn B Cl O\n12 28 4 52\ndirect\n0.480827 0.535782 0.499098 Mn\n0.761197 0.252299 0.219566 Mn\n0.980827 0.464218 0.499098 Mn\n0.738803 0.252299 0.719566 Mn\n0.982230 0.036138 0.503134 Mn\n0.261197 0.747701 0.219566 Mn\n0.519173 0.464218 0.999098 Mn\n0.019173 0.535782 0.999098 Mn\n0.517770 0.036138 0.003134 Mn\n0.238803 0.747701 0.719566 Mn\n0.482230 0.963862 0.503134 Mn\n0.017770 0.963862 0.003134 Mn\n0.753505 0.599144 0.668709 B\n0.002949 0.504711 0.248808 B\n0.458514 0.249184 0.351536 B\n0.257786 0.246837 0.496077 B\n0.002041 0.996606 0.250416 B\n0.502041 0.003394 0.250416 B\n0.904717 0.750043 0.819856 B\n0.246495 0.400856 0.168709 B\n0.246118 0.097880 0.169597 B\n0.041486 0.249184 0.851536 B\n0.595283 0.750043 0.319856 B\n0.541486 0.750816 0.851536 B\n0.253882 0.097880 0.669597 B\n0.757786 0.753163 0.496077 B\n0.753882 0.902120 0.669597 B\n0.746495 0.599144 0.168709 B\n0.997959 0.003394 0.750416 B\n0.253505 0.400856 0.668709 B\n0.958514 0.750816 0.351536 B\n0.502949 0.495289 0.248808 B\n0.242214 0.246837 0.996077 B\n0.997051 0.495289 0.748808 B\n0.497051 0.504711 0.748808 B\n0.404717 0.249957 0.819856 B\n0.095283 0.249957 0.319856 B\n0.746118 0.902120 0.169597 B\n0.742214 0.753163 0.996077 B\n0.497959 0.996606 0.750416 B\n0.773565 0.250154 0.510644 Cl\n0.226435 0.749846 0.010644 Cl\n0.273565 0.749846 0.510644 Cl\n0.726435 0.250154 0.010644 Cl\n0.615102 0.676806 0.934751 O\n0.470029 0.841702 0.274167 O\n0.970029 0.158298 0.274167 O\n0.815156 0.636957 0.064875 O\n0.884898 0.676806 0.434751 O\n0.643213 0.817774 0.422173 O\n0.660362 0.487888 0.726297 O\n0.532399 0.907712 0.851380 O\n0.041671 0.667410 0.277704 O\n0.529971 0.158298 0.774167 O\n0.179415 0.124338 0.062901 O\n0.384898 0.323194 0.434751 O\n0.593032 0.535195 0.153117 O\n0.835978 0.023822 0.724175 O\n0.406968 0.464805 0.653117 O\n0.906968 0.535195 0.653117 O\n0.820585 0.875662 0.562901 O\n0.356787 0.182226 0.922173 O\n0.045969 0.406108 0.339027 O\n0.339638 0.512112 0.226297 O\n0.454031 0.406108 0.839027 O\n0.664022 0.023822 0.224175 O\n0.029971 0.841702 0.774167 O\n0.115102 0.323194 0.934751 O\n0.315156 0.363043 0.064875 O\n0.467601 0.092288 0.351380 O\n0.967601 0.907712 0.351380 O\n0.954031 0.593892 0.839027 O\n0.184844 0.363043 0.564875 O\n0.272233 0.250038 0.735673 O\n0.592231 0.942876 0.659320 O\n0.684844 0.636957 0.564875 O\n0.679415 0.875662 0.062901 O\n0.092231 0.057124 0.659320 O\n0.545969 0.593892 0.339027 O\n0.335978 0.976178 0.724175 O\n0.093032 0.464805 0.153117 O\n0.458329 0.667410 0.777704 O\n0.839638 0.487888 0.226297 O\n0.541671 0.332590 0.277704 O\n0.727767 0.749962 0.235673 O\n0.407769 0.057124 0.159320 O\n0.958329 0.332590 0.777704 O\n0.160362 0.512112 0.726297 O\n0.227767 0.250038 0.235673 O\n0.320585 0.124338 0.562901 O\n0.032399 0.092288 0.851380 O\n0.164022 0.976178 0.224175 O\n0.772233 0.749962 0.735673 O\n0.907769 0.942876 0.159320 O\n0.143213 0.182226 0.422173 O\n0.856787 0.817774 0.922173 O\n",
"nsites": 96,
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"elements": [
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],
"chemical_system": "B-Cl-Mn-O",
"density": 3.3563069978013464,
"density_atomic": 0.10023873829528065,
"volume": 957.7135709470496,
"volume_molar": 6.007797845838937,
"formula_full": "Mn12 B28 Cl4 O52",
"formula_reduced": "Mn3B7ClO13",
"formula_anonymous": "AB3C7D13",
"energy": -817.6207676200002,
"energy_per_atom": -8.516882996041668,
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"updated_at": "2021-11-28T01:34:47.290000Z",
"spacegroup": 29
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{
"id": "mp-1235514",
"created_at": "2022-09-04T14:40:28.303328Z",
"structure_string": "K2 Ba1 Li1 Co1 N6 O12\n1.0\n6.949560 -0.011628 -3.960094\n-2.149184 6.200149 -3.740991\n-0.113242 0.114333 7.854477\nK Ba Li Co N O\n2 1 1 1 6 12\ndirect\n0.221394 0.715332 0.408043 K\n0.813352 0.307290 0.591957 K\n0.502815 0.484741 0.000000 Ba\n0.431698 0.915167 0.000000 Li\n0.996015 0.993118 0.000000 Co\n0.176622 0.798625 0.000000 N\n0.812987 0.191935 0.000001 N\n0.190287 0.192120 0.390073 N\n0.800215 0.802047 0.609927 N\n0.187280 0.182654 0.999999 N\n0.806185 0.803444 0.000000 N\n0.652879 0.153773 0.807958 O\n0.844921 0.345815 0.192043 O\n0.167063 0.675885 0.807556 O\n0.359505 0.868328 0.192444 O\n0.344963 0.146786 0.000001 O\n0.655386 0.630027 0.489650 O\n0.837519 0.639116 0.000000 O\n0.650060 0.841523 0.000000 O\n0.821452 0.856693 0.490973 O\n0.330478 0.365719 0.509027 O\n0.165737 0.140377 0.510350 O\n0.155292 0.346813 0.000000 O\n",
"nsites": 23,
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"elements": [
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"density": 2.7272705414582497,
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"formula_full": "K2 Ba1 Li1 Co1 N6 O12",
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"spacegroup": 8
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{
"id": "mp-1175544",
"created_at": "2022-09-04T14:40:28.303157Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.049881 0.000000 0.000000\n-1.568822 5.723337 0.000000\n-1.956575 -0.557722 9.873243\nLi Mn Co O\n9 2 5 16\ndirect\n0.500624 0.125705 0.883522 Li\n0.000000 0.000000 0.000000 Li\n0.006090 0.256183 0.760687 Li\n0.499376 0.874295 0.116478 Li\n0.993910 0.743817 0.239313 Li\n0.497087 0.620864 0.374812 Li\n0.000000 0.500000 0.500000 Li\n0.502913 0.379136 0.625188 Li\n0.000000 0.500000 0.000000 Li\n0.000414 0.747125 0.753812 Mn\n0.999586 0.252875 0.246188 Mn\n0.495335 0.617250 0.879208 Co\n0.504665 0.382750 0.120792 Co\n0.497243 0.124059 0.373992 Co\n0.000000 0.000000 0.500000 Co\n0.502757 0.875941 0.626008 Co\n0.252188 0.803576 0.923343 O\n0.727039 0.683811 0.051407 O\n0.761642 0.933616 0.798814 O\n0.245141 0.524174 0.192461 O\n0.753675 0.422468 0.301181 O\n0.235286 0.297980 0.432006 O\n0.735221 0.176348 0.552303 O\n0.232155 0.038945 0.683660 O\n0.754859 0.475826 0.807539 O\n0.272961 0.316189 0.948593 O\n0.246325 0.577532 0.698819 O\n0.747812 0.196424 0.076657 O\n0.238358 0.066384 0.201186 O\n0.767845 0.961055 0.316340 O\n0.264779 0.823652 0.447697 O\n0.764714 0.702020 0.567994 O\n",
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{
"id": "mp-1034024",
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"structure_string": "Mg14 Ti1 B1 O16\n1.0\n8.572135 0.000000 0.000000\n0.000000 8.572135 -0.000000\n0.000000 -0.000000 4.246377\nMg Ti B O\n14 1 1 16\ndirect\n0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Mg\n0.000000 0.254476 0.500000 Mg\n0.000000 0.745524 0.500000 Mg\n0.500000 0.254345 0.500000 Mg\n0.500000 0.745655 0.500000 Mg\n0.254476 0.000000 0.500000 Mg\n0.254345 0.500000 0.500000 Mg\n0.745524 0.000000 0.500000 Mg\n0.745655 0.500000 0.500000 Mg\n0.256704 0.256704 -0.000000 Mg\n0.256704 0.743296 0.000000 Mg\n0.743296 0.256704 -0.000000 Mg\n0.743296 0.743296 0.000000 Mg\n0.000000 0.000000 -0.000000 Ti\n0.500000 0.500000 -0.000000 B\n0.245277 0.000000 -0.000000 O\n0.236458 0.500000 -0.000000 O\n0.754723 0.000000 0.000000 O\n0.763542 0.500000 0.000000 O\n0.249553 0.249553 0.500000 O\n0.249553 0.750447 0.500000 O\n0.750447 0.249553 0.500000 O\n0.750447 0.750447 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.245277 -0.000000 O\n0.000000 0.754723 0.000000 O\n0.500000 0.236458 0.000000 O\n0.500000 0.763542 -0.000000 O\n",
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"formula_full": "Mg14 Ti1 B1 O16",
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{
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"structure_string": "Sr2 In4\n1.0\n2.548326 -4.413830 0.000000\n2.548326 4.413830 0.000000\n0.000000 0.000000 8.127298\nSr In\n2 4\ndirect\n0.000000 0.000000 0.750000 Sr\n0.000000 0.000000 0.250000 Sr\n0.333333 0.666667 0.954584 In\n0.666667 0.333333 0.454584 In\n0.333333 0.666667 0.545416 In\n0.666667 0.333333 0.045416 In\n",
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{
"id": "mp-1186881",
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"structure_string": "Rb3 Ti1\n1.0\n6.229364 0.000000 0.000000\n0.000000 6.229364 0.000000\n0.000000 0.000000 6.229364\nRb Ti\n3 1\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Ti\n",
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{
"id": "mp-1099330",
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"structure_string": "Ce1 Mg6 Ga1\n1.0\n3.281147 -5.787738 0.000000\n3.281147 5.787738 0.000000\n0.000000 0.000000 4.967454\nCe Mg Ga\n1 6 1\ndirect\n0.179050 0.820950 0.000000 Ce\n0.181769 0.334429 0.000000 Mg\n0.665571 0.818231 0.000000 Mg\n0.662968 0.337032 0.000000 Mg\n0.337915 0.184801 0.500000 Mg\n0.815199 0.662085 0.500000 Mg\n0.829821 0.170179 0.500000 Mg\n0.327707 0.672293 0.500000 Ga\n",
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