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{
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"results": [
{
"id": "mp-1195883",
"created_at": "2022-09-04T14:47:40.425057Z",
"structure_string": "Rb16 Mn8 Si40 O96\n1.0\n-13.627353 0.000000 0.000000\n0.000000 0.000000 -13.861931\n0.000000 -13.980793 0.000000\nRb Mn Si O\n16 8 40 96\ndirect\n0.372054 0.651629 0.861539 Rb\n0.872054 0.348371 0.638461 Rb\n0.627946 0.848371 0.361539 Rb\n0.127946 0.151629 0.138461 Rb\n0.627946 0.348371 0.138461 Rb\n0.127946 0.651629 0.361539 Rb\n0.372054 0.151629 0.638461 Rb\n0.872054 0.848371 0.861539 Rb\n0.118059 0.893871 0.602897 Rb\n0.618059 0.106129 0.897103 Rb\n0.881941 0.606129 0.102897 Rb\n0.381941 0.393871 0.397103 Rb\n0.881941 0.106129 0.397103 Rb\n0.381941 0.893871 0.102897 Rb\n0.118059 0.393871 0.897103 Rb\n0.618059 0.606129 0.602897 Rb\n0.126467 0.440675 0.167979 Mn\n0.626467 0.559325 0.332021 Mn\n0.873533 0.059325 0.667979 Mn\n0.373533 0.940675 0.832021 Mn\n0.873533 0.559325 0.832021 Mn\n0.373533 0.440675 0.667979 Mn\n0.126467 0.940675 0.332021 Mn\n0.626467 0.059325 0.167979 Mn\n0.373473 0.103173 0.333073 Si\n0.873473 0.896827 0.166927 Si\n0.626527 0.396827 0.833073 Si\n0.126527 0.603173 0.666927 Si\n0.626527 0.896827 0.666927 Si\n0.126527 0.103173 0.833073 Si\n0.373473 0.603173 0.166927 Si\n0.873473 0.396827 0.333073 Si\n0.909568 0.132095 0.885806 Si\n0.409568 0.867905 0.614194 Si\n0.090432 0.367905 0.385806 Si\n0.590432 0.632095 0.114194 Si\n0.090432 0.867905 0.114194 Si\n0.590432 0.132095 0.385806 Si\n0.909568 0.632095 0.614194 Si\n0.409568 0.367905 0.885806 Si\n0.850500 0.605685 0.404268 Si\n0.350500 0.394315 0.095732 Si\n0.149500 0.894315 0.904268 Si\n0.649500 0.105685 0.595732 Si\n0.149500 0.394315 0.595732 Si\n0.649500 0.605685 0.904268 Si\n0.850500 0.105685 0.095732 Si\n0.350500 0.894315 0.404268 Si\n0.595264 0.316652 0.635067 Si\n0.095264 0.683348 0.864933 Si\n0.404736 0.183348 0.135067 Si\n0.904736 0.816652 0.364933 Si\n0.404736 0.683348 0.364933 Si\n0.904736 0.316652 0.135067 Si\n0.595264 0.816652 0.864933 Si\n0.095264 0.183348 0.635067 Si\n0.671547 0.843034 0.075826 Si\n0.171547 0.156966 0.424174 Si\n0.328453 0.656966 0.575826 Si\n0.828453 0.343034 0.924174 Si\n0.328453 0.156966 0.924174 Si\n0.828453 0.843034 0.575826 Si\n0.671547 0.343034 0.424174 Si\n0.171547 0.656966 0.075826 Si\n0.025569 0.660265 0.639013 O\n0.525569 0.339735 0.860987 O\n0.974431 0.839735 0.139013 O\n0.474431 0.160265 0.360987 O\n0.974431 0.339735 0.360987 O\n0.474431 0.660265 0.139013 O\n0.025569 0.160265 0.860987 O\n0.525569 0.839735 0.639013 O\n0.413789 0.907580 0.503450 O\n0.913789 0.092420 0.996550 O\n0.586211 0.592420 0.003450 O\n0.086211 0.407580 0.496550 O\n0.586211 0.092420 0.496550 O\n0.086211 0.907580 0.003450 O\n0.413789 0.407580 0.996550 O\n0.913789 0.592420 0.503450 O\n0.115110 0.986221 0.835499 O\n0.615110 0.013779 0.664501 O\n0.884890 0.513779 0.335499 O\n0.384890 0.486221 0.164501 O\n0.884890 0.013779 0.164501 O\n0.384890 0.986221 0.335499 O\n0.115110 0.486221 0.664501 O\n0.615110 0.513779 0.835499 O\n0.765287 0.113276 0.579907 O\n0.265287 0.886724 0.920093 O\n0.234713 0.386724 0.079907 O\n0.734713 0.613276 0.420093 O\n0.234713 0.886724 0.420093 O\n0.734713 0.113276 0.079907 O\n0.765287 0.613276 0.920093 O\n0.265287 0.386724 0.579907 O\n0.841650 0.866871 0.275903 O\n0.341650 0.133129 0.224097 O\n0.158350 0.633129 0.775903 O\n0.658350 0.366871 0.724097 O\n0.158350 0.133129 0.724097 O\n0.658350 0.866871 0.775903 O\n0.841650 0.366871 0.224097 O\n0.341650 0.633129 0.275903 O\n0.152824 0.266668 0.384208 O\n0.652824 0.733332 0.115792 O\n0.847176 0.233332 0.884208 O\n0.347176 0.766668 0.615792 O\n0.847176 0.733332 0.615792 O\n0.347176 0.266668 0.884208 O\n0.152824 0.766668 0.115792 O\n0.652824 0.233332 0.384208 O\n0.515487 0.148488 0.125972 O\n0.015487 0.851512 0.374028 O\n0.484513 0.351512 0.625973 O\n0.984513 0.648488 0.874027 O\n0.484513 0.851512 0.874027 O\n0.984513 0.148488 0.625973 O\n0.515487 0.648488 0.374028 O\n0.015487 0.351512 0.125972 O\n0.837190 0.345721 0.041743 O\n0.337190 0.654279 0.458257 O\n0.162810 0.154279 0.541743 O\n0.662810 0.845721 0.958257 O\n0.162810 0.654279 0.958257 O\n0.662810 0.345721 0.541743 O\n0.837190 0.845721 0.458257 O\n0.337190 0.154279 0.041743 O\n0.602245 0.418096 0.370229 O\n0.102245 0.581904 0.129771 O\n0.397755 0.081904 0.870229 O\n0.897755 0.918096 0.629771 O\n0.397755 0.581904 0.629771 O\n0.897755 0.418096 0.870229 O\n0.602245 0.918096 0.129771 O\n0.102245 0.081904 0.370229 O\n0.291215 0.639226 0.090291 O\n0.791215 0.360774 0.409709 O\n0.708785 0.860774 0.590291 O\n0.208785 0.139226 0.909709 O\n0.708785 0.360774 0.909709 O\n0.208785 0.639226 0.590291 O\n0.291215 0.139226 0.409709 O\n0.791215 0.860774 0.090291 O\n0.362203 0.444561 0.814272 O\n0.862203 0.555439 0.685728 O\n0.637797 0.055439 0.314272 O\n0.137797 0.944561 0.185728 O\n0.637797 0.555439 0.185728 O\n0.137797 0.444561 0.314272 O\n0.362203 0.944561 0.685728 O\n0.862203 0.055439 0.814272 O\n0.601655 0.698960 0.846809 O\n0.101655 0.301040 0.653191 O\n0.398345 0.801040 0.346809 O\n0.898345 0.198960 0.153191 O\n0.398345 0.301040 0.153191 O\n0.898345 0.698960 0.346809 O\n0.601655 0.198960 0.653191 O\n0.101655 0.801040 0.846809 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Rb",
"Mn",
"Si",
"O"
],
"chemical_system": "Mn-O-Rb-Si",
"density": 2.808244764642186,
"density_atomic": 0.06058330174815928,
"volume": 2640.991748272639,
"volume_molar": 9.9402650338102,
"formula_full": "Rb16 Mn8 Si40 O96",
"formula_reduced": "Rb2MnSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1263.29743287,
"energy_per_atom": -7.8956089554375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1184.00143287,
"band_gap": 3.1643,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 39.9999983,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.105000Z",
"spacegroup": 61
},
{
"id": "mp-1199807",
"created_at": "2022-09-04T14:44:18.451141Z",
"structure_string": "Na16 Pr8 N40 O128\n1.0\n0.000000 8.031262 0.000000\n0.022722 0.000000 15.260426\n21.427523 0.000000 -0.237874\nNa Pr N O\n16 8 40 128\ndirect\n0.331851 0.658818 0.126973 Na\n0.331851 0.841182 0.873027 Na\n0.668149 0.341182 0.873027 Na\n0.668149 0.158818 0.126973 Na\n0.235208 0.968692 0.119237 Na\n0.235208 0.531308 0.880763 Na\n0.764792 0.031308 0.880763 Na\n0.764792 0.468692 0.119237 Na\n0.185817 0.538390 0.370932 Na\n0.185817 0.961610 0.629068 Na\n0.814183 0.461610 0.629068 Na\n0.814183 0.038390 0.370932 Na\n0.329794 0.880513 0.391615 Na\n0.329794 0.619487 0.608385 Na\n0.670206 0.119487 0.608385 Na\n0.670206 0.380513 0.391615 Na\n0.825196 0.750000 0.000000 Pr\n0.174804 0.250000 0.000000 Pr\n0.852911 0.750000 0.500000 Pr\n0.147089 0.250000 0.500000 Pr\n0.831196 0.754732 0.248509 Pr\n0.831196 0.745268 0.751491 Pr\n0.168804 0.245268 0.751491 Pr\n0.168804 0.254732 0.248509 Pr\n0.508861 0.814570 0.181596 N\n0.508861 0.685430 0.818404 N\n0.491139 0.185430 0.818404 N\n0.491139 0.314570 0.181596 N\n0.159138 0.708879 0.422309 N\n0.159138 0.791121 0.577691 N\n0.840862 0.291121 0.577691 N\n0.840862 0.208879 0.422309 N\n0.519764 0.871032 0.004046 N\n0.519764 0.628968 0.995954 N\n0.480236 0.128968 0.995954 N\n0.480236 0.371032 0.004046 N\n0.018680 0.607810 0.070528 N\n0.018680 0.892190 0.929472 N\n0.981320 0.392190 0.929472 N\n0.981320 0.107810 0.070528 N\n0.706831 0.566306 0.246301 N\n0.706831 0.933694 0.753699 N\n0.293169 0.433694 0.753699 N\n0.293169 0.066306 0.246301 N\n0.146524 0.642200 0.249233 N\n0.146524 0.857800 0.750767 N\n0.853476 0.357800 0.750767 N\n0.853476 0.142200 0.249233 N\n0.020950 0.600323 0.679552 N\n0.020950 0.899677 0.320448 N\n0.979050 0.399677 0.320448 N\n0.979050 0.100323 0.679552 N\n0.648722 0.782444 0.378486 N\n0.648722 0.717556 0.621514 N\n0.351278 0.217556 0.621514 N\n0.351278 0.282444 0.378486 N\n0.743444 0.945620 0.503979 N\n0.743444 0.554380 0.496021 N\n0.256556 0.054380 0.496021 N\n0.256556 0.445620 0.503979 N\n0.953938 0.837863 0.124546 N\n0.953938 0.662137 0.875454 N\n0.046062 0.162137 0.875454 N\n0.046062 0.337863 0.124546 N\n0.609812 0.872992 0.200969 O\n0.609812 0.627008 0.799031 O\n0.390188 0.127008 0.799031 O\n0.390188 0.372992 0.200969 O\n0.547035 0.734223 0.193740 O\n0.547035 0.765777 0.806260 O\n0.452965 0.265777 0.806260 O\n0.452965 0.234223 0.193740 O\n0.379940 0.830771 0.151908 O\n0.379940 0.669229 0.848092 O\n0.620060 0.169229 0.848092 O\n0.620060 0.330771 0.151908 O\n0.051780 0.650232 0.436054 O\n0.051780 0.849768 0.563946 O\n0.948220 0.349768 0.563946 O\n0.948220 0.150232 0.436054 O\n0.287658 0.690842 0.393026 O\n0.287658 0.809158 0.606974 O\n0.712342 0.309158 0.606974 O\n0.712342 0.190842 0.393026 O\n0.126308 0.787768 0.440210 O\n0.126308 0.712232 0.559790 O\n0.873692 0.212232 0.559790 O\n0.873692 0.287768 0.440210 O\n0.547344 0.821330 0.955788 O\n0.547344 0.678670 0.044212 O\n0.452656 0.178670 0.044212 O\n0.452656 0.321330 0.955788 O\n0.631236 0.870179 0.046621 O\n0.631236 0.629821 0.953379 O\n0.368764 0.129821 0.953379 O\n0.368764 0.370179 0.046621 O\n0.392235 0.916064 0.008058 O\n0.392235 0.583936 0.991942 O\n0.607765 0.083936 0.991942 O\n0.607765 0.416064 0.008058 O\n0.866901 0.596895 0.053421 O\n0.866901 0.903105 0.946579 O\n0.133099 0.403105 0.946579 O\n0.133099 0.096895 0.053421 O\n0.093058 0.552155 0.101825 O\n0.093058 0.947845 0.898175 O\n0.906942 0.447845 0.898175 O\n0.906942 0.052155 0.101825 O\n0.089196 0.679695 0.054687 O\n0.089196 0.820305 0.945313 O\n0.910804 0.320305 0.945313 O\n0.910804 0.179695 0.054687 O\n0.789663 0.598348 0.199985 O\n0.789663 0.901652 0.800015 O\n0.210337 0.401652 0.800015 O\n0.210337 0.098348 0.199985 O\n0.676336 0.618372 0.291850 O\n0.676336 0.881628 0.708150 O\n0.323664 0.381628 0.708150 O\n0.323664 0.118372 0.291850 O\n0.339107 0.989016 0.245527 O\n0.339107 0.510984 0.754473 O\n0.660893 0.010984 0.754473 O\n0.660893 0.489016 0.245527 O\n0.041439 0.640334 0.294402 O\n0.041439 0.859666 0.705598 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O\n0.427021 0.300109 0.328973 O\n0.694663 0.891514 0.545009 O\n0.694663 0.608486 0.454991 O\n0.305337 0.108486 0.454991 O\n0.305337 0.391514 0.545009 O\n0.836927 0.914944 0.459932 O\n0.836927 0.585056 0.540068 O\n0.163073 0.085056 0.540068 O\n0.163073 0.414944 0.459932 O\n0.296785 0.524265 0.505252 O\n0.296785 0.975735 0.494748 O\n0.703215 0.475735 0.494748 O\n0.703215 0.024265 0.505252 O\n0.009291 0.862904 0.072919 O\n0.009291 0.637096 0.927081 O\n0.990709 0.137096 0.927081 O\n0.990709 0.362904 0.072919 O\n0.997661 0.872059 0.175430 O\n0.997661 0.627941 0.824570 O\n0.002339 0.127941 0.824570 O\n0.002339 0.372059 0.175430 O\n0.849487 0.773497 0.125344 O\n0.849487 0.726503 0.874656 O\n0.150513 0.226503 0.874656 O\n0.150513 0.273497 0.125344 O\n0.507452 0.005419 0.369809 O\n0.507452 0.494581 0.630191 O\n0.492548 0.994581 0.630191 O\n0.492548 0.505419 0.369809 O\n0.525372 0.014107 0.128489 O\n0.525372 0.485893 0.871511 O\n0.474628 0.985893 0.871511 O\n0.474628 0.514107 0.128489 O\n",
"nsites": 192,
"nelements": 4,
"elements": [
"Na",
"Pr",
"N",
"O"
],
"chemical_system": "N-Na-O-Pr",
"density": 2.594487441929059,
"density_atomic": 0.07310913222615972,
"volume": 2626.2109007949493,
"volume_molar": 8.237193598975825,
"formula_full": "Na16 Pr8 N40 O128",
"formula_reduced": "Na2PrN5O16",
"formula_anonymous": "AB2C5D16",
"energy": -1271.88661061,
"energy_per_atom": -6.624409430260417,
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"energy_uncorrected": -1183.95061061,
"band_gap": 0.4663,
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"total_magnetization": 16.0301437,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.337000Z",
"spacegroup": 13
},
{
"id": "mp-1205256",
"created_at": "2022-09-04T14:45:59.795194Z",
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{
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{
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}