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{
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{
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{
"id": "mp-768960",
"created_at": "2022-09-04T14:44:51.854567Z",
"structure_string": "Li40 B8 O32\n1.0\n4.960694 0.000000 0.000000\n0.000000 8.644079 0.000000\n0.000000 0.000000 15.180502\nLi B O\n40 8 32\ndirect\n0.918475 0.944425 0.435628 Li\n0.581525 0.944425 0.935628 Li\n0.399846 0.924354 0.751323 Li\n0.100154 0.924354 0.251323 Li\n0.087682 0.840160 0.004037 Li\n0.412318 0.840160 0.504037 Li\n0.896286 0.827333 0.827783 Li\n0.603714 0.827333 0.327783 Li\n0.422838 0.798564 0.139580 Li\n0.077162 0.798564 0.639580 Li\n0.922838 0.701436 0.139580 Li\n0.577162 0.701436 0.639580 Li\n0.396286 0.672667 0.827783 Li\n0.103714 0.672667 0.327783 Li\n0.587682 0.659840 0.004037 Li\n0.912318 0.659840 0.504037 Li\n0.600154 0.575646 0.251323 Li\n0.899846 0.575646 0.751323 Li\n0.081525 0.555575 0.935628 Li\n0.418475 0.555575 0.435628 Li\n0.918475 0.444425 0.064372 Li\n0.581525 0.444425 0.564372 Li\n0.100154 0.424354 0.248677 Li\n0.399846 0.424354 0.748677 Li\n0.412318 0.340160 0.995963 Li\n0.087682 0.340160 0.495963 Li\n0.603714 0.327333 0.172217 Li\n0.896286 0.327333 0.672217 Li\n0.422838 0.298564 0.360420 Li\n0.077162 0.298564 0.860420 Li\n0.922838 0.201436 0.360420 Li\n0.577162 0.201436 0.860420 Li\n0.396286 0.172667 0.672217 Li\n0.103714 0.172667 0.172217 Li\n0.587682 0.159840 0.495963 Li\n0.912318 0.159840 0.995963 Li\n0.899846 0.075646 0.748677 Li\n0.600154 0.075646 0.248677 Li\n0.081525 0.055575 0.564372 Li\n0.418475 0.055575 0.064372 Li\n0.824755 0.959864 0.125031 B\n0.675245 0.959864 0.625031 B\n0.324755 0.540136 0.125031 B\n0.175245 0.540136 0.625031 B\n0.824755 0.459864 0.374969 B\n0.675245 0.459864 0.874969 B\n0.324755 0.040136 0.374969 B\n0.175245 0.040136 0.874969 B\n0.125110 0.953985 0.120414 O\n0.374890 0.953985 0.620414 O\n0.735270 0.877320 0.209005 O\n0.764730 0.877320 0.709005 O\n0.699460 0.875988 0.048230 O\n0.800540 0.875988 0.548230 O\n0.234624 0.871700 0.373215 O\n0.265376 0.871700 0.873215 O\n0.734624 0.628300 0.373215 O\n0.765376 0.628300 0.873215 O\n0.199460 0.624012 0.048230 O\n0.300540 0.624012 0.548230 O\n0.264730 0.622680 0.709005 O\n0.235270 0.622680 0.209005 O\n0.625110 0.546015 0.120414 O\n0.874890 0.546015 0.620414 O\n0.125110 0.453985 0.379586 O\n0.374890 0.453985 0.879586 O\n0.764730 0.377320 0.790995 O\n0.735270 0.377320 0.290995 O\n0.800540 0.375988 0.951770 O\n0.699460 0.375988 0.451770 O\n0.234624 0.371700 0.126785 O\n0.265376 0.371700 0.626785 O\n0.765376 0.128300 0.626785 O\n0.734624 0.128300 0.126785 O\n0.199460 0.124012 0.451770 O\n0.300540 0.124012 0.951770 O\n0.264730 0.122680 0.790995 O\n0.235270 0.122680 0.290995 O\n0.625110 0.046015 0.379586 O\n0.874890 0.046015 0.879586 O\n",
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{
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"structure_string": "Li24 Sm4 B12 O36\n1.0\n16.594935 0.000000 0.000000\n0.000000 6.789635 0.000000\n0.000000 1.983548 7.048731\nLi Sm B O\n24 4 12 36\ndirect\n0.966135 0.946150 0.193309 Li\n0.033865 0.053850 0.806691 Li\n0.466135 0.553850 0.806691 Li\n0.533865 0.446150 0.193309 Li\n0.554349 0.911241 0.637253 Li\n0.445651 0.088759 0.362747 Li\n0.054349 0.588759 0.362747 Li\n0.945651 0.411241 0.637253 Li\n0.469978 0.831322 0.043034 Li\n0.530022 0.168678 0.956966 Li\n0.969978 0.668678 0.956966 Li\n0.030022 0.331322 0.043034 Li\n0.706853 0.865189 0.790499 Li\n0.293147 0.134811 0.209501 Li\n0.206853 0.634811 0.209501 Li\n0.793147 0.365189 0.790499 Li\n0.796600 0.955035 0.060735 Li\n0.203400 0.044965 0.939265 Li\n0.296600 0.544965 0.939265 Li\n0.703400 0.455035 0.060735 Li\n0.995657 0.822925 0.574389 Li\n0.004343 0.177075 0.425611 Li\n0.495657 0.677075 0.425611 Li\n0.504343 0.322925 0.574389 Li\n0.689910 0.652624 0.422177 Sm\n0.310090 0.347376 0.577823 Sm\n0.189910 0.847376 0.577823 Sm\n0.810090 0.152624 0.422177 Sm\n0.881002 0.000704 0.790669 B\n0.118998 0.999296 0.209331 B\n0.381002 0.499296 0.209331 B\n0.618998 0.500704 0.790669 B\n0.615265 0.812535 0.059132 B\n0.384735 0.187465 0.940868 B\n0.115265 0.687465 0.940868 B\n0.884735 0.312535 0.059132 B\n0.865910 0.662107 0.418259 B\n0.134090 0.337893 0.581741 B\n0.365910 0.837893 0.581741 B\n0.634090 0.162107 0.418259 B\n0.947664 0.675257 0.414270 O\n0.052336 0.324743 0.585730 O\n0.447664 0.824743 0.585730 O\n0.552336 0.175257 0.414270 O\n0.697944 0.774564 0.076475 O\n0.302056 0.225436 0.923525 O\n0.197944 0.725436 0.923525 O\n0.802056 0.274564 0.076475 O\n0.816670 0.833275 0.351839 O\n0.183330 0.166725 0.648161 O\n0.316670 0.666725 0.648161 O\n0.683330 0.333275 0.351839 O\n0.568471 0.729767 0.220604 O\n0.431529 0.270233 0.779396 O\n0.068471 0.770233 0.779396 O\n0.931529 0.229767 0.220604 O\n0.413876 0.586113 0.034541 O\n0.586124 0.413887 0.965459 O\n0.913876 0.913887 0.965459 O\n0.086124 0.086113 0.034541 O\n0.579007 0.925278 0.894248 O\n0.420993 0.074722 0.105752 O\n0.079007 0.574722 0.105752 O\n0.920993 0.425278 0.894248 O\n0.427602 0.457162 0.374658 O\n0.572398 0.542838 0.625342 O\n0.927602 0.042838 0.625342 O\n0.072398 0.957162 0.374658 O\n0.672906 0.974885 0.498424 O\n0.327094 0.025115 0.501576 O\n0.172906 0.525115 0.501576 O\n0.827094 0.474885 0.498424 O\n0.200491 0.944675 0.232584 O\n0.799509 0.055325 0.767416 O\n0.700491 0.555325 0.767416 O\n0.299509 0.444675 0.232584 O\n",
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{
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"structure_string": "Mn8 Se8 O24\n1.0\n8.435391 0.000000 0.000000\n0.000000 5.361043 0.000000\n0.000000 2.195511 13.847595\nMn Se O\n8 8 24\ndirect\n0.580475 0.083857 0.600999 Mn\n0.080475 0.916143 0.899001 Mn\n0.419525 0.916143 0.399001 Mn\n0.919525 0.083857 0.100999 Mn\n0.772566 0.472054 0.750821 Mn\n0.272566 0.527946 0.749179 Mn\n0.227434 0.527946 0.249179 Mn\n0.727434 0.472054 0.250821 Mn\n0.783232 0.635031 0.495241 Se\n0.283232 0.364969 0.004759 Se\n0.216768 0.364969 0.504759 Se\n0.716768 0.635031 0.995241 Se\n0.467278 0.016165 0.813545 Se\n0.967278 0.983835 0.686455 Se\n0.532722 0.983835 0.186455 Se\n0.032722 0.016165 0.313545 Se\n0.441060 0.832778 0.723691 O\n0.941060 0.167222 0.776309 O\n0.558940 0.167222 0.276309 O\n0.058940 0.832778 0.223691 O\n0.547672 0.275176 0.740242 O\n0.047672 0.724824 0.759758 O\n0.452328 0.724824 0.259758 O\n0.952328 0.275176 0.240242 O\n0.279592 0.142269 0.823492 O\n0.779592 0.857731 0.676508 O\n0.720408 0.857731 0.176508 O\n0.220408 0.142269 0.323492 O\n0.755640 0.386674 0.590253 O\n0.255640 0.613326 0.909747 O\n0.244360 0.613326 0.409747 O\n0.744360 0.386674 0.090253 O\n0.609867 0.814437 0.497178 O\n0.109867 0.185563 0.002822 O\n0.390133 0.185563 0.502822 O\n0.890133 0.814437 0.997178 O\n0.758871 0.488048 0.397655 O\n0.258871 0.511952 0.102345 O\n0.241129 0.511952 0.602345 O\n0.741129 0.488048 0.897655 O\n",
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{
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"id": "mp-1245233",
"created_at": "2022-09-04T14:44:52.719310Z",
"structure_string": "Ga50 N50\n1.0\n12.051779 1.059540 -0.316223\n1.016798 11.393694 0.190829\n-0.282643 0.158223 12.087454\nGa N\n50 50\ndirect\n0.828868 0.720004 0.588653 Ga\n0.231578 0.310957 0.377723 Ga\n0.872969 0.279694 0.837609 Ga\n0.633371 0.707302 0.408079 Ga\n0.404115 0.182950 0.302125 Ga\n0.575997 0.693545 0.668224 Ga\n0.658928 0.888779 0.843212 Ga\n0.225240 0.574406 0.376968 Ga\n0.495799 0.335738 0.179060 Ga\n0.951778 0.698123 0.038575 Ga\n0.972823 0.816210 0.801012 Ga\n0.090172 0.873198 0.059572 Ga\n0.682612 0.538917 0.824296 Ga\n0.684421 0.286783 0.960363 Ga\n0.044037 0.220866 0.528127 Ga\n0.523319 0.724146 0.917403 Ga\n0.730139 0.132118 0.296571 Ga\n0.592146 0.522370 0.098538 Ga\n0.779932 0.605673 0.280422 Ga\n0.033205 0.107673 0.797721 Ga\n0.982092 0.080421 0.323121 Ga\n0.357897 0.608306 0.045542 Ga\n0.019896 0.366747 0.322139 Ga\n0.448971 0.590228 0.323028 Ga\n0.311537 0.629863 0.595672 Ga\n0.563800 0.016087 0.383758 Ga\n0.203701 0.036430 0.162199 Ga\n0.072727 0.585377 0.220616 Ga\n0.099465 0.760790 0.600774 Ga\n0.793034 0.028626 0.838909 Ga\n0.015608 0.408089 0.990968 Ga\n0.385276 0.809728 0.438071 Ga\n0.150450 0.571747 0.734478 Ga\n0.158078 0.441486 0.567476 Ga\n0.464352 0.889941 0.215632 Ga\n0.089469 0.133009 0.000953 Ga\n0.905283 0.860772 0.447894 Ga\n0.660466 0.808811 0.137318 Ga\n0.399790 0.898135 0.675046 Ga\n0.121943 0.817208 0.313472 Ga\n0.909716 0.089663 0.069364 Ga\n0.860881 0.864799 0.229182 Ga\n0.250574 0.090703 0.588335 Ga\n0.924789 0.567437 0.809874 Ga\n0.301641 0.787951 0.157146 Ga\n0.161199 0.605127 0.946498 Ga\n0.992696 0.971010 0.609127 Ga\n0.267617 0.008431 0.390699 Ga\n0.979588 0.598554 0.459319 Ga\n0.768064 0.649577 0.988186 Ga\n0.512992 0.289264 0.511632 N\n0.960972 0.372276 0.605381 N\n0.717613 0.417041 0.446382 N\n0.084519 0.095383 0.641334 N\n0.071426 0.736510 0.441444 N\n0.052965 0.766832 0.939905 N\n0.064285 0.544828 0.062259 N\n0.865002 0.725020 0.747232 N\n0.697794 0.956387 0.613097 N\n0.427189 0.434951 0.849409 N\n0.940461 0.537114 0.305362 N\n0.650742 0.798251 0.975235 N\n0.276552 0.259247 0.791765 N\n0.597445 0.359531 0.066932 N\n0.412836 0.981964 0.961782 N\n0.186364 0.297006 0.803233 N\n0.600832 0.075847 0.123133 N\n0.762240 0.183241 0.657360 N\n0.194551 0.269479 0.533921 N\n0.700963 0.617885 0.134872 N\n0.329172 0.277685 0.058294 N\n0.262741 0.354522 0.027506 N\n0.497023 0.161173 0.719007 N\n0.018755 0.780130 0.184207 N\n0.256055 0.842378 0.784533 N\n0.290333 0.733166 0.318438 N\n0.680460 0.699283 0.559566 N\n0.522936 0.855217 0.376070 N\n0.236174 0.867206 0.871866 N\n0.863740 0.318711 0.146763 N\n0.794615 0.172333 0.572001 N\n0.933785 0.985578 0.767449 N\n0.619723 0.996461 0.560283 N\n0.965430 0.230851 0.388765 N\n0.346298 0.038861 0.246358 N\n0.127978 0.989075 0.302280 N\n0.447764 0.466068 0.765462 N\n0.796531 0.342609 0.208488 N\n0.911089 0.395825 0.683775 N\n0.800167 0.149608 0.945174 N\n0.863563 0.046357 0.215630 N\n0.444524 0.360966 0.536405 N\n0.694101 0.427362 0.534187 N\n0.349803 0.062794 0.935658 N\n0.451149 0.518873 0.174894 N\n0.416241 0.741651 0.592208 N\n0.532204 0.830472 0.771623 N\n0.593023 0.090942 0.030464 N\n0.548659 0.178669 0.793692 N\n0.729701 0.375460 0.844114 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 4.2253443518782525,
"density_atomic": 0.060780388453022687,
"volume": 1645.267536868249,
"volume_molar": 9.908032694879084,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -569.02585833,
"energy_per_atom": -5.6902585833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -550.97585833,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.744000Z",
"spacegroup": 1
}
]
}