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{
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{
"id": "mp-1522011",
"created_at": "2022-09-04T14:40:25.795394Z",
"structure_string": "K1 La1 Ni4 O12\n1.0\n0.000000 3.888501 3.859547\n0.000000 -3.888501 3.859547\n7.721516 0.000000 0.000000\nK La Ni O\n1 1 4 12\ndirect\n0.998925 0.998925 -0.000000 K\n0.503995 0.503995 0.500000 La\n0.499634 0.000831 0.753588 Ni\n0.499634 0.000831 0.246412 Ni\n0.000831 0.499634 0.246412 Ni\n0.000831 0.499634 0.753588 Ni\n0.729836 0.269852 0.736318 O\n0.269852 0.729836 0.736318 O\n0.269852 0.729836 0.263682 O\n0.729836 0.269852 0.263682 O\n0.741222 0.741222 0.741576 O\n0.258841 0.258841 0.728276 O\n0.258841 0.258841 0.271724 O\n0.741222 0.741222 0.258424 O\n0.496207 0.005909 -0.000000 O\n0.506363 0.987870 0.500000 O\n0.005909 0.496207 0.000000 O\n0.987870 0.506363 0.500000 O\n",
"nsites": 18,
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"elements": [
"K",
"La",
"Ni",
"O"
],
"chemical_system": "K-La-Ni-O",
"density": 4.332996505852263,
"density_atomic": 0.07766429151710043,
"volume": 231.76674438646864,
"volume_molar": 7.754066434345856,
"formula_full": "K1 La1 Ni4 O12",
"formula_reduced": "KLa(NiO3)4",
"formula_anonymous": "ABC4D12",
"energy": -103.41543495,
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"energy_uncorrected": -85.00743495,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.965000Z",
"spacegroup": 38
},
{
"id": "mp-22430",
"created_at": "2022-09-04T14:40:25.794973Z",
"structure_string": "B3 As3 Pb3 O15\n1.0\n3.632894 -6.292357 0.000000\n3.632894 6.292357 0.000000\n0.000000 0.000000 7.012468\nB As Pb O\n3 3 3 15\ndirect\n0.772221 0.426723 0.566404 B\n0.654503 0.227779 0.233071 B\n0.573277 0.345497 0.899738 B\n0.668430 0.738425 0.711210 As\n0.069996 0.331570 0.377877 As\n0.261575 0.930004 0.044543 As\n0.062699 0.331697 0.877560 Pb\n0.268998 0.937301 0.544226 Pb\n0.668303 0.731002 0.210893 Pb\n0.660228 0.376293 0.091495 O\n0.623707 0.283936 0.424828 O\n0.716064 0.339772 0.758162 O\n0.823305 0.924464 0.873598 O\n0.101159 0.176695 0.540265 O\n0.075536 0.898841 0.206932 O\n0.484325 0.997809 0.191285 O\n0.002191 0.486515 0.524618 O\n0.513485 0.515675 0.857952 O\n0.205922 0.731627 0.889484 O\n0.268373 0.474295 0.222818 O\n0.525705 0.794078 0.556151 O\n0.348786 0.149782 0.889330 O\n0.850218 0.199004 0.222663 O\n0.800996 0.651214 0.555996 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"B",
"As",
"Pb",
"O"
],
"chemical_system": "As-B-O-Pb",
"density": 5.794690416668224,
"density_atomic": 0.07485904334085267,
"volume": 320.60254752016755,
"volume_molar": 8.044640288254323,
"formula_full": "B3 As3 Pb3 O15",
"formula_reduced": "BAsPbO5",
"formula_anonymous": "ABCD5",
"energy": -169.13289070000002,
"energy_per_atom": -7.047203779166668,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -158.8278907,
"band_gap": 3.3847,
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"is_magnetic": false,
"total_magnetization": 0.0010776,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.520000Z",
"spacegroup": 144
},
{
"id": "mp-1038779",
"created_at": "2022-09-04T14:40:25.794895Z",
"structure_string": "Mg1 Al1\n1.0\n5.078565 -1.494710 0.000000\n5.078565 1.494710 0.000000\n4.638646 0.000000 2.551263\nMg Al\n1 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Al\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mg",
"Al"
],
"chemical_system": "Al-Mg",
"density": 2.198716849891578,
"density_atomic": 0.05163531299812335,
"volume": 38.73318246512205,
"volume_molar": 11.662833844386439,
"formula_full": "Mg1 Al1",
"formula_reduced": "MgAl",
"formula_anonymous": "AB",
"energy": -5.245756,
"energy_per_atom": -2.622878,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.245756,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005623,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.499000Z",
"spacegroup": 166
},
{
"id": "mp-705194",
"created_at": "2022-09-04T14:40:25.791195Z",
"structure_string": "Mn16 Sn8 C80 Br8 O80\n1.0\n12.605288 0.000000 0.000000\n0.000000 16.794212 0.000000\n0.000000 5.408401 16.542480\nMn Sn C Br O\n16 8 80 8 80\ndirect\n0.171748 0.605690 0.339526 Mn\n0.943418 0.918225 0.337223 Mn\n0.443418 0.081775 0.162777 Mn\n0.828252 0.394310 0.660474 Mn\n0.328252 0.605690 0.839526 Mn\n0.161609 0.812631 0.078039 Mn\n0.697877 0.705306 0.320439 Mn\n0.802123 0.705306 0.820439 Mn\n0.338391 0.812631 0.578039 Mn\n0.197877 0.294694 0.179561 Mn\n0.838391 0.187369 0.921961 Mn\n0.302123 0.294694 0.679561 Mn\n0.556582 0.918225 0.837223 Mn\n0.671748 0.394310 0.160474 Mn\n0.056582 0.081775 0.662777 Mn\n0.661609 0.187369 0.421961 Mn\n0.623380 0.800137 0.764957 Sn\n0.055091 0.714310 0.213041 Sn\n0.876620 0.800137 0.264957 Sn\n0.123380 0.199863 0.735043 Sn\n0.944909 0.285690 0.786959 Sn\n0.444909 0.714310 0.713041 Sn\n0.376620 0.199863 0.235043 Sn\n0.555091 0.285690 0.286959 Sn\n0.054534 0.606541 0.403905 C\n0.401763 0.909132 0.588989 C\n0.170392 0.291338 0.286224 C\n0.192052 0.088163 0.619689 C\n0.514947 0.997746 0.882279 C\n0.792805 0.290228 0.928545 C\n0.753913 0.465801 0.577687 C\n0.281650 0.613579 0.266092 C\n0.329608 0.291338 0.786224 C\n0.707195 0.290228 0.428545 C\n0.454567 0.802701 0.514717 C\n0.746087 0.465801 0.077687 C\n0.514677 0.829069 0.925844 C\n0.610853 0.479303 0.193949 C\n0.718350 0.386421 0.733908 C\n0.635802 0.810501 0.294983 C\n0.268864 0.812047 0.151077 C\n0.731136 0.187953 0.848923 C\n0.599274 0.999454 0.742129 C\n0.400726 0.000546 0.257871 C\n0.445466 0.606541 0.903905 C\n0.389147 0.520697 0.806051 C\n0.598237 0.090868 0.411011 C\n0.864198 0.810501 0.794983 C\n0.829608 0.708662 0.713776 C\n0.775782 0.300168 0.639248 C\n0.807948 0.911837 0.380311 C\n0.218350 0.613579 0.766092 C\n0.985323 0.829069 0.425844 C\n0.292805 0.709772 0.571455 C\n0.774416 0.606512 0.336131 C\n0.900726 0.999454 0.242129 C\n0.231136 0.812047 0.651077 C\n0.741637 0.126326 0.506572 C\n0.110853 0.520697 0.306051 C\n0.253913 0.534199 0.922313 C\n0.274416 0.393488 0.163869 C\n0.225584 0.393488 0.663869 C\n0.045433 0.802701 0.014717 C\n0.573537 0.085485 0.210904 C\n0.224218 0.699832 0.360752 C\n0.425061 0.349369 0.640253 C\n0.954567 0.197299 0.985283 C\n0.098237 0.909132 0.088989 C\n0.889147 0.479303 0.693949 C\n0.485053 0.002254 0.117721 C\n0.758363 0.126326 0.006572 C\n0.759392 0.708433 0.921744 C\n0.073537 0.914515 0.289096 C\n0.781650 0.386421 0.233908 C\n0.259392 0.291567 0.578256 C\n0.099274 0.000546 0.757871 C\n0.574939 0.650631 0.359747 C\n0.901763 0.090868 0.911011 C\n0.545433 0.197299 0.485283 C\n0.768864 0.187953 0.348923 C\n0.240608 0.291567 0.078256 C\n0.074939 0.349369 0.140253 C\n0.554534 0.393459 0.096095 C\n0.426463 0.914515 0.789096 C\n0.135802 0.189499 0.205017 C\n0.692052 0.911837 0.880311 C\n0.364198 0.189499 0.705017 C\n0.670392 0.708662 0.213776 C\n0.246087 0.534199 0.422313 C\n0.724218 0.300168 0.139248 C\n0.926463 0.085485 0.710904 C\n0.241637 0.873674 0.993428 C\n0.725584 0.606512 0.836131 C\n0.945466 0.393459 0.596095 C\n0.014677 0.170931 0.574156 C\n0.275782 0.699832 0.860752 C\n0.207195 0.709772 0.071455 C\n0.985053 0.997746 0.382279 C\n0.258363 0.873674 0.493428 C\n0.925061 0.650631 0.859747 C\n0.307948 0.088163 0.119689 C\n0.014947 0.002254 0.617721 C\n0.485323 0.170931 0.074156 C\n0.740608 0.708433 0.421744 C\n0.817732 0.882304 0.119062 Br\n0.938225 0.621358 0.152284 Br\n0.317732 0.117696 0.380938 Br\n0.438225 0.378642 0.347716 Br\n0.182268 0.117696 0.880938 Br\n0.561775 0.621358 0.652284 Br\n0.061775 0.378642 0.847716 Br\n0.682268 0.882304 0.619062 Br\n0.003912 0.617647 0.885616 O\n0.725396 0.909305 0.410051 O\n0.905902 0.875134 0.777174 O\n0.225396 0.090695 0.089949 O\n0.486178 0.775482 0.981767 O\n0.621005 0.053084 0.684433 O\n0.703634 0.087120 0.057856 O\n0.016754 0.393986 0.553828 O\n0.490246 0.049307 0.910083 O\n0.234512 0.646791 0.063919 O\n0.647340 0.382199 0.777069 O\n0.423667 0.466072 0.786794 O\n0.986178 0.224518 0.518233 O\n0.594098 0.875134 0.277174 O\n0.818115 0.543384 0.347165 O\n0.378995 0.946916 0.315567 O\n0.405902 0.124866 0.722826 O\n0.121005 0.946916 0.815567 O\n0.352660 0.617801 0.222931 O\n0.765488 0.353209 0.936081 O\n0.681885 0.543384 0.847165 O\n0.758778 0.243282 0.123323 O\n0.094098 0.124866 0.222826 O\n0.266782 0.290691 0.014862 O\n0.647698 0.710652 0.149028 O\n0.655713 0.085856 0.240662 O\n0.181885 0.456616 0.652835 O\n0.265488 0.646791 0.563919 O\n0.147340 0.617801 0.722931 O\n0.977596 0.797293 0.972093 O\n0.923667 0.533928 0.713206 O\n0.160953 0.810687 0.694572 O\n0.203634 0.912880 0.442144 O\n0.939013 0.028822 0.908645 O\n0.983246 0.606014 0.446172 O\n0.516754 0.606014 0.946172 O\n0.522404 0.797293 0.472093 O\n0.706228 0.510362 0.524806 O\n0.734512 0.353209 0.436081 O\n0.509754 0.950693 0.089917 O\n0.076333 0.466072 0.286794 O\n0.996088 0.382353 0.114384 O\n0.741222 0.243282 0.623323 O\n0.318115 0.456616 0.152835 O\n0.206228 0.489638 0.975194 O\n0.147698 0.289348 0.350972 O\n0.009754 0.049307 0.410083 O\n0.296366 0.912880 0.942144 O\n0.503912 0.382353 0.614384 O\n0.990246 0.950693 0.589917 O\n0.878995 0.053084 0.184433 O\n0.852660 0.382199 0.277069 O\n0.796366 0.087120 0.557856 O\n0.483246 0.393986 0.053828 O\n0.344287 0.914144 0.759338 O\n0.241222 0.756718 0.876677 O\n0.439013 0.971178 0.591355 O\n0.576333 0.533928 0.213206 O\n0.733218 0.709309 0.985138 O\n0.513822 0.224518 0.018233 O\n0.352302 0.289348 0.850972 O\n0.793772 0.510362 0.024806 O\n0.844287 0.085856 0.740662 O\n0.496088 0.617647 0.385616 O\n0.022404 0.202707 0.027907 O\n0.560987 0.028822 0.408645 O\n0.274604 0.090695 0.589949 O\n0.477596 0.202707 0.527907 O\n0.233218 0.290691 0.514862 O\n0.258778 0.756718 0.376677 O\n0.660953 0.189313 0.805428 O\n0.339047 0.810687 0.194572 O\n0.013822 0.775482 0.481767 O\n0.155713 0.914144 0.259338 O\n0.774604 0.909305 0.910051 O\n0.852302 0.710652 0.649028 O\n0.060987 0.971178 0.091355 O\n0.766782 0.709309 0.485138 O\n0.293772 0.489638 0.475194 O\n0.839047 0.189313 0.305428 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Mn",
"Sn",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-Mn-O-Sn",
"density": 2.2327481895685652,
"density_atomic": 0.05482620764998812,
"volume": 3501.9748443250496,
"volume_molar": 10.98405492213778,
"formula_full": "Mn16 Sn8 C80 Br8 O80",
"formula_reduced": "Mn2SnC10BrO10",
"formula_anonymous": "ABC2D10E10",
"energy": -1477.3976225600002,
"energy_per_atom": -7.694779284166668,
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"band_gap": 2.9556,
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"updated_at": "2021-11-28T01:34:57.299000Z",
"spacegroup": 14
},
{
"id": "mp-1223438",
"created_at": "2022-09-04T14:40:25.789894Z",
"structure_string": "Na4 La31 Co5 I60\n1.0\n8.118848 4.677446 3.701790\n-8.157171 4.701175 3.755821\n-0.069742 -28.099188 33.512542\nNa La Co I\n4 31 5 60\ndirect\n0.300133 0.300110 0.099976 Na\n0.899953 0.900035 0.299986 Na\n0.500047 0.499965 0.500014 Na\n0.099867 0.099890 0.700024 Na\n0.981686 0.909947 0.062085 La\n0.580927 0.510190 0.260290 La\n0.180808 0.109888 0.460410 La\n0.781133 0.710281 0.660355 La\n0.378490 0.306358 0.860482 La\n0.991788 0.263288 0.020877 La\n0.589871 0.874314 0.221453 La\n0.190061 0.473845 0.421416 La\n0.789774 0.074203 0.621558 La\n0.388089 0.659472 0.819644 La\n0.297652 0.092545 0.006989 La\n0.890283 0.689357 0.206208 La\n0.490751 0.289704 0.406230 La\n0.090243 0.889346 0.606290 La\n0.693926 0.489767 0.805472 La\n0.618867 0.689719 0.139645 La\n0.219192 0.290112 0.339590 La\n0.819073 0.889810 0.539710 La\n0.418314 0.490053 0.737915 La\n0.021510 0.093642 0.939518 La\n0.610226 0.325797 0.178442 La\n0.209939 0.926155 0.378584 La\n0.810129 0.525686 0.578547 La\n0.408212 0.136712 0.779123 La\n0.011911 0.740528 0.980356 La\n0.309757 0.510654 0.193710 La\n0.909249 0.110296 0.393770 La\n0.509717 0.710643 0.593792 La\n0.102348 0.307455 0.793011 La\n0.706074 0.910233 0.994528 La\n0.700000 0.700000 0.900000 La\n0.000761 0.000704 0.000392 Co\n0.600092 0.600093 0.199937 Co\n0.200000 0.200000 0.400000 Co\n0.799908 0.799907 0.600063 Co\n0.399239 0.399296 0.799608 Co\n0.309588 0.999703 0.076615 I\n0.907975 0.599696 0.276188 I\n0.507790 0.199761 0.476185 I\n0.107962 0.799814 0.676296 I\n0.714339 0.400169 0.877783 I\n0.967809 0.196850 0.092373 I\n0.568125 0.795930 0.291914 I\n0.168255 0.395931 0.491947 I\n0.768253 0.995936 0.692032 I\n0.366507 0.600182 0.893899 I\n0.321925 0.400643 0.030375 I\n0.920275 0.998872 0.230338 I\n0.520325 0.598961 0.430394 I\n0.120210 0.198888 0.630430 I\n0.727043 0.807177 0.830986 I\n0.292038 0.600186 0.123704 I\n0.892210 0.200239 0.323815 I\n0.492025 0.800304 0.523812 I\n0.090412 0.400297 0.723385 I\n0.685661 0.999831 0.922217 I\n0.631747 0.404064 0.107968 I\n0.231745 0.004069 0.308053 I\n0.831875 0.604070 0.508086 I\n0.432191 0.203150 0.707627 I\n0.033493 0.799818 0.906101 I\n0.279790 0.201112 0.169570 I\n0.879675 0.801039 0.369606 I\n0.479725 0.401128 0.569662 I\n0.078075 0.999357 0.769625 I\n0.672957 0.592823 0.969014 I\n0.980080 0.591163 0.045210 I\n0.582011 0.191886 0.245313 I\n0.181992 0.791787 0.445338 I\n0.781942 0.391779 0.645409 I\n0.383722 0.990742 0.845369 I\n0.653342 0.197993 0.013951 I\n0.252257 0.796731 0.214296 I\n0.852324 0.396666 0.414376 I\n0.452248 0.996712 0.614461 I\n0.051364 0.596180 0.814942 I\n0.953318 0.799584 0.136504 I\n0.553667 0.399867 0.336407 I\n0.153552 0.999699 0.536493 I\n0.754690 0.600981 0.736338 I\n0.355431 0.199277 0.936146 I\n0.618058 0.008221 0.154591 I\n0.218008 0.608213 0.354662 I\n0.817989 0.208114 0.554687 I\n0.419920 0.808837 0.754790 I\n0.016278 0.409258 0.954631 I\n0.947752 0.403288 0.185539 I\n0.547676 0.003334 0.385624 I\n0.147743 0.603269 0.585704 I\n0.746658 0.202007 0.786049 I\n0.348636 0.803820 0.985058 I\n0.645310 0.799019 0.063662 I\n0.246448 0.400301 0.263507 I\n0.846333 0.000133 0.463593 I\n0.446682 0.600416 0.663496 I\n0.044569 0.200723 0.863854 I\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Na",
"La",
"Co",
"I"
],
"chemical_system": "Co-I-La-Na",
"density": 4.79376802861656,
"density_atomic": 0.023457246329862656,
"volume": 4263.074983046636,
"volume_molar": 25.672837618341454,
"formula_full": "Na4 La31 Co5 I60",
"formula_reduced": "Na4La31(CoI12)5",
"formula_anonymous": "A4B5C31D60",
"energy": -440.86997991,
"energy_per_atom": -4.4086997991,
"energy_above_hull": null,
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"energy_uncorrected": -418.12997991,
"band_gap": 0.0104999999999995,
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"is_magnetic": true,
"total_magnetization": 8.0110757,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.915000Z",
"spacegroup": 2
},
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