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{
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"results": [
{
"id": "mp-1224214",
"created_at": "2022-09-04T14:39:08.892987Z",
"structure_string": "K4 Pb2 Br8 O1\n1.0\n-0.004329 0.018806 4.430648\n8.277171 -0.016408 -0.005562\n-0.068565 14.418463 0.032429\nK Pb Br O\n4 2 8 1\ndirect\n0.465599 0.085735 0.330817 K\n0.519975 0.412888 0.826525 K\n0.534401 0.914265 0.669183 K\n0.480025 0.587112 0.173475 K\n0.000000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.984417 0.385786 0.301808 Br\n0.020801 0.118801 0.801709 Br\n0.015583 0.614214 0.698192 Br\n0.979199 0.881199 0.198291 Br\n0.496054 0.748140 0.456832 Br\n0.505612 0.748846 0.959243 Br\n0.503946 0.251860 0.543168 Br\n0.494388 0.251154 0.040757 Br\n0.000000 0.000000 0.500000 O\n",
"nsites": 15,
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"elements": [
"K",
"Pb",
"Br",
"O"
],
"chemical_system": "Br-K-O-Pb",
"density": 3.8502475767093043,
"density_atomic": 0.028368190421063123,
"volume": 528.761256088532,
"volume_molar": 21.228498083996982,
"formula_full": "K4 Pb2 Br8 O1",
"formula_reduced": "K4Pb2Br8O",
"formula_anonymous": "AB2C4D8",
"energy": -52.48685614,
"energy_per_atom": -3.499123742666667,
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"band_gap": 0.4118,
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"updated_at": "2021-11-28T01:34:35.069000Z",
"spacegroup": 2
},
{
"id": "mp-1214753",
"created_at": "2022-09-04T14:39:05.519923Z",
"structure_string": "Au2 S4\n1.0\n5.396146 0.000000 0.000000\n0.000000 5.396146 0.000000\n0.000000 0.000000 5.396146\nAu S\n2 4\ndirect\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.500000 Au\n0.250000 0.250000 0.250000 S\n0.750000 0.750000 0.250000 S\n0.750000 0.250000 0.750000 S\n0.250000 0.750000 0.750000 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Au",
"S"
],
"chemical_system": "Au-S",
"density": 5.518603388852944,
"density_atomic": 0.038185648947884496,
"volume": 157.12709264647452,
"volume_molar": 15.770691152110508,
"formula_full": "Au2 S4",
"formula_reduced": "AuS2",
"formula_anonymous": "AB2",
"energy": -20.07309381,
"energy_per_atom": -3.345515635,
"energy_above_hull": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -18.06109381,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0063066,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.069000Z",
"spacegroup": 224
},
{
"id": "mp-1306224",
"created_at": "2022-09-04T14:39:22.467371Z",
"structure_string": "Mn4 O6\n1.0\n2.743442 -4.226044 -0.025420\n5.479767 0.002597 -0.003189\n2.738646 1.441045 4.699883\nMn O\n4 6\ndirect\n0.643641 0.699506 0.952155 Mn\n0.856188 0.295600 0.546568 Mn\n0.143599 0.703847 0.453073 Mn\n0.356811 0.301022 0.047721 Mn\n0.548129 0.480789 0.744106 O\n0.749551 0.835035 0.251062 O\n0.048552 0.226493 0.243892 O\n0.951778 0.773974 0.756263 O\n0.249702 0.164999 0.749438 O\n0.452050 0.518735 0.255723 O\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 4.82254907658826,
"density_atomic": 0.09197846391346826,
"volume": 108.72110246815849,
"volume_molar": 6.547337826456339,
"formula_full": "Mn4 O6",
"formula_reduced": "Mn2O3",
"formula_anonymous": "A2B3",
"energy": -85.97185073999998,
"energy_per_atom": -8.597185073999999,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -75.17785074,
"band_gap": 0.3511000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000102,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.068000Z",
"spacegroup": 15
},
{
"id": "mp-1185502",
"created_at": "2022-09-04T14:39:24.166396Z",
"structure_string": "Lu1 Mg3\n1.0\n0.000000 3.630186 3.630186\n3.630186 0.000000 3.630186\n3.630186 3.630186 0.000000\nLu Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Lu",
"Mg"
],
"chemical_system": "Lu-Mg",
"density": 4.302069881152103,
"density_atomic": 0.041806456931294034,
"volume": 95.67900017391376,
"volume_molar": 14.40481017058433,
"formula_full": "Lu1 Mg3",
"formula_reduced": "LuMg3",
"formula_anonymous": "AB3",
"energy": -9.4358664,
"energy_per_atom": -2.3589666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.4358664,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0099499,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.068000Z",
"spacegroup": 225
},
{
"id": "mp-755898",
"created_at": "2022-09-04T14:39:05.760993Z",
"structure_string": "Er6 Ta2 O14\n1.0\n3.734811 -5.244164 0.000000\n3.734811 5.244164 0.000000\n0.000000 0.000000 7.453378\nEr Ta O\n6 2 14\ndirect\n0.999180 0.465430 0.746806 Er\n0.534570 0.000820 0.753194 Er\n0.525577 0.525577 0.500000 Er\n0.474423 0.474423 0.000000 Er\n0.465430 0.999180 0.253194 Er\n0.000820 0.534570 0.246806 Er\n0.002319 0.002319 0.500000 Ta\n0.997681 0.997681 0.000000 Ta\n0.069922 0.930078 0.250000 O\n0.060002 0.316425 0.461734 O\n0.081289 0.327905 0.029719 O\n0.360994 0.639006 0.250000 O\n0.370893 0.629107 0.750000 O\n0.327905 0.081289 0.970281 O\n0.316425 0.060002 0.538266 O\n0.683575 0.939998 0.038266 O\n0.672095 0.918711 0.470281 O\n0.629107 0.370893 0.250000 O\n0.639006 0.360994 0.750000 O\n0.918711 0.672095 0.529719 O\n0.939998 0.683575 0.961734 O\n0.930078 0.069922 0.750000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Er",
"Ta",
"O"
],
"chemical_system": "Er-O-Ta",
"density": 9.03994046800383,
"density_atomic": 0.07535197571185367,
"volume": 291.9631475109307,
"volume_molar": 7.992014413833947,
"formula_full": "Er6 Ta2 O14",
"formula_reduced": "Er3TaO7",
"formula_anonymous": "AB3C7",
"energy": -205.77365348,
"energy_per_atom": -9.353347885454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.15565348,
"band_gap": 3.1754,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027697,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.064000Z",
"spacegroup": 20
},
{
"id": "mp-31557",
"created_at": "2022-09-04T14:39:40.649829Z",
"structure_string": "Li2 Co12 P14 O48\n1.0\n26.543687 0.000000 0.000000\n0.000000 5.273238 0.000000\n0.000000 1.920016 6.228299\nLi Co P O\n2 12 14 48\ndirect\n0.750000 0.867979 0.458868 Li\n0.250000 0.132021 0.541132 Li\n0.182315 0.877475 0.279949 Co\n0.317685 0.877475 0.279949 Co\n0.045359 0.815584 0.691515 Co\n0.817685 0.122525 0.720051 Co\n0.402413 0.201407 0.909010 Co\n0.902413 0.798593 0.090990 Co\n0.597587 0.798593 0.090990 Co\n0.682315 0.122525 0.720051 Co\n0.954641 0.184416 0.308485 Co\n0.545359 0.184416 0.308485 Co\n0.097587 0.201407 0.909010 Co\n0.454641 0.815584 0.691515 Co\n0.889705 0.683055 0.617402 P\n0.389705 0.316945 0.382598 P\n0.750000 0.531037 0.904466 P\n0.250000 0.468963 0.095534 P\n0.110295 0.316945 0.382598 P\n0.023470 0.712103 0.206588 P\n0.666795 0.245172 0.191547 P\n0.166795 0.754828 0.808453 P\n0.476530 0.712103 0.206588 P\n0.333205 0.754828 0.808453 P\n0.833205 0.245172 0.191547 P\n0.523470 0.287897 0.793412 P\n0.976530 0.287897 0.793412 P\n0.610295 0.683055 0.617402 P\n0.650184 0.483183 0.612111 O\n0.877054 0.851868 0.768725 O\n0.020330 0.867041 0.371420 O\n0.452346 0.877247 0.994339 O\n0.750000 0.330679 0.776394 O\n0.250000 0.669321 0.223606 O\n0.473023 0.417077 0.826060 O\n0.336608 0.942534 0.949833 O\n0.520330 0.132959 0.628580 O\n0.703121 0.493032 0.059650 O\n0.750000 0.821959 0.770069 O\n0.381739 0.606231 0.791380 O\n0.881739 0.393769 0.208620 O\n0.693805 0.112614 0.402915 O\n0.479670 0.867041 0.371420 O\n0.557950 0.544203 0.706605 O\n0.203121 0.506968 0.940350 O\n0.973023 0.582923 0.173940 O\n0.442050 0.455797 0.293395 O\n0.306195 0.887386 0.597085 O\n0.904461 0.862793 0.392460 O\n0.349816 0.516817 0.387889 O\n0.377054 0.148132 0.231275 O\n0.663392 0.057466 0.050167 O\n0.849816 0.483183 0.612111 O\n0.047654 0.877247 0.994339 O\n0.526977 0.582923 0.173940 O\n0.622946 0.851868 0.768725 O\n0.057950 0.455797 0.293395 O\n0.979670 0.132959 0.628580 O\n0.118261 0.606231 0.791380 O\n0.150184 0.516817 0.387889 O\n0.250000 0.178041 0.229931 O\n0.942050 0.544203 0.706605 O\n0.547654 0.122753 0.005661 O\n0.193805 0.887386 0.597085 O\n0.836608 0.057466 0.050167 O\n0.404461 0.137207 0.607540 O\n0.796879 0.493032 0.059650 O\n0.618261 0.393769 0.208620 O\n0.122946 0.148132 0.231275 O\n0.952346 0.122753 0.005661 O\n0.026977 0.417077 0.826060 O\n0.806195 0.112614 0.402915 O\n0.095539 0.137207 0.607540 O\n0.595539 0.862793 0.392460 O\n0.296879 0.506968 0.940350 O\n0.163392 0.942534 0.949833 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.6622583904480517,
"density_atomic": 0.08717772235500162,
"volume": 871.782353873801,
"volume_molar": 6.907889535673896,
"formula_full": "Li2 Co12 P14 O48",
"formula_reduced": "LiCo6P7O24",
"formula_anonymous": "AB6C7D24",
"energy": -577.4444121299999,
"energy_per_atom": -7.59795279118421,
"energy_above_hull": null,
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"energy_uncorrected": -524.81241213,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 36.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.064000Z",
"spacegroup": 11
},
{
"id": "mp-1196358",
"created_at": "2022-09-04T14:39:27.564721Z",
"structure_string": "P4 H120 Pt8 C40 I8 N4 Cl8\n1.0\n0.000000 -9.379853 0.000000\n-10.703903 0.000000 0.175461\n0.153260 0.000000 -25.575644\nP H Pt C I N Cl\n4 120 8 40 8 4 8\ndirect\n0.506891 0.657400 0.131295 P\n0.006891 0.342600 0.368705 P\n0.493109 0.342600 0.868705 P\n0.993109 0.657400 0.631295 P\n0.370677 0.576343 0.190938 H\n0.870677 0.423657 0.309062 H\n0.629323 0.423657 0.809062 H\n0.129323 0.576343 0.690938 H\n0.274315 0.998943 0.197363 H\n0.774315 0.001057 0.302637 H\n0.725685 0.001057 0.802637 H\n0.225685 0.998943 0.697363 H\n0.368368 0.918620 0.146101 H\n0.868368 0.081380 0.353899 H\n0.631632 0.081380 0.853899 H\n0.131632 0.918620 0.646101 H\n0.192075 0.975202 0.134735 H\n0.692075 0.024798 0.365265 H\n0.807925 0.024798 0.865265 H\n0.307925 0.975202 0.634735 H\n0.326004 0.881221 0.263072 H\n0.826004 0.118779 0.236928 H\n0.673996 0.118779 0.736928 H\n0.173996 0.881221 0.763072 H\n0.184435 0.791398 0.290171 H\n0.684434 0.208602 0.209829 H\n0.815566 0.208602 0.709829 H\n0.315565 0.791398 0.790171 H\n0.342013 0.713948 0.266909 H\n0.842013 0.286052 0.233091 H\n0.657987 0.286052 0.733091 H\n0.157987 0.713948 0.766909 H\n0.956692 0.823655 0.245499 H\n0.456692 0.176345 0.254501 H\n0.043308 0.176345 0.754501 H\n0.543308 0.823655 0.745499 H\n0.053804 0.963535 0.232382 H\n0.553804 0.036465 0.267618 H\n0.946196 0.036465 0.767618 H\n0.446196 0.963535 0.732382 H\n0.941842 0.894967 0.182790 H\n0.441842 0.105033 0.317210 H\n0.058158 0.105033 0.817210 H\n0.558158 0.894967 0.682790 H\n0.232694 0.348186 0.032895 H\n0.732694 0.651814 0.467105 H\n0.767306 0.651814 0.967105 H\n0.267306 0.348186 0.532895 H\n0.235939 0.511512 0.020021 H\n0.735939 0.488488 0.479979 H\n0.764061 0.488488 0.979979 H\n0.264061 0.511512 0.520021 H\n0.385763 0.438185 0.050880 H\n0.885763 0.561815 0.449120 H\n0.614237 0.561815 0.949120 H\n0.114237 0.438185 0.550880 H\n0.056539 0.274300 0.082884 H\n0.556539 0.725700 0.417116 H\n0.943461 0.725700 0.917116 H\n0.443461 0.274300 0.582884 H\n0.941288 0.355735 0.127869 H\n0.441288 0.644265 0.372131 H\n0.058712 0.644265 0.872131 H\n0.558712 0.355735 0.627869 H\n0.962817 0.410303 0.062238 H\n0.462817 0.589697 0.437762 H\n0.037183 0.589697 0.937762 H\n0.537183 0.410303 0.562238 H\n0.281692 0.247921 0.119361 H\n0.781692 0.752079 0.380638 H\n0.718308 0.752079 0.880638 H\n0.218308 0.247921 0.619362 H\n0.382686 0.349034 0.162501 H\n0.882686 0.650966 0.337499 H\n0.617314 0.650966 0.837499 H\n0.117314 0.349034 0.662501 H\n0.212464 0.290989 0.182418 H\n0.712464 0.709011 0.317582 H\n0.787536 0.709011 0.817582 H\n0.287536 0.290989 0.682418 H\n0.622800 0.710482 0.211830 H\n0.122800 0.289518 0.288170 H\n0.377200 0.289518 0.788170 H\n0.877200 0.710482 0.711830 H\n0.720405 0.764834 0.156923 H\n0.220405 0.235166 0.343077 H\n0.279595 0.235166 0.843077 H\n0.779595 0.764834 0.656923 H\n0.564544 0.848431 0.179115 H\n0.064544 0.151569 0.320885 H\n0.435456 0.151569 0.820885 H\n0.935456 0.848431 0.679115 H\n0.396495 0.692119 0.048623 H\n0.896495 0.307881 0.451377 H\n0.603505 0.307881 0.951377 H\n0.103505 0.692119 0.548623 H\n0.459149 0.834930 0.077621 H\n0.959149 0.165070 0.422379 H\n0.540851 0.165070 0.922379 H\n0.040851 0.834930 0.577621 H\n0.582907 0.730217 0.047276 H\n0.082907 0.269784 0.452724 H\n0.417093 0.269784 0.952724 H\n0.917093 0.730217 0.547276 H\n0.633060 0.474396 0.156447 H\n0.133060 0.525604 0.343553 H\n0.366940 0.525604 0.843553 H\n0.866940 0.474396 0.656447 H\n0.576757 0.461196 0.089407 H\n0.076757 0.538804 0.410593 H\n0.423243 0.538804 0.910593 H\n0.923243 0.461196 0.589407 H\n0.726367 0.557814 0.107348 H\n0.226367 0.442186 0.392652 H\n0.273633 0.442186 0.892652 H\n0.773633 0.557814 0.607348 H\n0.851524 0.146951 0.028083 H\n0.351524 0.853049 0.471917 H\n0.148476 0.853049 0.971917 H\n0.648476 0.146951 0.528083 H\n0.875760 0.017902 0.071951 H\n0.375760 0.982098 0.428049 H\n0.124240 0.982098 0.928049 H\n0.624240 0.017902 0.571951 H\n0.178524 0.766218 0.187090 Pt\n0.678524 0.233782 0.312910 Pt\n0.821476 0.233782 0.812910 Pt\n0.321476 0.766218 0.687090 Pt\n0.180096 0.481465 0.120014 Pt\n0.680096 0.518535 0.379986 Pt\n0.819904 0.518535 0.879986 Pt\n0.319904 0.481465 0.620014 Pt\n0.263261 0.934046 0.163704 C\n0.763261 0.065954 0.336296 C\n0.736739 0.065954 0.836296 C\n0.236739 0.934046 0.663704 C\n0.268533 0.791972 0.260296 C\n0.768533 0.208028 0.239704 C\n0.731467 0.208028 0.739704 C\n0.231467 0.791972 0.760296 C\n0.013853 0.875101 0.215354 C\n0.513853 0.124899 0.284646 C\n0.986147 0.124899 0.784646 C\n0.486147 0.875101 0.715354 C\n0.269212 0.440003 0.047615 C\n0.769212 0.559997 0.452385 C\n0.730788 0.559997 0.952385 C\n0.230788 0.440003 0.547615 C\n0.016213 0.366683 0.095382 C\n0.516213 0.633317 0.404618 C\n0.983787 0.633317 0.904618 C\n0.483787 0.366683 0.595382 C\n0.275265 0.323348 0.149135 C\n0.775265 0.676652 0.350865 C\n0.724735 0.676652 0.850865 C\n0.224735 0.323348 0.649135 C\n0.613292 0.756043 0.173965 C\n0.113292 0.243957 0.326035 C\n0.386708 0.243957 0.826035 C\n0.886708 0.756043 0.673965 C\n0.484499 0.736074 0.070384 C\n0.984499 0.263926 0.429616 C\n0.515501 0.263926 0.929616 C\n0.015501 0.736074 0.570384 C\n0.621015 0.524058 0.119579 C\n0.121015 0.475942 0.380421 C\n0.378985 0.475942 0.880421 C\n0.878985 0.524058 0.619579 C\n0.803506 0.063785 0.044874 C\n0.303506 0.936215 0.455126 C\n0.196494 0.936215 0.955126 C\n0.696494 0.063785 0.544874 C\n0.055892 0.709967 0.086848 I\n0.555892 0.290033 0.413152 I\n0.944108 0.290033 0.913152 I\n0.444108 0.709967 0.586848 I\n0.054152 0.538788 0.218773 I\n0.554152 0.461212 0.281227 I\n0.945848 0.461212 0.781227 I\n0.445848 0.538788 0.718773 I\n0.350546 0.621256 0.156373 N\n0.850546 0.378744 0.343627 N\n0.649454 0.378744 0.843627 N\n0.149454 0.621256 0.656373 N\n0.648365 0.110428 0.080235 Cl\n0.148365 0.889572 0.419765 Cl\n0.351635 0.889572 0.919765 Cl\n0.851635 0.110428 0.580235 Cl\n0.764772 0.956782 0.992762 Cl\n0.264772 0.043218 0.507238 Cl\n0.235228 0.043218 0.007238 Cl\n0.735228 0.956782 0.492762 Cl\n",
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{
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{
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