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{
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"results": [
{
"id": "mp-682548",
"created_at": "2022-09-04T14:39:32.751777Z",
"structure_string": "Cs5 Te3 H4 N1 Cl18\n1.0\n3.760976 -6.514201 0.000000\n3.760976 6.514201 0.000000\n0.000000 0.000000 18.426694\nCs Te H N Cl\n5 3 4 1 18\ndirect\n0.333333 0.666667 0.916764 Cs\n0.000000 0.000000 0.583326 Cs\n0.666667 0.333333 0.249910 Cs\n0.666667 0.333333 0.750002 Cs\n0.333333 0.666667 0.416653 Cs\n0.666667 0.333333 0.000287 Te\n0.333333 0.666667 0.666674 Te\n0.000000 0.000000 0.333037 Te\n0.075059 0.150118 0.102099 H\n0.849882 0.924941 0.102099 H\n0.000000 0.000000 0.026838 H\n0.075059 0.924941 0.102099 H\n0.000000 0.000000 0.083558 N\n0.828434 0.171566 0.919630 Cl\n0.171939 0.343878 0.747363 Cl\n0.656122 0.828061 0.747363 Cl\n0.343133 0.171566 0.919630 Cl\n0.838669 0.677338 0.413962 Cl\n0.494727 0.505273 0.585970 Cl\n0.171939 0.828061 0.747363 Cl\n0.828434 0.656867 0.919630 Cl\n0.322662 0.161331 0.413962 Cl\n0.010547 0.505273 0.585970 Cl\n0.504983 0.009967 0.080880 Cl\n0.161251 0.838749 0.252190 Cl\n0.838669 0.161331 0.413962 Cl\n0.494727 0.989453 0.585970 Cl\n0.990033 0.495017 0.080880 Cl\n0.677498 0.838749 0.252190 Cl\n0.504983 0.495017 0.080880 Cl\n0.161251 0.322502 0.252190 Cl\n",
"nsites": 31,
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"elements": [
"Cs",
"Te",
"H",
"N",
"Cl"
],
"chemical_system": "Cl-Cs-H-N-Te",
"density": 3.1329764199296752,
"density_atomic": 0.03433385410587976,
"volume": 902.8989260687507,
"volume_molar": 17.53994975754468,
"formula_full": "Cs5 Te3 H4 N1 Cl18",
"formula_reduced": "Cs5Te3H4NCl18",
"formula_anonymous": "AB3C4D5E18",
"energy": -115.16718828,
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"updated_at": "2021-11-28T01:34:25.056000Z",
"spacegroup": 156
},
{
"id": "mp-998306",
"created_at": "2022-09-04T14:39:32.757862Z",
"structure_string": "Cs1 Pd1 Br3\n1.0\n5.333320 -0.000197 0.000523\n-0.001304 5.332805 -0.001866\n0.000271 -0.000063 5.331624\nCs Pd Br\n1 1 3\ndirect\n0.999256 0.007718 0.999047 Cs\n0.500850 0.515213 0.504582 Pd\n0.000769 0.511749 0.503269 Br\n0.498153 0.014916 0.498710 Br\n0.500973 0.510410 0.004393 Br\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cs",
"Pd",
"Br"
],
"chemical_system": "Br-Cs-Pd",
"density": 5.2457273482118145,
"density_atomic": 0.032972900516580764,
"volume": 151.6396774825951,
"volume_molar": 18.263909652023802,
"formula_full": "Cs1 Pd1 Br3",
"formula_reduced": "CsPdBr3",
"formula_anonymous": "ABC3",
"energy": -17.1770753,
"energy_per_atom": -3.4354150599999995,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -15.575075300000002,
"band_gap": 0.3719999999999999,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.183000Z",
"spacegroup": 38
},
{
"id": "mp-756947",
"created_at": "2022-09-04T14:39:32.725899Z",
"structure_string": "Al4 Co4 O12\n1.0\n4.281732 4.713469 0.000000\n-4.281732 4.713469 0.000000\n0.000000 0.903833 4.948367\nAl Co O\n4 4 12\ndirect\n0.786335 0.600547 0.196734 Al\n0.600547 0.786335 0.696734 Al\n0.399453 0.213665 0.303266 Al\n0.213665 0.399453 0.803266 Al\n0.913411 0.086589 0.250000 Co\n0.730969 0.269031 0.750000 Co\n0.269031 0.730969 0.250000 Co\n0.086589 0.913411 0.750000 Co\n0.972177 0.807176 0.116206 O\n0.861748 0.356478 0.390394 O\n0.807176 0.972177 0.616206 O\n0.718364 0.560089 0.880498 O\n0.560089 0.718364 0.380498 O\n0.643522 0.138252 0.109606 O\n0.356478 0.861748 0.890394 O\n0.439911 0.281636 0.619502 O\n0.281636 0.439911 0.119502 O\n0.192824 0.027823 0.383794 O\n0.138252 0.643522 0.609606 O\n0.027823 0.192824 0.883794 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Al",
"Co",
"O"
],
"chemical_system": "Al-Co-O",
"density": 4.453275664965529,
"density_atomic": 0.10013316931312762,
"volume": 199.73401558336542,
"volume_molar": 6.0141317820153,
"formula_full": "Al4 Co4 O12",
"formula_reduced": "AlCoO3",
"formula_anonymous": "ABC3",
"energy": -147.68413486999998,
"energy_per_atom": -7.384206743499999,
"energy_above_hull": null,
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"energy_uncorrected": -132.88813487,
"band_gap": 0.8609,
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"is_magnetic": false,
"total_magnetization": 1.29e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.803000Z",
"spacegroup": 15
},
{
"id": "mp-26118",
"created_at": "2022-09-04T14:39:32.762424Z",
"structure_string": "Li4 Mn8 P12 O48\n1.0\n8.492028 0.000000 0.000000\n0.000000 8.225922 0.000000\n0.000000 0.007589 11.707365\nLi Mn P O\n4 8 12 48\ndirect\n0.960539 0.317840 0.679961 Li\n0.648401 0.426605 0.196584 Li\n0.039461 0.817840 0.179961 Li\n0.351599 0.926605 0.696584 Li\n0.220940 0.253575 0.112868 Mn\n0.722729 0.244949 0.391609 Mn\n0.283460 0.253759 0.614216 Mn\n0.776726 0.248381 0.885106 Mn\n0.716540 0.753759 0.114216 Mn\n0.223274 0.748381 0.385106 Mn\n0.779060 0.753575 0.612868 Mn\n0.277271 0.744949 0.891609 Mn\n0.502740 0.964507 0.489403 P\n0.637034 0.890090 0.852035 P\n0.366845 0.890208 0.143479 P\n0.133862 0.611332 0.645423 P\n0.861709 0.613599 0.357792 P\n0.999427 0.532036 0.006782 P\n0.497260 0.464507 0.989403 P\n0.633155 0.390208 0.643479 P\n0.000573 0.032036 0.506782 P\n0.866138 0.111332 0.145423 P\n0.362966 0.390090 0.352035 P\n0.138291 0.113599 0.857792 P\n0.694256 0.273573 0.548010 O\n0.923081 0.934235 0.605437 O\n0.126829 0.937878 0.441074 O\n0.830929 0.931100 0.179050 O\n0.612460 0.901845 0.585440 O\n0.532713 0.837202 0.181164 O\n0.678073 0.857082 0.977645 O\n0.248962 0.863548 0.243311 O\n0.364594 0.069734 0.107617 O\n0.578713 0.066152 0.393818 O\n0.376819 0.059157 0.560369 O\n0.676991 0.067489 0.820106 O\n0.884486 0.095759 0.415206 O\n0.048094 0.117485 0.157601 O\n0.817665 0.140305 0.021263 O\n0.250128 0.129041 0.752708 O\n0.973109 0.171449 0.817011 O\n0.075783 0.183974 0.564708 O\n0.771079 0.227779 0.223589 O\n0.194044 0.228167 0.953763 O\n0.269381 0.274442 0.273723 O\n0.137183 0.932720 0.893396 O\n0.576957 0.315690 0.934649 O\n0.467287 0.337202 0.681164 O\n0.321927 0.357082 0.477645 O\n0.546042 0.375629 0.338035 O\n0.751038 0.363548 0.743311 O\n0.387540 0.401845 0.085440 O\n0.076919 0.434235 0.105437 O\n0.862817 0.432720 0.393396 O\n0.169071 0.431100 0.679050 O\n0.873171 0.437878 0.941074 O\n0.623181 0.559157 0.060369 O\n0.323009 0.567489 0.320106 O\n0.635406 0.569734 0.607617 O\n0.421287 0.566152 0.893818 O\n0.115514 0.595759 0.915206 O\n0.749872 0.629041 0.252708 O\n0.951906 0.617485 0.657601 O\n0.182335 0.640305 0.521263 O\n0.026891 0.671449 0.317011 O\n0.924217 0.683974 0.064708 O\n0.805956 0.728167 0.453763 O\n0.228921 0.727779 0.723589 O\n0.305744 0.773573 0.048010 O\n0.730619 0.774442 0.773723 O\n0.423043 0.815690 0.434649 O\n0.453958 0.875629 0.838035 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.2627925481805837,
"density_atomic": 0.08803945254351656,
"volume": 817.8151717198775,
"volume_molar": 6.840275110778714,
"formula_full": "Li4 Mn8 P12 O48",
"formula_reduced": "LiMn2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -553.7613157000001,
"energy_per_atom": -7.691129384722223,
"energy_above_hull": null,
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"energy_uncorrected": -507.4413157,
"band_gap": 0.7523,
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"updated_at": "2021-11-28T01:34:25.750000Z",
"spacegroup": 7
},
{
"id": "mp-979014",
"created_at": "2022-09-04T14:39:33.088368Z",
"structure_string": "Sr1 Ac3\n1.0\n-2.868312 2.868312 5.683672\n2.868312 -2.868312 5.683672\n2.868312 2.868312 -5.683672\nSr Ac\n1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Ac\n0.750000 0.250000 0.500000 Ac\n0.250000 0.750000 0.500000 Ac\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sr",
"Ac"
],
"chemical_system": "Ac-Sr",
"density": 6.823685467228829,
"density_atomic": 0.021385441128161802,
"volume": 187.04313724595227,
"volume_molar": 28.160002517178086,
"formula_full": "Sr1 Ac3",
"formula_reduced": "SrAc3",
"formula_anonymous": "AB3",
"energy": -13.75887822,
"energy_per_atom": -3.439719555,
"energy_above_hull": null,
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"energy_uncorrected": -13.75887822,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:30.906000Z",
"spacegroup": 139
},
{
"id": "mp-1216412",
"created_at": "2022-09-04T14:39:32.762343Z",
"structure_string": "Zn11 Cu1 Mo12 O48\n1.0\n9.880886 0.000000 0.000000\n-0.719131 10.319858 0.000000\n-2.310115 -5.159729 10.687809\nZn Cu Mo O\n11 1 12 48\ndirect\n0.482431 0.909821 0.175667 Zn\n0.982791 0.909893 0.676015 Zn\n0.017985 0.090428 0.323813 Zn\n0.517154 0.091852 0.825349 Zn\n0.128411 0.487051 0.824974 Zn\n0.624538 0.487039 0.321592 Zn\n0.371884 0.512019 0.675950 Zn\n0.871575 0.511257 0.175710 Zn\n0.929843 0.713530 0.816897 Zn\n0.070937 0.286210 0.182765 Zn\n0.570195 0.286366 0.683233 Zn\n0.433136 0.731090 0.328911 Cu\n0.844996 0.376989 0.550540 Mo\n0.345738 0.375686 0.050272 Mo\n0.654601 0.623771 0.949165 Mo\n0.155074 0.623361 0.448514 Mo\n0.268573 0.839359 0.871578 Mo\n0.768956 0.838581 0.370851 Mo\n0.231213 0.160372 0.628536 Mo\n0.731453 0.160199 0.128603 Mo\n0.134127 0.755332 0.121804 Mo\n0.630335 0.756438 0.618472 Mo\n0.368447 0.243470 0.379893 Mo\n0.868540 0.243496 0.879639 Mo\n0.087907 0.683412 0.948705 O\n0.579960 0.685296 0.443576 O\n0.413680 0.316979 0.553029 O\n0.913258 0.316848 0.052645 O\n0.239900 0.535560 0.534277 O\n0.739714 0.535864 0.034570 O\n0.260994 0.466260 0.966161 O\n0.759395 0.465309 0.465337 O\n0.319832 0.765118 0.192244 O\n0.815243 0.764633 0.683986 O\n0.183047 0.234332 0.314697 O\n0.683245 0.234420 0.814105 O\n0.328376 0.920303 0.038123 O\n0.827651 0.920766 0.537198 O\n0.171023 0.078121 0.462273 O\n0.671658 0.077988 0.962376 O\n0.937115 0.249376 0.457917 O\n0.437072 0.247222 0.956306 O\n0.562632 0.751294 0.041828 O\n0.063356 0.751457 0.541585 O\n0.085790 0.857317 0.819315 O\n0.585474 0.855013 0.317077 O\n0.413650 0.141577 0.679845 O\n0.914028 0.141859 0.180435 O\n0.371031 0.928196 0.811485 O\n0.870643 0.928749 0.311212 O\n0.128758 0.071286 0.688601 O\n0.628980 0.071241 0.188827 O\n0.964066 0.516569 0.694858 O\n0.466326 0.510949 0.191087 O\n0.535775 0.483828 0.805041 O\n0.035554 0.483513 0.304990 O\n0.967144 0.355361 0.836126 O\n0.467493 0.355459 0.336980 O\n0.532434 0.644996 0.662699 O\n0.032015 0.644749 0.163820 O\n0.714895 0.286432 0.591211 O\n0.214779 0.285922 0.091673 O\n0.785174 0.713697 0.908335 O\n0.285113 0.711588 0.405998 O\n0.584785 0.928015 0.683540 O\n0.085915 0.926395 0.183102 O\n0.915109 0.071652 0.816827 O\n0.415344 0.071792 0.317057 O\n0.287621 0.650387 0.807220 O\n0.788519 0.649978 0.308114 O\n0.212301 0.349692 0.692161 O\n0.713291 0.349618 0.192681 O\n",
"nsites": 72,
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"elements": [
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"Mo",
"O"
],
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"density": 4.117406576076609,
"density_atomic": 0.0660654202992748,
"volume": 1089.8288344165783,
"volume_molar": 9.115420340504677,
"formula_full": "Zn11 Cu1 Mo12 O48",
"formula_reduced": "Zn11Cu(MoO4)12",
"formula_anonymous": "AB11C12D48",
"energy": -521.77919326,
"energy_per_atom": -7.246933239722223,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:37.398000Z",
"spacegroup": 1
},
{
"id": "mp-780334",
"created_at": "2022-09-04T14:39:32.732156Z",
"structure_string": "Li4 Mn8 B8 O24\n1.0\n5.791072 0.000000 0.000000\n2.242006 8.899880 0.000000\n1.730587 1.106036 9.597399\nLi Mn B O\n4 8 8 24\ndirect\n0.045791 0.805766 0.624017 Li\n0.531699 0.805007 0.125614 Li\n0.960222 0.191264 0.363832 Li\n0.790361 0.304951 0.883068 Li\n0.148479 0.394238 0.108109 Mn\n0.121647 0.127226 0.626941 Mn\n0.602906 0.117949 0.143820 Mn\n0.366646 0.589234 0.379262 Mn\n0.626242 0.387204 0.619999 Mn\n0.382360 0.895312 0.860486 Mn\n0.890117 0.860868 0.357304 Mn\n0.859145 0.624962 0.884912 Mn\n0.138863 0.045332 0.120626 B\n0.099158 0.462267 0.644302 B\n0.616667 0.461089 0.130670 B\n0.354091 0.941489 0.386481 B\n0.655356 0.047870 0.602930 B\n0.394561 0.550561 0.866889 B\n0.890680 0.525821 0.360812 B\n0.856743 0.964256 0.890186 B\n0.269483 0.158375 0.102916 O\n0.034327 0.632441 0.336598 O\n0.264862 0.079167 0.437160 O\n0.020311 0.600052 0.693586 O\n0.224749 0.914341 0.065790 O\n0.294694 0.440261 0.538888 O\n0.045213 0.944999 0.777061 O\n0.497223 0.345288 0.168058 O\n0.245451 0.821035 0.428866 O\n0.434845 0.076964 0.693016 O\n0.169001 0.582867 0.950720 O\n0.537716 0.596128 0.187347 O\n0.484225 0.414208 0.820678 O\n0.812816 0.441841 0.023703 O\n0.550565 0.928075 0.277172 O\n0.786687 0.164524 0.572485 O\n0.526480 0.663039 0.846282 O\n0.918833 0.072036 0.215405 O\n0.671325 0.561883 0.449559 O\n0.785602 0.097735 0.948038 O\n0.959805 0.393751 0.306029 O\n0.745272 0.913842 0.554320 O\n0.986508 0.341644 0.691559 O\n0.737570 0.846844 0.936239 O\n",
"nsites": 44,
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"elements": [
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"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.14800766289405,
"density_atomic": 0.08895206008554332,
"volume": 494.6484652259445,
"volume_molar": 6.77009700979228,
"formula_full": "Li4 Mn8 B8 O24",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -360.08127729,
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"updated_at": "2021-11-28T01:34:37.936000Z",
"spacegroup": 1
},
{
"id": "mp-1093962",
"created_at": "2022-09-04T14:39:32.803239Z",
"structure_string": "Nb2 Tc1 Ni1\n1.0\n-4.670366 6.442851 9.372983\n4.670366 -6.442851 9.372983\n4.670366 6.442851 -9.372983\nNb Tc Ni\n2 1 1\ndirect\n0.000000 0.254978 0.254978 Nb\n0.000000 0.745022 0.745022 Nb\n0.000000 0.500000 0.500000 Tc\n0.000000 0.000000 0.000000 Ni\n",
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"elements": [
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"Tc",
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],
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"density": 0.50413942267771,
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"volume": 1128.149939574834,
"volume_molar": 169.84694336262862,
"formula_full": "Nb2 Tc1 Ni1",
"formula_reduced": "Nb2TcNi",
"formula_anonymous": "ABC2",
"energy": -21.18488535,
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