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{
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"results": [
{
"id": "mp-1016849",
"created_at": "2022-09-04T14:48:07.323150Z",
"structure_string": "Cd1 Ru1 O3\n1.0\n3.928223 0.000000 0.000000\n0.000000 3.928223 0.000000\n0.000000 0.000000 3.928223\nCd Ru O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"density": 7.1630476902911004,
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"volume": 60.61615746211363,
"volume_molar": 7.300780651343452,
"formula_full": "Cd1 Ru1 O3",
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{
"id": "mp-1201732",
"created_at": "2022-09-04T14:48:07.326886Z",
"structure_string": "Pr2 Fe2 H16 C12 N12 O8\n1.0\n3.932854 -6.881385 0.000000\n3.932854 6.881385 0.000000\n0.000000 0.000000 14.413955\nPr Fe H C N O\n2 2 16 12 12 8\ndirect\n0.823969 0.176031 0.250000 Pr\n0.176031 0.823969 0.750000 Pr\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.187919 0.812081 0.046065 H\n0.812081 0.187919 0.953935 H\n0.187919 0.812081 0.453935 H\n0.812081 0.187919 0.546065 H\n0.087603 0.912397 0.095748 H\n0.912397 0.087603 0.904252 H\n0.087603 0.912397 0.404252 H\n0.912397 0.087603 0.595748 H\n0.376570 0.977698 0.195086 H\n0.977698 0.376570 0.804914 H\n0.376570 0.977698 0.304914 H\n0.977698 0.376570 0.695086 H\n0.623430 0.022302 0.804914 H\n0.022302 0.623430 0.195086 H\n0.623430 0.022302 0.695086 H\n0.022302 0.623430 0.304914 H\n0.350972 0.256389 0.905416 C\n0.256389 0.350972 0.094584 C\n0.350972 0.256389 0.594584 C\n0.256389 0.350972 0.405416 C\n0.649028 0.743611 0.094584 C\n0.743611 0.649028 0.905416 C\n0.649028 0.743611 0.405416 C\n0.743611 0.649028 0.594584 C\n0.644283 0.355717 0.060546 C\n0.355717 0.644283 0.939454 C\n0.644283 0.355717 0.439454 C\n0.355717 0.644283 0.560546 C\n0.724640 0.881670 0.142563 N\n0.881670 0.724640 0.857437 N\n0.724640 0.881670 0.357437 N\n0.881670 0.724640 0.642563 N\n0.275360 0.118330 0.857437 N\n0.118330 0.275360 0.142563 N\n0.275360 0.118330 0.642563 N\n0.118330 0.275360 0.357437 N\n0.719451 0.280549 0.098769 N\n0.280549 0.719451 0.901231 N\n0.719451 0.280549 0.401231 N\n0.280549 0.719451 0.598769 N\n0.157527 0.842473 0.107526 O\n0.842473 0.157527 0.892474 O\n0.157527 0.842473 0.392474 O\n0.842473 0.157527 0.607526 O\n0.462036 0.027184 0.250000 O\n0.027184 0.462036 0.750000 O\n0.537964 0.972816 0.750000 O\n0.972816 0.537964 0.250000 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Pr",
"Fe",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Fe-H-N-O-Pr",
"density": 1.808787538256424,
"density_atomic": 0.06665097476675047,
"volume": 780.1836384535629,
"volume_molar": 9.035337864262125,
"formula_full": "Pr2 Fe2 H16 C12 N12 O8",
"formula_reduced": "PrFeH8C6(N3O2)2",
"formula_anonymous": "ABC4D6E6F8",
"energy": -360.138058,
"energy_per_atom": -6.925731884615384,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -345.798058,
"band_gap": 2.1322,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9997604,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.967000Z",
"spacegroup": 63
},
{
"id": "mp-4338",
"created_at": "2022-09-04T14:48:07.329210Z",
"structure_string": "Cr4 Cd2 S8\n1.0\n0.000000 5.162654 5.162654\n5.162654 0.000000 5.162654\n5.162654 5.162654 0.000000\nCr Cd S\n4 2 8\ndirect\n0.125000 0.125000 0.625000 Cr\n0.125000 0.625000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.125000 0.125000 0.125000 Cr\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n0.358808 0.358808 0.358808 S\n0.326424 0.891192 0.891192 S\n0.891192 0.891192 0.326424 S\n0.891192 0.326424 0.891192 S\n0.358808 0.358808 0.923576 S\n0.358808 0.923576 0.358808 S\n0.891192 0.891192 0.891192 S\n0.923576 0.358808 0.358808 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cr",
"Cd",
"S"
],
"chemical_system": "Cd-Cr-S",
"density": 4.159345091027656,
"density_atomic": 0.050872019790240926,
"volume": 275.2003961652354,
"volume_molar": 11.837825163677227,
"formula_full": "Cr4 Cd2 S8",
"formula_reduced": "Cr2CdS4",
"formula_anonymous": "AB2C4",
"energy": -87.39732375,
"energy_per_atom": -6.242665982142857,
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"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 11.9997298,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:32.337000Z",
"spacegroup": 227
},
{
"id": "mp-1206340",
"created_at": "2022-09-04T14:48:12.829721Z",
"structure_string": "Er2 Mn4 Si2 C2\n1.0\n1.838805 -5.281035 0.000000\n1.838805 5.281035 0.000000\n0.000000 0.000000 6.976341\nEr Mn Si C\n2 4 2 2\ndirect\n0.543603 0.456397 0.250000 Er\n0.456397 0.543603 0.750000 Er\n0.832128 0.167872 0.061175 Mn\n0.167872 0.832128 0.938825 Mn\n0.167872 0.832128 0.561175 Mn\n0.832128 0.167872 0.438825 Mn\n0.264392 0.735608 0.250000 Si\n0.735608 0.264392 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Er",
"Mn",
"Si",
"C"
],
"chemical_system": "C-Er-Mn-Si",
"density": 7.775757221942736,
"density_atomic": 0.07380530546389044,
"volume": 135.4916145546277,
"volume_molar": 8.159495746476326,
"formula_full": "Er2 Mn4 Si2 C2",
"formula_reduced": "ErMn2SiC",
"formula_anonymous": "ABCD2",
"energy": -80.18906322000001,
"energy_per_atom": -8.018906322000001,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -80.33106322,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:42.544000Z",
"spacegroup": 63
},
{
"id": "mp-759199",
"created_at": "2022-09-04T14:48:01.608027Z",
"structure_string": "Li4 Cr3 Fe1 O8\n1.0\n5.112199 -2.939442 0.000000\n5.112199 2.939442 0.000000\n3.422062 0.000000 4.802540\nLi Cr Fe O\n4 3 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Fe\n0.742087 0.742087 0.742087 O\n0.760314 0.254928 0.760314 O\n0.239686 0.239686 0.745072 O\n0.745072 0.239686 0.239686 O\n0.254928 0.760314 0.760314 O\n0.760314 0.760314 0.254928 O\n0.239686 0.745072 0.239686 O\n0.257913 0.257913 0.257913 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.229043054862245,
"density_atomic": 0.11085271898760506,
"volume": 144.33565677165782,
"volume_molar": 5.432560261037316,
"formula_full": "Li4 Cr3 Fe1 O8",
"formula_reduced": "Li4Cr3FeO8",
"formula_anonymous": "AB3C4D8",
"energy": -121.05556461,
"energy_per_atom": -7.565972788125,
"energy_above_hull": null,
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"energy_uncorrected": -107.30656461,
"band_gap": 1.6896,
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"total_magnetization": 13.9999438,
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"updated_at": "2021-11-28T01:38:22.598000Z",
"spacegroup": 166
},
{
"id": "mp-759315",
"created_at": "2022-09-04T14:48:13.569580Z",
"structure_string": "Li16 Fe16 Si16 O64\n1.0\n4.986114 8.876639 0.000000\n-4.986114 8.876639 0.000000\n0.000000 6.377881 16.201415\nLi Fe Si O\n16 16 16 64\ndirect\n0.565205 0.627529 0.815230 Li\n0.636077 0.067941 0.312284 Li\n0.732847 0.816881 0.564243 Li\n0.232994 0.383430 0.563029 Li\n0.315540 0.733851 0.064474 Li\n0.884114 0.233394 0.062342 Li\n0.505431 0.118543 0.813319 Li\n0.067941 0.636077 0.812284 Li\n0.128738 0.004910 0.312517 Li\n0.627529 0.565205 0.315230 Li\n0.733851 0.315540 0.564474 Li\n0.233394 0.884114 0.562342 Li\n0.816881 0.732847 0.064243 Li\n0.383430 0.232994 0.063029 Li\n0.004910 0.128738 0.812517 Li\n0.118543 0.505431 0.313319 Li\n0.873022 0.497529 0.687221 Fe\n0.436011 0.373721 0.187470 Fe\n0.997877 0.869756 0.187153 Fe\n0.615917 0.765017 0.938794 Fe\n0.187796 0.261287 0.936911 Fe\n0.761430 0.117725 0.437981 Fe\n0.263164 0.686718 0.437664 Fe\n0.373721 0.436011 0.687470 Fe\n0.869756 0.997877 0.687153 Fe\n0.935468 0.369259 0.188269 Fe\n0.497529 0.873022 0.187221 Fe\n0.117725 0.761430 0.937981 Fe\n0.686718 0.263164 0.937664 Fe\n0.765017 0.615917 0.438794 Fe\n0.261287 0.187796 0.436911 Fe\n0.369259 0.935468 0.688269 Fe\n0.310164 0.939305 0.877763 Si\n0.874296 0.442184 0.876089 Si\n0.942309 0.812000 0.377483 Si\n0.437291 0.373604 0.375592 Si\n0.559624 0.125453 0.625851 Si\n0.062762 0.686457 0.624711 Si\n0.626457 0.562049 0.126296 Si\n0.185689 0.060324 0.124227 Si\n0.812000 0.942309 0.877483 Si\n0.373604 0.437291 0.875592 Si\n0.939305 0.310164 0.377763 Si\n0.442184 0.874296 0.376089 Si\n0.562049 0.626457 0.626296 Si\n0.060324 0.185689 0.624227 Si\n0.125453 0.559624 0.125851 Si\n0.686457 0.062762 0.124711 Si\n0.028214 0.366380 0.610747 O\n0.825163 0.321369 0.953677 O\n0.419308 0.860518 0.795309 O\n0.917688 0.373607 0.792382 O\n0.400396 0.820298 0.955425 O\n0.724317 0.618671 0.866680 O\n0.531572 0.986413 0.617245 O\n0.868133 0.028216 0.110651 O\n0.321028 0.322694 0.455704 O\n0.358459 0.414987 0.296111 O\n0.875603 0.922342 0.291854 O\n0.296964 0.112399 0.865323 O\n0.817664 0.902135 0.454068 O\n0.895463 0.683104 0.643886 O\n0.615839 0.226855 0.365120 O\n0.024142 0.446772 0.889316 O\n0.484911 0.537448 0.118029 O\n0.389164 0.281013 0.641277 O\n0.115106 0.797857 0.366912 O\n0.178717 0.606934 0.543622 O\n0.184018 0.892039 0.143410 O\n0.648683 0.070653 0.703391 O\n0.157087 0.581809 0.702177 O\n0.675580 0.170343 0.543470 O\n0.640315 0.950142 0.893169 O\n0.443662 0.523640 0.387548 O\n0.779695 0.389251 0.140983 O\n0.107257 0.176832 0.043018 O\n0.028216 0.868133 0.610651 O\n0.322694 0.321028 0.955704 O\n0.414987 0.358459 0.796111 O\n0.922342 0.875603 0.791854 O\n0.078374 0.150650 0.203229 O\n0.576120 0.651798 0.202757 O\n0.949125 0.137426 0.394159 O\n0.671978 0.676596 0.043276 O\n0.902135 0.817664 0.954068 O\n0.226855 0.615839 0.865120 O\n0.366380 0.028214 0.110747 O\n0.537448 0.484911 0.618029 O\n0.321369 0.825163 0.453677 O\n0.860518 0.419308 0.295309 O\n0.373607 0.917688 0.292382 O\n0.797857 0.115106 0.866912 O\n0.892039 0.184018 0.643410 O\n0.820298 0.400396 0.455425 O\n0.523640 0.443662 0.887548 O\n0.618671 0.724317 0.366680 O\n0.986413 0.531572 0.117245 O\n0.389251 0.779695 0.640983 O\n0.112399 0.296964 0.365323 O\n0.176832 0.107257 0.543018 O\n0.683104 0.895463 0.143886 O\n0.150650 0.078374 0.703229 O\n0.651798 0.576120 0.702757 O\n0.137426 0.949125 0.894159 O\n0.676596 0.671978 0.543276 O\n0.446772 0.024142 0.389316 O\n0.281013 0.389164 0.141277 O\n0.606934 0.178717 0.043622 O\n0.070653 0.648683 0.203391 O\n0.581809 0.157087 0.202177 O\n0.170343 0.675580 0.043470 O\n0.950142 0.640315 0.393169 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.869063434017404,
"density_atomic": 0.07809519586860682,
"volume": 1434.1471169166045,
"volume_molar": 7.711281971982116,
"formula_full": "Li16 Fe16 Si16 O64",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -817.6608945099999,
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"updated_at": "2021-11-28T01:38:40.778000Z",
"spacegroup": 9
},
{
"id": "mp-779303",
"created_at": "2022-09-04T14:48:01.587447Z",
"structure_string": "Li7 Mn8 B8 O24\n1.0\n5.296704 0.000000 0.000000\n-0.013923 9.037822 0.000000\n-0.442592 -0.038887 10.448892\nLi Mn B O\n7 8 8 24\ndirect\n0.152310 0.974493 0.666552 Li\n0.163309 0.013323 0.165859 Li\n0.333304 0.502061 0.917721 Li\n0.350531 0.495616 0.419655 Li\n0.662069 0.516149 0.158385 Li\n0.833951 0.001937 0.904954 Li\n0.845434 0.000202 0.424157 Li\n0.170281 0.647636 0.634886 Mn\n0.158866 0.340472 0.130041 Mn\n0.335243 0.159424 0.883571 Mn\n0.340103 0.831542 0.384646 Mn\n0.647099 0.184345 0.629502 Mn\n0.661880 0.841694 0.129823 Mn\n0.819489 0.662058 0.870747 Mn\n0.837424 0.342940 0.379885 Mn\n0.179485 0.313305 0.620740 B\n0.165751 0.673955 0.124416 B\n0.325217 0.826266 0.874792 B\n0.326729 0.175146 0.378598 B\n0.669504 0.837500 0.626709 B\n0.670634 0.173450 0.123488 B\n0.826906 0.331237 0.873315 B\n0.835086 0.673578 0.374639 B\n0.081154 0.331885 0.913195 O\n0.086748 0.657740 0.417226 O\n0.174952 0.950731 0.859808 O\n0.223388 0.686847 0.845690 O\n0.190772 0.046682 0.361078 O\n0.226293 0.310646 0.339710 O\n0.286437 0.179068 0.665925 O\n0.275844 0.807040 0.167593 O\n0.320164 0.437031 0.607123 O\n0.313641 0.549386 0.109362 O\n0.407739 0.832949 0.595531 O\n0.411116 0.163250 0.091793 O\n0.578179 0.840889 0.916021 O\n0.576053 0.173647 0.433919 O\n0.674620 0.449783 0.886418 O\n0.682096 0.550512 0.356465 O\n0.721883 0.195371 0.821458 O\n0.733946 0.813942 0.345808 O\n0.795479 0.712482 0.669604 O\n0.800126 0.969483 0.611054 O\n0.771885 0.305445 0.172333 O\n0.823599 0.052826 0.102341 O\n0.925528 0.310070 0.582339 O\n0.906975 0.666276 0.094147 O\n",
"nsites": 47,
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"elements": [
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"B",
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],
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"density": 3.182225264411078,
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"volume": 500.1954392592136,
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"formula_full": "Li7 Mn8 B8 O24",
"formula_reduced": "Li7Mn8(BO3)8",
"formula_anonymous": "A7B8C8D24",
"energy": -375.9141984,
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"updated_at": "2021-11-28T01:38:24.846000Z",
"spacegroup": 1
},
{
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