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{
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"results": [
{
"id": "mp-756651",
"created_at": "2022-09-04T14:44:43.201951Z",
"structure_string": "Li6 Mn2 P2 C2 O14\n1.0\n6.518242 0.000000 0.000000\n0.000000 4.911029 0.000000\n0.000000 0.653863 8.589821\nLi Mn P C O\n6 2 2 2 14\ndirect\n0.264725 0.775336 0.105596 Li\n0.485975 0.235164 0.288921 Li\n0.737206 0.776550 0.356199 Li\n0.237206 0.223450 0.643801 Li\n0.985975 0.764836 0.711079 Li\n0.764725 0.224664 0.894404 Li\n0.998864 0.256334 0.265139 Mn\n0.498864 0.743666 0.734861 Mn\n0.248405 0.720484 0.406789 P\n0.748405 0.279516 0.593211 P\n0.759614 0.705811 0.042876 C\n0.259614 0.294189 0.957124 C\n0.762788 0.958304 0.068459 O\n0.247700 0.368773 0.101534 O\n0.764576 0.515127 0.156054 O\n0.057153 0.826056 0.310874 O\n0.435721 0.825187 0.309923 O\n0.746215 0.182188 0.426042 O\n0.241058 0.400717 0.419618 O\n0.741058 0.599283 0.580382 O\n0.246215 0.817812 0.573958 O\n0.935721 0.174813 0.690077 O\n0.557153 0.173944 0.689126 O\n0.264576 0.484873 0.843946 O\n0.747700 0.631227 0.898466 O\n0.262788 0.041696 0.931541 O\n",
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],
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"density_atomic": 0.09455538236219885,
"volume": 274.9711264495317,
"volume_molar": 6.368903186210919,
"formula_full": "Li6 Mn2 P2 C2 O14",
"formula_reduced": "Li3MnPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -185.7692406,
"energy_per_atom": -7.144970792307692,
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"spacegroup": 4
},
{
"id": "mp-1224743",
"created_at": "2022-09-04T14:44:43.595574Z",
"structure_string": "Fe4 Ni2 P4 O16\n1.0\n4.857539 0.000000 0.000000\n0.000000 6.022831 0.000000\n0.000000 0.124032 10.408174\nFe Ni P O\n4 2 4 16\ndirect\n0.018448 0.237052 0.469383 Fe\n0.518448 0.762948 0.530617 Fe\n0.000350 0.500439 0.752830 Fe\n0.500350 0.499561 0.247170 Fe\n0.989863 0.763334 0.027203 Ni\n0.489863 0.236666 0.972797 Ni\n0.429168 0.743430 0.853067 P\n0.929168 0.256570 0.146933 P\n0.569731 0.259422 0.653922 P\n0.069731 0.740578 0.346078 P\n0.746617 0.727087 0.858397 O\n0.246617 0.272913 0.141603 O\n0.253493 0.277583 0.647581 O\n0.753493 0.722417 0.352419 O\n0.312683 0.937875 0.932624 O\n0.812683 0.062125 0.067376 O\n0.683216 0.067319 0.572080 O\n0.183216 0.932681 0.427920 O\n0.278861 0.532199 0.915843 O\n0.778861 0.467801 0.084157 O\n0.718416 0.469978 0.590832 O\n0.218416 0.530022 0.409168 O\n0.179634 0.747400 0.206045 O\n0.679634 0.252600 0.793955 O\n0.819521 0.252337 0.287031 O\n0.319521 0.747663 0.712969 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Fe",
"Ni",
"P",
"O"
],
"chemical_system": "Fe-Ni-O-P",
"density": 3.9299165277550614,
"density_atomic": 0.08538504876038654,
"volume": 304.5029589777832,
"volume_molar": 7.052921849233524,
"formula_full": "Fe4 Ni2 P4 O16",
"formula_reduced": "Fe2Ni(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -204.15914278,
"energy_per_atom": -7.852274722307692,
"energy_above_hull": null,
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"energy_uncorrected": -179.06114278,
"band_gap": 3.5217,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.517000Z",
"spacegroup": 4
},
{
"id": "mp-558917",
"created_at": "2022-09-04T14:44:44.821844Z",
"structure_string": "Li2 Mo2 I2 O12\n1.0\n5.431923 0.000000 0.000000\n0.000000 5.502792 0.000000\n0.000000 2.673790 8.706083\nLi Mo I O\n2 2 2 12\ndirect\n0.687460 0.998525 0.416095 Li\n0.187460 0.001475 0.583905 Li\n0.388178 0.236209 0.032830 Mo\n0.888178 0.763791 0.967170 Mo\n0.617599 0.373760 0.661287 I\n0.117599 0.626240 0.338713 I\n0.013229 0.349798 0.492402 O\n0.513741 0.142325 0.218343 O\n0.343777 0.356501 0.786157 O\n0.032275 0.881671 0.417922 O\n0.168429 0.979327 0.045833 O\n0.668429 0.020673 0.954167 O\n0.843777 0.643499 0.213843 O\n0.513229 0.650202 0.507598 O\n0.679192 0.511938 0.957282 O\n0.532275 0.118329 0.582078 O\n0.179192 0.488062 0.042718 O\n0.013741 0.857675 0.781657 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Mo",
"I",
"O"
],
"chemical_system": "I-Li-Mo-O",
"density": 4.157636337427093,
"density_atomic": 0.06916923932991245,
"volume": 260.23128451863494,
"volume_molar": 8.70638569737127,
"formula_full": "Li2 Mo2 I2 O12",
"formula_reduced": "LiMoIO6",
"formula_anonymous": "ABCD6",
"energy": -117.26602481999998,
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"band_gap": 2.2334,
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"updated_at": "2021-11-28T01:36:44.134000Z",
"spacegroup": 4
},
{
"id": "mp-780491",
"created_at": "2022-09-04T14:44:48.737784Z",
"structure_string": "Fe8 O6 F10\n1.0\n4.886722 0.000000 0.000000\n0.000000 6.198332 0.000000\n0.000000 3.070298 9.625947\nFe O F\n8 6 10\ndirect\n0.435750 0.803493 0.638638 Fe\n0.508371 0.561077 0.130142 Fe\n0.562399 0.072634 0.097899 Fe\n0.503213 0.328090 0.603559 Fe\n0.062399 0.927366 0.902101 Fe\n0.003213 0.671910 0.396441 Fe\n0.008371 0.438923 0.869858 Fe\n0.935750 0.196507 0.361362 Fe\n0.799674 0.389395 0.470567 O\n0.819898 0.133017 0.952831 O\n0.687105 0.249751 0.217774 O\n0.319898 0.866983 0.047169 O\n0.299674 0.610605 0.529433 O\n0.187105 0.750249 0.782226 O\n0.795428 0.884226 0.482755 F\n0.814886 0.650752 0.978272 F\n0.668385 0.020828 0.702073 F\n0.681384 0.519325 0.715462 F\n0.723505 0.773688 0.237658 F\n0.314886 0.349248 0.021728 F\n0.295428 0.115774 0.517245 F\n0.181384 0.480675 0.284538 F\n0.223505 0.226312 0.762342 F\n0.168385 0.979172 0.297927 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.173143508632525,
"density_atomic": 0.08231430350555627,
"volume": 291.56536565215526,
"volume_molar": 7.316031969575618,
"formula_full": "Fe8 O6 F10",
"formula_reduced": "Fe4O3F5",
"formula_anonymous": "A3B4C5",
"energy": -167.88070309,
"energy_per_atom": -6.995029295416667,
"energy_above_hull": null,
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"energy_uncorrected": -141.09070309,
"band_gap": 0.5970000000000002,
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"updated_at": "2021-11-28T01:36:39.714000Z",
"spacegroup": 4
},
{
"id": "mp-771647",
"created_at": "2022-09-04T14:44:49.616832Z",
"structure_string": "La8 Pt8 O28\n1.0\n5.657976 0.000000 0.000000\n0.000000 7.966675 0.000000\n0.000000 1.974909 13.360866\nLa Pt O\n8 8 28\ndirect\n0.762267 0.773398 0.905578 La\n0.331898 0.854322 0.573143 La\n0.248216 0.717156 0.129337 La\n0.791200 0.645559 0.396086 La\n0.291200 0.354441 0.603914 La\n0.748216 0.282844 0.870663 La\n0.831898 0.145678 0.426857 La\n0.262267 0.226602 0.094422 La\n0.274013 0.924394 0.312728 Pt\n0.765012 0.971614 0.110389 Pt\n0.775762 0.581609 0.685322 Pt\n0.263748 0.526489 0.888491 Pt\n0.763748 0.473511 0.111509 Pt\n0.275762 0.418391 0.314678 Pt\n0.265012 0.028386 0.889611 Pt\n0.774013 0.075606 0.687272 Pt\n0.450020 0.981841 0.179925 O\n0.548917 0.920767 0.407778 O\n0.665944 0.823248 0.706105 O\n0.344682 0.773099 0.906663 O\n0.062470 0.875997 0.431586 O\n0.064569 0.947400 0.021301 O\n0.967281 0.873466 0.232710 O\n0.063365 0.625821 0.602479 O\n0.945718 0.570389 0.819945 O\n0.387440 0.672798 0.308613 O\n0.677027 0.728357 0.087560 O\n0.577486 0.595539 0.559757 O\n0.565234 0.461232 0.977730 O\n0.466075 0.488755 0.765170 O\n0.966075 0.511245 0.234830 O\n0.065234 0.538768 0.022270 O\n0.077486 0.404461 0.440243 O\n0.177027 0.271643 0.912440 O\n0.887440 0.327202 0.691387 O\n0.445718 0.429611 0.180055 O\n0.563365 0.374179 0.397521 O\n0.467281 0.126534 0.767290 O\n0.564569 0.052600 0.978699 O\n0.562470 0.124003 0.568414 O\n0.844682 0.226901 0.093337 O\n0.165944 0.176752 0.293895 O\n0.048917 0.079233 0.592222 O\n0.950020 0.018159 0.820075 O\n",
"nsites": 44,
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"elements": [
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"Pt",
"O"
],
"chemical_system": "La-O-Pt",
"density": 8.602344225553844,
"density_atomic": 0.07306003344566912,
"volume": 602.2444546609805,
"volume_molar": 8.24272926794969,
"formula_full": "La8 Pt8 O28",
"formula_reduced": "La2Pt2O7",
"formula_anonymous": "A2B2C7",
"energy": -327.04869776,
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"updated_at": "2021-11-28T01:36:41.497000Z",
"spacegroup": 4
},
{
"id": "mp-1198516",
"created_at": "2022-09-04T14:44:49.327671Z",
"structure_string": "Ag6 C2 N2 Cl4 O20\n1.0\n4.865811 0.000000 0.000000\n0.000000 21.802933 0.000000\n-0.078252 0.000000 5.219808\nAg C N Cl O\n6 2 2 4 20\ndirect\n0.267363 0.241349 0.928217 Ag\n0.732637 0.741349 0.071783 Ag\n0.149300 0.133887 0.620115 Ag\n0.850700 0.633887 0.379885 Ag\n0.293012 0.365736 0.343911 Ag\n0.706988 0.865736 0.656089 Ag\n0.242057 0.231856 0.532904 C\n0.757943 0.731856 0.467096 C\n0.249064 0.257087 0.332783 N\n0.750936 0.757087 0.667217 N\n0.793199 0.379171 0.847161 Cl\n0.206801 0.879171 0.152839 Cl\n0.656486 0.105907 0.139177 Cl\n0.343514 0.605907 0.860823 Cl\n0.692132 0.438226 0.923519 O\n0.307868 0.938226 0.076481 O\n0.740478 0.368311 0.570196 O\n0.259522 0.868311 0.429804 O\n0.663865 0.330034 0.996772 O\n0.336135 0.830034 0.003228 O\n0.095406 0.374910 0.887283 O\n0.904594 0.874910 0.112717 O\n0.781554 0.048043 0.081093 O\n0.218446 0.548043 0.918907 O\n0.772570 0.155355 0.981737 O\n0.227430 0.655355 0.018263 O\n0.701853 0.121396 0.414961 O\n0.298147 0.621396 0.585039 O\n0.356467 0.104062 0.095227 O\n0.643533 0.604062 0.904773 O\n0.056908 0.006165 0.607838 O\n0.943092 0.506165 0.392162 O\n0.171587 0.481526 0.400300 O\n0.828413 0.981526 0.599700 O\n",
"nsites": 34,
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"elements": [
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],
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"volume": 553.7639563088858,
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"formula_full": "Ag6 C2 N2 Cl4 O20",
"formula_reduced": "Ag3CN(ClO5)2",
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"energy": -158.13095247,
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"updated_at": "2021-11-28T01:36:45.020000Z",
"spacegroup": 4
},
{
"id": "mp-543090",
"created_at": "2022-09-04T14:44:49.914182Z",
"structure_string": "Li34 Co6 O24\n1.0\n6.568367 0.000000 0.000000\n0.000000 8.056249 0.000000\n0.000000 0.057241 11.430816\nLi Co O\n34 6 24\ndirect\n0.037531 0.552542 0.095082 Li\n0.035093 0.890663 0.427189 Li\n0.036625 0.225894 0.761228 Li\n0.030788 0.940541 0.908547 Li\n0.029725 0.598791 0.563940 Li\n0.249562 0.767807 0.022647 Li\n0.270948 0.620276 0.843711 Li\n0.225450 0.114985 0.345897 Li\n0.244040 0.439786 0.684154 Li\n0.247305 0.933688 0.187425 Li\n0.250570 0.266054 0.522690 Li\n0.474563 0.555510 0.098867 Li\n0.464466 0.904075 0.424778 Li\n0.467583 0.237689 0.760766 Li\n0.471239 0.920586 0.896034 Li\n0.460239 0.273687 0.242329 Li\n0.474020 0.619607 0.587309 Li\n0.537531 0.447458 0.904918 Li\n0.530788 0.059459 0.091453 Li\n0.536625 0.774106 0.238772 Li\n0.529725 0.401209 0.436060 Li\n0.535093 0.109337 0.572811 Li\n0.749562 0.232193 0.977353 Li\n0.725450 0.885015 0.654103 Li\n0.744040 0.560214 0.315846 Li\n0.770948 0.379724 0.156289 Li\n0.750570 0.733946 0.477310 Li\n0.747305 0.066312 0.812575 Li\n0.971239 0.079414 0.103966 Li\n0.974563 0.444490 0.901133 Li\n0.967583 0.762311 0.239234 Li\n0.974020 0.380393 0.412691 Li\n0.964466 0.095925 0.575222 Li\n0.960239 0.726313 0.757671 Li\n0.252559 0.251934 0.998011 Co\n0.253822 0.581546 0.335268 Co\n0.254287 0.912853 0.668520 Co\n0.752559 0.748066 0.001989 Co\n0.754287 0.087147 0.331480 Co\n0.753822 0.418454 0.664732 Co\n0.014840 0.684910 0.930493 O\n0.002788 0.997008 0.267234 O\n0.010010 0.340854 0.597058 O\n0.254419 0.362177 0.842345 O\n0.251633 0.007752 0.018951 O\n0.251684 0.685616 0.179691 O\n0.246250 0.022158 0.510093 O\n0.262881 0.346924 0.363003 O\n0.229667 0.675399 0.677655 O\n0.488680 0.679452 0.946326 O\n0.485739 0.016150 0.263578 O\n0.486757 0.352124 0.602343 O\n0.502788 0.002992 0.732766 O\n0.514840 0.315090 0.069507 O\n0.510010 0.659146 0.402942 O\n0.751633 0.992248 0.981049 O\n0.762881 0.653076 0.636997 O\n0.729667 0.324601 0.322345 O\n0.754419 0.637823 0.157655 O\n0.746250 0.977842 0.489907 O\n0.751684 0.314384 0.820309 O\n0.988680 0.320548 0.053674 O\n0.985739 0.983850 0.736422 O\n0.986757 0.647876 0.397657 O\n",
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"formula_full": "Li34 Co6 O24",
"formula_reduced": "Li17(CoO4)3",
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"energy": -349.243705,
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"updated_at": "2021-11-28T01:36:40.845000Z",
"spacegroup": 4
},
{
"id": "mp-1104447",
"created_at": "2022-09-04T14:44:50.030368Z",
"structure_string": "K2 Gd2 Ge2 S8\n1.0\n6.735313 0.000000 0.000000\n0.000000 6.571234 0.000000\n0.000000 2.547153 8.339016\nK Gd Ge S\n2 2 2 8\ndirect\n0.490365 0.268288 0.933625 K\n0.990365 0.731712 0.066375 K\n0.506710 0.228967 0.449056 Gd\n0.006710 0.771033 0.550944 Gd\n0.973961 0.224741 0.678110 Ge\n0.473961 0.775259 0.321890 Ge\n0.412975 0.571806 0.570981 S\n0.912975 0.428194 0.429019 S\n0.971761 0.432161 0.836152 S\n0.471761 0.567839 0.163848 S\n0.242690 0.017117 0.704984 S\n0.742690 0.982883 0.295016 S\n0.234539 0.021591 0.279806 S\n0.734539 0.978409 0.720194 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.5745519892071687,
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"volume": 369.0791591685566,
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"formula_full": "K2 Gd2 Ge2 S8",
"formula_reduced": "KGdGeS4",
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"energy": -94.30764961,
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{
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}