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{
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"results": [
{
"id": "mp-1181685",
"created_at": "2022-09-04T14:39:41.158712Z",
"structure_string": "Cu12 H16 Se4 O32\n1.0\n7.737848 0.189289 -0.003387\n0.153835 6.723823 -0.083562\n-0.007540 -0.169887 15.014718\nCu H Se O\n12 16 4 32\ndirect\n0.408186 0.246584 0.450017 Cu\n0.910090 0.254941 0.049575 Cu\n0.590824 0.751383 0.553007 Cu\n0.098377 0.744430 0.947876 Cu\n0.646120 0.981212 0.376528 Cu\n0.175824 0.523007 0.134711 Cu\n0.355294 0.474937 0.622653 Cu\n0.798566 0.987131 0.881478 Cu\n0.294509 0.989275 0.614959 Cu\n0.860526 0.469710 0.875770 Cu\n0.693679 0.491442 0.386964 Cu\n0.175769 0.007049 0.110218 Cu\n0.117413 0.238113 0.747679 H\n0.618714 0.231481 0.752116 H\n0.891800 0.698676 0.257846 H\n0.379505 0.803510 0.246555 H\n0.646529 0.710202 0.105199 H\n0.158509 0.667776 0.393523 H\n0.358793 0.192164 0.896393 H\n0.857726 0.204723 0.605105 H\n0.103480 0.866151 0.443806 H\n0.584446 0.647579 0.974752 H\n0.898257 0.386166 0.547493 H\n0.403742 0.158692 0.024762 H\n0.912503 0.136496 0.476071 H\n0.397419 0.390403 0.947931 H\n0.089717 0.643010 0.523748 H\n0.617006 0.892538 0.045609 H\n0.526818 0.250984 0.168647 Se\n0.028485 0.216379 0.333933 Se\n0.466621 0.732810 0.830715 Se\n0.968836 0.736618 0.668951 Se\n0.740367 0.246145 0.144170 O\n0.242991 0.235554 0.352216 O\n0.252178 0.780044 0.849323 O\n0.753332 0.771527 0.650873 O\n0.857583 0.227925 0.931989 O\n0.353405 0.227427 0.566974 O\n0.141299 0.754917 0.066198 O\n0.640408 0.742379 0.434400 O\n0.441643 0.074751 0.081690 O\n0.943916 0.437636 0.378041 O\n0.533147 0.567460 0.920909 O\n0.047685 0.954697 0.631049 O\n0.549621 0.951078 0.869542 O\n0.040719 0.566360 0.578611 O\n0.445208 0.470803 0.129410 O\n0.959760 0.049880 0.420777 O\n0.591504 0.249895 0.370419 O\n0.093905 0.267559 0.128075 O\n0.403720 0.739639 0.629935 O\n0.905496 0.733657 0.873131 O\n0.830311 0.263898 0.547237 O\n0.329511 0.268062 0.951530 O\n0.175650 0.739770 0.450507 O\n0.677388 0.759543 0.046602 O\n0.834889 0.364553 0.756936 O\n0.242852 0.197696 0.748929 O\n0.256193 0.850576 0.243017 O\n0.765224 0.675496 0.253148 O\n0.162409 0.670585 0.249244 O\n0.682683 0.869683 0.258287 O\n0.742462 0.184500 0.750675 O\n0.328457 0.380738 0.741566 O\n",
"nsites": 64,
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"elements": [
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"H",
"Se",
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],
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"density": 3.41727839738687,
"density_atomic": 0.08198427321761168,
"volume": 780.637523371393,
"volume_molar": 7.345482887937997,
"formula_full": "Cu12 H16 Se4 O32",
"formula_reduced": "Cu3H4SeO8",
"formula_anonymous": "AB3C4D8",
"energy": -334.78821894,
"energy_per_atom": -5.2310659209375,
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"updated_at": "2021-11-28T01:34:39.849000Z",
"spacegroup": 1
},
{
"id": "mp-1113644",
"created_at": "2022-09-04T14:39:41.268355Z",
"structure_string": "Rb2 Tl1 Fe1 F6\n1.0\n6.408444 0.000000 0.000000\n3.204222 5.549875 0.000000\n3.204222 1.849958 5.232473\nRb Tl Fe F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Fe\n0.209372 0.790628 0.209372 F\n0.790628 0.790628 0.209372 F\n0.790628 0.209372 0.790628 F\n0.790628 0.209372 0.209372 F\n0.209372 0.790628 0.790628 F\n0.209372 0.209372 0.790628 F\n",
"nsites": 10,
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"elements": [
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"Tl",
"Fe",
"F"
],
"chemical_system": "F-Fe-Rb-Tl",
"density": 4.86436061562427,
"density_atomic": 0.05373499450174207,
"volume": 186.09846511989133,
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"formula_full": "Rb2 Tl1 Fe1 F6",
"formula_reduced": "Rb2TlFeF6",
"formula_anonymous": "ABC2D6",
"energy": -51.07882128,
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"updated_at": "2021-11-28T01:34:38.341000Z",
"spacegroup": 225
},
{
"id": "mp-772572",
"created_at": "2022-09-04T14:39:41.140956Z",
"structure_string": "Rb12 Co4 O14\n1.0\n9.542054 0.000000 0.000000\n0.000000 6.914675 0.000000\n0.000000 6.597987 9.672439\nRb Co O\n12 4 14\ndirect\n0.790921 0.590501 0.283960 Rb\n0.646507 0.952589 0.919112 Rb\n0.529524 0.200160 0.551932 Rb\n0.029524 0.799840 0.948068 Rb\n0.290921 0.409499 0.216040 Rb\n0.146507 0.047411 0.580888 Rb\n0.853493 0.952589 0.419112 Rb\n0.709079 0.590501 0.783960 Rb\n0.970476 0.200160 0.051932 Rb\n0.470476 0.799840 0.448068 Rb\n0.353493 0.047411 0.080888 Rb\n0.209079 0.409499 0.716040 Rb\n0.860689 0.320757 0.629833 Co\n0.360689 0.679243 0.870167 Co\n0.639311 0.320757 0.129833 Co\n0.139311 0.679243 0.370167 Co\n0.000000 0.500000 0.500000 O\n0.090367 0.748048 0.202377 O\n0.293810 0.497059 0.429216 O\n0.333055 0.943610 0.864408 O\n0.833055 0.056390 0.635592 O\n0.793810 0.502941 0.070784 O\n0.590367 0.251952 0.297623 O\n0.500000 0.500000 0.000000 O\n0.409633 0.748048 0.702377 O\n0.206190 0.497059 0.929216 O\n0.166945 0.943610 0.364408 O\n0.666945 0.056390 0.135592 O\n0.706190 0.502941 0.570784 O\n0.909633 0.251952 0.797623 O\n",
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"elements": [
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"density": 3.8647796850125005,
"density_atomic": 0.047007982541946755,
"volume": 638.1894813977609,
"volume_molar": 12.81088962842906,
"formula_full": "Rb12 Co4 O14",
"formula_reduced": "Rb6Co2O7",
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"energy": -154.31768154999995,
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"updated_at": "2021-11-28T01:34:23.519000Z",
"spacegroup": 14
},
{
"id": "mp-746690",
"created_at": "2022-09-04T14:39:41.670228Z",
"structure_string": "Fe2 P6 H12 O18\n1.0\n3.236158 6.891657 0.000000\n-3.236158 6.891657 0.000000\n0.000000 2.699679 9.504749\nFe P H O\n2 6 12 18\ndirect\n0.296224 0.096922 0.356941 Fe\n0.096922 0.296224 0.856941 Fe\n0.611115 0.787756 0.935271 P\n0.787756 0.611115 0.435271 P\n0.136208 0.952441 0.680031 P\n0.952441 0.136208 0.180031 P\n0.388605 0.328967 0.553943 P\n0.328967 0.388605 0.053943 P\n0.722943 0.848807 0.982361 H\n0.848807 0.722943 0.482361 H\n0.343778 0.793188 0.738482 H\n0.793188 0.343778 0.238482 H\n0.603958 0.219503 0.595305 H\n0.219503 0.603958 0.095305 H\n0.404755 0.801463 0.137689 H\n0.801463 0.404755 0.637689 H\n0.722200 0.045234 0.221893 H\n0.045234 0.722200 0.721893 H\n0.671396 0.294847 0.957472 H\n0.294847 0.671396 0.457472 H\n0.411481 0.003241 0.859398 O\n0.003241 0.411481 0.359398 O\n0.596510 0.782819 0.341406 O\n0.782819 0.596510 0.841406 O\n0.523150 0.686785 0.068861 O\n0.686785 0.523150 0.568861 O\n0.179089 0.949646 0.519894 O\n0.949646 0.179089 0.019894 O\n0.188023 0.013591 0.226233 O\n0.013591 0.188023 0.726233 O\n0.874081 0.980841 0.247265 O\n0.980841 0.874081 0.747265 O\n0.435198 0.202808 0.180392 O\n0.202808 0.435198 0.680392 O\n0.528359 0.340878 0.931076 O\n0.340878 0.528359 0.431076 O\n0.410690 0.150898 0.491984 O\n0.150898 0.410690 0.991984 O\n",
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"elements": [
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"volume_molar": 6.718793996704626,
"formula_full": "Fe2 P6 H12 O18",
"formula_reduced": "FeP3(H2O3)3",
"formula_anonymous": "AB3C6D9",
"energy": -245.12180839,
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"spacegroup": 9
},
{
"id": "mp-558255",
"created_at": "2022-09-04T14:39:41.761930Z",
"structure_string": "V2 Ag4 P2 O12\n1.0\n3.174631 6.302952 0.000000\n-3.174631 6.302952 0.000000\n0.000000 0.003739 6.434551\nV Ag P O\n2 4 2 12\ndirect\n0.614847 0.614847 0.086458 V\n0.385153 0.385153 0.913542 V\n0.364077 0.875763 0.618660 Ag\n0.875763 0.364077 0.618660 Ag\n0.635923 0.124237 0.381340 Ag\n0.124237 0.635923 0.381340 Ag\n0.846591 0.846591 0.849308 P\n0.153409 0.153409 0.150692 P\n0.510074 0.510074 0.796868 O\n0.098542 0.098542 0.365013 O\n0.315261 0.922201 0.023476 O\n0.301053 0.301053 0.714161 O\n0.684739 0.077799 0.976524 O\n0.276873 0.276873 0.173786 O\n0.922201 0.315261 0.023476 O\n0.901458 0.901458 0.634987 O\n0.698947 0.698947 0.285839 O\n0.489926 0.489926 0.203132 O\n0.077799 0.684739 0.976524 O\n0.723127 0.723127 0.826214 O\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "V2 Ag4 P2 O12",
"formula_reduced": "VAg2PO6",
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{
"id": "mp-861898",
"created_at": "2022-09-04T14:39:41.779019Z",
"structure_string": "Rb6 Ge2 P2 Se14\n1.0\n-7.425431 0.000000 0.000000\n3.657693 9.319540 0.000000\n-0.099877 -2.530301 -11.932432\nRb Ge P Se\n6 2 2 14\ndirect\n0.940801 0.480175 0.210326 Rb\n0.059199 0.519825 0.789674 Rb\n0.319708 0.125819 0.604019 Rb\n0.680292 0.874181 0.395981 Rb\n0.385522 0.194052 0.988783 Rb\n0.614478 0.805948 0.011217 Rb\n0.601050 0.563578 0.628096 Ge\n0.398950 0.436422 0.371904 Ge\n0.769355 0.071415 0.780625 P\n0.230645 0.928585 0.219375 P\n0.890019 0.223708 0.943455 Se\n0.109981 0.776292 0.056545 Se\n0.955510 0.934579 0.805193 Se\n0.044490 0.065421 0.194807 Se\n0.916761 0.762608 0.633293 Se\n0.083239 0.237392 0.366707 Se\n0.650451 0.391579 0.468841 Se\n0.349549 0.608421 0.531159 Se\n0.530571 0.484654 0.794039 Se\n0.469429 0.515346 0.205961 Se\n0.536216 0.070262 0.224061 Se\n0.463784 0.929738 0.775939 Se\n0.846293 0.166753 0.632194 Se\n0.153707 0.833247 0.367806 Se\n",
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"volume": 825.7434008695294,
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"formula_full": "Rb6 Ge2 P2 Se14",
"formula_reduced": "Rb3GePSe7",
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{
"id": "mp-769662",
"created_at": "2022-09-04T14:39:41.780602Z",
"structure_string": "Li4 Ti2 Fe4 O10\n1.0\n4.332699 0.000000 0.000000\n-2.157315 4.593571 0.000000\n-0.001944 -0.435376 9.587510\nLi Ti Fe O\n4 2 4 10\ndirect\n0.307007 0.105348 0.901210 Li\n0.692993 0.894652 0.098790 Li\n0.095107 0.694784 0.298344 Li\n0.904893 0.305216 0.701656 Li\n0.356497 0.288420 0.194120 Ti\n0.643503 0.711580 0.805880 Ti\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.208332 0.917444 0.605669 Fe\n0.791668 0.082556 0.394331 Fe\n0.500000 0.500000 0.000000 O\n0.782871 0.074864 0.898539 O\n0.217129 0.925136 0.101461 O\n0.593500 0.675583 0.291038 O\n0.922889 0.298037 0.195375 O\n0.305862 0.104701 0.378339 O\n0.000000 0.500000 0.500000 O\n0.406500 0.324417 0.708962 O\n0.694138 0.895299 0.621661 O\n0.077111 0.701963 0.804625 O\n",
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"formula_full": "Li4 Ti2 Fe4 O10",
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{
"id": "mp-1220482",
"created_at": "2022-09-04T14:39:41.796323Z",
"structure_string": "Nb4 Al4 Cr4\n1.0\n-2.473493 -4.312542 0.000000\n-4.971923 0.014395 0.000000\n0.000000 0.000000 -8.355365\nNb Al Cr\n4 4 4\ndirect\n0.336140 0.336126 0.558582 Nb\n0.668327 0.668345 0.431270 Nb\n0.668327 0.668345 0.068730 Nb\n0.336140 0.336126 0.941418 Nb\n0.995260 0.995338 0.494527 Al\n0.995260 0.995338 0.005473 Al\n0.832846 0.342558 0.750000 Al\n0.342518 0.832842 0.750000 Al\n0.833606 0.833670 0.750000 Cr\n0.170772 0.648756 0.250000 Cr\n0.648894 0.170715 0.250000 Cr\n0.171910 0.171840 0.250000 Cr\n",
"nsites": 12,
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],
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},
{
"id": "mp-9385",
"created_at": "2022-09-04T14:39:46.779509Z",
"structure_string": "Rb1 Au3 Se2\n1.0\n3.144887 -5.447104 0.000000\n3.144887 5.447104 0.000000\n0.000000 0.000000 5.630665\nRb Au Se\n1 3 2\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.500000 0.000000 Au\n0.500000 0.000000 0.000000 Au\n0.500000 0.500000 0.000000 Au\n0.333333 0.666667 0.698975 Se\n0.666667 0.333333 0.301025 Se\n",
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{
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{
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{
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"structure_string": "Li2 Mn2 P6 H16 O26\n1.0\n7.136541 0.000000 0.000000\n1.581551 7.548203 0.000000\n2.698918 0.502080 9.635877\nLi Mn P H O\n2 2 6 16 26\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.818640 0.809012 0.761965 Mn\n0.181360 0.190988 0.238035 Mn\n0.326879 0.805498 0.742809 P\n0.240656 0.804631 0.477495 P\n0.594126 0.461002 0.730905 P\n0.405874 0.538998 0.269095 P\n0.759344 0.195369 0.522505 P\n0.673121 0.194502 0.257191 P\n0.360827 0.981047 0.965962 H\n0.818451 0.818639 0.430343 H\n0.309868 0.863786 0.101800 H\n0.920999 0.740926 0.204512 H\n0.690390 0.694628 0.398238 H\n0.856408 0.661928 0.011465 H\n0.649465 0.624870 0.005311 H\n0.099241 0.658142 0.084935 H\n0.900759 0.341858 0.915065 H\n0.350535 0.375130 0.994689 H\n0.143592 0.338072 0.988535 H\n0.309610 0.305372 0.601762 H\n0.079001 0.259074 0.795488 H\n0.690132 0.136214 0.898200 H\n0.181549 0.181361 0.569657 H\n0.639173 0.018953 0.034038 H\n0.476132 0.878034 0.791302 O\n0.270692 0.984430 0.060120 O\n0.192823 0.960029 0.382420 O\n0.362483 0.860399 0.576754 O\n0.111096 0.854606 0.812739 O\n0.976300 0.746758 0.101773 O\n0.826531 0.714566 0.379886 O\n0.786755 0.623064 0.947815 O\n0.759903 0.562459 0.674143 O\n0.079893 0.710865 0.563414 O\n0.419336 0.656999 0.391638 O\n0.380780 0.590015 0.746718 O\n0.414143 0.651984 0.136977 O\n0.585857 0.348016 0.863023 O\n0.619220 0.409985 0.253282 O\n0.580664 0.343001 0.608362 O\n0.920107 0.289135 0.436586 O\n0.240097 0.437541 0.325857 O\n0.213245 0.376936 0.052185 O\n0.173469 0.285434 0.620114 O\n0.023700 0.253242 0.898227 O\n0.888904 0.145394 0.187261 O\n0.637517 0.139601 0.423246 O\n0.807177 0.039971 0.617580 O\n0.729308 0.015570 0.939880 O\n0.523868 0.121966 0.208698 O\n",
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"formula_full": "Li2 Mn2 P6 H16 O26",
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}