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{
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"results": [
{
"id": "mp-703550",
"created_at": "2022-09-04T14:43:06.378437Z",
"structure_string": "Li8 Zn8 P8 H16 O40\n1.0\n5.073057 0.000000 0.000000\n0.000000 10.154186 0.000000\n0.000000 0.000000 16.735174\nLi Zn P H O\n8 8 8 16 40\ndirect\n0.906514 0.897864 0.251956 Li\n0.093486 0.397864 0.748044 Li\n0.906514 0.397864 0.248044 Li\n0.093486 0.897864 0.751956 Li\n0.530594 0.175990 0.996706 Li\n0.469406 0.675990 0.003294 Li\n0.530594 0.675990 0.503294 Li\n0.469406 0.175990 0.496706 Li\n0.541050 0.152511 0.190907 Zn\n0.458950 0.652511 0.809093 Zn\n0.541050 0.652511 0.309093 Zn\n0.458950 0.152511 0.690907 Zn\n0.891630 0.918012 0.056699 Zn\n0.108370 0.418012 0.943301 Zn\n0.891630 0.418012 0.443301 Zn\n0.108370 0.918012 0.556699 Zn\n0.411804 0.849018 0.158267 P\n0.588196 0.349018 0.841733 P\n0.411804 0.349018 0.341733 P\n0.588196 0.849018 0.658267 P\n0.985082 0.723451 0.908346 P\n0.014918 0.223451 0.091654 P\n0.985082 0.223451 0.591654 P\n0.014918 0.723451 0.408346 P\n0.134086 0.106359 0.302836 H\n0.865914 0.606359 0.697164 H\n0.134086 0.606359 0.197164 H\n0.865914 0.106359 0.802836 H\n0.093894 0.007460 0.372232 H\n0.906106 0.507460 0.627768 H\n0.093894 0.507460 0.127768 H\n0.906106 0.007460 0.872232 H\n0.360422 0.048934 0.880559 H\n0.639578 0.548934 0.119441 H\n0.360422 0.548934 0.619441 H\n0.639578 0.048934 0.380559 H\n0.397091 0.946102 0.947292 H\n0.602909 0.446102 0.052708 H\n0.397091 0.446102 0.552708 H\n0.602909 0.946102 0.447292 H\n0.567257 0.957478 0.204576 O\n0.432743 0.457478 0.795424 O\n0.567257 0.457478 0.295424 O\n0.432743 0.957478 0.704576 O\n0.314201 0.191828 0.097022 O\n0.685799 0.691828 0.902978 O\n0.314201 0.691828 0.402978 O\n0.685799 0.191828 0.597022 O\n0.892759 0.238866 0.176776 O\n0.107241 0.738866 0.823224 O\n0.892759 0.738866 0.323224 O\n0.107241 0.238866 0.676776 O\n0.536972 0.832769 0.073356 O\n0.463028 0.332769 0.926644 O\n0.536972 0.332769 0.426644 O\n0.463028 0.832769 0.573356 O\n0.864292 0.112563 0.046243 O\n0.135708 0.612563 0.953757 O\n0.864292 0.612563 0.453757 O\n0.135708 0.112563 0.546243 O\n0.116601 0.887008 0.151290 O\n0.883399 0.387008 0.848710 O\n0.116601 0.387008 0.348710 O\n0.883399 0.887008 0.651290 O\n0.430072 0.217041 0.295516 O\n0.569928 0.717041 0.704484 O\n0.430072 0.717041 0.204484 O\n0.569928 0.217041 0.795516 O\n0.028531 0.853807 0.954796 O\n0.971469 0.353807 0.045204 O\n0.028531 0.353807 0.545204 O\n0.971469 0.853807 0.454796 O\n0.010486 0.039576 0.323322 O\n0.989514 0.539576 0.676678 O\n0.010486 0.539576 0.176678 O\n0.989514 0.039576 0.823322 O\n0.474062 0.027162 0.926101 O\n0.525938 0.527162 0.073899 O\n0.474062 0.527162 0.573899 O\n0.525938 0.027162 0.426101 O\n",
"nsites": 80,
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"elements": [
"Li",
"Zn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-Zn",
"density": 2.8559808162931146,
"density_atomic": 0.09279934234224706,
"volume": 862.0750748960843,
"volume_molar": 6.489421808389703,
"formula_full": "Li8 Zn8 P8 H16 O40",
"formula_reduced": "LiZnPH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -492.86330101,
"energy_per_atom": -6.160791262625,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.902000Z",
"spacegroup": 29
},
{
"id": "mp-541361",
"created_at": "2022-09-04T14:42:47.781885Z",
"structure_string": "K8 Ru4 N4 Cl20 O4\n1.0\n7.065750 0.000000 0.000000\n0.000000 10.611723 0.000000\n0.000000 0.000000 13.587388\nK Ru N Cl O\n8 4 4 20 4\ndirect\n0.354889 0.999806 0.146200 K\n0.854889 0.000194 0.353800 K\n0.645111 0.499806 0.853800 K\n0.145111 0.500194 0.646200 K\n0.645111 0.000194 0.853800 K\n0.145111 0.999806 0.646200 K\n0.354889 0.500194 0.146200 K\n0.854889 0.499806 0.353800 K\n0.829492 0.750000 0.107068 Ru\n0.329492 0.250000 0.392932 Ru\n0.170508 0.250000 0.892932 Ru\n0.670508 0.750000 0.607068 Ru\n0.989018 0.750000 0.009465 N\n0.489018 0.250000 0.490535 N\n0.010982 0.250000 0.990535 N\n0.510982 0.750000 0.509465 N\n0.550917 0.750000 0.005020 Cl\n0.050917 0.250000 0.494980 Cl\n0.449083 0.250000 0.994980 Cl\n0.949083 0.750000 0.505020 Cl\n0.626920 0.750000 0.247195 Cl\n0.126920 0.250000 0.252805 Cl\n0.373080 0.250000 0.752805 Cl\n0.873080 0.750000 0.747195 Cl\n0.091919 0.750000 0.220696 Cl\n0.591919 0.250000 0.279304 Cl\n0.908081 0.250000 0.779304 Cl\n0.408081 0.750000 0.720696 Cl\n0.817243 0.976040 0.113197 Cl\n0.317243 0.023960 0.386803 Cl\n0.182757 0.476040 0.886803 Cl\n0.682757 0.523960 0.613197 Cl\n0.182757 0.023960 0.886803 Cl\n0.682757 0.976040 0.613197 Cl\n0.817243 0.523960 0.113197 Cl\n0.317243 0.476040 0.386803 Cl\n0.106293 0.750000 0.949136 O\n0.606293 0.250000 0.550864 O\n0.893707 0.250000 0.050864 O\n0.393707 0.750000 0.449136 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Ru",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-K-N-O-Ru",
"density": 2.520117542878874,
"density_atomic": 0.0392626710931601,
"volume": 1018.7793872986994,
"volume_molar": 15.33808218424831,
"formula_full": "K8 Ru4 N4 Cl20 O4",
"formula_reduced": "K2RuNCl5O",
"formula_anonymous": "ABCD2E5",
"energy": -196.20833347,
"energy_per_atom": -4.90520833675,
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"updated_at": "2021-11-28T01:35:51.594000Z",
"spacegroup": 62
},
{
"id": "mp-648833",
"created_at": "2022-09-04T14:42:38.729423Z",
"structure_string": "K8 Ir4 C4 Br20 O4\n1.0\n7.448687 0.000000 0.000000\n0.000000 10.646676 0.000000\n0.000000 0.000000 15.317833\nK Ir C Br O\n8 4 4 20 4\ndirect\n0.850183 0.498804 0.348294 K\n0.350183 0.998804 0.151706 K\n0.149817 0.998804 0.651706 K\n0.649817 0.498804 0.848294 K\n0.350183 0.501196 0.151706 K\n0.649817 0.001196 0.848294 K\n0.149817 0.501196 0.651706 K\n0.850183 0.001196 0.348294 K\n0.199800 0.250000 0.875806 Ir\n0.800200 0.750000 0.124194 Ir\n0.699800 0.750000 0.624194 Ir\n0.300200 0.250000 0.375806 Ir\n0.952430 0.250000 0.049983 C\n0.452430 0.750000 0.450017 C\n0.047570 0.750000 0.950017 C\n0.547570 0.250000 0.549983 C\n0.694746 0.986885 0.623176 Br\n0.805254 0.513115 0.123176 Br\n0.571956 0.250000 0.277901 Br\n0.194746 0.013115 0.876824 Br\n0.305254 0.013115 0.376824 Br\n0.194746 0.486885 0.876824 Br\n0.967856 0.750000 0.522445 Br\n0.602167 0.750000 0.250640 Br\n0.467856 0.250000 0.977555 Br\n0.397833 0.250000 0.749360 Br\n0.694746 0.513115 0.623176 Br\n0.305254 0.486885 0.376824 Br\n0.102167 0.250000 0.249360 Br\n0.428044 0.750000 0.722099 Br\n0.805254 0.986885 0.123176 Br\n0.928044 0.250000 0.777901 Br\n0.532144 0.750000 0.022445 Br\n0.897833 0.750000 0.750640 Br\n0.071956 0.750000 0.222099 Br\n0.032144 0.250000 0.477555 Br\n0.963818 0.750000 0.013655 O\n0.463818 0.250000 0.486345 O\n0.536182 0.750000 0.513655 O\n0.036182 0.250000 0.986345 O\n",
"nsites": 40,
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"elements": [
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"C",
"Br",
"O"
],
"chemical_system": "Br-C-Ir-K-O",
"density": 3.81626379146549,
"density_atomic": 0.03292826876643286,
"volume": 1214.7617077511247,
"volume_molar": 18.288664984838142,
"formula_full": "K8 Ir4 C4 Br20 O4",
"formula_reduced": "K2IrCBr5O",
"formula_anonymous": "ABCD2E5",
"energy": -179.85236731999998,
"energy_per_atom": -4.496309182999999,
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"spacegroup": 62
},
{
"id": "mp-555706",
"created_at": "2022-09-04T14:47:23.913953Z",
"structure_string": "Li4 Al4 Si4 H8 O20\n1.0\n4.796556 0.000000 0.000000\n0.000000 9.028016 0.000000\n0.000000 0.000000 11.744496\nLi Al Si H O\n4 4 4 8 20\ndirect\n0.379768 0.587490 0.809822 Li\n0.379768 0.912510 0.309822 Li\n0.879768 0.087490 0.690178 Li\n0.879768 0.412510 0.190178 Li\n0.355719 0.043949 0.859183 Al\n0.855719 0.956051 0.140817 Al\n0.355719 0.456051 0.359183 Al\n0.855719 0.543949 0.640817 Al\n0.768257 0.880973 0.885925 Si\n0.268257 0.380973 0.614075 Si\n0.268257 0.119027 0.114075 Si\n0.768257 0.619027 0.385925 Si\n0.885187 0.853777 0.551538 H\n0.209471 0.489246 0.990187 H\n0.709471 0.989246 0.509813 H\n0.385187 0.146223 0.448462 H\n0.709471 0.510754 0.009813 H\n0.385187 0.353777 0.948462 H\n0.885187 0.646223 0.051538 H\n0.209471 0.010754 0.490187 H\n0.972750 0.634080 0.768574 O\n0.523358 0.474386 0.673868 O\n0.883679 0.963977 0.552181 O\n0.472750 0.365920 0.231426 O\n0.712319 0.774363 0.307911 O\n0.472750 0.134080 0.731426 O\n0.212319 0.274363 0.192089 O\n0.350392 0.161223 0.981057 O\n0.383679 0.036023 0.447819 O\n0.350392 0.338777 0.481057 O\n0.850392 0.661223 0.518943 O\n0.850392 0.838777 0.018943 O\n0.883679 0.536023 0.052181 O\n0.972750 0.865920 0.268574 O\n0.712319 0.725637 0.807911 O\n0.212319 0.225637 0.692089 O\n0.023358 0.974386 0.826132 O\n0.023358 0.525614 0.326132 O\n0.523358 0.025614 0.173868 O\n0.383679 0.463977 0.947819 O\n",
"nsites": 40,
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"elements": [
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"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-Li-O-Si",
"density": 1.8809551566141633,
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"volume": 508.57642384926976,
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"formula_full": "Li4 Al4 Si4 H8 O20",
"formula_reduced": "LiAlSiH2O5",
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"spacegroup": 33
},
{
"id": "mp-1211865",
"created_at": "2022-09-04T14:47:23.060719Z",
"structure_string": "K4 Mo2 H2 O2 F10\n1.0\n4.501015 4.498472 0.000000\n-4.501015 4.498472 0.000000\n0.000000 0.993042 9.139418\nK Mo H O F\n4 2 2 2 10\ndirect\n0.532556 0.043654 0.709301 K\n0.956346 0.467444 0.290699 K\n0.995463 0.004537 0.000000 K\n0.482085 0.517915 0.000000 K\n0.457453 0.983002 0.238611 Mo\n0.016998 0.542547 0.761389 Mo\n0.563084 0.436916 0.500000 H\n0.995133 0.004867 0.500000 H\n0.440161 0.996688 0.426554 O\n0.003312 0.559839 0.573446 O\n0.481160 0.971939 0.013208 F\n0.028061 0.518840 0.986792 F\n0.233327 0.766576 0.224374 F\n0.233424 0.766673 0.775626 F\n0.675178 0.756655 0.225079 F\n0.243345 0.324822 0.774921 F\n0.685225 0.203455 0.190527 F\n0.796545 0.314775 0.809473 F\n0.244385 0.206938 0.191531 F\n0.793062 0.755615 0.808469 F\n",
"nsites": 20,
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"elements": [
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"H",
"O",
"F"
],
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"density": 2.567600844386807,
"density_atomic": 0.054038834971637396,
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"formula_full": "K4 Mo2 H2 O2 F10",
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"updated_at": "2021-11-28T01:38:08.150000Z",
"spacegroup": 5
},
{
"id": "mp-780423",
"created_at": "2022-09-04T14:39:49.972235Z",
"structure_string": "Li4 Fe4 P4 H8 O20\n1.0\n5.109765 0.000000 0.000000\n0.000000 8.228037 0.000000\n0.000000 0.000000 11.044214\nLi Fe P H O\n4 4 4 8 20\ndirect\n0.195709 0.122724 0.115822 Li\n0.695709 0.622724 0.384178 Li\n0.195709 0.377276 0.615822 Li\n0.695709 0.877276 0.884178 Li\n0.699194 0.312879 0.196549 Fe\n0.199194 0.812879 0.303451 Fe\n0.699194 0.187121 0.696549 Fe\n0.199194 0.687121 0.803451 Fe\n0.689236 0.912828 0.167388 P\n0.189236 0.412828 0.332612 P\n0.689236 0.587172 0.667388 P\n0.189236 0.087172 0.832612 P\n0.375738 0.569296 0.007312 H\n0.143081 0.686404 0.038198 H\n0.643081 0.186404 0.461802 H\n0.875738 0.069296 0.492688 H\n0.375738 0.930704 0.507312 H\n0.143081 0.813596 0.538198 H\n0.643081 0.313596 0.961802 H\n0.875738 0.430704 0.992688 H\n0.693570 0.404379 0.014590 O\n0.626032 0.824569 0.049935 O\n0.560535 0.085611 0.170298 O\n0.992951 0.935970 0.183993 O\n0.090224 0.316334 0.218539 O\n0.590224 0.816334 0.281461 O\n0.492951 0.435970 0.316007 O\n0.060535 0.585611 0.329702 O\n0.126032 0.324569 0.450065 O\n0.193570 0.904379 0.485410 O\n0.693570 0.095621 0.514590 O\n0.626032 0.675431 0.549935 O\n0.560535 0.414389 0.670298 O\n0.992951 0.564030 0.683993 O\n0.090224 0.183666 0.718539 O\n0.590224 0.683666 0.781461 O\n0.492951 0.064030 0.816007 O\n0.060535 0.914389 0.829702 O\n0.126032 0.175431 0.950065 O\n0.193570 0.595621 0.985410 O\n",
"nsites": 40,
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"elements": [
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"Fe",
"P",
"H",
"O"
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"formula_full": "Li4 Fe4 P4 H8 O20",
"formula_reduced": "LiFePH2O5",
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"energy": -271.32933782,
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"updated_at": "2021-11-28T01:34:38.611000Z",
"spacegroup": 33
},
{
"id": "mp-754995",
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{
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{
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{
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"structure_string": "Li4 Cr4 P4 H8 O20\n1.0\n5.045815 0.000000 0.000000\n0.000000 8.296715 0.000000\n0.000000 0.000000 10.545803\nLi Cr P H O\n4 4 4 8 20\ndirect\n0.714094 0.307901 0.193021 Li\n0.214094 0.807901 0.306979 Li\n0.714094 0.192099 0.693021 Li\n0.214094 0.692099 0.806979 Li\n0.264831 0.105968 0.102342 Cr\n0.764831 0.605968 0.397658 Cr\n0.264831 0.394032 0.602342 Cr\n0.764831 0.894032 0.897658 Cr\n0.693292 0.914793 0.188509 P\n0.193292 0.414793 0.311491 P\n0.693292 0.585207 0.688509 P\n0.193292 0.085207 0.811491 P\n0.333166 0.532221 0.995934 H\n0.166657 0.673949 0.049781 H\n0.666657 0.173949 0.450219 H\n0.833166 0.032221 0.504066 H\n0.333166 0.967779 0.495934 H\n0.166657 0.826051 0.549781 H\n0.666657 0.326051 0.950219 H\n0.833166 0.467779 0.004066 H\n0.665765 0.407917 0.017971 O\n0.539909 0.873610 0.061728 O\n0.590247 0.089113 0.218719 O\n0.994872 0.908216 0.170335 O\n0.103437 0.300566 0.203397 O\n0.603437 0.800566 0.296603 O\n0.494872 0.408216 0.329665 O\n0.090247 0.589113 0.281281 O\n0.039909 0.373610 0.438272 O\n0.165765 0.907917 0.482029 O\n0.665765 0.092083 0.517971 O\n0.539909 0.626390 0.561728 O\n0.590247 0.410887 0.718719 O\n0.994872 0.591784 0.670335 O\n0.103437 0.199434 0.703397 O\n0.603437 0.699434 0.796603 O\n0.494872 0.091784 0.829665 O\n0.090247 0.910887 0.781281 O\n0.039909 0.126390 0.938272 O\n0.165765 0.592083 0.982029 O\n",
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{
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"structure_string": "Na2 Al2 H4 C2 O10\n1.0\n-2.820565 3.391647 5.257990\n2.820565 -3.391647 5.257990\n2.820565 3.391647 -5.257990\nNa Al H C O\n2 2 4 2 10\ndirect\n0.998456 0.995861 0.502595 Na\n0.506734 0.004139 0.002595 Na\n0.009636 0.500000 0.509636 Al\n0.009636 0.000000 0.009636 Al\n0.343275 0.283515 0.559759 H\n0.276244 0.716485 0.059759 H\n0.675754 0.715520 0.460233 H\n0.744713 0.284480 0.960233 H\n0.763066 0.503524 0.759542 C\n0.256018 0.496476 0.259542 C\n0.379315 0.617367 0.261948 O\n0.644582 0.382633 0.761948 O\n0.824347 0.767861 0.960235 O\n0.192374 0.232139 0.056486 O\n0.192374 0.635888 0.460235 O\n0.824347 0.364112 0.556486 O\n0.802861 0.226436 0.076425 O\n0.849989 0.773564 0.576425 O\n0.216772 0.773633 0.943139 O\n0.169506 0.226367 0.443139 O\n",
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{
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}