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{
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"results": [
{
"id": "mp-1180943",
"created_at": "2022-09-04T14:39:26.185789Z",
"structure_string": "K8 Hg4 Cl16 O4\n1.0\n8.018595 0.000000 0.000000\n0.000000 8.434821 0.000000\n0.000000 0.000000 12.457727\nK Hg Cl O\n8 4 16 4\ndirect\n0.590716 0.000000 0.165548 K\n0.409284 0.000000 0.834452 K\n0.090716 0.000000 0.334452 K\n0.909284 0.000000 0.665548 K\n0.593261 0.500000 0.172618 K\n0.406739 0.500000 0.827382 K\n0.093261 0.500000 0.327382 K\n0.906739 0.500000 0.672618 K\n0.500000 0.245367 0.500000 Hg\n0.000000 0.754633 0.000000 Hg\n0.500000 0.754633 0.500000 Hg\n0.000000 0.245367 0.000000 Hg\n0.733544 0.000000 0.440009 Cl\n0.266456 0.000000 0.559991 Cl\n0.233544 0.000000 0.059991 Cl\n0.766456 0.000000 0.940009 Cl\n0.747413 0.500000 0.445303 Cl\n0.252587 0.500000 0.554697 Cl\n0.247413 0.500000 0.054697 Cl\n0.752587 0.500000 0.945303 Cl\n0.394116 0.250564 0.315177 Cl\n0.605884 0.250564 0.684823 Cl\n0.894116 0.749436 0.184823 Cl\n0.105884 0.749436 0.815177 Cl\n0.605884 0.749436 0.684823 Cl\n0.394116 0.749436 0.315177 Cl\n0.105884 0.250564 0.815177 Cl\n0.894116 0.250564 0.184823 Cl\n0.500000 0.268035 0.000000 O\n0.000000 0.731965 0.500000 O\n0.500000 0.731965 0.000000 O\n0.000000 0.268035 0.500000 O\n",
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"elements": [
"K",
"Hg",
"Cl",
"O"
],
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"density": 3.4417385143793906,
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"volume": 842.5835168714501,
"volume_molar": 15.856739189549087,
"formula_full": "K8 Hg4 Cl16 O4",
"formula_reduced": "K2HgCl4O",
"formula_anonymous": "ABC2D4",
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"updated_at": "2021-11-28T01:34:41.393000Z",
"spacegroup": 55
},
{
"id": "mp-1094375",
"created_at": "2022-09-04T14:39:26.185831Z",
"structure_string": "Y5 Mg1\n1.0\n1.795227 -9.296788 0.000000\n1.795227 9.296788 0.000000\n0.000000 0.000000 5.632970\nY Mg\n5 1\ndirect\n0.000007 0.999993 0.000000 Y\n0.330272 0.669728 0.000000 Y\n0.667680 0.332320 0.000000 Y\n0.113002 0.886998 0.500000 Y\n0.445204 0.554796 0.500000 Y\n0.777168 0.222832 0.500000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Y",
"Mg"
],
"chemical_system": "Mg-Y",
"density": 4.140460973261851,
"density_atomic": 0.031910346312223906,
"volume": 188.02679047395915,
"volume_molar": 18.872063314753486,
"formula_full": "Y5 Mg1",
"formula_reduced": "Y5Mg",
"formula_anonymous": "AB5",
"energy": -33.79984613,
"energy_per_atom": -5.633307688333333,
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"energy_uncorrected": -33.79984613,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.308000Z",
"spacegroup": 38
},
{
"id": "mp-983607",
"created_at": "2022-09-04T14:39:26.200046Z",
"structure_string": "V6 Cd2\n1.0\n2.827841 -4.897964 0.000000\n2.827841 4.897964 0.000000\n0.000000 0.000000 4.485406\nV Cd\n6 2\ndirect\n0.151000 0.302000 0.250000 V\n0.698000 0.849000 0.250000 V\n0.151000 0.849000 0.250000 V\n0.849000 0.698000 0.750000 V\n0.302000 0.151000 0.750000 V\n0.849000 0.151000 0.750000 V\n0.333333 0.666667 0.750000 Cd\n0.666667 0.333333 0.250000 Cd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"V",
"Cd"
],
"chemical_system": "Cd-V",
"density": 7.089382570787456,
"density_atomic": 0.064385438235118,
"volume": 124.25169757773784,
"volume_molar": 9.353265156026104,
"formula_full": "V6 Cd2",
"formula_reduced": "V3Cd",
"formula_anonymous": "AB3",
"energy": -53.68694816,
"energy_per_atom": -6.71086852,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -53.68694816,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:34.501000Z",
"spacegroup": 194
},
{
"id": "mp-1043147",
"created_at": "2022-09-04T14:39:26.204971Z",
"structure_string": "Sr4 Y2 Cr2 Cu4 O14\n1.0\n5.342026 0.028655 -1.241386\n-0.262145 5.420325 -1.270527\n-0.001293 -0.024319 12.271298\nSr Y Cr Cu O\n4 2 2 4 14\ndirect\n0.344328 0.332780 0.707258 Sr\n0.640007 0.666008 0.294506 Sr\n0.847139 0.871465 0.706982 Sr\n0.137441 0.127201 0.294133 Sr\n0.988294 0.999382 0.000824 Y\n0.487999 0.499435 0.000441 Y\n0.281289 0.685485 0.500786 Cr\n0.777139 0.325016 0.500601 Cr\n0.922392 0.436363 0.871202 Cu\n0.053262 0.564190 0.133261 Cu\n0.420960 0.931570 0.868048 Cu\n0.551591 0.066136 0.130221 Cu\n0.109346 0.368741 0.500888 O\n0.653125 0.634554 0.500498 O\n0.185693 0.199629 0.875233 O\n0.311331 0.801026 0.125800 O\n0.686372 0.175913 0.875440 O\n0.811198 0.825419 0.126050 O\n0.659655 0.671272 0.871743 O\n0.788639 0.326671 0.130870 O\n0.159030 0.696052 0.870726 O\n0.287998 0.300245 0.129469 O\n0.289307 0.867886 0.646834 O\n0.631650 0.131357 0.364424 O\n0.765675 0.265574 0.636047 O\n0.147194 0.723269 0.354610 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Y",
"Cr",
"Cu",
"O"
],
"chemical_system": "Cr-Cu-O-Sr-Y",
"density": 5.190860204586446,
"density_atomic": 0.07319153571435291,
"volume": 355.23233316856584,
"volume_molar": 8.227919664785848,
"formula_full": "Sr4 Y2 Cr2 Cu4 O14",
"formula_reduced": "Sr2YCrCu2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -187.64844226,
"energy_per_atom": -7.217247779230769,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.628000Z",
"spacegroup": 8
},
{
"id": "mp-20257",
"created_at": "2022-09-04T14:39:26.209829Z",
"structure_string": "As2 Pd6 Pb4\n1.0\n3.475008 -6.070481 0.000000\n3.475008 6.070481 0.000000\n0.000000 0.000000 5.901028\nAs Pd Pb\n2 6 4\ndirect\n0.706903 0.706903 0.295250 As\n0.293097 0.293097 0.795250 As\n0.664288 0.423853 0.000042 Pd\n0.335712 0.576147 0.500042 Pd\n0.946754 0.946754 0.979354 Pd\n0.053246 0.053246 0.479354 Pd\n0.423853 0.664288 0.000042 Pd\n0.576147 0.335712 0.500042 Pd\n0.015148 0.656842 0.692656 Pb\n0.984852 0.343158 0.192656 Pb\n0.343158 0.984852 0.192656 Pb\n0.656842 0.015148 0.692656 Pb\n",
"nsites": 12,
"nelements": 3,
"elements": [
"As",
"Pd",
"Pb"
],
"chemical_system": "As-Pb-Pd",
"density": 10.786147714415653,
"density_atomic": 0.048199736291410035,
"volume": 248.9640177168063,
"volume_molar": 12.494136323881179,
"formula_full": "As2 Pd6 Pb4",
"formula_reduced": "AsPd3Pb2",
"formula_anonymous": "AB2C3",
"energy": -59.2549591,
"energy_per_atom": -4.937913258333333,
"energy_above_hull": null,
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"energy_uncorrected": -59.2549591,
"band_gap": 0.0,
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"total_magnetization": 0.0007791,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.751000Z",
"spacegroup": 36
},
{
"id": "mp-699477",
"created_at": "2022-09-04T14:39:26.167902Z",
"structure_string": "Na4 H24 Ru4 N4 Cl16 O16\n1.0\n15.321118 0.000000 0.000000\n0.000000 8.324806 0.000000\n0.000000 6.534146 11.902289\nNa H Ru N Cl O\n4 24 4 4 16 16\ndirect\n0.101729 0.905225 0.884833 Na\n0.398271 0.905225 0.384833 Na\n0.898271 0.094775 0.115167 Na\n0.601729 0.094775 0.615167 Na\n0.310981 0.768191 0.719830 H\n0.189019 0.768191 0.219830 H\n0.689019 0.231809 0.280170 H\n0.810981 0.231809 0.780170 H\n0.699512 0.229153 0.902778 H\n0.800488 0.229153 0.402778 H\n0.300488 0.770847 0.097222 H\n0.199512 0.770847 0.597222 H\n0.703640 0.145324 0.895994 H\n0.796360 0.145324 0.395994 H\n0.296360 0.854676 0.104006 H\n0.203640 0.854676 0.604006 H\n0.965463 0.535836 0.793252 H\n0.534537 0.535836 0.293252 H\n0.034537 0.464164 0.206748 H\n0.465463 0.464164 0.706748 H\n0.746166 0.782609 0.784207 H\n0.753834 0.782609 0.284207 H\n0.253834 0.217391 0.215793 H\n0.246166 0.217391 0.715793 H\n0.500921 0.973751 0.983890 H\n0.999079 0.973751 0.483890 H\n0.499079 0.026249 0.016110 H\n0.000921 0.026249 0.516110 H\n0.886476 0.350829 0.701032 Ru\n0.613524 0.350829 0.201032 Ru\n0.113524 0.649171 0.298968 Ru\n0.386476 0.649171 0.798968 Ru\n0.968934 0.182487 0.697052 N\n0.531066 0.182487 0.197052 N\n0.031066 0.817513 0.302948 N\n0.468934 0.817513 0.802948 N\n0.937430 0.265694 0.892021 Cl\n0.562570 0.265694 0.392021 Cl\n0.062570 0.734306 0.107979 Cl\n0.437430 0.734306 0.607979 Cl\n0.765118 0.951861 0.717196 Cl\n0.734882 0.951861 0.217196 Cl\n0.234882 0.048139 0.282804 Cl\n0.265118 0.048139 0.782804 Cl\n0.796830 0.416732 0.550846 Cl\n0.703170 0.416732 0.050846 Cl\n0.203170 0.583268 0.449154 Cl\n0.296830 0.583268 0.949154 Cl\n0.959248 0.667532 0.687092 Cl\n0.540752 0.667532 0.187092 Cl\n0.040752 0.332468 0.312908 Cl\n0.459248 0.332468 0.812908 Cl\n0.149583 0.217953 0.915168 O\n0.350417 0.217953 0.415168 O\n0.850417 0.782047 0.084832 O\n0.649583 0.782047 0.584832 O\n0.013179 0.262776 0.608841 O\n0.486821 0.262776 0.108841 O\n0.986821 0.737224 0.391159 O\n0.513179 0.737224 0.891159 O\n0.125692 0.296664 0.968327 O\n0.374308 0.296664 0.468327 O\n0.874308 0.703336 0.031673 O\n0.625692 0.703336 0.531673 O\n0.515061 0.020854 0.272730 O\n0.984939 0.020854 0.772730 O\n0.484939 0.979146 0.727270 O\n0.015061 0.979146 0.227270 O\n",
"nsites": 68,
"nelements": 6,
"elements": [
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"H",
"Ru",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-N-Na-O-Ru",
"density": 1.531042999115876,
"density_atomic": 0.04479338082909026,
"volume": 1518.0814384039218,
"volume_molar": 13.444264863546598,
"formula_full": "Na4 H24 Ru4 N4 Cl16 O16",
"formula_reduced": "NaH6RuN(ClO)4",
"formula_anonymous": "ABCD4E4F6",
"energy": -297.84346089,
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"updated_at": "2021-11-28T01:34:24.350000Z",
"spacegroup": 14
},
{
"id": "mp-1245294",
"created_at": "2022-09-04T14:39:26.170314Z",
"structure_string": "Ti50 O50\n1.0\n10.637669 0.376976 0.772217\n0.378554 10.318217 0.201415\n0.769711 0.205628 10.827619\nTi O\n50 50\ndirect\n0.329954 0.274080 0.166138 Ti\n0.353617 0.776713 0.461584 Ti\n0.602693 0.890424 0.335946 Ti\n0.939743 0.979128 0.853663 Ti\n0.350821 0.010786 0.311840 Ti\n0.519643 0.307108 0.926780 Ti\n0.363183 0.759840 0.184367 Ti\n0.101763 0.063182 0.398901 Ti\n0.041074 0.853627 0.055725 Ti\n0.168286 0.063214 0.134205 Ti\n0.067955 0.296979 0.683696 Ti\n0.321359 0.810957 0.935368 Ti\n0.124597 0.823486 0.313275 Ti\n0.555804 0.807148 0.612833 Ti\n0.415570 0.435582 0.460308 Ti\n0.075778 0.473337 0.865976 Ti\n0.867421 0.725187 0.228415 Ti\n0.604000 0.839587 0.864903 Ti\n0.347789 0.664814 0.707871 Ti\n0.261438 0.204663 0.925173 Ti\n0.153600 0.320020 0.424882 Ti\n0.483583 0.471715 0.186202 Ti\n0.846220 0.494747 0.741642 Ti\n0.095271 0.551953 0.591988 Ti\n0.105949 0.770090 0.795743 Ti\n0.854804 0.714716 0.970949 Ti\n0.853642 0.767666 0.727479 Ti\n0.027408 0.479278 0.121735 Ti\n0.687219 0.019526 0.565239 Ti\n0.486397 0.087996 0.472808 Ti\n0.459362 0.017562 0.041781 Ti\n0.619450 0.158516 0.220245 Ti\n0.596991 0.648506 0.047499 Ti\n0.924337 0.038143 0.583624 Ti\n0.279021 0.528015 0.025687 Ti\n0.170012 0.008651 0.654372 Ti\n0.924593 0.505446 0.416405 Ti\n0.731967 0.476325 0.242159 Ti\n0.854547 0.777256 0.474713 Ti\n0.186471 0.540089 0.282117 Ti\n0.604582 0.315879 0.624697 Ti\n0.771131 0.970671 0.066718 Ti\n0.622941 0.570075 0.495299 Ti\n0.933548 0.218159 0.033284 Ti\n0.389313 0.014991 0.786979 Ti\n0.858849 0.986453 0.312565 Ti\n0.820689 0.227878 0.784953 Ti\n0.581686 0.532974 0.803424 Ti\n0.307970 0.239680 0.661733 Ti\n0.910538 0.249834 0.295621 Ti\n0.275370 0.679598 0.342466 O\n0.978360 0.204177 0.456849 O\n0.549629 0.511181 0.344410 O\n0.631290 0.341677 0.189301 O\n0.179950 0.181252 0.552734 O\n0.466387 0.271150 0.529897 O\n0.219045 0.169291 0.288196 O\n0.980015 0.917591 0.433359 O\n0.318603 0.398067 0.321854 O\n0.813048 0.122744 0.942547 O\n0.484153 0.812029 0.031825 O\n0.779389 0.885111 0.879209 O\n0.049161 0.396017 0.296794 O\n0.423034 0.575059 0.561825 O\n0.791035 0.384190 0.393442 O\n0.285018 0.006152 0.967887 O\n0.915937 0.619828 0.586409 O\n0.749967 0.177419 0.638324 O\n0.577119 0.956280 0.720420 O\n0.597878 0.977724 0.154406 O\n0.005002 0.890558 0.683259 O\n0.359559 0.045655 0.611110 O\n0.193435 0.326542 0.803169 O\n0.237879 0.637409 0.879291 O\n0.478313 0.374548 0.754050 O\n0.774423 0.637010 0.384990 O\n0.996172 0.125329 0.729029 O\n0.996632 0.664491 0.078782 O\n0.336794 0.349025 0.988624 O\n0.459280 0.141632 0.885111 O\n0.544181 0.747505 0.443344 O\n0.972883 0.630352 0.815290 O\n0.028870 0.043249 0.014884 O\n0.224231 0.407553 0.569840 O\n0.723571 0.646743 0.857804 O\n0.689352 0.359498 0.849980 O\n0.669983 0.072146 0.382884 O\n0.267293 0.864099 0.762500 O\n0.201053 0.814083 0.121713 O\n0.198017 0.692638 0.616711 O\n0.512152 0.499755 0.992940 O\n0.696503 0.480420 0.637196 O\n0.940685 0.349499 0.856274 O\n0.500895 0.196800 0.095442 O\n0.820830 0.126910 0.184193 O\n0.484932 0.722006 0.796194 O\n0.016474 0.667521 0.338019 O\n0.751100 0.631236 0.124223 O\n0.227626 0.923127 0.446739 O\n0.878136 0.368436 0.138976 O\n",
"nsites": 100,
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"elements": [
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],
"chemical_system": "O-Ti",
"density": 4.4920109044322345,
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"volume": 1180.4585351569476,
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"formula_full": "Ti50 O50",
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},
{
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}