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{
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"results": [
{
"id": "mp-1209211",
"created_at": "2022-09-04T14:45:40.987147Z",
"structure_string": "Rb2 Dy2 Be2 F12\n1.0\n5.909531 0.000000 0.000000\n0.000000 6.548803 0.000000\n0.000000 2.864201 6.573354\nRb Dy Be F\n2 2 2 12\ndirect\n0.250000 0.077144 0.789021 Rb\n0.750000 0.922856 0.210979 Rb\n0.250000 0.390155 0.180023 Dy\n0.750000 0.609845 0.819977 Dy\n0.250000 0.765631 0.465411 Be\n0.750000 0.234369 0.534589 Be\n0.465675 0.761147 0.594643 F\n0.534325 0.238853 0.405357 F\n0.965675 0.238853 0.405357 F\n0.034325 0.761147 0.594643 F\n0.250000 0.566214 0.402118 F\n0.750000 0.433786 0.597882 F\n0.498948 0.674018 0.032441 F\n0.501052 0.325982 0.967559 F\n0.998948 0.325982 0.967559 F\n0.001052 0.674018 0.032441 F\n0.250000 0.992457 0.271149 F\n0.750000 0.007543 0.728851 F\n",
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"volume": 254.39112901141306,
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"spacegroup": 11
},
{
"id": "mp-772186",
"created_at": "2022-09-04T14:45:41.343751Z",
"structure_string": "Tm2 Cl6 O24\n1.0\n8.449272 -4.101679 0.000000\n8.449272 4.101679 0.000000\n6.458122 0.000000 6.819578\nTm Cl O\n2 6 24\ndirect\n0.941205 0.941205 0.941205 Tm\n0.441205 0.441205 0.441205 Tm\n0.534355 0.154886 0.810031 Cl\n0.810031 0.534355 0.154886 Cl\n0.654886 0.034355 0.310031 Cl\n0.154886 0.810031 0.534355 Cl\n0.034355 0.310031 0.654886 Cl\n0.310031 0.654886 0.034355 Cl\n0.924480 0.245262 0.870170 O\n0.870170 0.924480 0.245262 O\n0.719761 0.113306 0.798517 O\n0.001639 0.425027 0.051244 O\n0.582602 0.106635 0.658367 O\n0.925027 0.501639 0.551244 O\n0.613306 0.219761 0.298517 O\n0.245262 0.870170 0.924480 O\n0.425027 0.051244 0.001639 O\n0.745262 0.424480 0.370170 O\n0.798517 0.719761 0.113306 O\n0.658367 0.582602 0.106635 O\n0.424480 0.370170 0.745262 O\n0.501639 0.551244 0.925027 O\n0.219761 0.298517 0.613306 O\n0.298517 0.613306 0.219761 O\n0.551244 0.925027 0.501639 O\n0.370170 0.745262 0.424480 O\n0.606635 0.082602 0.158367 O\n0.106635 0.658367 0.582602 O\n0.113306 0.798517 0.719761 O\n0.051244 0.001639 0.425027 O\n0.082602 0.158367 0.606635 O\n0.158367 0.606635 0.082602 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Cl",
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],
"chemical_system": "Cl-O-Tm",
"density": 3.283170334231323,
"density_atomic": 0.06769888582328397,
"volume": 472.6813390035749,
"volume_molar": 8.89547986907752,
"formula_full": "Tm2 Cl6 O24",
"formula_reduced": "Tm(ClO4)3",
"formula_anonymous": "AB3C12",
"energy": -170.19079933,
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"band_gap": 5.7725,
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"updated_at": "2021-11-28T01:37:13.083000Z",
"spacegroup": 161
},
{
"id": "mp-753699",
"created_at": "2022-09-04T14:45:41.508801Z",
"structure_string": "Bi8 O10 F4\n1.0\n5.421179 0.000000 0.000000\n0.000000 5.825913 0.000000\n0.000000 0.468180 14.082603\nBi O F\n8 10 4\ndirect\n0.113622 0.766691 0.786368 Bi\n0.714546 0.790507 0.546406 Bi\n0.386378 0.766691 0.286368 Bi\n0.785454 0.790507 0.046406 Bi\n0.214546 0.209493 0.953594 Bi\n0.613622 0.233309 0.713632 Bi\n0.285454 0.209493 0.453594 Bi\n0.886378 0.233309 0.213632 Bi\n0.990388 0.921330 0.914674 O\n0.000000 0.000000 0.500000 O\n0.803917 0.881053 0.707568 O\n0.509612 0.921330 0.414674 O\n0.500000 0.000000 0.000000 O\n0.696083 0.881053 0.207568 O\n0.303917 0.118947 0.792432 O\n0.490388 0.078670 0.585326 O\n0.196083 0.118947 0.292432 O\n0.009612 0.078670 0.085326 O\n0.855302 0.480818 0.858706 F\n0.355302 0.519182 0.641294 F\n0.644698 0.480818 0.358706 F\n0.144698 0.519182 0.141294 F\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Bi-F-O",
"density": 7.1227594494618085,
"density_atomic": 0.049463176403744376,
"volume": 444.7753177115935,
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"formula_full": "Bi8 O10 F4",
"formula_reduced": "Bi4O5F2",
"formula_anonymous": "A2B4C5",
"energy": -129.45098536,
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"total_magnetization": 8e-07,
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"updated_at": "2021-11-28T01:37:14.617000Z",
"spacegroup": 14
},
{
"id": "mp-1247210",
"created_at": "2022-09-04T14:45:41.572341Z",
"structure_string": "Cs4 Zn4 N4\n1.0\n12.066438 0.000000 0.000000\n0.000000 3.613402 0.000000\n0.000000 0.000000 6.767217\nCs Zn N\n4 4 4\ndirect\n0.656367 0.250000 0.055261 Cs\n0.156367 0.250000 0.444739 Cs\n0.343633 0.750000 0.944739 Cs\n0.843633 0.750000 0.555261 Cs\n0.556451 0.250000 0.595708 Zn\n0.056451 0.250000 0.904292 Zn\n0.443549 0.750000 0.404292 Zn\n0.943549 0.750000 0.095708 Zn\n0.919441 0.250000 0.179152 N\n0.419441 0.250000 0.320848 N\n0.080559 0.750000 0.820848 N\n0.580559 0.750000 0.679152 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Zn",
"N"
],
"chemical_system": "Cs-N-Zn",
"density": 4.779658645489843,
"density_atomic": 0.04067015024211232,
"volume": 295.0566921578391,
"volume_molar": 14.80727443628746,
"formula_full": "Cs4 Zn4 N4",
"formula_reduced": "CsZnN",
"formula_anonymous": "ABC",
"energy": -41.47050982,
"energy_per_atom": -3.455875818333333,
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"energy_uncorrected": -40.02650982,
"band_gap": 1.0698,
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"updated_at": "2021-11-28T01:37:12.620000Z",
"spacegroup": 62
},
{
"id": "mp-1101441",
"created_at": "2022-09-04T14:45:41.298908Z",
"structure_string": "Rb8 Ti2 O8\n1.0\n6.758320 0.000000 0.000000\n2.705029 6.201348 0.000000\n1.840457 2.633356 9.587413\nRb Ti O\n8 2 8\ndirect\n0.239808 0.763207 0.030332 Rb\n0.275185 0.510056 0.438954 Rb\n0.256516 0.404405 0.839320 Rb\n0.217486 0.966358 0.619768 Rb\n0.782514 0.033642 0.380232 Rb\n0.743484 0.595595 0.160680 Rb\n0.724815 0.489944 0.561046 Rb\n0.760192 0.236793 0.969668 Rb\n0.272050 0.157959 0.247773 Ti\n0.727950 0.842041 0.752227 Ti\n0.138400 0.160451 0.102916 O\n0.052964 0.293898 0.367233 O\n0.448134 0.325328 0.190697 O\n0.564934 0.128935 0.654687 O\n0.435066 0.871065 0.345313 O\n0.551866 0.674672 0.809303 O\n0.947036 0.706102 0.632767 O\n0.861600 0.839549 0.897084 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "O-Rb-Ti",
"density": 3.7502122593826006,
"density_atomic": 0.04479671981429694,
"volume": 401.81513455936727,
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"formula_full": "Rb8 Ti2 O8",
"formula_reduced": "Rb4TiO4",
"formula_anonymous": "AB4C4",
"energy": -104.97137006999998,
"energy_per_atom": -5.831742781666666,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:16.294000Z",
"spacegroup": 2
},
{
"id": "mp-542043",
"created_at": "2022-09-04T14:45:41.356630Z",
"structure_string": "K8 H12 C4 O18\n1.0\n6.933672 6.063252 0.000000\n-6.933672 6.063252 0.000000\n0.000000 3.681880 6.207604\nK H C O\n8 12 4 18\ndirect\n0.616854 0.383146 0.250000 K\n0.383146 0.616854 0.750000 K\n0.314504 0.685496 0.250000 K\n0.685496 0.314504 0.750000 K\n0.293069 0.994993 0.459690 K\n0.005007 0.706931 0.040310 K\n0.706931 0.005007 0.540310 K\n0.994993 0.293069 0.959690 K\n0.114818 0.023150 0.154684 H\n0.976850 0.885182 0.345316 H\n0.885182 0.976850 0.845316 H\n0.023150 0.114818 0.654684 H\n0.299540 0.353689 0.130849 H\n0.646311 0.700460 0.369151 H\n0.700460 0.646311 0.869151 H\n0.353689 0.299540 0.630849 H\n0.359060 0.219808 0.049477 H\n0.780192 0.640940 0.450523 H\n0.640940 0.780192 0.950523 H\n0.219808 0.359060 0.549477 H\n0.637059 0.976343 0.150102 C\n0.023657 0.362941 0.349898 C\n0.362941 0.023657 0.849898 C\n0.976343 0.637059 0.650102 C\n0.669151 0.117728 0.148431 O\n0.882272 0.330849 0.351569 O\n0.330849 0.882272 0.851569 O\n0.117728 0.669151 0.648431 O\n0.553862 0.851174 0.332962 O\n0.148826 0.446138 0.167038 O\n0.446138 0.148826 0.667038 O\n0.851174 0.553862 0.832962 O\n0.685970 0.956741 0.969578 O\n0.043259 0.314030 0.530422 O\n0.314030 0.043259 0.030422 O\n0.956741 0.685970 0.469578 O\n0.999602 0.000398 0.250000 O\n0.000398 0.999602 0.750000 O\n0.393931 0.311025 0.085951 O\n0.688975 0.606069 0.414049 O\n0.606069 0.688975 0.914049 O\n0.311025 0.393931 0.585951 O\n",
"nsites": 42,
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],
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"density": 2.1026690718859546,
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"volume": 521.942801158915,
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"formula_full": "K8 H12 C4 O18",
"formula_reduced": "K4H6C2O9",
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{
"id": "mp-867246",
"created_at": "2022-09-04T14:45:41.370027Z",
"structure_string": "Tb2 Ga6\n1.0\n3.150327 -5.456527 0.000000\n3.150327 5.456527 0.000000\n0.000000 0.000000 4.570881\nTb Ga\n2 6\ndirect\n0.333333 0.666667 0.750000 Tb\n0.666667 0.333333 0.250000 Tb\n0.147904 0.295807 0.250000 Ga\n0.704193 0.852096 0.250000 Ga\n0.147904 0.852096 0.250000 Ga\n0.852096 0.704193 0.750000 Ga\n0.295807 0.147904 0.750000 Ga\n0.852096 0.147904 0.750000 Ga\n",
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"density": 7.779226025560961,
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"formula_full": "Tb2 Ga6",
"formula_reduced": "TbGa3",
"formula_anonymous": "AB3",
"energy": -31.7661247,
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},
{
"id": "mp-1018151",
"created_at": "2022-09-04T14:45:41.991221Z",
"structure_string": "Nb1 Pd2\n1.0\n-1.437800 1.963458 4.257894\n1.437800 -1.963458 4.257894\n1.437800 1.963458 -4.257894\nNb Pd\n1 2\ndirect\n0.000000 0.000000 0.000000 Nb\n0.665793 0.665793 0.000000 Pd\n0.334207 0.334207 0.000000 Pd\n",
"nsites": 3,
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"volume": 48.081159450593944,
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"formula_full": "Nb1 Pd2",
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"updated_at": "2021-11-28T01:37:18.094000Z",
"spacegroup": 71
},
{
"id": "mp-1147545",
"created_at": "2022-09-04T14:45:40.987515Z",
"structure_string": "Rb2 Pd2 C8 Br2\n1.0\n-3.722410 3.722410 5.389970\n3.722410 -3.722410 5.389970\n3.722410 3.722410 -5.389970\nRb Pd C Br\n2 2 8 2\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.000000 Pd\n0.190384 0.190384 0.380767 C\n0.809617 0.809616 0.619233 C\n0.190384 0.809616 0.000000 C\n0.809616 0.190384 0.000000 C\n0.690610 0.690610 0.381220 C\n0.309390 0.309390 0.618780 C\n0.690610 0.309390 0.000000 C\n0.309390 0.690610 0.000000 C\n0.743232 0.743232 0.000000 Br\n0.256768 0.256768 0.000000 Br\n",
"nsites": 14,
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],
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"density": 3.555574523437003,
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"volume": 298.740945886291,
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"formula_full": "Rb2 Pd2 C8 Br2",
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"spacegroup": 139
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{
"id": "mp-6798",
"created_at": "2022-09-04T14:45:41.184648Z",
"structure_string": "Ba2 Na1 Re1 O6\n1.0\n0.000000 4.210653 4.210653\n4.210653 0.000000 4.210653\n4.210653 4.210653 0.000000\nBa Na Re O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Re\n0.726060 0.726060 0.273940 O\n0.726060 0.273940 0.726060 O\n0.273940 0.726060 0.273940 O\n0.726060 0.273940 0.273940 O\n0.273940 0.273940 0.726060 O\n0.273940 0.726060 0.726060 O\n",
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"volume": 149.30637579544822,
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"formula_full": "Ba2 Na1 Re1 O6",
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"formula_anonymous": "ABC2D6",
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{
"id": "mp-1221784",
"created_at": "2022-09-04T14:45:41.224215Z",
"structure_string": "Na10 B18 H6 O35\n1.0\n6.752439 0.000000 0.000000\n1.404956 9.362096 0.000000\n2.983612 0.935152 11.515959\nNa B H O\n10 18 6 35\ndirect\n0.388832 0.809672 0.063542 Na\n0.605528 0.186760 0.942100 Na\n0.589228 0.822819 0.377899 Na\n0.398743 0.155084 0.613300 Na\n0.761266 0.578590 0.905754 Na\n0.243915 0.424163 0.092140 Na\n0.020149 0.941632 0.769126 Na\n0.995887 0.036012 0.230418 Na\n0.224018 0.558716 0.611488 Na\n0.781683 0.460284 0.382310 Na\n0.748528 0.576084 0.161057 B\n0.251820 0.421959 0.836673 B\n0.049183 0.729378 0.427344 B\n0.950668 0.305684 0.568013 B\n0.367621 0.627143 0.293201 B\n0.629782 0.371413 0.709316 B\n0.772635 0.760417 0.616715 B\n0.222405 0.230906 0.382771 B\n0.027935 0.660815 0.231946 B\n0.969245 0.332428 0.773807 B\n0.398194 0.844030 0.649420 B\n0.597227 0.164419 0.351704 B\n0.886725 0.800574 0.070376 B\n0.115507 0.195931 0.933711 B\n0.567743 0.872691 0.796870 B\n0.434767 0.124787 0.204778 B\n0.350894 0.671422 0.827716 B\n0.648634 0.329520 0.172887 B\n0.707409 0.932314 0.916553 H\n0.295830 0.066747 0.084580 H\n0.993631 0.990528 0.999069 H\n0.207861 0.889660 0.525275 H\n0.800914 0.162521 0.451816 H\n0.937999 0.944232 0.431244 H\n0.260510 0.622718 0.209146 O\n0.738752 0.374005 0.791625 O\n0.753411 0.701741 0.071706 O\n0.249772 0.298074 0.925037 O\n0.294897 0.720764 0.725107 O\n0.702487 0.283683 0.276911 O\n0.261852 0.929614 0.583025 O\n0.721721 0.094101 0.432577 O\n0.944645 0.545243 0.193953 O\n0.057828 0.450701 0.799909 O\n0.580140 0.611742 0.268271 O\n0.421446 0.387661 0.728020 O\n0.433221 0.943107 0.725567 O\n0.566712 0.058302 0.280764 O\n0.294867 0.544363 0.888658 O\n0.704380 0.454163 0.108376 O\n0.769429 0.804621 0.724099 O\n0.226183 0.189572 0.276429 O\n0.996872 0.796500 0.154153 O\n0.999667 0.201470 0.849959 O\n0.470362 0.746238 0.873267 O\n0.528121 0.252415 0.130317 O\n0.909664 0.907066 0.980831 O\n0.096724 0.092165 0.022098 O\n0.595188 0.777891 0.575299 O\n0.393955 0.232247 0.422742 O\n0.267562 0.655590 0.406000 O\n0.736779 0.343430 0.594514 O\n0.955806 0.696322 0.552365 O\n0.025803 0.277526 0.452703 O\n0.608165 0.973452 0.868780 O\n0.401353 0.025707 0.129927 O\n0.934358 0.680920 0.353785 O\n0.062872 0.297966 0.648225 O\n0.071192 0.885287 0.404840 O\n",
"nsites": 69,
"nelements": 4,
"elements": [
"Na",
"B",
"H",
"O"
],
"chemical_system": "B-H-Na-O",
"density": 2.2593291184499025,
"density_atomic": 0.09477967628545769,
"volume": 728.004174567822,
"volume_molar": 6.353831323355125,
"formula_full": "Na10 B18 H6 O35",
"formula_reduced": "Na10B18H6O35",
"formula_anonymous": "A6B10C18D35",
"energy": -502.81335108,
"energy_per_atom": -7.287150015652174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -478.76835108,
"band_gap": 4.6812,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.72e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.199000Z",
"spacegroup": 1
},
{
"id": "mp-1008785",
"created_at": "2022-09-04T14:45:41.256297Z",
"structure_string": "Ru1 O2\n1.0\n0.000000 2.428586 2.428586\n2.428586 0.000000 2.428586\n2.428586 2.428586 0.000000\nRu O\n1 2\ndirect\n0.000000 0.000000 0.000000 Ru\n0.750000 0.750000 0.750000 O\n0.250000 0.250000 0.250000 O\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ru",
"O"
],
"chemical_system": "O-Ru",
"density": 7.713205120800527,
"density_atomic": 0.1047202807065196,
"volume": 28.647745973939394,
"volume_molar": 5.750691957059544,
"formula_full": "Ru1 O2",
"formula_reduced": "RuO2",
"formula_anonymous": "AB2",
"energy": -22.97913403,
"energy_per_atom": -7.659711343333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.60513403,
"band_gap": 0.6072000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005869,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.996000Z",
"spacegroup": 225
}
]
}