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{
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"results": [
{
"id": "mp-1233397",
"created_at": "2022-09-04T14:46:23.294089Z",
"structure_string": "K2 Mg1 Fe4 P6 O16 F12\n1.0\n7.239763 0.082106 -2.469599\n-0.570588 7.581797 -1.445213\n0.245299 0.128057 10.813512\nK Mg Fe P O F\n2 1 4 6 16 12\ndirect\n0.788829 0.111100 0.771874 K\n0.211171 0.888900 0.228126 K\n0.500000 0.000000 0.000000 Mg\n0.660045 0.332766 0.338224 Fe\n0.339955 0.667234 0.661776 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.662191 0.734209 0.518745 P\n0.337809 0.265791 0.481255 P\n0.289772 0.093468 0.809196 P\n0.710228 0.906532 0.190804 P\n0.069813 0.591986 0.842042 P\n0.930187 0.408014 0.157958 P\n0.715497 0.559217 0.456553 O\n0.284503 0.440783 0.543447 O\n0.812292 0.879867 0.565404 O\n0.187708 0.120133 0.434596 O\n0.607820 0.078373 0.204371 O\n0.392180 0.921627 0.795629 O\n0.443942 0.222568 0.906043 O\n0.556058 0.777432 0.093957 O\n0.861126 0.855891 0.298291 O\n0.138874 0.144109 0.701709 O\n0.882117 0.357365 0.270782 O\n0.117883 0.642635 0.729218 O\n0.790470 0.457772 0.042171 O\n0.209530 0.542228 0.957829 O\n0.430301 0.273666 0.375578 O\n0.569699 0.726334 0.624422 O\n0.811525 0.205366 0.464473 F\n0.188475 0.794634 0.535527 F\n0.514198 0.419160 0.176365 F\n0.485802 0.580840 0.823635 F\n0.807028 0.954907 0.078731 F\n0.192972 0.045093 0.921269 F\n0.907319 0.447058 0.785042 F\n0.092681 0.552942 0.214958 F\n0.493755 0.204567 0.601317 F\n0.506245 0.795433 0.398683 F\n0.039906 0.254672 0.103450 F\n0.960094 0.745328 0.896550 F\n",
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"P",
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"volume_molar": 8.815076306574063,
"formula_full": "K2 Mg1 Fe4 P6 O16 F12",
"formula_reduced": "K2MgFe4P6(O4F3)4",
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"energy": -280.72989726000003,
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"updated_at": "2021-11-28T01:37:32.270000Z",
"spacegroup": 2
},
{
"id": "mp-1216627",
"created_at": "2022-09-04T14:46:23.300418Z",
"structure_string": "U1 Ta1 C2\n1.0\n5.698067 -1.630096 0.000000\n5.698067 1.630096 0.000000\n5.231731 0.000000 2.784630\nU Ta C\n1 1 2\ndirect\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 Ta\n0.741733 0.741733 0.741733 C\n0.258267 0.258267 0.258267 C\n",
"nsites": 4,
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"elements": [
"U",
"Ta",
"C"
],
"chemical_system": "C-Ta-U",
"density": 14.220433071111142,
"density_atomic": 0.07732532690662673,
"volume": 51.729493556880165,
"volume_molar": 7.788057291076137,
"formula_full": "U1 Ta1 C2",
"formula_reduced": "UTaC2",
"formula_anonymous": "ABC2",
"energy": -43.53995061,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:33.739000Z",
"spacegroup": 166
},
{
"id": "mp-555354",
"created_at": "2022-09-04T14:46:23.287925Z",
"structure_string": "K2 Mn2 Se4 O16\n1.0\n-3.037439 4.703167 0.214666\n-0.022833 0.005925 8.149684\n6.814019 4.731023 0.991364\nK Mn Se O\n2 2 4 16\ndirect\n0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.005948 0.203309 0.623901 Se\n0.505948 0.203309 0.123901 Se\n0.994052 0.796691 0.376099 Se\n0.494052 0.796691 0.876099 Se\n0.266217 0.186493 0.511449 O\n0.766217 0.186493 0.011449 O\n0.733783 0.813507 0.488551 O\n0.233783 0.813507 0.988551 O\n0.998336 0.964046 0.235397 O\n0.498336 0.964046 0.735397 O\n0.001664 0.035954 0.764603 O\n0.501664 0.035954 0.264603 O\n0.003901 0.385199 0.689927 O\n0.503901 0.385199 0.189927 O\n0.996099 0.614801 0.310073 O\n0.496099 0.614801 0.810073 O\n0.779411 0.188489 0.503418 O\n0.279411 0.188489 0.003418 O\n0.220589 0.811511 0.496582 O\n0.720589 0.811511 0.996582 O\n",
"nsites": 24,
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"elements": [
"K",
"Mn",
"Se",
"O"
],
"chemical_system": "K-Mn-O-Se",
"density": 3.335170993016083,
"density_atomic": 0.06343399135977529,
"volume": 378.3460489484327,
"volume_molar": 9.493554844822134,
"formula_full": "K2 Mn2 Se4 O16",
"formula_reduced": "KMn(SeO4)2",
"formula_anonymous": "ABC2D8",
"energy": -150.04607406,
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"updated_at": "2021-11-28T01:37:32.664000Z",
"spacegroup": 2
},
{
"id": "mp-1094814",
"created_at": "2022-09-04T14:46:23.304321Z",
"structure_string": "Ce1 Mg3\n1.0\n-1.590475 3.000099 5.742790\n1.590475 -3.000099 5.742790\n1.590475 3.000099 -5.742790\nCe Mg\n1 3\ndirect\n0.336785 0.000000 0.336785 Ce\n0.833062 0.500000 0.333062 Mg\n0.242612 0.244203 0.998409 Mg\n0.754206 0.755797 0.998409 Mg\n",
"nsites": 4,
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"elements": [
"Ce",
"Mg"
],
"chemical_system": "Ce-Mg",
"density": 3.2273535454932842,
"density_atomic": 0.036493425538934976,
"volume": 109.60878407351441,
"volume_molar": 16.50198815557875,
"formula_full": "Ce1 Mg3",
"formula_reduced": "CeMg3",
"formula_anonymous": "AB3",
"energy": -10.31418994,
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"updated_at": "2021-11-28T01:37:28.965000Z",
"spacegroup": 44
},
{
"id": "mp-1215702",
"created_at": "2022-09-04T14:46:23.309142Z",
"structure_string": "Zn6 Cu6 Te4 O24\n1.0\n-4.861880 4.861880 4.861880\n4.861880 -4.861880 4.861880\n4.861880 4.861880 -4.861880\nZn Cu Te O\n6 6 4 24\ndirect\n0.250000 0.535637 0.285637 Zn\n0.750000 0.964363 0.214363 Zn\n0.964363 0.214363 0.750000 Zn\n0.535637 0.285637 0.250000 Zn\n0.285637 0.250000 0.535637 Zn\n0.214363 0.750000 0.964363 Zn\n0.750000 0.468786 0.718786 Cu\n0.250000 0.031214 0.781214 Cu\n0.031214 0.781214 0.250000 Cu\n0.468786 0.718786 0.750000 Cu\n0.718786 0.750000 0.468786 Cu\n0.781214 0.250000 0.031214 Cu\n0.507349 0.500000 0.000000 Te\n0.992651 0.992651 0.992651 Te\n0.000000 0.507349 0.500000 Te\n0.500000 0.000000 0.507349 Te\n0.438139 0.697730 0.976055 O\n0.061861 0.037916 0.259591 O\n0.221675 0.462084 0.523945 O\n0.278325 0.802270 0.240409 O\n0.802270 0.240409 0.278325 O\n0.462084 0.523945 0.221675 O\n0.037916 0.259591 0.061861 O\n0.697730 0.976055 0.438139 O\n0.259591 0.061861 0.037916 O\n0.976055 0.438139 0.697730 O\n0.240409 0.278325 0.802270 O\n0.523945 0.221675 0.462084 O\n0.570197 0.300452 0.021721 O\n0.929803 0.951524 0.730254 O\n0.778730 0.548476 0.478279 O\n0.721270 0.199548 0.769746 O\n0.199548 0.769746 0.721270 O\n0.548476 0.478279 0.778730 O\n0.951524 0.730254 0.929803 O\n0.300452 0.021721 0.570197 O\n0.730254 0.929803 0.951524 O\n0.021721 0.570197 0.300452 O\n0.769746 0.721270 0.199548 O\n0.478279 0.778730 0.548476 O\n",
"nsites": 40,
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"elements": [
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"Cu",
"Te",
"O"
],
"chemical_system": "Cu-O-Te-Zn",
"density": 6.025631151686999,
"density_atomic": 0.08701363137144714,
"volume": 459.69808832878675,
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"formula_full": "Zn6 Cu6 Te4 O24",
"formula_reduced": "Zn3Cu3(TeO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -218.70952813,
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"updated_at": "2021-11-28T01:37:35.960000Z",
"spacegroup": 199
},
{
"id": "mp-709019",
"created_at": "2022-09-04T14:46:23.322059Z",
"structure_string": "Ca4 Cu2 H12 C12 O24\n1.0\n4.462352 11.281290 0.000000\n-4.462352 11.281290 0.000000\n0.000000 1.200800 6.456293\nCa Cu H C O\n4 2 12 12 24\ndirect\n0.471534 0.209523 0.936559 Ca\n0.790477 0.528466 0.563441 Ca\n0.528466 0.790477 0.063441 Ca\n0.209523 0.471534 0.436559 Ca\n0.904914 0.095086 0.750000 Cu\n0.095086 0.904914 0.250000 Cu\n0.918972 0.844677 0.870820 H\n0.155323 0.081028 0.629180 H\n0.081028 0.155323 0.129180 H\n0.844677 0.918972 0.370820 H\n0.319570 0.641295 0.936874 H\n0.358705 0.680430 0.563126 H\n0.680430 0.358705 0.063126 H\n0.641295 0.319570 0.436874 H\n0.316570 0.111749 0.495444 H\n0.888251 0.683430 0.004556 H\n0.683430 0.888251 0.504556 H\n0.111749 0.316570 0.995444 H\n0.995391 0.802566 0.723332 C\n0.197434 0.004609 0.776668 C\n0.004609 0.197434 0.276668 C\n0.802566 0.995391 0.223332 C\n0.291984 0.593104 0.069650 C\n0.406896 0.708016 0.430350 C\n0.708016 0.406896 0.930350 C\n0.593104 0.291984 0.569650 C\n0.346601 0.124625 0.330056 C\n0.875375 0.653399 0.169944 C\n0.653399 0.875375 0.669944 C\n0.124625 0.346601 0.830056 C\n0.017495 0.888526 0.632758 O\n0.111474 0.982505 0.867242 O\n0.982505 0.111474 0.367242 O\n0.888526 0.017495 0.132758 O\n0.052199 0.677770 0.656013 O\n0.322230 0.947801 0.843987 O\n0.947801 0.322230 0.343987 O\n0.677770 0.052199 0.156013 O\n0.684507 0.194037 0.718141 O\n0.805963 0.315493 0.781859 O\n0.315493 0.805963 0.281859 O\n0.194037 0.684507 0.218141 O\n0.356129 0.452034 0.073286 O\n0.547966 0.643871 0.426714 O\n0.643871 0.547966 0.926714 O\n0.452034 0.356129 0.573286 O\n0.603332 0.976606 0.790688 O\n0.023394 0.396668 0.709312 O\n0.396668 0.023394 0.209312 O\n0.976606 0.603332 0.290688 O\n0.328697 0.242717 0.273185 O\n0.757283 0.671303 0.226815 O\n0.671303 0.757283 0.726815 O\n0.242717 0.328697 0.773185 O\n",
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],
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"density": 2.11417402340244,
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"volume": 650.0336151445395,
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"formula_full": "Ca4 Cu2 H12 C12 O24",
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"energy": -370.58007465,
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"updated_at": "2021-11-28T01:37:29.548000Z",
"spacegroup": 15
},
{
"id": "mp-1201741",
"created_at": "2022-09-04T14:46:23.326811Z",
"structure_string": "Dy4 Re12 O64\n1.0\n8.615844 0.000000 0.000000\n0.000000 11.441009 0.000000\n0.000000 0.000000 14.678411\nDy Re O\n4 12 64\ndirect\n0.768362 0.243442 0.672318 Dy\n0.231638 0.743442 0.327682 Dy\n0.268362 0.743442 0.827682 Dy\n0.731638 0.243442 0.172318 Dy\n0.097392 0.998895 0.670511 Re\n0.902608 0.498895 0.329489 Re\n0.597392 0.498895 0.829489 Re\n0.402608 0.998895 0.170511 Re\n0.100811 0.411616 0.817076 Re\n0.899189 0.911616 0.182924 Re\n0.600811 0.911616 0.682924 Re\n0.399189 0.411616 0.317076 Re\n0.812136 0.101986 0.917695 Re\n0.187864 0.601986 0.082305 Re\n0.312136 0.601986 0.582305 Re\n0.687864 0.101986 0.417695 Re\n0.027562 0.929178 0.574313 O\n0.972438 0.429178 0.425687 O\n0.527562 0.429178 0.925687 O\n0.472438 0.929178 0.074313 O\n0.962916 0.109962 0.702599 O\n0.037084 0.609962 0.297401 O\n0.462916 0.609962 0.797401 O\n0.537084 0.109962 0.202599 O\n0.771539 0.565469 0.855913 O\n0.228461 0.065469 0.144087 O\n0.271539 0.065469 0.644087 O\n0.728461 0.565469 0.355913 O\n0.128096 0.896587 0.760356 O\n0.871904 0.396587 0.239644 O\n0.628096 0.396587 0.739644 O\n0.371904 0.896587 0.260356 O\n0.033532 0.381069 0.925476 O\n0.966468 0.881069 0.074524 O\n0.533532 0.881069 0.574524 O\n0.466468 0.381069 0.425476 O\n0.771900 0.833685 0.698800 O\n0.228100 0.333685 0.301200 O\n0.271900 0.333685 0.801200 O\n0.728100 0.833685 0.198800 O\n0.957512 0.367264 0.736673 O\n0.042488 0.867263 0.263327 O\n0.457512 0.867263 0.763327 O\n0.542488 0.367264 0.236673 O\n0.141138 0.563764 0.809742 O\n0.858862 0.063764 0.190258 O\n0.641138 0.063764 0.690258 O\n0.358862 0.563764 0.309742 O\n0.746049 0.156227 0.526820 O\n0.253951 0.656227 0.473180 O\n0.246049 0.656227 0.973180 O\n0.753951 0.156227 0.026820 O\n0.257047 0.702859 0.667888 O\n0.742953 0.202859 0.332112 O\n0.757047 0.202859 0.832112 O\n0.242953 0.702859 0.167888 O\n0.219778 0.470671 0.606586 O\n0.780222 0.970671 0.393414 O\n0.719778 0.970671 0.893414 O\n0.280222 0.470671 0.106586 O\n0.011141 0.080622 0.913872 O\n0.988859 0.580622 0.086128 O\n0.511141 0.580622 0.586128 O\n0.488859 0.080622 0.413872 O\n0.758236 0.415748 0.577801 O\n0.241764 0.915748 0.422199 O\n0.258236 0.915748 0.922199 O\n0.741764 0.415748 0.077801 O\n0.910637 0.656546 0.587328 O\n0.089363 0.156546 0.412672 O\n0.410637 0.156546 0.912672 O\n0.589363 0.656546 0.087328 O\n0.001846 0.761819 0.879430 O\n0.998154 0.261819 0.120570 O\n0.501846 0.261819 0.620570 O\n0.498154 0.761819 0.379430 O\n0.013318 0.270593 0.576865 O\n0.986682 0.770593 0.423135 O\n0.513318 0.770593 0.923135 O\n0.486682 0.270593 0.076865 O\n",
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"spacegroup": 33
},
{
"id": "mp-1094349",
"created_at": "2022-09-04T14:46:23.331601Z",
"structure_string": "Mg3 Ti3\n1.0\n2.613938 4.570171 0.000000\n-2.613938 4.570171 0.000000\n0.000000 3.366183 4.859436\nMg Ti\n3 3\ndirect\n0.335299 0.664701 0.000000 Mg\n0.162475 0.164285 0.503626 Mg\n0.835715 0.837525 0.496374 Mg\n0.658595 0.994494 0.007066 Ti\n0.005506 0.341405 0.992934 Ti\n0.502409 0.497591 0.500000 Ti\n",
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