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{
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"structure_string": "Na8 Al12 Si12 H4 N4 O48\n1.0\n5.375566 0.000000 0.000000\n0.000000 15.562973 0.000000\n0.000000 0.000000 17.697073\nNa Al Si H N O\n8 12 12 4 4 48\ndirect\n0.691742 0.724643 0.404710 Na\n0.191742 0.275357 0.595290 Na\n0.691742 0.775357 0.904710 Na\n0.191742 0.224643 0.095290 Na\n0.195716 0.769908 0.089768 Na\n0.695716 0.230092 0.910232 Na\n0.195716 0.730092 0.589768 Na\n0.695716 0.269908 0.410232 Na\n0.722129 0.756618 0.191335 Al\n0.222129 0.243382 0.808665 Al\n0.722129 0.743382 0.691335 Al\n0.222129 0.256618 0.308665 Al\n0.759420 0.395030 0.039635 Al\n0.259420 0.604970 0.960365 Al\n0.759420 0.104970 0.539635 Al\n0.259420 0.895030 0.460365 Al\n0.745906 0.398549 0.544458 Al\n0.245906 0.601451 0.455542 Al\n0.745906 0.101451 0.044458 Al\n0.245906 0.898549 0.955542 Al\n0.788963 0.453628 0.175059 Si\n0.288963 0.546372 0.824941 Si\n0.788963 0.046372 0.675059 Si\n0.288963 0.953628 0.324941 Si\n0.748799 0.891647 0.053448 Si\n0.248799 0.108353 0.946552 Si\n0.748799 0.608353 0.553448 Si\n0.248799 0.391647 0.446552 Si\n0.758327 0.612596 0.062492 Si\n0.258327 0.387404 0.937508 Si\n0.758327 0.887404 0.562492 Si\n0.258327 0.112596 0.437508 Si\n0.563055 0.473871 0.220147 H\n0.063055 0.526129 0.779853 H\n0.563055 0.026129 0.720147 H\n0.063055 0.973871 0.279853 H\n0.564116 0.994846 0.280622 N\n0.064116 0.005154 0.719378 N\n0.564116 0.505154 0.780622 N\n0.064116 0.494846 0.219378 N\n0.812320 0.840905 0.131988 O\n0.312320 0.159095 0.868012 O\n0.812320 0.659095 0.631988 O\n0.312320 0.340905 0.368012 O\n0.399639 0.778111 0.203501 O\n0.899639 0.221889 0.796499 O\n0.399639 0.721889 0.703501 O\n0.899639 0.278111 0.296499 O\n0.765894 0.505713 0.085315 O\n0.265894 0.494287 0.914685 O\n0.765894 0.994287 0.585315 O\n0.265894 0.005713 0.414685 O\n0.761858 0.994068 0.065055 O\n0.261858 0.005932 0.934945 O\n0.761858 0.505932 0.565055 O\n0.261858 0.494068 0.434945 O\n0.477105 0.860369 0.020037 O\n0.977105 0.139631 0.979963 O\n0.477105 0.639631 0.520037 O\n0.977105 0.360369 0.479963 O\n0.807897 0.663275 0.140303 O\n0.307897 0.336725 0.859697 O\n0.807897 0.836725 0.640303 O\n0.307897 0.163275 0.359697 O\n0.974625 0.627757 0.000058 O\n0.474625 0.372243 0.999942 O\n0.974625 0.872243 0.500058 O\n0.474625 0.127757 0.499942 O\n0.963128 0.858336 0.992431 O\n0.463128 0.141664 0.007569 O\n0.963128 0.641664 0.492431 O\n0.463128 0.358336 0.507569 O\n0.489597 0.631556 0.024631 O\n0.989597 0.368444 0.975369 O\n0.489597 0.868444 0.524631 O\n0.989597 0.131556 0.475369 O\n0.810595 0.360633 0.133123 O\n0.310595 0.639367 0.866877 O\n0.810595 0.139367 0.633123 O\n0.310595 0.860633 0.366877 O\n0.807930 0.158708 0.130363 O\n0.307930 0.841292 0.869637 O\n0.807930 0.341292 0.630363 O\n0.307930 0.658708 0.369637 O\n0.800939 0.760068 0.287232 O\n0.300939 0.239932 0.712768 O\n0.800939 0.739932 0.787232 O\n0.300939 0.260068 0.212768 O\n",
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],
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"formula_full": "Na8 Al12 Si12 H4 N4 O48",
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},
{
"id": "mp-1232383",
"created_at": "2022-09-04T14:42:53.191020Z",
"structure_string": "Hf2 Ta2 Ti2 B8 Mo2 C8\n1.0\n-5.733080 0.000000 0.000000\n2.866139 4.973222 0.000000\n-0.001762 -0.003658 -7.445026\nHf Ta Ti B Mo C\n2 2 2 8 2 8\ndirect\n0.500000 0.000000 0.000000 Hf\n0.000000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.500000 Ta\n0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.335702 0.169837 0.748331 B\n0.332752 0.664674 0.747685 B\n0.830372 0.663262 0.752282 B\n0.833808 0.169039 0.751220 B\n0.166192 0.830961 0.248780 B\n0.169628 0.336738 0.247718 B\n0.667248 0.335326 0.252315 B\n0.664298 0.830163 0.251669 B\n0.500000 0.500000 0.000000 Mo\n0.500000 0.000000 0.500000 Mo\n0.333482 0.167426 0.250926 C\n0.332359 0.666115 0.250290 C\n0.833144 0.666200 0.248531 C\n0.834727 0.168541 0.249475 C\n0.165273 0.831459 0.750525 C\n0.166856 0.333800 0.751469 C\n0.667641 0.333885 0.749710 C\n0.666518 0.832574 0.749074 C\n",
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],
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"formula_full": "Hf2 Ta2 Ti2 B8 Mo2 C8",
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},
{
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"created_at": "2022-09-04T14:42:54.483821Z",
"structure_string": "K1 Cr1 H18 N6 Cl4 O8\n1.0\n9.501307 -3.573504 0.000000\n9.501307 3.573504 0.000000\n8.157288 0.000000 6.041806\nK Cr H N Cl O\n1 1 18 6 4 8\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Cr\n0.760597 0.366421 0.042402 H\n0.239403 0.633579 0.957598 H\n0.957598 0.239403 0.633579 H\n0.633579 0.957598 0.239403 H\n0.005671 0.362730 0.841709 H\n0.841709 0.005671 0.362730 H\n0.362730 0.841709 0.005671 H\n0.994329 0.637270 0.158291 H\n0.158291 0.994329 0.637270 H\n0.637270 0.158291 0.994329 H\n0.827140 0.435161 0.797219 H\n0.366421 0.042402 0.760597 H\n0.435161 0.797219 0.827140 H\n0.172860 0.564839 0.202781 H\n0.202781 0.172860 0.564839 H\n0.564839 0.202781 0.172860 H\n0.042402 0.760597 0.366421 H\n0.797219 0.827140 0.435161 H\n0.326250 0.910191 0.889243 N\n0.089809 0.110757 0.673750 N\n0.910191 0.889243 0.326250 N\n0.889243 0.326250 0.910191 N\n0.110757 0.673750 0.089809 N\n0.673750 0.089809 0.110757 N\n0.814987 0.814987 0.814987 Cl\n0.185013 0.185013 0.185013 Cl\n0.377436 0.377436 0.377436 Cl\n0.622564 0.622564 0.622564 Cl\n0.867313 0.867313 0.867313 O\n0.980807 0.327767 0.300395 O\n0.132687 0.132687 0.132687 O\n0.327767 0.300395 0.980807 O\n0.300395 0.980807 0.327767 O\n0.019193 0.672233 0.699605 O\n0.672233 0.699605 0.019193 O\n0.699605 0.019193 0.672233 O\n",
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"formula_full": "K1 Cr1 H18 N6 Cl4 O8",
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{
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"structure_string": "Li4 Cr1 Fe3 Sn2 P6 O24\n1.0\n8.520968 0.000000 0.000000\n-4.243111 7.439214 0.000000\n-4.172023 -2.521614 7.841899\nLi Cr Fe Sn P O\n4 1 3 2 6 24\ndirect\n0.548134 0.888413 0.851799 Li\n0.457104 0.095456 0.171486 Li\n0.817074 0.718583 0.158187 Li\n0.066732 0.355172 0.168251 Li\n0.304032 0.156266 0.448564 Cr\n0.686346 0.842572 0.531881 Fe\n0.313648 0.648602 0.991391 Fe\n0.685608 0.345117 0.039172 Fe\n0.993252 0.997269 0.937319 Sn\n0.035836 0.513547 0.579868 Sn\n0.509016 0.550431 0.753713 P\n0.495469 0.452192 0.259006 P\n0.804190 0.042681 0.248412 P\n0.218103 0.763334 0.259348 P\n0.785777 0.237227 0.750795 P\n0.204446 0.965242 0.748116 P\n0.286921 0.818145 0.126390 O\n0.299413 0.449298 0.121538 O\n0.849824 0.100172 0.721239 O\n0.659235 0.860640 0.090970 O\n0.585632 0.189697 0.589641 O\n0.975027 0.443004 0.788892 O\n0.975020 0.872316 0.717244 O\n0.251388 0.806641 0.765249 O\n0.615997 0.604525 0.427889 O\n0.332686 0.543122 0.779119 O\n0.408160 0.253260 0.287207 O\n0.796077 0.985722 0.402748 O\n0.210887 0.031594 0.600138 O\n0.633031 0.757766 0.740411 O\n0.650670 0.488108 0.201590 O\n0.402474 0.403159 0.589686 O\n0.732121 0.178341 0.207168 O\n0.035662 0.148560 0.284737 O\n0.029735 0.556804 0.193756 O\n0.407855 0.796301 0.428568 O\n0.355406 0.118078 0.924153 O\n0.145932 0.890877 0.288724 O\n0.669794 0.544214 0.916172 O\n0.766288 0.210551 0.909469 O\n",
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{
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"structure_string": "La2 Mg1 Co2 Sb2 Pb2 O12\n1.0\n5.808973 0.191764 0.310685\n0.195837 5.878604 0.022777\n0.426967 -0.009448 8.809484\nLa Mg Co Sb Pb O\n2 1 2 2 2 12\ndirect\n0.547695 0.445478 0.758481 La\n0.000432 0.071415 0.274472 La\n0.210421 0.040399 0.916354 Mg\n0.969555 0.506675 0.466684 Co\n0.651885 0.011275 0.037475 Co\n0.013914 0.525119 0.003018 Sb\n0.466256 0.016580 0.491671 Sb\n0.470548 0.549954 0.241472 Pb\n0.930744 0.905254 0.680901 Pb\n0.603837 0.964649 0.272985 O\n0.164207 0.588586 0.792860 O\n0.382810 0.078341 0.716439 O\n0.894615 0.464895 0.221235 O\n0.193250 0.826164 0.457477 O\n0.716076 0.690084 0.950744 O\n0.742083 0.206487 0.519980 O\n0.303887 0.310712 0.028405 O\n0.265531 0.283484 0.427494 O\n0.883338 0.228041 0.931161 O\n0.654383 0.722583 0.553006 O\n0.160721 0.803408 0.074352 O\n",
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{
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"structure_string": "Ca2 Mg4 Mn2 Fe4 P8 O52\n1.0\n6.914031 0.000000 0.000000\n0.000000 10.313359 0.000000\n0.000000 5.026936 13.748426\nCa Mg Mn Fe P O\n2 4 2 4 8 52\ndirect\n0.025116 0.000000 0.250000 Ca\n0.974884 0.000000 0.750000 Ca\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.507140 0.500000 0.250000 Mg\n0.492860 0.500000 0.750000 Mg\n0.525425 0.000000 0.250000 Mn\n0.474575 0.000000 0.750000 Mn\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.722822 0.186637 0.301201 P\n0.722822 0.813363 0.198799 P\n0.277178 0.813363 0.698799 P\n0.277178 0.186637 0.801201 P\n0.256715 0.800166 0.423232 P\n0.256715 0.199834 0.076768 P\n0.743285 0.199834 0.576768 P\n0.743285 0.800166 0.923232 P\n0.728119 0.139253 0.207453 O\n0.728119 0.860747 0.292547 O\n0.271881 0.860747 0.792547 O\n0.271881 0.139253 0.707453 O\n0.673796 0.335162 0.278838 O\n0.673796 0.664838 0.221162 O\n0.326204 0.664838 0.721162 O\n0.326204 0.335162 0.778838 O\n0.912971 0.137254 0.356159 O\n0.912971 0.862746 0.143841 O\n0.087029 0.862746 0.643841 O\n0.087029 0.137254 0.856159 O\n0.548622 0.081603 0.351133 O\n0.548622 0.918397 0.148867 O\n0.451378 0.918397 0.648867 O\n0.451378 0.081603 0.851133 O\n0.323234 0.870729 0.312799 O\n0.323234 0.129271 0.187201 O\n0.676766 0.129271 0.687201 O\n0.676766 0.870729 0.812799 O\n0.206978 0.650340 0.444651 O\n0.206978 0.349660 0.055349 O\n0.793022 0.349660 0.555349 O\n0.793022 0.650340 0.944651 O\n0.064338 0.880184 0.425851 O\n0.064338 0.119816 0.074149 O\n0.935662 0.119816 0.574149 O\n0.935662 0.880184 0.925851 O\n0.411741 0.824594 0.491223 O\n0.411741 0.175406 0.008777 O\n0.588259 0.175406 0.508777 O\n0.588259 0.824594 0.991223 O\n0.249374 0.068750 0.480165 O\n0.249374 0.931250 0.019835 O\n0.750626 0.931250 0.519835 O\n0.750626 0.068750 0.980165 O\n0.240294 0.379486 0.297807 O\n0.240294 0.620514 0.202193 O\n0.759706 0.620514 0.702193 O\n0.759706 0.379486 0.797807 O\n0.763656 0.363211 0.003597 O\n0.763656 0.636789 0.496403 O\n0.236344 0.636789 0.996403 O\n0.236344 0.363211 0.503597 O\n0.939586 0.452521 0.872001 O\n0.939586 0.547479 0.627999 O\n0.060414 0.547479 0.127999 O\n0.060414 0.452521 0.372001 O\n0.407410 0.541131 0.103998 O\n0.407410 0.458869 0.396002 O\n0.592590 0.458869 0.896002 O\n0.592590 0.541131 0.603998 O\n",
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"elements": [
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],
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"formula_full": "Ca2 Mg4 Mn2 Fe4 P8 O52",
"formula_reduced": "CaMg2MnFe2(P2O13)2",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -433.44403351,
"band_gap": 0.3988,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:02.415000Z",
"spacegroup": 13
},
{
"id": "mp-1198378",
"created_at": "2022-09-04T14:43:17.684293Z",
"structure_string": "Na8 Li8 Fe8 P8 O32 F8\n1.0\n6.423274 0.000000 0.000000\n0.000000 11.163425 0.000000\n0.000000 0.000000 11.562395\nNa Li Fe P O F\n8 8 8 8 32 8\ndirect\n0.005373 0.222732 0.657134 Na\n0.494627 0.722732 0.842866 Na\n0.505373 0.777268 0.342866 Na\n0.994627 0.277268 0.157134 Na\n0.994627 0.777268 0.342866 Na\n0.505373 0.277268 0.157134 Na\n0.494627 0.222732 0.657134 Na\n0.005373 0.722732 0.842866 Na\n0.250000 0.269501 0.413682 Li\n0.250000 0.769501 0.086318 Li\n0.750000 0.730499 0.586318 Li\n0.750000 0.230499 0.913682 Li\n0.250000 0.444260 0.769396 Li\n0.250000 0.944260 0.730604 Li\n0.750000 0.555740 0.230604 Li\n0.750000 0.055740 0.269396 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.250000 0.041925 0.258805 P\n0.250000 0.541925 0.241195 P\n0.750000 0.958075 0.741195 P\n0.750000 0.458075 0.758805 P\n0.250000 0.246106 0.923083 P\n0.250000 0.746106 0.576917 P\n0.750000 0.753894 0.076917 P\n0.750000 0.253894 0.423083 P\n0.050512 0.180661 0.966189 O\n0.449488 0.680661 0.533811 O\n0.550512 0.819339 0.033811 O\n0.949488 0.319339 0.466189 O\n0.949488 0.819339 0.033811 O\n0.550512 0.319339 0.466189 O\n0.449488 0.180661 0.966189 O\n0.050512 0.680661 0.533811 O\n0.250000 0.263552 0.791895 O\n0.250000 0.763552 0.708105 O\n0.750000 0.736448 0.208105 O\n0.750000 0.236448 0.291895 O\n0.250000 0.180272 0.262143 O\n0.250000 0.680272 0.237857 O\n0.750000 0.819728 0.737857 O\n0.750000 0.319728 0.762143 O\n0.250000 0.373215 0.982709 O\n0.250000 0.873215 0.517291 O\n0.750000 0.626785 0.017291 O\n0.750000 0.126785 0.482709 O\n0.250000 0.493232 0.367815 O\n0.250000 0.993232 0.132185 O\n0.750000 0.506768 0.632185 O\n0.750000 0.006768 0.867815 O\n0.549315 0.006880 0.679097 O\n0.950685 0.506880 0.820903 O\n0.049315 0.993120 0.320903 O\n0.450685 0.493120 0.179097 O\n0.450685 0.993120 0.320903 O\n0.049315 0.493120 0.179097 O\n0.950685 0.006880 0.679097 O\n0.549315 0.506880 0.820903 O\n0.250000 0.130400 0.530427 F\n0.250000 0.630400 0.969573 F\n0.750000 0.869600 0.469573 F\n0.750000 0.369600 0.030427 F\n0.250000 0.437551 0.607057 F\n0.250000 0.937551 0.892943 F\n0.750000 0.562449 0.392943 F\n0.750000 0.062449 0.107057 F\n",
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"formula_full": "Na8 Li8 Fe8 P8 O32 F8",
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}
]
}