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{
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{
"id": "mp-768164",
"created_at": "2022-09-04T14:43:52.464355Z",
"structure_string": "Li2 Ge2 P2 C2 O14\n1.0\n6.232561 0.000000 0.000000\n0.000000 5.065508 0.000000\n0.000000 0.683766 8.595755\nLi Ge P C O\n2 2 2 2 14\ndirect\n0.474901 0.771860 0.816669 Li\n0.974901 0.228140 0.183331 Li\n0.248515 0.211202 0.662667 Ge\n0.748515 0.788798 0.337333 Ge\n0.754219 0.265251 0.568933 P\n0.254219 0.734749 0.431067 P\n0.253290 0.274738 0.934310 C\n0.753290 0.725262 0.065690 C\n0.730764 0.686145 0.927842 O\n0.255191 0.038993 0.873833 O\n0.271001 0.467701 0.817245 O\n0.948469 0.196077 0.673525 O\n0.558634 0.179595 0.669695 O\n0.259800 0.873494 0.584887 O\n0.747366 0.570676 0.522824 O\n0.247366 0.429324 0.477176 O\n0.759800 0.126506 0.415113 O\n0.058634 0.820405 0.330305 O\n0.448469 0.803923 0.326475 O\n0.771001 0.532299 0.182755 O\n0.755191 0.961007 0.126167 O\n0.230764 0.313855 0.072158 O\n",
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"elements": [
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"formula_full": "Li2 Ge2 P2 C2 O14",
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{
"id": "mp-769469",
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"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n8.177714 0.000000 0.000000\n-1.419264 8.079821 0.000000\n-2.938001 -3.894695 9.015813\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.257417 0.261211 0.767074 Na\n0.507242 0.010238 0.767346 Na\n0.732794 0.754622 0.238973 Na\n0.223993 0.248213 0.236900 Na\n0.812069 0.062585 0.657219 Mn\n0.311937 0.562324 0.657127 Mn\n0.696833 0.434954 0.347261 Mn\n0.191537 0.927831 0.336910 Mn\n0.051754 0.800861 0.569645 P\n0.543989 0.292837 0.563819 P\n0.455378 0.699874 0.432494 P\n0.955179 0.200285 0.432710 P\n0.964923 0.229644 0.922968 C\n0.469820 0.722860 0.923137 C\n0.532358 0.280628 0.083166 C\n0.026840 0.773397 0.070916 C\n0.940744 0.696570 0.937888 O\n0.442582 0.202156 0.947949 O\n0.327696 0.580809 0.860134 O\n0.822116 0.088292 0.860512 O\n0.005557 0.271108 0.818785 O\n0.512583 0.763400 0.819432 O\n0.171760 0.728314 0.669190 O\n0.981448 0.926631 0.675355 O\n0.650840 0.210015 0.663285 O\n0.463189 0.405608 0.669251 O\n0.599042 0.851128 0.573456 O\n0.665242 0.414388 0.519934 O\n0.173612 0.922603 0.523271 O\n0.103405 0.346965 0.573437 O\n0.901084 0.654598 0.430377 O\n0.338642 0.572864 0.477237 O\n0.836099 0.075404 0.477459 O\n0.395229 0.148235 0.422483 O\n0.338704 0.770740 0.329768 O\n0.538890 0.586798 0.330491 O\n0.843021 0.278769 0.333932 O\n0.030906 0.081720 0.326742 O\n0.491755 0.236274 0.185342 O\n0.986806 0.729417 0.175097 O\n0.677424 0.417073 0.143136 O\n0.172922 0.913103 0.135031 O\n0.050947 0.310025 0.056456 O\n0.551593 0.806726 0.056908 O\n",
"nsites": 44,
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"elements": [
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],
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"density": 2.5968991511774258,
"density_atomic": 0.07386081981961999,
"volume": 595.7150233026804,
"volume_molar": 8.153363007216868,
"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
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"energy": -334.2064436,
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"updated_at": "2021-11-28T01:37:21.453000Z",
"spacegroup": 1
},
{
"id": "mp-772843",
"created_at": "2022-09-04T14:41:12.282578Z",
"structure_string": "K2 Si2 P2 C2 O14\n1.0\n6.008843 0.000000 0.000000\n0.000000 5.097327 0.000000\n0.000000 0.216692 10.108653\nK Si P C O\n2 2 2 2 14\ndirect\n0.632427 0.751218 0.790213 K\n0.132427 0.248782 0.209787 K\n0.222079 0.232928 0.645567 Si\n0.722079 0.767072 0.354433 Si\n0.725445 0.264633 0.552256 P\n0.225445 0.735367 0.447744 P\n0.256545 0.287426 0.865853 C\n0.756545 0.712574 0.134147 C\n0.798770 0.680526 0.016568 O\n0.234253 0.058471 0.803778 O\n0.235264 0.477634 0.771632 O\n0.925044 0.232371 0.647305 O\n0.524608 0.230333 0.645496 O\n0.224981 0.942505 0.554918 O\n0.722734 0.546672 0.492637 O\n0.222734 0.453328 0.507363 O\n0.724981 0.057495 0.445082 O\n0.024608 0.769667 0.354504 O\n0.425044 0.767629 0.352695 O\n0.735264 0.522366 0.228368 O\n0.734253 0.941529 0.196222 O\n0.298770 0.319474 0.983432 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "C-K-O-P-Si",
"density": 2.383012167645849,
"density_atomic": 0.07105522846646051,
"volume": 309.6183134557711,
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"formula_full": "K2 Si2 P2 C2 O14",
"formula_reduced": "KSiPCO7",
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"updated_at": "2021-11-28T01:35:17.662000Z",
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{
"id": "mp-1227280",
"created_at": "2022-09-04T14:45:03.911686Z",
"structure_string": "Ca4 Zr4 Nb4 Fe4 O28\n1.0\n3.729717 6.477910 0.000000\n-3.729717 6.477910 0.000000\n0.000000 2.170031 11.393447\nCa Zr Nb Fe O\n4 4 4 4 28\ndirect\n0.494774 0.249079 0.002908 Ca\n0.745050 0.499333 0.488479 Ca\n0.499333 0.745050 0.988479 Ca\n0.249079 0.494774 0.502908 Ca\n0.256377 0.998229 0.528199 Zr\n0.019370 0.730521 0.977991 Zr\n0.730521 0.019370 0.477991 Zr\n0.998229 0.256377 0.028199 Zr\n0.123849 0.874157 0.254280 Nb\n0.874157 0.123849 0.754280 Nb\n0.854301 0.632234 0.740686 Nb\n0.632234 0.854301 0.240686 Nb\n0.534775 0.383891 0.244770 Fe\n0.383891 0.534775 0.744770 Fe\n0.364436 0.134084 0.760270 Fe\n0.134084 0.364436 0.260270 Fe\n0.448736 0.179793 0.218652 O\n0.839935 0.582232 0.283633 O\n0.582232 0.839935 0.783633 O\n0.179793 0.448736 0.718652 O\n0.286177 0.119178 0.935229 O\n0.875560 0.714768 0.568653 O\n0.714768 0.875560 0.068653 O\n0.119178 0.286177 0.435229 O\n0.881632 0.535904 0.916601 O\n0.455447 0.119581 0.580897 O\n0.119581 0.455447 0.080897 O\n0.535904 0.881632 0.416601 O\n0.563355 0.231860 0.786340 O\n0.774015 0.436891 0.712600 O\n0.436891 0.774015 0.212600 O\n0.231860 0.563355 0.286340 O\n0.113960 0.867352 0.082753 O\n0.132017 0.886904 0.417850 O\n0.886904 0.132017 0.917850 O\n0.867352 0.113960 0.582753 O\n0.162880 0.068015 0.707292 O\n0.948170 0.830501 0.795716 O\n0.830501 0.948170 0.295716 O\n0.068015 0.162880 0.207292 O\n0.602685 0.331322 0.401387 O\n0.665336 0.393073 0.093305 O\n0.393073 0.665336 0.593305 O\n0.331322 0.602685 0.901387 O\n",
"nsites": 44,
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"elements": [
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],
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"density": 4.729919142406667,
"density_atomic": 0.07992023540444203,
"volume": 550.5489289081154,
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"formula_full": "Ca4 Zr4 Nb4 Fe4 O28",
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"spacegroup": 9
},
{
"id": "mp-770821",
"created_at": "2022-09-04T14:40:30.417171Z",
"structure_string": "Na2 Fe2 As2 C2 O14\n1.0\n9.352074 0.000000 0.016559\n0.000000 6.681705 0.000000\n0.240937 0.000000 5.392122\nNa Fe As C O\n2 2 2 2 14\ndirect\n0.230550 0.482563 0.232728 Na\n0.769450 0.982563 0.767272 Na\n0.352060 0.762840 0.792648 Fe\n0.647940 0.262840 0.207352 Fe\n0.428441 0.253567 0.722235 As\n0.571559 0.753567 0.277765 As\n0.082434 0.745756 0.724460 C\n0.917566 0.245756 0.275540 C\n0.049610 0.251528 0.307471 O\n0.134213 0.748665 0.942497 O\n0.177384 0.738610 0.541003 O\n0.322550 0.051173 0.787634 O\n0.325904 0.457816 0.801216 O\n0.411610 0.740291 0.133430 O\n0.470213 0.265039 0.405435 O\n0.529787 0.765039 0.594565 O\n0.588390 0.240291 0.866570 O\n0.674096 0.957816 0.198784 O\n0.677450 0.551173 0.212366 O\n0.822616 0.238610 0.458997 O\n0.865787 0.248665 0.057503 O\n0.950390 0.751528 0.692529 O\n",
"nsites": 22,
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"elements": [
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},
{
"id": "mp-1225376",
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"structure_string": "Fe1 Bi1 P1 Pb1 O7\n1.0\n2.055966 5.913827 0.000000\n-2.055966 5.913827 0.000000\n0.000000 2.747305 7.265559\nFe Bi P Pb O\n1 1 1 1 7\ndirect\n0.001155 0.001155 0.985884 Fe\n0.261928 0.261928 0.189891 Bi\n0.528176 0.528176 0.589407 P\n0.753738 0.753738 0.792796 Pb\n0.164845 0.164845 0.987074 O\n0.824088 0.824088 0.048844 O\n0.394544 0.394544 0.617064 O\n0.615140 0.615140 0.392576 O\n0.461425 0.461425 0.074284 O\n0.302070 0.823491 0.714190 O\n0.823491 0.302070 0.714190 O\n",
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"volume": 176.6784471698019,
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"formula_full": "Fe1 Bi1 P1 Pb1 O7",
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"energy": -75.76338889,
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{
"id": "mp-754930",
"created_at": "2022-09-04T14:41:55.903868Z",
"structure_string": "Li2 V2 C2 S2 O14\n1.0\n9.620875 0.000199 0.012546\n0.000139 6.422950 -0.000112\n0.248970 -0.000087 5.277736\nLi V C S O\n2 2 2 2 14\ndirect\n0.111028 0.584015 0.258372 Li\n0.889037 0.084069 0.741615 Li\n0.345686 0.726627 0.780664 V\n0.654126 0.226573 0.219310 V\n0.094624 0.763091 0.733649 C\n0.905377 0.263081 0.266378 C\n0.428398 0.227473 0.727719 S\n0.571603 0.727357 0.272260 S\n0.027194 0.317251 0.298648 O\n0.151353 0.740495 0.955453 O\n0.188539 0.726235 0.543486 O\n0.338895 0.043452 0.780787 O\n0.338676 0.411349 0.787474 O\n0.448077 0.726102 0.114680 O\n0.474497 0.232062 0.455685 O\n0.525530 0.732071 0.544296 O\n0.551923 0.226081 0.885260 O\n0.661404 0.911171 0.212578 O\n0.661081 0.543208 0.219268 O\n0.811472 0.226228 0.456515 O\n0.848661 0.240459 0.044569 O\n0.972818 0.817255 0.701333 O\n",
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"formula_full": "Li2 V2 C2 S2 O14",
"formula_reduced": "LiVCSO7",
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{
"id": "mp-768656",
"created_at": "2022-09-04T14:41:45.291293Z",
"structure_string": "Na2 Sb2 C2 S2 O14\n1.0\n6.805912 0.000000 0.000000\n0.000000 5.844262 0.000000\n0.000000 0.706483 8.999766\nNa Sb C S O\n2 2 2 2 14\ndirect\n0.499500 0.243513 0.783773 Na\n0.999500 0.756487 0.216227 Na\n0.757287 0.794315 0.636810 Sb\n0.257287 0.205685 0.363190 Sb\n0.737796 0.723280 0.919121 C\n0.237796 0.276720 0.080879 C\n0.257202 0.726891 0.598287 S\n0.757202 0.273109 0.401713 S\n0.253123 0.305041 0.945641 O\n0.746204 0.932656 0.840627 O\n0.716244 0.556269 0.825963 O\n0.081026 0.782139 0.689436 O\n0.420414 0.875390 0.651103 O\n0.719678 0.203924 0.563793 O\n0.309376 0.483628 0.615942 O\n0.809376 0.516372 0.384058 O\n0.219678 0.796076 0.436207 O\n0.920414 0.124610 0.348897 O\n0.581026 0.217861 0.310564 O\n0.216244 0.443731 0.174037 O\n0.246204 0.067344 0.159373 O\n0.753122 0.694959 0.054359 O\n",
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"energy": -148.50223368,
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{
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"created_at": "2022-09-04T14:39:27.480495Z",
"structure_string": "Na2 Ti2 P2 C2 O14\n1.0\n6.418726 0.000000 0.000000\n0.000000 5.496138 0.000000\n0.000000 0.537073 9.117976\nNa Ti P C O\n2 2 2 2 14\ndirect\n0.505514 0.770313 0.786859 Na\n0.005514 0.229687 0.213141 Na\n0.233622 0.211513 0.658378 Ti\n0.733622 0.788487 0.341622 Ti\n0.741688 0.267001 0.555134 P\n0.241688 0.732999 0.444866 P\n0.261664 0.279331 0.920065 C\n0.761664 0.720669 0.079935 C\n0.753976 0.685309 0.948839 O\n0.256110 0.061538 0.861070 O\n0.270031 0.453321 0.811147 O\n0.936346 0.213991 0.652520 O\n0.550456 0.197127 0.648434 O\n0.255019 0.883983 0.582585 O\n0.737726 0.541906 0.503620 O\n0.237726 0.458094 0.496380 O\n0.755019 0.116017 0.417415 O\n0.050456 0.802873 0.351566 O\n0.436346 0.786009 0.347480 O\n0.770031 0.546679 0.188853 O\n0.756110 0.938462 0.138930 O\n0.253976 0.314691 0.051161 O\n",
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"elements": [
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