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{
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{
"id": "mp-1246355",
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"structure_string": "Fe6 Pb6 N10\n1.0\n5.658990 -0.024315 0.121286\n-0.683077 7.475704 0.283277\n-1.801807 -2.700040 7.590241\nFe Pb N\n6 6 10\ndirect\n0.924852 0.323117 0.980388 Fe\n0.075148 0.676883 0.019612 Fe\n0.682747 0.985954 0.592759 Fe\n0.317253 0.014046 0.407241 Fe\n0.100565 0.935911 0.730680 Fe\n0.899435 0.064089 0.269320 Fe\n0.768084 0.456691 0.577164 Pb\n0.231916 0.543309 0.422836 Pb\n0.614090 0.825885 0.876176 Pb\n0.385910 0.174115 0.123824 Pb\n0.674549 0.653868 0.229671 Pb\n0.325451 0.346132 0.770329 Pb\n0.930922 0.149623 0.779190 N\n0.069078 0.850377 0.220810 N\n0.829903 0.786300 0.589436 N\n0.170097 0.213700 0.410564 N\n0.772238 0.521849 0.927123 N\n0.227762 0.478151 0.072877 N\n0.354470 0.965791 0.616915 N\n0.645530 0.034209 0.383085 N\n0.156779 0.807299 0.887680 N\n0.843221 0.192701 0.112320 N\n",
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{
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"structure_string": "Ta1 Ti1 Os2\n1.0\n0.000000 3.146154 3.146154\n3.146154 0.000000 3.146154\n3.146154 3.146154 0.000000\nTa Ti Os\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Os\n0.750000 0.750000 0.750000 Os\n",
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{
"id": "mp-1201096",
"created_at": "2022-09-04T14:42:01.598514Z",
"structure_string": "Ca2 Cr2 Bi24 Mo8 O68\n1.0\n5.866164 0.000000 0.000000\n0.000000 11.804233 0.000000\n0.000000 5.293160 24.704949\nCa Cr Bi Mo O\n2 2 24 8 68\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.504843 0.000000 0.750000 Cr\n0.495157 0.000000 0.250000 Cr\n0.418260 0.340626 0.745169 Bi\n0.418260 0.659374 0.754831 Bi\n0.581740 0.659374 0.254831 Bi\n0.581740 0.340626 0.245169 Bi\n0.920150 0.540047 0.674328 Bi\n0.920150 0.459953 0.825672 Bi\n0.079850 0.459953 0.325672 Bi\n0.079850 0.540047 0.174328 Bi\n0.514943 0.743233 0.600283 Bi\n0.514943 0.256767 0.899717 Bi\n0.485057 0.256767 0.399717 Bi\n0.485057 0.743233 0.100283 Bi\n0.992740 0.769849 0.340528 Bi\n0.992740 0.230151 0.159472 Bi\n0.007260 0.230151 0.659472 Bi\n0.007260 0.769849 0.840528 Bi\n0.512192 0.417797 0.592400 Bi\n0.512192 0.582203 0.907600 Bi\n0.487808 0.582203 0.407600 Bi\n0.487808 0.417797 0.092400 Bi\n0.003743 0.863144 0.678203 Bi\n0.003743 0.136856 0.821797 Bi\n0.996257 0.136856 0.321797 Bi\n0.996257 0.863144 0.178203 Bi\n0.496663 0.076664 0.577166 Mo\n0.496663 0.923336 0.922834 Mo\n0.503337 0.923336 0.422834 Mo\n0.503337 0.076664 0.077166 Mo\n0.008748 0.669807 0.511581 Mo\n0.008748 0.330193 0.988419 Mo\n0.991252 0.330193 0.488419 Mo\n0.991252 0.669807 0.011581 Mo\n0.225210 0.500000 0.750000 O\n0.774790 0.500000 0.250000 O\n0.732901 0.500000 0.750000 O\n0.267099 0.500000 0.250000 O\n0.241911 0.637519 0.340485 O\n0.241911 0.362481 0.159515 O\n0.758089 0.362481 0.659515 O\n0.758089 0.637519 0.840485 O\n0.770878 0.728351 0.666540 O\n0.770878 0.271649 0.833460 O\n0.229122 0.271649 0.333460 O\n0.229122 0.728351 0.166540 O\n0.266619 0.738810 0.663957 O\n0.266619 0.261190 0.836043 O\n0.733381 0.261190 0.336043 O\n0.733381 0.738810 0.163957 O\n0.749631 0.628637 0.345052 O\n0.749631 0.371363 0.154948 O\n0.250369 0.371363 0.654948 O\n0.250369 0.628637 0.845052 O\n0.089412 0.758344 0.757248 O\n0.089412 0.241656 0.742752 O\n0.910588 0.241656 0.242752 O\n0.910588 0.758344 0.257248 O\n0.570258 0.561170 0.633829 O\n0.570258 0.438830 0.866171 O\n0.429742 0.438830 0.366171 O\n0.429742 0.561170 0.133829 O\n0.672451 0.117993 0.743328 O\n0.672451 0.882007 0.756672 O\n0.327549 0.882007 0.256672 O\n0.327549 0.117993 0.243328 O\n0.921719 0.801523 0.531701 O\n0.921719 0.198477 0.968299 O\n0.078281 0.198477 0.468299 O\n0.078281 0.801523 0.031701 O\n0.483458 0.196006 0.611518 O\n0.483458 0.803994 0.888482 O\n0.516542 0.803994 0.388482 O\n0.516542 0.196006 0.111518 O\n0.221804 0.006113 0.576044 O\n0.221804 0.993887 0.923956 O\n0.778196 0.993887 0.423956 O\n0.778196 0.006113 0.076044 O\n0.056934 0.693214 0.439465 O\n0.056934 0.306786 0.060535 O\n0.943066 0.306786 0.560535 O\n0.943066 0.693214 0.939465 O\n0.253550 0.611733 0.551899 O\n0.253550 0.388267 0.948101 O\n0.746450 0.388267 0.448101 O\n0.746450 0.611733 0.051899 O\n0.708072 0.967142 0.602592 O\n0.708072 0.032858 0.897408 O\n0.291928 0.032858 0.397408 O\n0.291928 0.967142 0.102592 O\n0.589495 0.134437 0.509904 O\n0.589495 0.865563 0.990096 O\n0.410505 0.865563 0.490096 O\n0.410505 0.134437 0.009904 O\n0.778557 0.570800 0.527884 O\n0.778557 0.429200 0.972116 O\n0.221443 0.429200 0.472116 O\n0.221443 0.570800 0.027884 O\n0.339502 0.008028 0.696004 O\n0.339502 0.991972 0.803996 O\n0.660498 0.991972 0.303996 O\n0.660498 0.008028 0.196004 O\n",
"nsites": 104,
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"elements": [
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],
"chemical_system": "Bi-Ca-Cr-Mo-O",
"density": 6.848253762190251,
"density_atomic": 0.060793535927798306,
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"volume_molar": 9.905889940588784,
"formula_full": "Ca2 Cr2 Bi24 Mo8 O68",
"formula_reduced": "CaCrBi12(Mo2O17)2",
"formula_anonymous": "ABC4D12E34",
"energy": -735.9037411500001,
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"updated_at": "2021-11-28T01:35:33.137000Z",
"spacegroup": 13
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{
"id": "mp-1232231",
"created_at": "2022-09-04T14:42:01.501906Z",
"structure_string": "Pm4 Mg2 Se8\n1.0\n0.000000 5.970226 5.970226\n5.970226 0.000000 5.970226\n5.970226 5.970226 0.000000\nPm Mg Se\n4 2 8\ndirect\n0.625000 0.125000 0.625000 Pm\n0.625000 0.625000 0.125000 Pm\n0.125000 0.625000 0.625000 Pm\n0.625000 0.625000 0.625000 Pm\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.377907 0.377907 0.377907 Se\n0.866280 0.377907 0.377907 Se\n0.377907 0.866280 0.377907 Se\n0.377907 0.377907 0.866280 Se\n0.872093 0.872093 0.383720 Se\n0.872093 0.383720 0.872093 Se\n0.383720 0.872093 0.872093 Se\n0.872093 0.872093 0.872093 Se\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Mg-Pm-Se",
"density": 4.917193260917615,
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"volume": 425.6006768899655,
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"formula_full": "Pm4 Mg2 Se8",
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"spacegroup": 227
},
{
"id": "mp-14466",
"created_at": "2022-09-04T14:42:01.504494Z",
"structure_string": "K1 Li6 Ir1 O6\n1.0\n3.392673 -4.143398 0.000000\n3.392673 4.143398 0.000000\n-1.667569 0.000000 5.088928\nK Li Ir O\n1 6 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.338165 0.661835 Li\n0.661835 0.000000 0.338165 Li\n0.661835 0.338165 0.000000 Li\n0.338165 0.000000 0.661835 Li\n0.000000 0.661835 0.338165 Li\n0.338165 0.661835 0.000000 Li\n0.000000 0.000000 0.000000 Ir\n0.077021 0.725710 0.725710 O\n0.725710 0.725710 0.077021 O\n0.922979 0.274290 0.274290 O\n0.274290 0.274290 0.922979 O\n0.274290 0.922979 0.274290 O\n0.725710 0.077021 0.725710 O\n",
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"formula_full": "K1 Li6 Ir1 O6",
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{
"id": "mp-1277330",
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"structure_string": "Li4 Co2 O4\n1.0\n1.536825 2.662420 0.000278\n-4.845147 2.797922 -0.085442\n0.070002 -0.040110 5.170461\nLi Co O\n4 2 4\ndirect\n0.499854 0.165554 0.640873 Li\n0.000084 0.663772 0.639363 Li\n0.500107 0.834486 0.359127 Li\n0.999877 0.336268 0.360637 Li\n0.999979 0.000020 0.000001 Co\n0.499979 0.500020 0.000001 Co\n0.499990 0.158932 0.234824 O\n0.000175 0.657444 0.241096 O\n0.499970 0.841110 0.765175 O\n0.999785 0.342596 0.758904 O\n",
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{
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{
"id": "mp-1203790",
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"structure_string": "Si68\n1.0\n5.205704 -9.016543 0.000000\n5.205704 9.016543 0.000000\n0.000000 0.000000 17.056181\nSi\n68\ndirect\n0.049839 0.719417 0.435444 Si\n0.280583 0.330423 0.435444 Si\n0.669577 0.950161 0.435444 Si\n0.280583 0.950161 0.435444 Si\n0.669577 0.719417 0.435444 Si\n0.049839 0.330423 0.435444 Si\n0.950161 0.280583 0.564556 Si\n0.719417 0.669577 0.564556 Si\n0.330423 0.049839 0.564556 Si\n0.719417 0.049839 0.564556 Si\n0.330423 0.280583 0.564556 Si\n0.950161 0.669577 0.564556 Si\n0.950161 0.280583 0.935444 Si\n0.719417 0.669577 0.935444 Si\n0.330423 0.049839 0.935444 Si\n0.719417 0.049839 0.935444 Si\n0.330423 0.280583 0.935444 Si\n0.950161 0.669577 0.935444 Si\n0.049839 0.719417 0.064556 Si\n0.280583 0.330423 0.064556 Si\n0.669577 0.950161 0.064556 Si\n0.280583 0.950161 0.064556 Si\n0.669577 0.719417 0.064556 Si\n0.049839 0.330423 0.064556 Si\n0.084253 0.542126 0.135221 Si\n0.457874 0.542126 0.135221 Si\n0.457874 0.915747 0.135221 Si\n0.915747 0.457874 0.864779 Si\n0.542126 0.457874 0.864779 Si\n0.542126 0.084253 0.864779 Si\n0.915747 0.457874 0.635221 Si\n0.542126 0.457874 0.635221 Si\n0.542126 0.084253 0.635221 Si\n0.084253 0.542126 0.364779 Si\n0.457874 0.542126 0.364779 Si\n0.457874 0.915747 0.364779 Si\n0.123462 0.246924 0.638715 Si\n0.753076 0.876538 0.638715 Si\n0.123462 0.876538 0.638715 Si\n0.876538 0.753076 0.361285 Si\n0.246924 0.123462 0.361285 Si\n0.876538 0.123462 0.361285 Si\n0.876538 0.753076 0.138715 Si\n0.246924 0.123462 0.138715 Si\n0.876538 0.123462 0.138715 Si\n0.123462 0.246924 0.861285 Si\n0.753076 0.876538 0.861285 Si\n0.123462 0.876538 0.861285 Si\n0.333333 0.666667 0.180422 Si\n0.666667 0.333333 0.819578 Si\n0.666667 0.333333 0.680422 Si\n0.333333 0.666667 0.319578 Si\n0.000000 0.000000 0.181701 Si\n0.000000 0.000000 0.818299 Si\n0.000000 0.000000 0.681701 Si\n0.000000 0.000000 0.318299 Si\n0.069276 0.534638 0.750000 Si\n0.465362 0.534638 0.750000 Si\n0.465362 0.930724 0.750000 Si\n0.930724 0.465362 0.250000 Si\n0.534638 0.465362 0.250000 Si\n0.534638 0.069276 0.250000 Si\n0.202200 0.404399 0.750000 Si\n0.595601 0.797800 0.750000 Si\n0.202200 0.797800 0.750000 Si\n0.797800 0.595601 0.250000 Si\n0.404399 0.202200 0.250000 Si\n0.797800 0.202200 0.250000 Si\n",
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{
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