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{
"id": "mp-1518082",
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"structure_string": "K1 Pr1 Fe1 Bi1 O6\n1.0\n-0.000000 -4.090135 -4.090135\n4.090135 -0.000000 -4.090135\n4.090135 -4.090135 0.000000\nK Pr Fe Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Fe\n0.000000 -0.000000 0.000000 Bi\n0.743766 0.256234 0.256234 O\n0.256234 0.743766 0.743766 O\n0.743766 0.256234 0.743766 O\n0.256234 0.743766 0.256234 O\n0.743766 0.743766 0.256234 O\n0.256234 0.256234 0.743766 O\n",
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{
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"created_at": "2022-09-04T14:41:04.958918Z",
"structure_string": "K3 Rb1 Mn2 F12\n1.0\n-4.232216 -4.232216 0.000000\n0.000000 0.000000 -8.461177\n4.232216 -4.232216 0.000000\nK Rb Mn F\n3 1 2 12\ndirect\n0.000000 0.750000 0.500000 K\n0.500000 0.750000 0.000000 K\n0.000000 0.250000 0.500000 K\n0.500000 0.250000 0.000000 Rb\n0.000000 0.999001 0.000000 Mn\n0.500000 0.500999 0.500000 Mn\n0.000000 0.217222 0.000000 F\n0.500000 0.718996 0.500000 F\n0.280775 0.501583 0.283205 F\n0.783205 0.998417 0.780775 F\n0.280775 0.501583 0.716795 F\n0.783205 0.998417 0.219225 F\n0.000000 0.781004 0.000000 F\n0.500000 0.282778 0.500000 F\n0.719225 0.501583 0.716795 F\n0.216795 0.998417 0.219225 F\n0.719225 0.501583 0.283205 F\n0.216795 0.998417 0.780775 F\n",
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"elements": [
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"formula_full": "K3 Rb1 Mn2 F12",
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"spacegroup": 115
},
{
"id": "mp-1233171",
"created_at": "2022-09-04T14:41:04.136916Z",
"structure_string": "Ca1 Fe6 O4 F8\n1.0\n-4.933550 4.932648 3.397623\n-0.078882 4.826109 -3.356317\n-4.835426 0.073037 -3.364924\nCa Fe O F\n1 6 4 8\ndirect\n0.505863 0.237317 0.772584 Ca\n0.852748 0.633023 0.651528 Fe\n0.705773 0.318813 0.238052 Fe\n0.272889 0.793728 0.691672 Fe\n0.149451 0.350030 0.363139 Fe\n0.499915 0.797631 0.194270 Fe\n0.995136 0.994766 0.019447 Fe\n0.325155 0.028053 0.376900 O\n0.668474 0.614099 0.961558 O\n0.003563 0.294959 0.702208 O\n0.006654 0.691256 0.313559 O\n0.697643 0.011771 0.533325 F\n0.296914 0.480598 0.973135 F\n0.316056 0.963158 0.923258 F\n0.982137 0.247480 0.216911 F\n0.660626 0.540868 0.494046 F\n0.003118 0.782628 0.769730 F\n0.371664 0.461350 0.425922 F\n0.686223 0.081387 0.055841 F\n",
"nsites": 19,
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"elements": [
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"volume": 236.92105892371856,
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"formula_full": "Ca1 Fe6 O4 F8",
"formula_reduced": "CaFe6(OF2)4",
"formula_anonymous": "AB4C6D8",
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"updated_at": "2021-11-28T01:35:11.212000Z",
"spacegroup": 1
},
{
"id": "mp-684585",
"created_at": "2022-09-04T14:41:05.002966Z",
"structure_string": "Gd4 O6\n1.0\n5.357724 0.000000 0.000000\n0.000000 5.357724 0.000000\n0.000000 0.000000 5.357724\nGd O\n4 6\ndirect\n0.250000 0.250000 0.750000 Gd\n0.750000 0.250000 0.250000 Gd\n0.250000 0.750000 0.250000 Gd\n0.750000 0.750000 0.750000 Gd\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n",
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"density": 7.827875960424778,
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"volume": 153.79457357664,
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"formula_full": "Gd4 O6",
"formula_reduced": "Gd2O3",
"formula_anonymous": "A2B3",
"energy": -120.5699012,
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"updated_at": "2021-11-28T01:34:59.687000Z",
"spacegroup": 224
},
{
"id": "mp-1191191",
"created_at": "2022-09-04T14:41:04.852139Z",
"structure_string": "La6 Fe4 S14\n1.0\n5.188153 -8.986145 0.000000\n5.188153 8.986145 0.000000\n0.000000 0.000000 5.920318\nLa Fe S\n6 4 14\ndirect\n0.624427 0.868629 0.250781 La\n0.131371 0.755798 0.250781 La\n0.244202 0.375573 0.250781 La\n0.375573 0.131371 0.750781 La\n0.868629 0.244202 0.750781 La\n0.755798 0.624427 0.750781 La\n0.000000 0.000000 0.220311 Fe\n0.000000 0.000000 0.720311 Fe\n0.333333 0.666667 0.836866 Fe\n0.666667 0.333333 0.336866 Fe\n0.754871 0.915578 0.738664 S\n0.084422 0.839292 0.738664 S\n0.160708 0.245129 0.738664 S\n0.245129 0.084422 0.238664 S\n0.915578 0.160708 0.238664 S\n0.839292 0.754871 0.238664 S\n0.484595 0.588751 0.981558 S\n0.411249 0.895844 0.981558 S\n0.104156 0.515405 0.981558 S\n0.515405 0.411249 0.481558 S\n0.588751 0.104156 0.481558 S\n0.895844 0.484595 0.481558 S\n0.333333 0.666667 0.461772 S\n0.666667 0.333333 0.961772 S\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.5293189290864815,
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"volume": 552.0281537306995,
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"formula_full": "La6 Fe4 S14",
"formula_reduced": "La3Fe2S7",
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"energy": -163.17673615,
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"updated_at": "2021-11-28T01:35:11.052000Z",
"spacegroup": 173
},
{
"id": "mp-1275931",
"created_at": "2022-09-04T14:41:04.138313Z",
"structure_string": "Ca2 La2 Mn4 O12\n1.0\n-5.534724 -0.168739 -0.023263\n-0.032011 -0.026203 -7.595004\n-0.172211 -5.594484 -0.017850\nCa La Mn O\n2 2 4 12\ndirect\n0.010138 0.498563 0.795325 Ca\n0.517459 0.000028 0.203191 Ca\n0.033120 0.000239 0.715426 La\n0.525066 0.500354 0.285929 La\n0.524135 0.749849 0.750177 Mn\n0.022733 0.249121 0.249192 Mn\n0.523712 0.251193 0.751037 Mn\n0.021097 0.750279 0.249623 Mn\n0.095646 0.498549 0.225360 O\n0.597431 0.998951 0.770369 O\n0.941292 0.000630 0.271427 O\n0.438918 0.501950 0.734555 O\n0.233066 0.211052 0.963112 O\n0.240614 0.791855 0.965064 O\n0.755252 0.285875 0.052072 O\n0.720883 0.710886 0.016627 O\n0.812762 0.705760 0.542254 O\n0.815331 0.293439 0.537729 O\n0.334053 0.792799 0.478928 O\n0.293095 0.208629 0.442602 O\n",
"nsites": 20,
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"elements": [
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"Mn",
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],
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"volume": 234.94387876651803,
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"formula_full": "Ca2 La2 Mn4 O12",
"formula_reduced": "CaLaMn2O6",
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"energy": -165.1507339,
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"updated_at": "2021-11-28T01:35:10.958000Z",
"spacegroup": 1
},
{
"id": "mp-757088",
"created_at": "2022-09-04T14:41:04.869481Z",
"structure_string": "Li4 Fe7 O2 F14\n1.0\n5.176775 0.000000 0.000000\n-0.119254 6.122359 0.000000\n-0.133879 -0.406577 10.690175\nLi Fe O F\n4 7 2 14\ndirect\n0.553323 0.231366 0.083780 Li\n0.026822 0.747489 0.403564 Li\n0.973178 0.252511 0.596436 Li\n0.446677 0.768634 0.916220 Li\n0.000000 0.500000 0.000000 Fe\n0.506234 0.747465 0.238267 Fe\n0.995829 0.238420 0.262185 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.004171 0.761580 0.737815 Fe\n0.493766 0.252535 0.761733 Fe\n0.662705 0.747017 0.411348 O\n0.337295 0.252983 0.588652 O\n0.300573 0.726590 0.075044 F\n0.198026 0.267131 0.089859 F\n0.727648 0.026269 0.179685 F\n0.751621 0.482766 0.163550 F\n0.219045 0.501695 0.330056 F\n0.224663 0.982141 0.329614 F\n0.792566 0.251332 0.435916 F\n0.207434 0.748668 0.564084 F\n0.775337 0.017859 0.670386 F\n0.780955 0.498305 0.669944 F\n0.248379 0.517234 0.836450 F\n0.272352 0.973731 0.820315 F\n0.801974 0.732869 0.910141 F\n0.699427 0.273410 0.924956 F\n",
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"density": 3.512340456023489,
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"volume": 338.8152083438124,
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"formula_full": "Li4 Fe7 O2 F14",
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"energy": -172.77728734,
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"spacegroup": 2
},
{
"id": "mp-1182219",
"created_at": "2022-09-04T14:41:04.871856Z",
"structure_string": "Li16 Fe4 C24 Cl4 O84\n1.0\n4.697132 -8.135670 0.000000\n4.697132 8.135670 0.000000\n0.000000 0.000000 25.624492\nLi Fe C Cl O\n16 4 24 4 84\ndirect\n0.000000 0.000000 0.890359 Li\n0.000000 0.000000 0.609641 Li\n0.000000 0.000000 0.390359 Li\n0.000000 0.000000 0.109641 Li\n0.870680 0.741359 0.000000 Li\n0.258641 0.129320 0.000000 Li\n0.870680 0.129320 0.000000 Li\n0.870680 0.741359 0.500000 Li\n0.258641 0.129320 0.500000 Li\n0.870680 0.129320 0.500000 Li\n0.949586 0.618496 0.750000 Li\n0.381504 0.331089 0.750000 Li\n0.668911 0.050414 0.750000 Li\n0.381504 0.050414 0.250000 Li\n0.668911 0.618496 0.250000 Li\n0.949586 0.331089 0.250000 Li\n0.333333 0.666667 0.897125 Fe\n0.333333 0.666667 0.602875 Fe\n0.333333 0.666667 0.397125 Fe\n0.333333 0.666667 0.102875 Fe\n0.122214 0.789694 0.922681 C\n0.210306 0.332520 0.922681 C\n0.667480 0.877786 0.922681 C\n0.122214 0.789694 0.577319 C\n0.210306 0.332520 0.577319 C\n0.667480 0.877786 0.577319 C\n0.210306 0.877786 0.422681 C\n0.667480 0.789694 0.422681 C\n0.122214 0.332520 0.422681 C\n0.210306 0.877786 0.077319 C\n0.667480 0.789694 0.077319 C\n0.122214 0.332520 0.077319 C\n0.216120 0.884349 0.872437 C\n0.115651 0.331771 0.872437 C\n0.668229 0.783880 0.872437 C\n0.216120 0.884349 0.627563 C\n0.115651 0.331771 0.627563 C\n0.668229 0.783880 0.627563 C\n0.115651 0.783880 0.372437 C\n0.668229 0.884349 0.372437 C\n0.216120 0.331771 0.372437 C\n0.115651 0.783880 0.127563 C\n0.668229 0.884349 0.127563 C\n0.216120 0.331771 0.127563 C\n0.666667 0.333333 0.855460 Cl\n0.666667 0.333333 0.644540 Cl\n0.666667 0.333333 0.355460 Cl\n0.666667 0.333333 0.144540 Cl\n0.161487 0.687497 0.940455 O\n0.312503 0.473990 0.940455 O\n0.526010 0.838513 0.940455 O\n0.161487 0.687497 0.559545 O\n0.312503 0.473990 0.559545 O\n0.526010 0.838513 0.559545 O\n0.312503 0.838513 0.440455 O\n0.526010 0.687497 0.440455 O\n0.161487 0.473990 0.440455 O\n0.312503 0.838513 0.059545 O\n0.526010 0.687497 0.059545 O\n0.161487 0.473990 0.059545 O\n0.020214 0.823078 0.943128 O\n0.176922 0.197135 0.943128 O\n0.802865 0.979786 0.943128 O\n0.020214 0.823078 0.556872 O\n0.176922 0.197135 0.556872 O\n0.802865 0.979786 0.556872 O\n0.176922 0.979786 0.443128 O\n0.802865 0.823078 0.443128 O\n0.020214 0.197135 0.443128 O\n0.176922 0.979786 0.056872 O\n0.802865 0.823078 0.056872 O\n0.020214 0.197135 0.056872 O\n0.187064 0.988901 0.853498 O\n0.011099 0.198164 0.853498 O\n0.801836 0.812936 0.853498 O\n0.187064 0.988901 0.646502 O\n0.011099 0.198164 0.646502 O\n0.801836 0.812936 0.646502 O\n0.011099 0.812936 0.353498 O\n0.801836 0.988901 0.353498 O\n0.187064 0.198164 0.353498 O\n0.011099 0.812936 0.146502 O\n0.801836 0.988901 0.146502 O\n0.187064 0.198164 0.146502 O\n0.320264 0.843437 0.855827 O\n0.156563 0.476827 0.855827 O\n0.523173 0.679736 0.855827 O\n0.320264 0.843437 0.644173 O\n0.156563 0.476827 0.644173 O\n0.523173 0.679736 0.644173 O\n0.156563 0.679736 0.355827 O\n0.523173 0.843437 0.355827 O\n0.320264 0.476827 0.355827 O\n0.156563 0.679736 0.144173 O\n0.523173 0.843437 0.144173 O\n0.320264 0.476827 0.144173 O\n0.602033 0.484398 0.982080 O\n0.515602 0.117634 0.982080 O\n0.882366 0.397967 0.982080 O\n0.602033 0.484398 0.517920 O\n0.515602 0.117634 0.517920 O\n0.882366 0.397967 0.517920 O\n0.515602 0.397967 0.482080 O\n0.882366 0.484398 0.482080 O\n0.602033 0.117634 0.482080 O\n0.515602 0.397967 0.017920 O\n0.882366 0.484398 0.017920 O\n0.602033 0.117634 0.017920 O\n0.900640 0.581971 0.825652 O\n0.418029 0.318668 0.825652 O\n0.681332 0.099360 0.825652 O\n0.900640 0.581971 0.674348 O\n0.418029 0.318668 0.674348 O\n0.681332 0.099360 0.674348 O\n0.418029 0.099360 0.325652 O\n0.681332 0.581971 0.325652 O\n0.900640 0.318668 0.325652 O\n0.418029 0.099360 0.174348 O\n0.681332 0.581971 0.174348 O\n0.900640 0.318668 0.174348 O\n0.191463 0.869712 0.750000 O\n0.130288 0.321752 0.750000 O\n0.678248 0.808537 0.750000 O\n0.130288 0.808537 0.250000 O\n0.678248 0.869712 0.250000 O\n0.191463 0.321752 0.250000 O\n0.121280 0.451265 0.750000 O\n0.548735 0.670015 0.750000 O\n0.329985 0.878720 0.750000 O\n0.548735 0.878720 0.250000 O\n0.329985 0.451265 0.250000 O\n0.121280 0.670015 0.250000 O\n",
"nsites": 132,
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"elements": [
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"Cl",
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],
"chemical_system": "C-Cl-Fe-Li-O",
"density": 1.7877301350747152,
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"formula_full": "Li16 Fe4 C24 Cl4 O84",
"formula_reduced": "Li4FeC6ClO21",
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{
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{
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"formula_full": "Mg2 Al3 Mo1 S8",
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{
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"structure_string": "Ba2 U2 O3\n1.0\n4.024081 0.000000 0.000000\n0.000000 5.925718 0.000000\n0.000000 0.139627 7.982652\nBa U O\n2 2 3\ndirect\n0.500000 0.982757 0.016716 Ba\n0.500000 0.962275 0.513995 Ba\n0.000000 0.502871 0.770136 U\n0.000000 0.464688 0.278314 U\n0.500000 0.630730 0.797484 O\n0.000000 0.633879 0.516431 O\n0.500000 0.322799 0.266875 O\n",
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"formula_full": "Ba2 U2 O3",
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{
"id": "mp-1195195",
"created_at": "2022-09-04T14:41:06.881276Z",
"structure_string": "Ce4 Tl4 P8 Se24\n1.0\n7.865236 0.000000 0.000000\n0.000000 12.008142 0.000000\n0.000000 4.214022 11.774867\nCe Tl P Se\n4 4 8 24\ndirect\n0.895837 0.405376 0.349245 Ce\n0.395837 0.094624 0.650755 Ce\n0.104163 0.594624 0.650755 Ce\n0.604163 0.905376 0.349245 Ce\n0.089756 0.124778 0.128205 Tl\n0.589756 0.375222 0.871795 Tl\n0.910244 0.875222 0.871795 Tl\n0.410244 0.624778 0.128205 Tl\n0.902616 0.253879 0.677763 P\n0.402616 0.246121 0.322237 P\n0.097384 0.746121 0.322237 P\n0.597384 0.753879 0.677763 P\n0.618153 0.232195 0.208067 P\n0.118153 0.267805 0.791933 P\n0.381847 0.767805 0.791933 P\n0.881847 0.732195 0.208067 P\n0.714888 0.415008 0.127555 Se\n0.214888 0.084992 0.872445 Se\n0.285112 0.584992 0.872445 Se\n0.785112 0.915008 0.127555 Se\n0.814029 0.131735 0.329669 Se\n0.314029 0.368265 0.670331 Se\n0.185971 0.868265 0.670331 Se\n0.685971 0.631735 0.329669 Se\n0.208017 0.361960 0.211107 Se\n0.708017 0.138040 0.788893 Se\n0.791983 0.638040 0.788893 Se\n0.291983 0.861960 0.211107 Se\n0.526871 0.315203 0.447590 Se\n0.026871 0.184797 0.552410 Se\n0.473129 0.684797 0.552410 Se\n0.973129 0.815203 0.447590 Se\n0.807839 0.435985 0.589982 Se\n0.307839 0.064015 0.410018 Se\n0.192161 0.564015 0.410018 Se\n0.692161 0.935985 0.589982 Se\n0.519015 0.127923 0.108839 Se\n0.019015 0.372077 0.891161 Se\n0.480985 0.872077 0.891161 Se\n0.980985 0.627923 0.108839 Se\n",
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}