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{
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{
"id": "mp-627439",
"created_at": "2022-09-04T14:42:03.021147Z",
"structure_string": "Mn3 Ga1 N1\n1.0\n3.781397 0.000000 0.000000\n0.000000 3.781397 0.000000\n0.000000 0.000000 3.781397\nMn Ga N\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 N\n",
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{
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"structure_string": "Ca1 Pr3 Co4 O12\n1.0\n7.680219 0.000000 0.000000\n0.000000 5.443906 0.000000\n0.000000 0.015896 5.461153\nCa Pr Co O\n1 3 4 12\ndirect\n0.500000 0.491810 0.459454 Ca\n0.500000 0.008568 0.960930 Pr\n0.000000 0.508601 0.538867 Pr\n0.000000 0.993351 0.039389 Pr\n0.253680 0.000686 0.499667 Co\n0.746013 0.500082 0.000993 Co\n0.746320 0.000686 0.499667 Co\n0.253987 0.500082 0.000993 Co\n0.500000 0.570735 0.016904 O\n0.500000 0.919233 0.508880 O\n0.000000 0.434658 0.993066 O\n0.000000 0.070370 0.498608 O\n0.289106 0.282519 0.715292 O\n0.718036 0.210940 0.213404 O\n0.790033 0.723609 0.280308 O\n0.213013 0.783502 0.782288 O\n0.209967 0.723609 0.280308 O\n0.786987 0.783502 0.782288 O\n0.710894 0.282519 0.715292 O\n0.281964 0.210940 0.213404 O\n",
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"updated_at": "2021-11-28T01:35:32.268000Z",
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},
{
"id": "mp-1233658",
"created_at": "2022-09-04T14:42:03.037250Z",
"structure_string": "Ca1 Fe6 O4 F8\n1.0\n-5.830670 6.158411 3.203557\n-0.731877 5.270900 -2.941117\n-5.258743 0.572133 -3.177276\nCa Fe O F\n1 6 4 8\ndirect\n0.246413 0.292976 0.683081 Ca\n0.796774 0.634294 0.665114 Fe\n0.681823 0.360444 0.297060 Fe\n0.355460 0.705859 0.665787 Fe\n0.097584 0.288310 0.341666 Fe\n0.536475 0.985020 0.107720 Fe\n0.984028 0.958163 0.021925 Fe\n0.331288 0.054371 0.408761 O\n0.696551 0.664692 0.996617 O\n0.981767 0.279035 0.734668 O\n0.964238 0.674473 0.322871 O\n0.651773 0.034315 0.575611 F\n0.364495 0.334839 0.917056 F\n0.247691 0.884756 0.953866 F\n0.962056 0.175641 0.235337 F\n0.639969 0.559459 0.575349 F\n0.079741 0.731656 0.794628 F\n0.404906 0.529346 0.400204 F\n0.718635 0.123182 0.073514 F\n",
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"formula_full": "Ca1 Fe6 O4 F8",
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},
{
"id": "mp-18280",
"created_at": "2022-09-04T14:42:03.038417Z",
"structure_string": "Si12 O24\n1.0\n6.892786 7.107993 0.000000\n-6.892786 7.107993 0.000000\n0.000000 1.590010 7.365955\nSi O\n12 24\ndirect\n0.833917 0.389581 0.914072 Si\n0.610419 0.166083 0.085928 Si\n0.166083 0.610419 0.085928 Si\n0.389581 0.833917 0.914072 Si\n0.844692 0.618761 0.155782 Si\n0.381239 0.155308 0.844218 Si\n0.155308 0.381239 0.844218 Si\n0.618761 0.844692 0.155782 Si\n0.715318 0.487860 0.546947 Si\n0.512140 0.284682 0.453053 Si\n0.284682 0.512140 0.453053 Si\n0.487860 0.715318 0.546947 Si\n0.746068 0.253932 0.000000 O\n0.253932 0.746068 0.000000 O\n0.793868 0.508006 0.041389 O\n0.491994 0.206132 0.958611 O\n0.206132 0.491994 0.958611 O\n0.508006 0.793868 0.041389 O\n0.005594 0.651022 0.092658 O\n0.348978 0.994406 0.907342 O\n0.994406 0.348978 0.907342 O\n0.651022 0.005594 0.092658 O\n0.239487 0.239487 0.884383 O\n0.760513 0.760513 0.115617 O\n0.351672 0.648328 0.500000 O\n0.648328 0.351672 0.500000 O\n0.594607 0.594607 0.608130 O\n0.405393 0.405393 0.391870 O\n0.559075 0.818190 0.371385 O\n0.181810 0.440925 0.628615 O\n0.440925 0.181810 0.628615 O\n0.818190 0.559075 0.371385 O\n0.445161 0.803752 0.710213 O\n0.196248 0.554839 0.289787 O\n0.554839 0.196248 0.289787 O\n0.803752 0.445161 0.710213 O\n",
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"elements": [
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"density": 1.658786551774615,
"density_atomic": 0.04987715314500076,
"volume": 721.773351725635,
"volume_molar": 12.073946446968785,
"formula_full": "Si12 O24",
"formula_reduced": "SiO2",
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"energy": -301.16972894,
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"spacegroup": 12
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{
"id": "mp-1650409",
"created_at": "2022-09-04T14:42:03.079076Z",
"structure_string": "Ca2 V10 O14\n1.0\n3.114093 -0.000387 0.000057\n-1.557719 5.072951 0.000208\n0.000322 0.000847 18.014029\nCa V O\n2 10 14\ndirect\n0.789694 0.579580 0.750734 Ca\n0.210502 0.420421 0.250710 Ca\n0.725906 0.451809 0.429006 V\n0.274181 0.548246 0.929020 V\n0.459834 0.919906 0.149732 V\n0.540075 0.080053 0.649778 V\n0.002973 0.005845 0.497978 V\n0.996952 0.994134 0.997986 V\n0.275109 0.549901 0.574428 V\n0.724620 0.450030 0.074426 V\n0.540227 0.080406 0.848861 V\n0.459871 0.919654 0.348817 V\n0.460029 0.919985 0.749350 O\n0.540118 0.080021 0.249309 O\n0.630172 0.260432 0.960444 O\n0.367702 0.735811 0.041213 O\n0.369814 0.739563 0.460425 O\n0.632169 0.264158 0.541215 O\n0.168279 0.336544 0.828965 O\n0.833740 0.666686 0.172898 O\n0.831819 0.663505 0.328929 O\n0.166500 0.333297 0.672922 O\n0.912577 0.824958 0.887545 O\n0.084771 0.170822 0.108885 O\n0.087510 0.175058 0.387520 O\n0.914858 0.829174 0.608903 O\n",
"nsites": 26,
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"elements": [
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"formula_full": "Ca2 V10 O14",
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},
{
"id": "mp-1190390",
"created_at": "2022-09-04T14:42:03.014843Z",
"structure_string": "Ba2 Cl4 O16\n1.0\n0.000000 5.887073 7.385468\n3.719676 0.000000 7.385468\n3.719676 5.887073 0.000000\nBa Cl O\n2 4 16\ndirect\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Ba\n0.945816 0.554184 0.945816 Cl\n0.554184 0.945816 0.554184 Cl\n0.304184 0.695816 0.304184 Cl\n0.695816 0.304184 0.695816 Cl\n0.976218 0.367041 0.066580 O\n0.367041 0.976218 0.590161 O\n0.066580 0.590161 0.976218 O\n0.590161 0.066580 0.367041 O\n0.273782 0.882959 0.183420 O\n0.882959 0.273782 0.659839 O\n0.183420 0.659839 0.273782 O\n0.659839 0.183420 0.882959 O\n0.048490 0.485216 0.703881 O\n0.485216 0.048490 0.762413 O\n0.703881 0.762412 0.048490 O\n0.762413 0.703881 0.485216 O\n0.201510 0.764784 0.546119 O\n0.764784 0.201510 0.487587 O\n0.546119 0.487588 0.201510 O\n0.487588 0.546119 0.764784 O\n",
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"volume": 323.45401780298283,
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"formula_full": "Ba2 Cl4 O16",
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{
"id": "mp-999543",
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"structure_string": "Mn1 Co3\n1.0\n3.502105 0.000000 0.000000\n0.000000 3.502105 0.000000\n0.000000 0.000000 3.502105\nMn Co\n1 3\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n",
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"formula_full": "Mn1 Co3",
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{
"id": "mp-1517407",
"created_at": "2022-09-04T14:42:03.053603Z",
"structure_string": "Sr2 Pr1 Co1 O6\n1.0\n0.000000 -4.141842 -4.141842\n4.141842 0.000000 -4.141842\n4.141842 -4.141842 0.000000\nSr Pr Co O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Co\n0.775868 0.224132 0.224132 O\n0.224132 0.775868 0.775868 O\n0.775868 0.224132 0.775868 O\n0.224132 0.775868 0.224132 O\n0.775868 0.775868 0.224132 O\n0.224132 0.224132 0.775868 O\n",
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{
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"created_at": "2022-09-04T14:42:03.063058Z",
"structure_string": "Li2 Mn4 Ni2 O12\n1.0\n5.041411 0.003348 -0.276707\n-2.573930 4.334888 0.276930\n-0.094742 0.054424 10.423001\nLi Mn Ni O\n2 4 2 12\ndirect\n0.343383 0.843397 0.249913 Li\n0.656618 0.156603 0.750086 Li\n0.169461 0.835363 0.505073 Mn\n0.335362 0.669464 0.994920 Mn\n0.664642 0.330538 0.005084 Mn\n0.830542 0.164646 0.494927 Mn\n0.499995 0.499997 0.499999 Ni\n0.999999 0.000001 0.000001 Ni\n0.515888 0.858714 0.602356 O\n0.641204 0.984093 0.102406 O\n0.358797 0.015906 0.897594 O\n0.834812 0.479736 0.594759 O\n0.484111 0.141283 0.397642 O\n0.824643 0.836632 0.407562 O\n0.020210 0.665061 0.094818 O\n0.979789 0.334938 0.905180 O\n0.663360 0.675340 0.907513 O\n0.175356 0.163366 0.592437 O\n0.336639 0.324658 0.092487 O\n0.165187 0.520263 0.405239 O\n",
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"formula_full": "Li2 Mn4 Ni2 O12",
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"spacegroup": 15
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{
"id": "mp-1222142",
"created_at": "2022-09-04T14:42:03.064394Z",
"structure_string": "Mg3 Zn1 O4\n1.0\n9.894778 -1.512797 0.000000\n9.894778 1.512797 0.000000\n9.663489 0.000000 2.610014\nMg Zn O\n3 1 4\ndirect\n0.249778 0.249778 0.249778 Mg\n0.500000 0.500000 0.500000 Mg\n0.750222 0.750222 0.750222 Mg\n0.000000 0.000000 0.000000 Zn\n0.125071 0.125071 0.125071 O\n0.376517 0.376517 0.376517 O\n0.623483 0.623483 0.623483 O\n0.874929 0.874929 0.874929 O\n",
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"formula_full": "Mg3 Zn1 O4",
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{
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"created_at": "2022-09-04T14:42:03.075269Z",
"structure_string": "Gd2 Ta14 O38\n1.0\n3.134841 -5.429703 0.000000\n3.134841 5.429703 0.000000\n0.000000 0.000000 20.134189\nGd Ta O\n2 14 38\ndirect\n0.666667 0.333333 0.500000 Gd\n0.666667 0.333333 0.000000 Gd\n0.693645 0.026748 0.655557 Ta\n0.693645 0.026748 0.844443 Ta\n0.973252 0.306355 0.155557 Ta\n0.973252 0.306355 0.344443 Ta\n0.693645 0.666897 0.344443 Ta\n0.693645 0.666897 0.155557 Ta\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.973252 0.666897 0.655557 Ta\n0.973252 0.666897 0.844443 Ta\n0.333103 0.306355 0.655557 Ta\n0.333103 0.306355 0.844443 Ta\n0.333103 0.026748 0.344443 Ta\n0.333103 0.026748 0.155557 Ta\n0.333296 0.420257 0.153274 O\n0.333296 0.420257 0.346726 O\n0.375470 0.292925 0.750000 O\n0.579743 0.666704 0.846726 O\n0.579743 0.666704 0.653274 O\n0.375470 0.082545 0.250000 O\n0.333296 0.913039 0.653274 O\n0.333296 0.913039 0.846726 O\n0.707075 0.624530 0.250000 O\n0.666667 0.333333 0.631275 O\n0.666667 0.333333 0.368725 O\n0.666667 0.333333 0.131275 O\n0.666667 0.333333 0.868725 O\n0.917455 0.624530 0.750000 O\n0.579743 0.913039 0.153274 O\n0.579743 0.913039 0.346726 O\n0.707075 0.082545 0.750000 O\n0.762027 0.047859 0.556067 O\n0.762027 0.047859 0.943933 O\n0.086961 0.666704 0.153274 O\n0.086961 0.666704 0.346726 O\n0.917455 0.292925 0.250000 O\n0.952141 0.237973 0.056067 O\n0.952141 0.237973 0.443933 O\n0.086961 0.420257 0.653274 O\n0.086961 0.420257 0.846726 O\n0.762027 0.714168 0.056067 O\n0.762027 0.714168 0.443933 O\n0.000000 0.000000 0.833316 O\n0.000000 0.000000 0.166684 O\n0.000000 0.000000 0.333316 O\n0.000000 0.000000 0.666684 O\n0.952141 0.714168 0.943933 O\n0.952141 0.714168 0.556067 O\n0.285832 0.237973 0.943933 O\n0.285832 0.237973 0.556067 O\n0.285832 0.047859 0.443933 O\n0.285832 0.047859 0.056067 O\n",
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"elements": [
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"chemical_system": "Gd-O-Ta",
"density": 8.372118618196032,
"density_atomic": 0.07878400060208385,
"volume": 685.4183538195659,
"volume_molar": 7.643862604053536,
"formula_full": "Gd2 Ta14 O38",
"formula_reduced": "GdTa7O19",
"formula_anonymous": "AB7C19",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.984000Z",
"spacegroup": 188
},
{
"id": "mp-770939",
"created_at": "2022-09-04T14:42:03.144243Z",
"structure_string": "Li12 Fe4 As4 C4 O28\n1.0\n0.228209 6.622266 5.136885\n0.250748 -6.596158 5.102488\n8.660472 -0.013662 0.488435\nLi Fe As C O\n12 4 4 4 28\ndirect\n0.519141 0.268770 0.096795 Li\n0.019039 0.768755 0.096673 Li\n0.480864 0.731250 0.903232 Li\n0.980916 0.231205 0.903325 Li\n0.137182 0.119296 0.267326 Li\n0.637096 0.619191 0.267360 Li\n0.365664 0.887654 0.269645 Li\n0.865571 0.387848 0.269858 Li\n0.634465 0.112324 0.730309 Li\n0.134495 0.612153 0.730104 Li\n0.862834 0.880614 0.732761 Li\n0.363000 0.380746 0.732756 Li\n0.268660 0.518486 0.319053 Fe\n0.731322 0.481525 0.680773 Fe\n0.768778 0.018631 0.319141 Fe\n0.231236 0.981446 0.680925 Fe\n0.486140 0.235895 0.414576 As\n0.986138 0.735963 0.414524 As\n0.513848 0.764123 0.585415 As\n0.013899 0.264076 0.585477 As\n0.712359 0.961596 0.027965 C\n0.212462 0.461481 0.027913 C\n0.287596 0.038413 0.972068 C\n0.787486 0.538473 0.972066 C\n0.319202 0.068933 0.113923 O\n0.819076 0.568951 0.113937 O\n0.680778 0.931069 0.886101 O\n0.180892 0.430978 0.886046 O\n0.832713 0.083327 0.058244 O\n0.332731 0.583281 0.058219 O\n0.167284 0.916641 0.941782 O\n0.667228 0.416668 0.941749 O\n0.621538 0.868496 0.143993 O\n0.121678 0.368316 0.143916 O\n0.378367 0.131558 0.856036 O\n0.878243 0.631686 0.856074 O\n0.316211 0.066419 0.437857 O\n0.816137 0.566562 0.437771 O\n0.683780 0.933602 0.562159 O\n0.183894 0.433470 0.562170 O\n0.460567 0.712303 0.405154 O\n0.960617 0.212400 0.405177 O\n0.539461 0.287673 0.594833 O\n0.039410 0.787610 0.594828 O\n0.447355 0.393238 0.294267 O\n0.947473 0.893358 0.294237 O\n0.641406 0.196140 0.294037 O\n0.141287 0.696002 0.294008 O\n0.358590 0.803903 0.705959 O\n0.858722 0.304039 0.705963 O\n0.552665 0.606804 0.705718 O\n0.052503 0.106663 0.705799 O\n",
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],
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"formula_full": "Li12 Fe4 As4 C4 O28",
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"formula_anonymous": "ABCD3E7",
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"updated_at": "2021-11-28T01:35:32.307000Z",
"spacegroup": 11
}
]
}