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{
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{
"id": "mp-542964",
"created_at": "2022-09-04T14:39:08.799520Z",
"structure_string": "Eu4 Tm8 Se16\n1.0\n4.085469 0.000000 0.000000\n0.000000 12.459132 0.000000\n0.000000 0.000000 14.785880\nEu Tm Se\n4 8 16\ndirect\n0.750000 0.740327 0.834305 Eu\n0.250000 0.259673 0.165695 Eu\n0.750000 0.240327 0.665695 Eu\n0.250000 0.759673 0.334305 Eu\n0.750000 0.082785 0.402362 Tm\n0.250000 0.917215 0.597638 Tm\n0.750000 0.582785 0.097638 Tm\n0.250000 0.417215 0.902362 Tm\n0.750000 0.062505 0.889226 Tm\n0.250000 0.937495 0.110774 Tm\n0.750000 0.562505 0.610774 Tm\n0.250000 0.437495 0.389226 Tm\n0.750000 0.294334 0.327544 Se\n0.250000 0.705666 0.672456 Se\n0.750000 0.794334 0.172456 Se\n0.250000 0.205666 0.827544 Se\n0.750000 0.369484 0.030949 Se\n0.250000 0.630516 0.969051 Se\n0.750000 0.869484 0.469051 Se\n0.250000 0.130516 0.530949 Se\n0.750000 0.973346 0.715593 Se\n0.250000 0.026654 0.284407 Se\n0.750000 0.473346 0.784407 Se\n0.250000 0.526654 0.215593 Se\n0.750000 0.091444 0.077758 Se\n0.250000 0.908556 0.922242 Se\n0.750000 0.591444 0.422242 Se\n0.250000 0.408556 0.577758 Se\n",
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{
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"structure_string": "Li8 Fe4 P4 C4 O28\n1.0\n5.092034 -0.000030 0.143230\n0.314691 6.401654 8.547636\n0.314769 -6.401523 8.547535\nLi Fe P C O\n8 4 4 4 28\ndirect\n0.785143 0.400238 0.387664 Li\n0.785145 0.900238 0.887664 Li\n0.214858 0.599763 0.612335 Li\n0.214856 0.099763 0.112335 Li\n0.214851 0.362335 0.849765 Li\n0.214849 0.862336 0.349765 Li\n0.785151 0.637666 0.150234 Li\n0.785153 0.137664 0.650234 Li\n0.786071 0.051643 0.301524 Fe\n0.213931 0.948357 0.698476 Fe\n0.786257 0.551741 0.801414 Fe\n0.213707 0.448264 0.198604 Fe\n0.727364 0.337154 0.087115 P\n0.727389 0.837145 0.587125 P\n0.272634 0.662845 0.912884 P\n0.272612 0.162854 0.412874 P\n0.742878 0.404896 0.654899 C\n0.742899 0.904894 0.154895 C\n0.257125 0.595104 0.345101 C\n0.257103 0.095105 0.845105 C\n0.973860 0.434917 0.684920 O\n0.973859 0.934912 0.184915 O\n0.026141 0.565082 0.315079 O\n0.026142 0.065087 0.815084 O\n0.457883 0.541976 0.291978 O\n0.457903 0.041979 0.791982 O\n0.542119 0.458022 0.708023 O\n0.542099 0.958020 0.208018 O\n0.169072 0.579019 0.829011 O\n0.169076 0.079023 0.329011 O\n0.830930 0.420980 0.170989 O\n0.830926 0.920977 0.670989 O\n0.420620 0.347324 0.097341 O\n0.420627 0.847307 0.597330 O\n0.579380 0.652676 0.902659 O\n0.579374 0.152693 0.402669 O\n0.713886 0.832033 0.082034 O\n0.713894 0.332034 0.582033 O\n0.286115 0.167965 0.917966 O\n0.286106 0.667965 0.417967 O\n0.171984 0.805986 0.863024 O\n0.171990 0.305987 0.363023 O\n0.171887 0.613040 0.055982 O\n0.171891 0.113050 0.555976 O\n0.828114 0.386960 0.944018 O\n0.828109 0.886950 0.444023 O\n0.828017 0.194013 0.136975 O\n0.828011 0.694012 0.636976 O\n",
"nsites": 48,
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"elements": [
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"P",
"C",
"O"
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"density": 2.6811661902134105,
"density_atomic": 0.08622610623415237,
"volume": 556.67595460768,
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"formula_full": "Li8 Fe4 P4 C4 O28",
"formula_reduced": "Li2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -355.93784661,
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"spacegroup": 11
},
{
"id": "mp-1221922",
"created_at": "2022-09-04T14:39:09.284266Z",
"structure_string": "Mn3 Ni3 Sn2\n1.0\n-3.048976 -3.048976 0.000000\n0.000000 3.048976 -3.048976\n3.036197 -3.036197 -6.085173\nMn Ni Sn\n3 3 2\ndirect\n0.248580 0.497159 0.254261 Mn\n0.751149 0.502297 0.746554 Mn\n0.623040 0.246081 0.130879 Mn\n0.127824 0.255648 0.616528 Ni\n0.877780 0.755560 0.366660 Ni\n0.371299 0.742599 0.886102 Ni\n0.004210 0.008419 0.987371 Sn\n0.496118 0.992236 0.511646 Sn\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Mn-Ni-Sn",
"density": 8.49685822202352,
"density_atomic": 0.07078403304455107,
"volume": 113.0198387391242,
"volume_molar": 8.507767219493836,
"formula_full": "Mn3 Ni3 Sn2",
"formula_reduced": "Mn3Ni3Sn2",
"formula_anonymous": "A2B3C3",
"energy": -53.15828043,
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{
"id": "mp-1205236",
"created_at": "2022-09-04T14:39:09.287809Z",
"structure_string": "V4 Zn4 Pb4 O20\n1.0\n6.232608 0.000000 0.000000\n0.000000 6.609261 0.000000\n0.000000 0.000000 15.232489\nV Zn Pb O\n4 4 4 20\ndirect\n0.750000 0.312748 0.256835 V\n0.750000 0.812748 0.243165 V\n0.250000 0.687252 0.743165 V\n0.250000 0.187252 0.756835 V\n0.750000 0.479997 0.435743 Zn\n0.750000 0.979997 0.064257 Zn\n0.250000 0.520003 0.564257 Zn\n0.250000 0.020003 0.935743 Zn\n0.750000 0.359785 0.820713 Pb\n0.750000 0.859785 0.679287 Pb\n0.250000 0.640215 0.179287 Pb\n0.250000 0.140215 0.320713 Pb\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.750000 0.200446 0.357269 O\n0.750000 0.700446 0.142731 O\n0.250000 0.799554 0.642731 O\n0.250000 0.299554 0.857269 O\n0.750000 0.093557 0.183236 O\n0.750000 0.593557 0.316764 O\n0.250000 0.906443 0.816764 O\n0.250000 0.406443 0.683236 O\n0.471566 0.373996 0.233376 O\n0.028434 0.873996 0.266624 O\n0.971566 0.626004 0.766624 O\n0.528434 0.126004 0.733376 O\n0.528434 0.626004 0.766624 O\n0.971566 0.126004 0.733376 O\n0.028434 0.373996 0.233376 O\n0.471566 0.873996 0.266624 O\n",
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"elements": [
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"Pb",
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],
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"density": 4.271792623636706,
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"volume": 627.4708985365321,
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"formula_full": "V4 Zn4 Pb4 O20",
"formula_reduced": "VZnPbO5",
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"updated_at": "2021-11-28T01:34:32.587000Z",
"spacegroup": 62
},
{
"id": "mp-1190002",
"created_at": "2022-09-04T14:39:08.833465Z",
"structure_string": "Pr4 Co6 Ge10\n1.0\n5.988405 5.687472 0.000000\n-5.988405 5.687472 0.000000\n0.000000 2.975659 5.090613\nPr Co Ge\n4 6 10\ndirect\n0.871192 0.598082 0.765226 Pr\n0.401918 0.128808 0.734774 Pr\n0.128808 0.401918 0.234774 Pr\n0.598082 0.871192 0.265226 Pr\n0.260163 0.536077 0.614304 Co\n0.463923 0.739837 0.885696 Co\n0.739837 0.463923 0.385696 Co\n0.536077 0.260163 0.114304 Co\n0.002634 0.997366 0.750000 Co\n0.997365 0.002635 0.250000 Co\n0.067112 0.257547 0.834842 Ge\n0.742453 0.932888 0.665158 Ge\n0.932888 0.742453 0.165158 Ge\n0.257547 0.067112 0.334842 Ge\n0.222771 0.777229 0.750000 Ge\n0.777229 0.222771 0.250000 Ge\n0.505200 0.494800 0.750000 Ge\n0.494800 0.505200 0.250000 Ge\n0.769074 0.230926 0.750000 Ge\n0.230926 0.769074 0.250000 Ge\n",
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"formula_full": "Pr4 Co6 Ge10",
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{
"id": "mp-1220961",
"created_at": "2022-09-04T14:39:07.741855Z",
"structure_string": "Na4 Pd4 F12\n1.0\n-0.018599 -0.045756 -6.797827\n-0.001625 -6.902732 -0.046276\n-6.354800 -3.438625 2.077338\nNa Pd F\n4 4 12\ndirect\n0.504636 0.759721 0.001785 Na\n0.495364 0.240279 0.998215 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.522849 0.739828 0.530579 Pd\n0.477151 0.260172 0.469421 Pd\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.828293 0.720534 0.573007 F\n0.171707 0.279466 0.426993 F\n0.600664 0.577886 0.842943 F\n0.399336 0.422114 0.157057 F\n0.461602 0.890289 0.220957 F\n0.538398 0.109711 0.779043 F\n0.112089 0.864628 0.847838 F\n0.115883 0.279291 0.865847 F\n0.887911 0.135372 0.152162 F\n0.884117 0.720709 0.134153 F\n0.220469 0.753224 0.508325 F\n0.779531 0.246776 0.491675 F\n",
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{
"id": "mp-776390",
"created_at": "2022-09-04T14:39:07.480866Z",
"structure_string": "Li4 Nb2 V3 Ni3 O16\n1.0\n5.942105 -0.015847 -0.018811\n-2.984807 5.166322 -0.003327\n-0.031542 -0.024675 9.710340\nLi Nb V Ni O\n4 2 3 3 16\ndirect\n0.323226 0.661420 0.898409 Li\n0.004320 0.000287 0.987917 Li\n0.006361 0.002233 0.494554 Li\n0.664597 0.334163 0.403727 Li\n0.330654 0.664048 0.501528 Nb\n0.695818 0.348152 0.987402 Nb\n0.188345 0.843015 0.220293 V\n0.185863 0.346911 0.218790 V\n0.349868 0.174003 0.726362 V\n0.663669 0.831909 0.207583 Ni\n0.825349 0.659337 0.711731 Ni\n0.825139 0.165523 0.711731 Ni\n0.173896 0.832913 0.591630 O\n0.038833 0.520199 0.335342 O\n0.305266 0.652968 0.104985 O\n0.011193 0.006726 0.304991 O\n0.019544 0.009630 0.799090 O\n0.173371 0.339670 0.591860 O\n0.465884 0.964137 0.337757 O\n0.464236 0.502312 0.337997 O\n0.330347 0.164959 0.102932 O\n0.666114 0.832551 0.583801 O\n0.503424 0.468728 0.850256 O\n0.503300 0.033578 0.849820 O\n0.631566 0.315825 0.608250 O\n0.845193 0.669753 0.096015 O\n0.957647 0.478885 0.847681 O\n0.846977 0.176466 0.095406 O\n",
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"elements": [
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"formula_full": "Li4 Nb2 V3 Ni3 O16",
"formula_reduced": "Li4Nb2V3Ni3O16",
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"spacegroup": 8
},
{
"id": "mp-1076172",
"created_at": "2022-09-04T14:39:09.316822Z",
"structure_string": "La28 Sm4 Mn16 Fe16 O80\n1.0\n-0.006804 0.001334 11.075855\n11.855805 0.002749 -0.006997\n-5.920659 15.898421 -5.532324\nLa Sm Mn Fe O\n28 4 16 16 80\ndirect\n0.300012 0.065028 0.110417 La\n0.302127 0.065130 0.609296 La\n0.302376 0.565599 0.609933 La\n0.802226 0.065790 0.609774 La\n0.801483 0.564858 0.108773 La\n0.802409 0.565488 0.609979 La\n0.193016 0.433494 0.389651 La\n0.191606 0.436120 0.892119 La\n0.191531 0.933923 0.388485 La\n0.192460 0.935249 0.890268 La\n0.693060 0.434375 0.389836 La\n0.692186 0.934171 0.389732 La\n0.691635 0.935075 0.890721 La\n0.051786 0.294249 0.110030 La\n0.052267 0.294764 0.609911 La\n0.052256 0.794273 0.609605 La\n0.554111 0.292939 0.109799 La\n0.553003 0.295316 0.611430 La\n0.548738 0.794276 0.110228 La\n0.552578 0.793662 0.609584 La\n0.442850 0.205722 0.389968 La\n0.445452 0.207066 0.890576 La\n0.440967 0.705038 0.388443 La\n0.441296 0.704660 0.890335 La\n0.941519 0.204365 0.388294 La\n0.940378 0.206766 0.890435 La\n0.942017 0.705324 0.388998 La\n0.941341 0.705028 0.890944 La\n0.297633 0.567889 0.108983 Sm\n0.799721 0.065543 0.108317 Sm\n0.691054 0.433440 0.891815 Sm\n0.050652 0.793234 0.109213 Sm\n0.105285 0.094991 0.247693 Mn\n0.110130 0.099177 0.751046 Mn\n0.110043 0.598010 0.248297 Mn\n0.108968 0.596969 0.750466 Mn\n0.610566 0.096252 0.249015 Mn\n0.609618 0.098580 0.750347 Mn\n0.605936 0.596881 0.248097 Mn\n0.610040 0.596936 0.751949 Mn\n0.358697 0.403613 0.248266 Mn\n0.360965 0.402526 0.750911 Mn\n0.355887 0.900769 0.248485 Mn\n0.359581 0.903005 0.750409 Mn\n0.859266 0.401262 0.248988 Mn\n0.857628 0.402890 0.751582 Mn\n0.859600 0.901917 0.247076 Mn\n0.859548 0.902924 0.750817 Mn\n0.005204 0.999280 0.001391 Fe\n0.004914 0.000004 0.499503 Fe\n0.005357 0.501641 0.001411 Fe\n0.005279 0.499731 0.499656 Fe\n0.505567 0.999796 0.000630 Fe\n0.504560 0.999933 0.499685 Fe\n0.505375 0.500621 0.000818 Fe\n0.505310 0.499981 0.499919 Fe\n0.256866 0.252096 0.001593 Fe\n0.254952 0.249462 0.499647 Fe\n0.254188 0.751158 0.000958 Fe\n0.255186 0.749951 0.499795 Fe\n0.756049 0.249200 0.000491 Fe\n0.754963 0.249872 0.499896 Fe\n0.755733 0.750074 0.001128 Fe\n0.754641 0.749873 0.499514 Fe\n0.114729 0.116720 0.477195 O\n0.114917 0.119105 0.978096 O\n0.114994 0.617130 0.477437 O\n0.114294 0.621647 0.981466 O\n0.614815 0.116756 0.477399 O\n0.616514 0.116886 0.978522 O\n0.615343 0.617380 0.478427 O\n0.614748 0.614317 0.975622 O\n0.141130 0.388067 0.025320 O\n0.137559 0.382299 0.521687 O\n0.135208 0.882213 0.026390 O\n0.136854 0.882200 0.520764 O\n0.636523 0.380424 0.019853 O\n0.637109 0.381871 0.521684 O\n0.639183 0.884786 0.024303 O\n0.637119 0.882574 0.521538 O\n0.364879 0.110606 0.477963 O\n0.366761 0.111498 0.978680 O\n0.365516 0.611032 0.478014 O\n0.363551 0.610748 0.979403 O\n0.865310 0.111278 0.478354 O\n0.864896 0.108695 0.979894 O\n0.865477 0.610953 0.477875 O\n0.860542 0.605781 0.974766 O\n0.387834 0.395211 0.026099 O\n0.387308 0.388696 0.520939 O\n0.385131 0.889644 0.021772 O\n0.387506 0.889124 0.521981 O\n0.886228 0.388109 0.020069 O\n0.887554 0.389362 0.521770 O\n0.889351 0.892132 0.028913 O\n0.886625 0.888806 0.520635 O\n0.098661 0.119186 0.139727 O\n0.095227 0.116481 0.639256 O\n0.103595 0.619889 0.139213 O\n0.095442 0.616369 0.639429 O\n0.605697 0.115698 0.139614 O\n0.595624 0.117028 0.639100 O\n0.601035 0.617926 0.139198 O\n0.596208 0.615228 0.640307 O\n0.455603 0.384337 0.359756 O\n0.465744 0.384286 0.860749 O\n0.453002 0.883378 0.360219 O\n0.455606 0.882793 0.861202 O\n0.955865 0.382941 0.360464 O\n0.959341 0.384018 0.861676 O\n0.956102 0.883793 0.359125 O\n0.957296 0.883741 0.861935 O\n0.349148 0.270592 0.139834 O\n0.346566 0.272989 0.639376 O\n0.348454 0.770119 0.139546 O\n0.345336 0.773083 0.639343 O\n0.845334 0.269707 0.138670 O\n0.843648 0.273806 0.639898 O\n0.857313 0.769687 0.139474 O\n0.845758 0.773303 0.639506 O\n0.203859 0.224567 0.359282 O\n0.210159 0.229323 0.861552 O\n0.206397 0.727501 0.360199 O\n0.205678 0.727481 0.861232 O\n0.706472 0.226781 0.360277 O\n0.706868 0.229463 0.861080 O\n0.703533 0.726120 0.359721 O\n0.707046 0.729434 0.861723 O\n0.419177 0.070581 0.249893 O\n0.418438 0.072786 0.750295 O\n0.411779 0.573016 0.244371 O\n0.417505 0.572764 0.750099 O\n0.911566 0.072499 0.244495 O\n0.918296 0.073047 0.750550 O\n0.919369 0.571030 0.249167 O\n0.917272 0.571870 0.750459 O\n0.168068 0.428222 0.249972 O\n0.169499 0.427768 0.750828 O\n0.161690 0.922854 0.244349 O\n0.168014 0.928407 0.750288 O\n0.667850 0.428280 0.249731 O\n0.667650 0.427669 0.755877 O\n0.669032 0.926444 0.249727 O\n0.668025 0.928438 0.750020 O\n",
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"elements": [
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],
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"volume_molar": 8.731850422390023,
"formula_full": "La28 Sm4 Mn16 Fe16 O80",
"formula_reduced": "La7SmMn4(FeO5)4",
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"updated_at": "2021-11-28T01:34:33.686000Z",
"spacegroup": 1
},
{
"id": "mp-1238818",
"created_at": "2022-09-04T14:39:09.338528Z",
"structure_string": "Ti6\n1.0\n-1.464038 -2.535788 0.000000\n-1.464039 2.535788 0.000000\n0.000000 0.000000 -28.087341\nTi\n6\ndirect\n0.666667 0.333333 0.704382 Ti\n0.333333 0.666667 0.626464 Ti\n0.666667 0.333333 0.540896 Ti\n0.333333 0.666667 0.459104 Ti\n0.666667 0.333333 0.373536 Ti\n0.333333 0.666667 0.295618 Ti\n",
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{
"id": "mp-1079839",
"created_at": "2022-09-04T14:39:09.339802Z",
"structure_string": "Ba2 Gd1 Mo1 O6\n1.0\n6.042211 0.000000 0.000000\n-0.070501 6.053429 0.000000\n-2.981399 -3.025346 4.319797\nBa Gd Mo O\n2 1 1 6\ndirect\n0.253282 0.751691 0.502665 Ba\n0.746718 0.248309 0.497335 Ba\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.000000 Mo\n0.723704 0.734774 0.473645 O\n0.276296 0.265226 0.526355 O\n0.758929 0.286926 0.008942 O\n0.241071 0.713074 0.991058 O\n0.713376 0.759968 0.013044 O\n0.286624 0.240032 0.986956 O\n",
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"formula_full": "Ba2 Gd1 Mo1 O6",
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{
"id": "mp-1094065",
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"structure_string": "Sr2 Co2 O5\n1.0\n5.600331 0.000000 0.000000\n0.000000 5.600331 0.000000\n0.000000 0.000000 3.708674\nSr Co O\n2 2 5\ndirect\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.728746 0.271254 0.500000 O\n0.271254 0.728746 0.500000 O\n0.000000 0.000000 0.000000 O\n0.728746 0.728746 0.500000 O\n0.271254 0.271254 0.500000 O\n",
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],
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"volume": 116.31776584257881,
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"formula_full": "Sr2 Co2 O5",
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{
"id": "mp-865554",
"created_at": "2022-09-04T14:39:14.321157Z",
"structure_string": "Mn2 V1 Ge1\n1.0\n0.000000 2.883153 2.883153\n2.883153 0.000000 2.883153\n2.883153 2.883153 0.000000\nMn V Ge\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 Mn\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 Ge\n",
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"density": 8.08768132768982,
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"volume": 47.93282930943805,
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"formula_full": "Mn2 V1 Ge1",
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}
]
}