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{
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{
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"structure_string": "Li2 Sb1 Pt1\n1.0\n0.000000 3.181399 3.181399\n3.181399 0.000000 3.181399\n3.181399 3.181399 0.000000\nLi Sb Pt\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Pt\n",
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"formula_full": "Li2 Sb1 Pt1",
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},
{
"id": "mp-1220521",
"created_at": "2022-09-04T14:43:05.925847Z",
"structure_string": "Nd2 Co1 Sn4\n1.0\n0.000000 0.000000 4.565882\n4.559413 0.000000 0.000000\n2.279706 8.511017 0.000000\nNd Co Sn\n2 1 4\ndirect\n0.250000 0.906773 0.186455 Nd\n0.750000 0.112429 0.775142 Nd\n0.250000 0.704735 0.590529 Co\n0.250000 0.267654 0.464691 Sn\n0.750000 0.766181 0.467639 Sn\n0.250000 0.559062 0.881877 Sn\n0.750000 0.443166 0.113668 Sn\n",
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"volume": 177.18015391259067,
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"formula_full": "Nd2 Co1 Sn4",
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"updated_at": "2021-11-28T01:36:03.185000Z",
"spacegroup": 38
},
{
"id": "mp-1522977",
"created_at": "2022-09-04T14:43:05.640709Z",
"structure_string": "Ba4 Ca4 Nd4 Bi4 O24\n1.0\n8.656070 0.000000 0.000000\n0.000000 8.689780 0.000000\n0.000000 0.000000 8.669447\nBa Ca Nd Bi O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 -0.000000 Ca\n0.500000 0.000000 -0.000000 Ca\n0.255134 0.250736 0.251763 Nd\n0.744866 0.749264 0.251763 Nd\n0.744866 0.250736 0.748237 Nd\n0.255134 0.749264 0.748237 Nd\n0.743913 0.749067 0.749845 Bi\n0.256087 0.250933 0.749845 Bi\n0.256087 0.749067 0.250155 Bi\n0.743913 0.250933 0.250155 Bi\n0.987449 0.209742 0.277331 O\n0.012551 0.790258 0.277331 O\n0.012551 0.209742 0.722669 O\n0.987449 0.790258 0.722669 O\n0.303493 0.988054 0.199141 O\n0.303493 0.011946 0.800859 O\n0.696507 0.011946 0.199141 O\n0.696507 0.988054 0.800859 O\n0.216965 0.285218 0.990697 O\n0.783035 0.285218 0.009303 O\n0.216965 0.714782 0.009303 O\n0.783035 0.714782 0.990697 O\n0.510449 0.315997 0.205148 O\n0.489551 0.684003 0.205148 O\n0.489551 0.315997 0.794852 O\n0.510449 0.684003 0.794852 O\n0.204524 0.512683 0.310680 O\n0.204524 0.487317 0.689320 O\n0.795476 0.487317 0.310680 O\n0.795476 0.512683 0.689320 O\n0.307582 0.198331 0.513360 O\n0.692418 0.198331 0.486640 O\n0.307582 0.801669 0.486640 O\n0.692418 0.801669 0.513360 O\n",
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"density": 6.3825619301352,
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"formula_full": "Ba4 Ca4 Nd4 Bi4 O24",
"formula_reduced": "BaCaNdBiO6",
"formula_anonymous": "ABCDE6",
"energy": -278.58947988,
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"spacegroup": 16
},
{
"id": "mp-1035833",
"created_at": "2022-09-04T14:43:05.642205Z",
"structure_string": "Mg14 Zn1 Cu1 O16\n1.0\n4.250577 0.000000 0.000000\n0.000000 8.529275 0.000000\n0.000000 0.000000 8.539505\nMg Zn Cu O\n14 1 1 16\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.749279 0.000000 Mg\n0.500000 0.250721 0.000000 Mg\n0.500000 0.749954 0.500000 Mg\n0.500000 0.250046 0.500000 Mg\n0.500000 0.000000 0.750172 Mg\n0.500000 0.500000 0.750904 Mg\n0.500000 0.000000 0.249828 Mg\n0.500000 0.500000 0.249096 Mg\n0.000000 0.749352 0.750849 Mg\n0.000000 0.250648 0.750849 Mg\n0.000000 0.749352 0.249151 Mg\n0.000000 0.250648 0.249151 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.746581 O\n0.000000 0.500000 0.746362 O\n0.000000 0.000000 0.253419 O\n0.000000 0.500000 0.253638 O\n0.500000 0.749916 0.750947 O\n0.500000 0.250084 0.750947 O\n0.500000 0.749916 0.249053 O\n0.500000 0.250084 0.249053 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.751142 0.000000 O\n0.000000 0.248858 0.000000 O\n0.000000 0.749941 0.500000 O\n0.000000 0.250059 0.500000 O\n",
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"elements": [
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],
"chemical_system": "Cu-Mg-O-Zn",
"density": 3.8897654375148383,
"density_atomic": 0.1033611365503487,
"volume": 309.5941189115344,
"volume_molar": 5.826310507979494,
"formula_full": "Mg14 Zn1 Cu1 O16",
"formula_reduced": "Mg14ZnCuO16",
"formula_anonymous": "ABC14D16",
"energy": -197.15471864,
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"updated_at": "2021-11-28T01:35:59.296000Z",
"spacegroup": 47
},
{
"id": "mp-761199",
"created_at": "2022-09-04T14:43:05.650981Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n9.875381 0.000000 0.000000\n0.288791 9.881735 0.000000\n0.603110 0.490011 9.885645\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.049073 0.974952 0.010862 Li\n0.739906 0.140601 0.064829 Li\n0.071154 0.724269 0.137306 Li\n0.562623 0.642521 0.233995 Li\n0.855606 0.942871 0.272025 Li\n0.771075 0.417182 0.364168 Li\n0.360559 0.765182 0.436549 Li\n0.525722 0.450256 0.493129 Li\n0.231695 0.559941 0.640858 Li\n0.456783 0.365763 0.764744 Li\n0.130967 0.051685 0.738073 Li\n0.935819 0.272729 0.846320 Li\n0.019269 0.241050 0.475944 Mn\n0.966654 0.740035 0.527190 Mn\n0.745082 0.752513 0.753074 Mn\n0.761307 0.531681 0.972832 Mn\n0.256349 0.472673 0.031304 V\n0.246670 0.250269 0.252383 V\n0.464727 0.036140 0.250587 V\n0.529443 0.970007 0.748813 V\n0.669592 0.857461 0.052065 P\n0.953006 0.332909 0.141260 P\n0.551200 0.356687 0.172802 P\n0.144986 0.946534 0.326049 P\n0.170214 0.546292 0.352545 P\n0.642520 0.832950 0.448439 P\n0.352299 0.176767 0.549439 P\n0.824260 0.453694 0.646217 P\n0.843262 0.041822 0.670722 P\n0.453623 0.654773 0.827492 P\n0.050304 0.674044 0.857194 P\n0.320736 0.151857 0.953252 P\n0.619318 0.410124 0.035629 O\n0.906108 0.231257 0.043051 O\n0.329021 0.122540 0.112303 O\n0.115021 0.333811 0.120570 O\n0.690629 0.704975 0.089445 O\n0.895547 0.478232 0.106220 O\n0.783585 0.946953 0.092998 O\n0.531200 0.904323 0.117723 O\n0.392060 0.379794 0.167799 O\n0.587271 0.202952 0.185953 O\n0.202324 0.582224 0.198256 O\n0.060526 0.899891 0.211998 O\n0.121408 0.103995 0.327148 O\n0.594070 0.440190 0.289218 O\n0.911062 0.298679 0.290420 O\n0.299560 0.910656 0.312205 O\n0.170981 0.387895 0.377968 O\n0.379296 0.171527 0.388346 O\n0.026699 0.609049 0.386439 O\n0.600585 0.970092 0.377599 O\n0.552974 0.719242 0.407237 O\n0.274321 0.598574 0.444211 O\n0.795670 0.809378 0.412404 O\n0.092220 0.879515 0.464842 O\n0.873472 0.096495 0.526994 O\n0.199907 0.167809 0.587774 O\n0.417438 0.304413 0.592014 O\n0.712419 0.416522 0.556046 O\n0.421604 0.044549 0.610026 O\n0.964621 0.391914 0.607926 O\n0.618471 0.841925 0.607495 O\n0.833990 0.617059 0.623887 O\n0.087464 0.691946 0.703582 O\n0.687432 0.070532 0.711165 O\n0.404895 0.566801 0.718558 O\n0.872424 0.881624 0.676843 O\n0.933030 0.096997 0.774458 O\n0.426444 0.811063 0.796579 O\n0.793924 0.415613 0.798941 O\n0.613493 0.627850 0.828997 O\n0.451617 0.089319 0.883587 O\n0.191941 0.089849 0.911237 O\n0.119456 0.538420 0.906724 O\n0.327531 0.308461 0.921221 O\n0.889297 0.657215 0.880753 O\n0.083849 0.791066 0.942457 O\n0.662111 0.877710 0.891795 O\n0.391969 0.614130 0.968500 O\n",
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"elements": [
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"density": 2.8340657962450932,
"density_atomic": 0.08292737401073318,
"volume": 964.6995452870087,
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"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
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"spacegroup": 1
},
{
"id": "mp-556729",
"created_at": "2022-09-04T14:43:05.652283Z",
"structure_string": "Ba12 Ti34 O80\n1.0\n8.642328 5.016623 0.000000\n-8.642328 5.016623 0.000000\n0.000000 2.980051 18.983807\nBa Ti O\n12 34 80\ndirect\n0.430886 0.863354 0.314952 Ba\n0.560181 0.710674 0.822687 Ba\n0.979239 0.162807 0.555657 Ba\n0.863354 0.430886 0.814952 Ba\n0.569114 0.136646 0.685048 Ba\n0.289326 0.439819 0.677313 Ba\n0.162807 0.979239 0.055657 Ba\n0.020761 0.837193 0.444343 Ba\n0.136646 0.569114 0.185048 Ba\n0.439819 0.289326 0.177313 Ba\n0.837193 0.020761 0.944343 Ba\n0.710674 0.560181 0.322687 Ba\n0.350385 0.708299 0.996502 Ti\n0.130169 0.818153 0.622789 Ti\n0.708299 0.350385 0.496502 Ti\n0.768487 0.619578 0.627787 Ti\n0.163697 0.324835 0.012683 Ti\n0.373101 0.175464 0.360349 Ti\n0.231513 0.380422 0.372213 Ti\n0.818153 0.130169 0.122789 Ti\n0.836303 0.675165 0.987317 Ti\n0.675165 0.836303 0.487317 Ti\n0.626899 0.824536 0.639651 Ti\n0.619578 0.768487 0.127787 Ti\n0.059880 0.940120 0.750000 Ti\n0.253470 0.746530 0.750000 Ti\n0.536194 0.043906 0.872914 Ti\n0.291701 0.649615 0.503498 Ti\n0.940120 0.059880 0.250000 Ti\n0.000000 0.500000 0.000000 Ti\n0.649615 0.291701 0.003498 Ti\n0.181847 0.869831 0.877211 Ti\n0.105561 0.894439 0.250000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.463806 0.956094 0.127086 Ti\n0.175464 0.373101 0.860349 Ti\n0.824536 0.626899 0.139651 Ti\n0.956094 0.463806 0.627086 Ti\n0.746530 0.253470 0.250000 Ti\n0.894439 0.105561 0.750000 Ti\n0.043906 0.536194 0.372914 Ti\n0.500000 0.500000 0.000000 Ti\n0.380422 0.231513 0.872213 Ti\n0.869831 0.181847 0.377211 Ti\n0.324835 0.163697 0.512683 Ti\n0.969632 0.655980 0.575254 O\n0.779061 0.464109 0.683523 O\n0.672281 0.185339 0.930285 O\n0.936601 0.297704 0.691333 O\n0.696554 0.184343 0.449242 O\n0.348848 0.510449 0.439500 O\n0.082349 0.119516 0.700529 O\n0.815657 0.303446 0.050758 O\n0.356709 0.531454 0.947665 O\n0.814661 0.327719 0.569715 O\n0.238913 0.014171 0.318810 O\n0.150582 0.987105 0.557732 O\n0.781520 0.441239 0.196282 O\n0.115796 0.628478 0.682008 O\n0.303446 0.815657 0.550758 O\n0.371522 0.884204 0.817992 O\n0.928679 0.253499 0.191685 O\n0.138201 0.487973 0.566736 O\n0.746501 0.071321 0.308315 O\n0.327719 0.814661 0.069715 O\n0.361139 0.384352 0.815207 O\n0.917651 0.880484 0.299471 O\n0.615648 0.638861 0.684793 O\n0.682548 0.675763 0.940817 O\n0.253499 0.928679 0.691685 O\n0.043478 0.375567 0.939190 O\n0.297704 0.936601 0.191333 O\n0.812255 0.778853 0.066857 O\n0.985829 0.761087 0.181190 O\n0.119516 0.082349 0.200529 O\n0.861799 0.512027 0.433264 O\n0.375567 0.043478 0.439190 O\n0.220939 0.535891 0.316477 O\n0.221147 0.187745 0.433143 O\n0.202047 0.044082 0.819771 O\n0.884204 0.371522 0.317992 O\n0.535891 0.220939 0.816477 O\n0.490788 0.150987 0.554968 O\n0.150987 0.490788 0.054968 O\n0.187745 0.221147 0.933143 O\n0.014171 0.238913 0.818810 O\n0.317452 0.324237 0.059183 O\n0.063399 0.702296 0.308667 O\n0.702296 0.063399 0.808667 O\n0.655980 0.969632 0.075254 O\n0.344020 0.030368 0.924746 O\n0.509212 0.849013 0.445032 O\n0.643291 0.468546 0.052335 O\n0.797953 0.955918 0.180229 O\n0.487973 0.138201 0.066736 O\n0.464109 0.779061 0.183523 O\n0.218480 0.558761 0.803718 O\n0.030368 0.344020 0.424746 O\n0.651152 0.489551 0.560500 O\n0.489551 0.651152 0.060500 O\n0.012895 0.849418 0.942268 O\n0.849418 0.012895 0.442268 O\n0.441239 0.781520 0.696282 O\n0.324237 0.317452 0.559183 O\n0.531454 0.356709 0.447665 O\n0.987105 0.150582 0.057732 O\n0.956522 0.624433 0.060810 O\n0.761087 0.985829 0.681190 O\n0.624433 0.956522 0.560810 O\n0.778853 0.812255 0.566857 O\n0.468546 0.643291 0.552335 O\n0.071321 0.746501 0.808315 O\n0.510449 0.348848 0.939500 O\n0.184343 0.696554 0.949242 O\n0.955918 0.797953 0.680229 O\n0.558761 0.218480 0.303718 O\n0.675763 0.682548 0.440817 O\n0.512027 0.861799 0.933264 O\n0.185339 0.672281 0.430285 O\n0.628478 0.115796 0.182008 O\n0.384352 0.361139 0.315207 O\n0.849013 0.509212 0.945032 O\n0.880484 0.917651 0.799471 O\n0.638861 0.615648 0.184793 O\n0.044082 0.202047 0.319771 O\n",
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"formula_full": "Ba12 Ti34 O80",
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