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{
"id": "mp-1018053",
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"structure_string": "In2 Cu2\n1.0\n2.088796 -3.617901 0.000000\n2.088796 3.617901 0.000000\n0.000000 0.000000 5.083965\nIn Cu\n2 2\ndirect\n0.333333 0.666667 0.250000 In\n0.666667 0.333333 0.750000 In\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n",
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{
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"structure_string": "Zn8 Bi8\n1.0\n6.586263 0.000000 0.000000\n0.000000 8.135980 0.000000\n0.000000 0.000000 8.468178\nZn Bi\n8 8\ndirect\n0.459278 0.104811 0.875151 Zn\n0.959278 0.395189 0.124849 Zn\n0.540722 0.604811 0.624849 Zn\n0.040722 0.895189 0.375151 Zn\n0.540722 0.895189 0.124849 Zn\n0.040722 0.604811 0.875151 Zn\n0.459278 0.395189 0.375151 Zn\n0.959278 0.104811 0.624849 Zn\n0.145635 0.086516 0.112711 Bi\n0.645635 0.413484 0.887289 Bi\n0.854365 0.586516 0.387289 Bi\n0.354365 0.913484 0.612711 Bi\n0.854365 0.913484 0.887289 Bi\n0.354365 0.586516 0.112711 Bi\n0.145635 0.413484 0.612711 Bi\n0.645635 0.086516 0.387289 Bi\n",
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{
"id": "mp-1182388",
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"structure_string": "Ba2 V4 P4 H16 O28\n1.0\n5.006949 0.000000 -5.024300\n0.000000 14.013462 0.000000\n-0.360124 0.000000 9.684931\nBa V P H O\n2 4 4 16 28\ndirect\n0.421618 0.713223 0.425107 Ba\n0.421618 0.286777 0.925107 Ba\n0.015227 0.555293 0.626727 V\n0.015227 0.444707 0.126727 V\n0.549315 0.999114 0.822607 V\n0.549315 0.000886 0.322607 V\n0.494212 0.508219 0.646347 P\n0.494212 0.491781 0.146347 P\n0.999647 0.963782 0.328426 P\n0.999647 0.036218 0.828426 P\n0.800941 0.708454 0.402376 H\n0.800941 0.291546 0.902376 H\n0.854719 0.812606 0.314113 H\n0.854719 0.187394 0.814113 H\n0.602882 0.696164 0.158769 H\n0.602882 0.303836 0.658769 H\n0.546324 0.700802 0.859772 H\n0.546324 0.299198 0.359772 H\n0.833878 0.649720 0.000176 H\n0.833878 0.350280 0.500176 H\n0.172547 0.600702 0.961276 H\n0.172547 0.399298 0.461276 H\n0.200406 0.854983 0.701752 H\n0.200406 0.145017 0.201752 H\n0.326312 0.915341 0.901096 H\n0.326312 0.084659 0.401096 H\n0.964083 0.681177 0.619879 O\n0.964083 0.318823 0.119879 O\n0.676298 0.553519 0.635235 O\n0.676298 0.446481 0.135235 O\n0.654613 0.550330 0.337822 O\n0.654613 0.449670 0.837822 O\n0.308547 0.575948 0.966984 O\n0.308547 0.424052 0.466984 O\n0.283087 0.577236 0.599380 O\n0.283087 0.422764 0.099380 O\n0.085688 0.431358 0.673787 O\n0.085688 0.568642 0.173787 O\n0.291367 0.007189 0.505545 O\n0.291367 0.992811 0.005545 O\n0.803456 0.979498 0.816471 O\n0.803456 0.020502 0.316471 O\n0.892835 0.968817 0.123230 O\n0.892835 0.031183 0.623230 O\n0.364566 0.887966 0.825914 O\n0.364566 0.112034 0.325914 O\n0.667673 0.742782 0.261051 O\n0.667673 0.257218 0.761051 O\n0.735425 0.711718 0.929967 O\n0.735425 0.288282 0.429967 O\n0.035043 0.856245 0.395320 O\n0.035043 0.143755 0.895320 O\n0.482690 0.105834 0.846868 O\n0.482690 0.894166 0.346868 O\n",
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"spacegroup": 7
},
{
"id": "mp-1178812",
"created_at": "2022-09-04T14:40:39.276047Z",
"structure_string": "Zn4 S4 O22\n1.0\n7.324741 0.000000 0.000000\n-1.172014 8.946815 0.000000\n-1.355618 -0.500398 9.278491\nZn S O\n4 4 22\ndirect\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.507383 0.506463 0.730646 Zn\n0.492617 0.493537 0.269354 Zn\n0.744423 0.612765 0.033818 S\n0.255577 0.387235 0.966182 S\n0.367534 0.709854 0.482614 S\n0.632466 0.290146 0.517386 S\n0.362389 0.260108 0.970999 O\n0.637611 0.739892 0.029001 O\n0.291810 0.490103 0.846476 O\n0.708190 0.509897 0.153524 O\n0.719945 0.522942 0.892088 O\n0.280055 0.477058 0.107912 O\n0.467922 0.688839 0.632441 O\n0.532078 0.311161 0.367559 O\n0.502651 0.313239 0.626907 O\n0.497349 0.686761 0.373093 O\n0.775574 0.445989 0.555766 O\n0.224426 0.554011 0.444234 O\n0.301439 0.896932 0.898162 O\n0.698561 0.103068 0.101838 O\n0.097774 0.168268 0.498243 O\n0.902226 0.831732 0.501757 O\n0.751102 0.985795 0.784054 O\n0.248898 0.014205 0.215946 O\n0.959355 0.760601 0.604858 O\n0.040645 0.239399 0.395142 O\n0.918398 0.996825 0.832817 O\n0.081602 0.003175 0.167183 O\n",
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"elements": [
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],
"chemical_system": "O-S-Zn",
"density": 2.026032086395516,
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"volume": 608.0483031393126,
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"formula_full": "Zn4 S4 O22",
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"energy": -152.98675487,
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},
{
"id": "mp-1245345",
"created_at": "2022-09-04T14:40:39.529366Z",
"structure_string": "Mn12 Cd32 N36\n1.0\n7.014177 0.000000 -0.471757\n0.000000 10.488721 0.000000\n-6.034821 0.000000 17.897482\nMn Cd N\n12 32 36\ndirect\n0.504755 0.090179 0.739438 Mn\n0.495245 0.590179 0.760562 Mn\n0.495245 0.909821 0.260562 Mn\n0.504755 0.409821 0.239438 Mn\n0.858133 0.878734 0.591535 Mn\n0.141867 0.378734 0.908465 Mn\n0.141867 0.121266 0.408465 Mn\n0.858133 0.621266 0.091535 Mn\n0.784332 0.391674 0.571632 Mn\n0.215668 0.891674 0.928368 Mn\n0.215668 0.608326 0.428368 Mn\n0.784332 0.108326 0.071632 Mn\n0.566229 0.924914 0.124759 Cd\n0.433771 0.424914 0.375241 Cd\n0.433771 0.075086 0.875241 Cd\n0.566229 0.575086 0.624759 Cd\n0.572020 0.110025 0.579017 Cd\n0.427980 0.610025 0.920983 Cd\n0.427980 0.889975 0.420983 Cd\n0.572020 0.389975 0.079017 Cd\n0.826555 0.830253 0.761029 Cd\n0.173445 0.330253 0.738971 Cd\n0.173445 0.169746 0.238971 Cd\n0.826555 0.669747 0.261029 Cd\n0.672577 0.358583 0.733448 Cd\n0.327423 0.858583 0.766552 Cd\n0.327423 0.641417 0.266552 Cd\n0.672577 0.141417 0.233448 Cd\n0.673444 0.337044 0.904945 Cd\n0.326556 0.837044 0.595055 Cd\n0.326556 0.662956 0.095055 Cd\n0.673444 0.162956 0.404945 Cd\n0.021031 0.119735 0.858661 Cd\n0.978969 0.619735 0.641339 Cd\n0.978969 0.880265 0.141339 Cd\n0.021031 0.380265 0.358661 Cd\n0.023056 0.108166 0.586203 Cd\n0.976944 0.608166 0.913797 Cd\n0.976944 0.891834 0.413797 Cd\n0.023056 0.391834 0.086203 Cd\n0.223607 0.359140 0.540673 Cd\n0.776393 0.859140 0.959327 Cd\n0.776393 0.640860 0.459327 Cd\n0.223607 0.140860 0.040673 Cd\n0.590611 0.330131 0.601625 N\n0.409389 0.830131 0.898375 N\n0.409389 0.669869 0.398375 N\n0.590611 0.169869 0.101625 N\n0.477600 0.230024 0.786687 N\n0.522400 0.730024 0.713313 N\n0.522400 0.769976 0.213313 N\n0.477600 0.269976 0.286687 N\n0.720863 0.074054 0.978720 N\n0.279137 0.574054 0.521280 N\n0.279137 0.925946 0.021280 N\n0.720863 0.425946 0.478720 N\n0.596396 0.884690 0.556742 N\n0.403604 0.384690 0.943258 N\n0.403604 0.115310 0.443258 N\n0.596396 0.615310 0.056742 N\n0.739215 0.034839 0.773760 N\n0.260785 0.534839 0.726240 N\n0.260785 0.965161 0.226240 N\n0.739215 0.465161 0.273760 N\n0.029497 0.321769 0.612544 N\n0.970503 0.821769 0.887456 N\n0.970503 0.678231 0.387456 N\n0.029497 0.178231 0.112544 N\n0.001809 0.323924 0.814188 N\n0.998191 0.823924 0.685812 N\n0.998191 0.676076 0.185812 N\n0.001809 0.176076 0.314188 N\n0.025897 0.182605 0.467794 N\n0.974103 0.682605 0.032206 N\n0.974103 0.817395 0.532206 N\n0.025897 0.317395 0.967794 N\n0.359959 0.051842 0.646075 N\n0.640041 0.551842 0.853925 N\n0.640041 0.948158 0.353925 N\n0.359959 0.448158 0.146075 N\n",
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"formula_full": "Mn12 Cd32 N36",
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"spacegroup": 14
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{
"id": "mp-1097187",
"created_at": "2022-09-04T14:40:39.606950Z",
"structure_string": "Li2 Mg1 Zn1\n1.0\n-5.650745 5.804599 7.990925\n5.650745 -5.804599 7.990925\n5.650745 5.804599 -7.990925\nLi Mg Zn\n2 1 1\ndirect\n0.261001 0.000000 0.261001 Li\n0.738999 0.000000 0.738999 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Zn\n",
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"formula_full": "Li2 Mg1 Zn1",
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{
"id": "mp-849513",
"created_at": "2022-09-04T14:40:39.648015Z",
"structure_string": "Fe4 Sb2 P6 O24\n1.0\n7.712082 -4.345020 0.000000\n7.712082 4.345020 0.000000\n5.264080 0.000000 7.116521\nFe Sb P O\n4 2 6 24\ndirect\n0.850845 0.850845 0.850845 Fe\n0.649155 0.649155 0.649155 Fe\n0.350845 0.350845 0.350845 Fe\n0.149155 0.149155 0.149155 Fe\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.540739 0.959261 0.250000 P\n0.250000 0.540739 0.959261 P\n0.959261 0.250000 0.540739 P\n0.040739 0.750000 0.459261 P\n0.750000 0.459261 0.040739 P\n0.459261 0.040739 0.750000 P\n0.492938 0.883773 0.697278 O\n0.883773 0.697278 0.492938 O\n0.733224 0.940006 0.082923 O\n0.697278 0.492938 0.883773 O\n0.383773 0.992938 0.197278 O\n0.559994 0.766776 0.417077 O\n0.082923 0.733224 0.940006 O\n0.417077 0.559994 0.766776 O\n0.007062 0.802722 0.616227 O\n0.766776 0.417077 0.559994 O\n0.059994 0.917077 0.266776 O\n0.802722 0.616227 0.007062 O\n0.197278 0.383773 0.992938 O\n0.940006 0.082923 0.733224 O\n0.233224 0.582923 0.440006 O\n0.992938 0.197278 0.383773 O\n0.582923 0.440006 0.233224 O\n0.917077 0.266776 0.059994 O\n0.440006 0.233224 0.582923 O\n0.616227 0.007062 0.802722 O\n0.302722 0.507062 0.116227 O\n0.266776 0.059994 0.917077 O\n0.116227 0.302722 0.507062 O\n0.507062 0.116227 0.302722 O\n",
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{
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"structure_string": "Ho12 Ge5 S28\n1.0\n9.818766 0.000000 0.000000\n-4.907119 10.254126 0.000000\n-4.907061 -3.788302 9.542301\nHo Ge S\n12 5 28\ndirect\n0.064017 0.932228 0.297503 Ho\n0.592435 0.466261 0.813394 Ho\n0.924762 0.702266 0.576429 Ho\n0.413319 0.182060 0.050214 Ho\n0.401511 0.748782 0.529798 Ho\n0.869940 0.233844 0.996886 Ho\n0.916228 0.038316 0.694154 Ho\n0.430840 0.570306 0.202498 Ho\n0.086484 0.317680 0.453607 Ho\n0.586005 0.805951 0.929083 Ho\n0.635368 0.270762 0.499169 Ho\n0.103612 0.757819 0.978910 Ho\n0.412119 0.083709 0.747032 Ge\n0.918676 0.579811 0.251245 Ge\n0.667652 0.001390 0.334133 Ge\n0.169298 0.501531 0.836039 Ge\n0.230796 0.232005 0.231643 Ge\n0.648135 0.245780 0.749434 S\n0.166633 0.733720 0.261347 S\n0.304155 0.212877 0.781973 S\n0.803361 0.698994 0.296252 S\n0.532197 0.045829 0.946239 S\n0.028823 0.545502 0.452247 S\n0.586314 0.008644 0.488749 S\n0.088842 0.507673 0.992769 S\n0.942744 0.039682 0.456660 S\n0.443219 0.539738 0.962729 S\n0.718405 0.203093 0.298972 S\n0.218632 0.699728 0.797721 S\n0.225107 0.891288 0.557883 S\n0.724544 0.390650 0.057856 S\n0.977666 0.302494 0.652160 S\n0.476182 0.817921 0.135456 S\n0.314938 0.224037 0.460816 S\n0.833997 0.735307 0.001583 S\n0.083080 0.915397 0.818720 S\n0.533274 0.389583 0.296568 S\n0.688679 0.950146 0.782165 S\n0.177513 0.417349 0.270601 S\n0.645918 0.743636 0.482421 S\n0.151667 0.240132 0.994583 S\n0.915435 0.072826 0.160892 S\n0.401708 0.564418 0.662203 S\n0.283904 0.037505 0.195284 S\n0.792865 0.532329 0.694980 S\n",
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{
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"structure_string": "Li4 Mn12 O24\n1.0\n5.851290 0.000000 0.000000\n-2.816384 5.967494 0.000000\n-0.193585 -2.577814 12.920772\nLi Mn O\n4 12 24\ndirect\n0.586629 0.677167 0.821849 Li\n0.579785 0.178951 0.321127 Li\n0.240721 0.488428 0.008127 Li\n0.749747 0.991857 0.512503 Li\n0.008757 0.518645 0.507809 Mn\n0.167934 0.337124 0.670258 Mn\n0.993571 0.995261 0.998884 Mn\n0.169739 0.833888 0.166206 Mn\n0.668068 0.337052 0.669525 Mn\n0.829782 0.165648 0.830915 Mn\n0.669592 0.834664 0.166603 Mn\n0.836548 0.667419 0.332835 Mn\n0.320441 0.140482 0.825036 Mn\n0.322422 0.637381 0.324975 Mn\n0.495585 0.496787 0.503153 Mn\n0.508751 0.026556 0.006096 Mn\n0.517342 0.543864 0.668745 O\n0.655436 0.294257 0.515749 O\n0.522952 0.046894 0.171094 O\n0.020097 0.549252 0.657661 O\n0.639741 0.798759 0.015485 O\n0.122987 0.287137 0.521976 O\n0.190622 0.368835 0.821683 O\n0.019489 0.041782 0.151973 O\n0.317242 0.126815 0.673914 O\n0.153638 0.795622 0.016525 O\n0.194773 0.864759 0.316102 O\n0.712361 0.391687 0.815403 O\n0.317871 0.621808 0.161231 O\n0.815418 0.123547 0.676543 O\n0.870914 0.223405 0.982453 O\n0.687490 0.874800 0.316489 O\n0.934000 0.931597 0.850569 O\n0.819160 0.626187 0.179750 O\n0.859006 0.725821 0.483344 O\n0.334768 0.208278 0.982357 O\n0.961169 0.448072 0.355048 O\n0.491469 0.954075 0.835724 O\n0.361188 0.708309 0.494363 O\n0.492736 0.448506 0.338675 O\n",
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