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{
"id": "mp-1200105",
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"structure_string": "K6 Ta4 Cu6 Se16\n1.0\n0.000000 -5.738735 0.000000\n10.612494 -2.869367 -6.292792\n10.712092 -2.869367 8.868738\nK Ta Cu Se\n6 4 6 16\ndirect\n0.730272 0.711381 0.905525 K\n0.347178 0.788619 0.594475 K\n0.269728 0.288619 0.094475 K\n0.652822 0.211381 0.405525 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.157703 0.469925 0.779368 Ta\n0.406996 0.030075 0.720632 Ta\n0.842297 0.530075 0.220632 Ta\n0.593004 0.969925 0.279368 Ta\n0.277216 0.250000 0.750000 Cu\n0.722784 0.750000 0.250000 Cu\n0.904784 0.035100 0.719130 Cu\n0.659014 0.464900 0.780870 Cu\n0.095216 0.964900 0.280870 Cu\n0.340986 0.535100 0.219130 Cu\n0.953237 0.304618 0.875855 Se\n0.133710 0.195382 0.624145 Se\n0.046763 0.695382 0.124145 Se\n0.866290 0.804618 0.375855 Se\n0.486602 0.416330 0.657433 Se\n0.560365 0.083670 0.842567 Se\n0.513398 0.583670 0.342567 Se\n0.439635 0.916330 0.157433 Se\n0.872492 0.629394 0.686188 Se\n0.188074 0.870606 0.813812 Se\n0.127508 0.370606 0.313812 Se\n0.811926 0.129394 0.186188 Se\n0.741104 0.970077 0.607290 Se\n0.318472 0.529923 0.892710 Se\n0.258896 0.029923 0.392710 Se\n0.681528 0.470077 0.107290 Se\n",
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{
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"structure_string": "P4 H24 Br2 N14\n1.0\n6.092792 0.000000 0.000000\n-0.089577 7.530648 0.000000\n-2.827448 -3.651538 10.336147\nP H Br N\n4 24 2 14\ndirect\n0.225122 0.310897 0.065936 P\n0.403792 0.640988 0.299210 P\n0.596208 0.359012 0.700790 P\n0.774878 0.689103 0.934064 P\n0.098928 0.742782 0.878315 H\n0.192150 0.155444 0.847768 H\n0.377667 0.356163 0.909141 H\n0.248099 0.477436 0.656643 H\n0.246071 0.261972 0.547439 H\n0.224646 0.643738 0.458051 H\n0.180017 0.427872 0.340086 H\n0.214496 0.910953 0.322629 H\n0.504074 0.831498 0.818971 H\n0.155013 0.666512 0.008765 H\n0.500128 0.045131 0.666743 H\n0.245708 0.024863 0.096457 H\n0.754292 0.975137 0.903543 H\n0.499872 0.954869 0.333257 H\n0.844987 0.333488 0.991235 H\n0.495926 0.168502 0.181029 H\n0.785504 0.089047 0.677371 H\n0.819983 0.572128 0.659914 H\n0.775354 0.356262 0.541949 H\n0.753929 0.738028 0.452561 H\n0.751901 0.522564 0.343357 H\n0.622333 0.643837 0.090859 H\n0.807850 0.844556 0.152232 H\n0.901072 0.257218 0.121685 H\n0.127125 0.837617 0.673162 Br\n0.872875 0.162383 0.326838 Br\n0.052806 0.740762 0.959261 N\n0.245379 0.283058 0.919561 N\n0.320071 0.353297 0.638342 N\n0.222800 0.568851 0.364433 N\n0.372578 0.865016 0.332612 N\n0.647266 0.484242 0.851081 N\n0.675333 0.840900 0.862077 N\n0.324667 0.159100 0.137923 N\n0.352734 0.515758 0.148919 N\n0.627422 0.134984 0.667388 N\n0.777200 0.431149 0.635567 N\n0.679929 0.646703 0.361658 N\n0.754621 0.716942 0.080439 N\n0.947194 0.259238 0.040739 N\n",
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"formula_full": "P4 H24 Br2 N14",
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{
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"structure_string": "Ca12 W4 Cl8 O20\n1.0\n5.683230 0.000000 0.000000\n0.000000 11.293487 0.000000\n0.000000 0.000000 11.940389\nCa W Cl O\n12 4 8 20\ndirect\n0.750000 0.834782 0.860405 Ca\n0.250000 0.165218 0.139595 Ca\n0.750000 0.665218 0.360405 Ca\n0.750000 0.329945 0.832816 Ca\n0.250000 0.919778 0.340893 Ca\n0.250000 0.829945 0.667184 Ca\n0.750000 0.419778 0.159107 Ca\n0.250000 0.580222 0.840893 Ca\n0.250000 0.334782 0.639595 Ca\n0.750000 0.080222 0.659107 Ca\n0.750000 0.170055 0.332816 Ca\n0.250000 0.670055 0.167184 Ca\n0.250000 0.415014 0.307634 W\n0.250000 0.084986 0.807634 W\n0.750000 0.915014 0.192366 W\n0.750000 0.584986 0.692366 W\n0.250000 0.715510 0.466826 Cl\n0.750000 0.284490 0.533174 Cl\n0.250000 0.083936 0.522869 Cl\n0.250000 0.416064 0.022869 Cl\n0.750000 0.215510 0.033174 Cl\n0.750000 0.916064 0.477131 Cl\n0.250000 0.784490 0.966826 Cl\n0.750000 0.583936 0.977131 Cl\n0.750000 0.590854 0.543762 O\n0.250000 0.090854 0.956238 O\n0.983003 0.032711 0.236113 O\n0.516997 0.032711 0.236113 O\n0.478383 0.299862 0.258249 O\n0.250000 0.409146 0.456238 O\n0.516997 0.467289 0.736113 O\n0.483003 0.967289 0.763887 O\n0.750000 0.909146 0.043762 O\n0.478383 0.200138 0.758249 O\n0.016997 0.967289 0.763887 O\n0.521617 0.700138 0.741751 O\n0.021617 0.299862 0.258249 O\n0.521617 0.799862 0.241751 O\n0.021617 0.200138 0.758249 O\n0.978383 0.700138 0.741751 O\n0.983003 0.467289 0.736113 O\n0.978383 0.799862 0.241751 O\n0.016997 0.532711 0.263887 O\n0.483003 0.532711 0.263887 O\n",
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"formula_full": "Ca12 W4 Cl8 O20",
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{
"id": "mp-559949",
"created_at": "2022-09-04T14:46:52.048816Z",
"structure_string": "Zn12 B8 O24\n1.0\n2.542098 12.273346 0.000000\n-2.542098 12.273346 0.000000\n0.000000 1.976933 8.251751\nZn B O\n12 8 24\ndirect\n0.555160 0.189295 0.629398 Zn\n0.442845 0.809276 0.869663 Zn\n0.098821 0.480651 0.461967 Zn\n0.127675 0.772184 0.424208 Zn\n0.480651 0.098821 0.961967 Zn\n0.900220 0.516785 0.037737 Zn\n0.809276 0.442845 0.369663 Zn\n0.772184 0.127675 0.924208 Zn\n0.516785 0.900220 0.537737 Zn\n0.189295 0.555160 0.129398 Zn\n0.219957 0.875180 0.574653 Zn\n0.875180 0.219957 0.074653 Zn\n0.392108 0.736102 0.211763 B\n0.626931 0.996735 0.269846 B\n0.000411 0.372698 0.729699 B\n0.612981 0.254015 0.286826 B\n0.254015 0.612981 0.786826 B\n0.996735 0.626931 0.769846 B\n0.372698 0.000411 0.229699 B\n0.736102 0.392108 0.711763 B\n0.490536 0.670342 0.708184 O\n0.893643 0.263093 0.569113 O\n0.836459 0.489251 0.869905 O\n0.334471 0.501710 0.289031 O\n0.096861 0.469804 0.909293 O\n0.828765 0.241002 0.850689 O\n0.241002 0.828765 0.350689 O\n0.096948 0.268443 0.229386 O\n0.160667 0.510439 0.629418 O\n0.529263 0.900763 0.090085 O\n0.510439 0.160667 0.129418 O\n0.670342 0.490536 0.208184 O\n0.263093 0.893643 0.069113 O\n0.501710 0.334471 0.789031 O\n0.902539 0.728816 0.270366 O\n0.489251 0.836459 0.369905 O\n0.096955 0.739880 0.929604 O\n0.766985 0.158276 0.148915 O\n0.728816 0.902539 0.770366 O\n0.268443 0.096948 0.729386 O\n0.158276 0.766985 0.648915 O\n0.469804 0.096861 0.409293 O\n0.900763 0.529263 0.590085 O\n0.739880 0.096955 0.429604 O\n",
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{
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"structure_string": "Pr6 Ru2 O14\n1.0\n3.755439 -5.539598 0.000000\n3.755439 5.539598 0.000000\n0.000000 0.000000 7.655521\nPr Ru O\n6 2 14\ndirect\n0.470564 0.911083 0.750000 Pr\n0.529436 0.088917 0.250000 Pr\n0.911083 0.470564 0.750000 Pr\n0.088917 0.529436 0.250000 Pr\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.581350 0.581350 0.750000 O\n0.418650 0.418650 0.250000 O\n0.840967 0.103854 0.750000 O\n0.159033 0.896146 0.250000 O\n0.103854 0.840967 0.750000 O\n0.896146 0.159033 0.250000 O\n0.440461 0.190476 0.960340 O\n0.559539 0.809524 0.460340 O\n0.190476 0.440461 0.960340 O\n0.809524 0.559539 0.460340 O\n0.440461 0.190476 0.539660 O\n0.559539 0.809524 0.039660 O\n0.809524 0.559539 0.039660 O\n0.190476 0.440461 0.539660 O\n",
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{
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"structure_string": "Ba4 Er2 Ga2 Te10\n1.0\n2.261864 -10.233648 0.000000\n2.261864 10.233648 0.000000\n0.000000 0.000000 14.365201\nBa Er Ga Te\n4 2 2 10\ndirect\n0.127867 0.872133 0.819499 Ba\n0.872133 0.127867 0.319499 Ba\n0.121029 0.878971 0.182245 Ba\n0.878971 0.121029 0.682245 Ba\n0.205323 0.794677 0.519730 Er\n0.794677 0.205323 0.019730 Er\n0.440507 0.559493 0.924387 Ga\n0.559493 0.440507 0.424387 Ga\n0.351594 0.648406 0.502342 Te\n0.648406 0.351594 0.002342 Te\n0.295842 0.704158 0.162560 Te\n0.704158 0.295842 0.662560 Te\n0.312549 0.687451 0.867325 Te\n0.687451 0.312549 0.367325 Te\n0.501757 0.498243 0.763410 Te\n0.498243 0.501757 0.263410 Te\n0.046319 0.953681 0.533144 Te\n0.953681 0.046319 0.033144 Te\n",
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{
"id": "mp-1202552",
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"structure_string": "As16 H24 C12 O12\n1.0\n7.842186 0.000000 0.000000\n-0.196433 12.047977 0.000000\n-0.116455 -5.825772 10.719203\nAs H C O\n16 24 12 12\ndirect\n0.859073 0.369379 0.219226 As\n0.140927 0.630621 0.780774 As\n0.171811 0.363908 0.402462 As\n0.828189 0.636092 0.597538 As\n0.169275 0.142917 0.106480 As\n0.830725 0.857083 0.893520 As\n0.870545 0.119580 0.286514 As\n0.129455 0.880420 0.713486 As\n0.571582 0.805410 0.153067 As\n0.428418 0.194590 0.846933 As\n0.262000 0.597493 0.112284 As\n0.738000 0.402507 0.887716 As\n0.223916 0.884006 0.345886 As\n0.776084 0.115994 0.654114 As\n0.519562 0.706801 0.375840 As\n0.480438 0.293199 0.624160 As\n0.927745 0.194536 0.000963 H\n0.072255 0.805464 0.999037 H\n0.087392 0.316239 0.055647 H\n0.912608 0.683761 0.944353 H\n0.940049 0.298904 0.505169 H\n0.059951 0.701096 0.494831 H\n0.104828 0.186185 0.452205 H\n0.895172 0.813815 0.547795 H\n0.660868 0.182123 0.168474 H\n0.339132 0.817877 0.831526 H\n0.656086 0.291341 0.329697 H\n0.343914 0.708659 0.670303 H\n0.331697 0.961057 0.198699 H\n0.668303 0.038943 0.801301 H\n0.471742 0.012836 0.331173 H\n0.528258 0.987164 0.668827 H\n0.477929 0.490877 0.183724 H\n0.522071 0.509123 0.816276 H\n0.293830 0.532069 0.279593 H\n0.706170 0.467931 0.720407 H\n0.761566 0.688504 0.231405 H\n0.238434 0.311496 0.768595 H\n0.738137 0.847813 0.348155 H\n0.261863 0.152187 0.651845 H\n0.009048 0.256286 0.081899 C\n0.990952 0.743714 0.918101 C\n0.021014 0.242073 0.425560 C\n0.978986 0.757927 0.574440 C\n0.741678 0.240225 0.251239 C\n0.258322 0.759775 0.748761 C\n0.401011 0.930708 0.258384 C\n0.598989 0.069292 0.741616 C\n0.389034 0.566967 0.236867 C\n0.610966 0.433033 0.763133 C\n0.667918 0.762711 0.279398 C\n0.332082 0.237289 0.720602 C\n0.014481 0.440399 0.350660 O\n0.985519 0.559601 0.649340 O\n0.271260 0.255816 0.255076 O\n0.728740 0.744184 0.744924 O\n0.020457 0.057509 0.155670 O\n0.979543 0.942491 0.844330 O\n0.430545 0.665907 0.060225 O\n0.569455 0.334093 0.939775 O\n0.140399 0.735611 0.217878 O\n0.859601 0.264389 0.782122 O\n0.359121 0.831999 0.434202 O\n0.640879 0.168001 0.565798 O\n",
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{
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"structure_string": "Ce1 B2 Ru3\n1.0\n2.774477 -4.805535 0.000000\n2.774477 4.805535 0.000000\n0.000000 0.000000 3.011900\nCe B Ru\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.333333 0.666667 0.000000 B\n0.666667 0.333333 0.000000 B\n0.500000 0.000000 0.500000 Ru\n0.500000 0.500000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n",
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