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{
"id": "mp-1218084",
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{
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"structure_string": "V3 H5 O8\n1.0\n1.552893 9.696144 0.000000\n-1.552893 9.696144 0.000000\n0.000000 1.190439 4.661511\nV H O\n3 5 8\ndirect\n0.001252 0.001252 0.481546 V\n0.819259 0.819259 0.377698 V\n0.179513 0.179513 0.622840 V\n0.583153 0.583153 0.097382 H\n0.495338 0.495338 0.957337 H\n0.413213 0.413213 0.905765 H\n0.311592 0.311592 0.925717 H\n0.688563 0.688563 0.072186 H\n0.530336 0.530336 0.200765 O\n0.467866 0.467866 0.794258 O\n0.906098 0.906098 0.419394 O\n0.092864 0.092864 0.577354 O\n0.339106 0.339106 0.080082 O\n0.662743 0.662743 0.912402 O\n0.716999 0.716999 0.357156 O\n0.282702 0.282702 0.640385 O\n",
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{
"id": "mp-1216727",
"created_at": "2022-09-04T14:43:05.688336Z",
"structure_string": "Tl9 Sn1 Te6\n1.0\n-4.510954 4.510954 6.630790\n4.510954 -4.510954 6.630790\n4.510954 4.510954 -6.630790\nTl Sn Te\n9 1 6\ndirect\n0.803578 0.009364 0.500902 Tl\n0.508462 0.302676 0.499098 Tl\n0.302676 0.803578 0.794214 Tl\n0.009364 0.508462 0.205786 Tl\n0.196422 0.990636 0.499098 Tl\n0.491538 0.697324 0.500902 Tl\n0.697324 0.196422 0.205786 Tl\n0.990636 0.491538 0.794214 Tl\n0.500000 0.500000 0.000000 Tl\n0.000000 0.000000 0.000000 Sn\n0.850518 0.671032 0.521550 Te\n0.149482 0.328968 0.478450 Te\n0.328968 0.850518 0.179486 Te\n0.671032 0.149482 0.820514 Te\n0.760305 0.760305 0.000000 Te\n0.239695 0.239695 0.000000 Te\n",
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"density": 8.380227820618364,
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"volume": 539.7119847688051,
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"formula_full": "Tl9 Sn1 Te6",
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{
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"structure_string": "Sc1 Ga1 Ni2\n1.0\n0.000000 3.021256 3.021256\n3.021256 0.000000 3.021256\n3.021256 3.021256 0.000000\nSc Ga Ni\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750000 0.750000 Ni\n",
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{
"id": "mp-1228648",
"created_at": "2022-09-04T14:43:05.983958Z",
"structure_string": "Ca24 Mg8 B16 C8 O73\n1.0\n7.437477 -7.440449 0.000000\n7.437477 7.440449 0.000000\n0.000000 0.000000 14.873844\nCa Mg B C O\n24 8 16 8 73\ndirect\n0.000000 0.500000 0.012034 Ca\n0.500000 0.000000 0.512168 Ca\n0.762081 0.737736 0.250047 Ca\n0.262264 0.237919 0.749953 Ca\n0.237869 0.737908 0.249947 Ca\n0.737908 0.237869 0.750053 Ca\n0.000000 0.000000 0.238028 Ca\n0.500000 0.500000 0.737854 Ca\n0.737830 0.262170 0.500000 Ca\n0.237697 0.762303 0.000000 Ca\n0.262181 0.262181 0.500000 Ca\n0.761970 0.761970 0.000000 Ca\n0.000000 0.500000 0.487832 Ca\n0.500000 0.000000 0.987966 Ca\n0.762131 0.262092 0.249947 Ca\n0.262092 0.762131 0.750053 Ca\n0.000000 0.000000 0.761972 Ca\n0.500000 0.500000 0.262146 Ca\n0.737819 0.737819 0.500000 Ca\n0.238030 0.238030 0.000000 Ca\n0.237919 0.262264 0.250047 Ca\n0.737736 0.762081 0.749953 Ca\n0.262170 0.737830 0.500000 Ca\n0.762303 0.237697 0.000000 Ca\n0.000200 0.750129 0.124799 Mg\n0.500007 0.250000 0.625013 Mg\n0.750000 0.499993 0.374987 Mg\n0.249871 0.999800 0.875201 Mg\n0.250000 0.500007 0.374987 Mg\n0.750129 0.000200 0.875201 Mg\n0.999800 0.249871 0.124799 Mg\n0.499993 0.750000 0.625013 Mg\n0.999319 0.181945 0.909373 B\n0.499996 0.683009 0.408497 B\n0.999985 0.316984 0.341523 B\n0.499994 0.816982 0.841513 B\n0.316991 0.500004 0.591503 B\n0.818055 0.000681 0.090627 B\n0.683016 0.000015 0.658477 B\n0.183018 0.500006 0.158487 B\n0.683009 0.499996 0.591503 B\n0.181945 0.999319 0.090627 B\n0.316984 0.999985 0.658477 B\n0.816982 0.499994 0.158487 B\n0.000681 0.818055 0.909373 B\n0.500004 0.316991 0.408497 B\n0.000015 0.683016 0.341523 B\n0.500006 0.183018 0.841513 B\n0.999972 0.750018 0.624979 C\n0.500021 0.249976 0.124897 C\n0.249982 0.000028 0.375021 C\n0.750024 0.499979 0.875103 C\n0.750018 0.999972 0.375021 C\n0.249976 0.500021 0.875103 C\n0.000028 0.249982 0.624979 C\n0.499979 0.750024 0.124897 C\n0.061428 0.688519 0.563534 O\n0.561318 0.188804 0.063563 O\n0.877080 0.749974 0.624970 O\n0.377071 0.250175 0.125039 O\n0.061414 0.811505 0.686321 O\n0.561429 0.311536 0.186528 O\n0.311481 0.938572 0.436466 O\n0.811196 0.438682 0.936437 O\n0.250026 0.122920 0.375030 O\n0.749825 0.622929 0.874961 O\n0.188495 0.938586 0.313679 O\n0.688464 0.438571 0.813472 O\n0.688519 0.061428 0.436466 O\n0.188804 0.561318 0.936437 O\n0.749974 0.877080 0.375030 O\n0.250175 0.377071 0.874961 O\n0.811505 0.061414 0.313679 O\n0.311536 0.561429 0.813472 O\n0.938572 0.311481 0.563534 O\n0.438682 0.811196 0.063563 O\n0.122920 0.250026 0.624970 O\n0.622929 0.749825 0.125039 O\n0.938586 0.188495 0.686321 O\n0.438571 0.688464 0.186528 O\n0.000000 0.000000 0.000000 O\n0.991612 0.739078 0.984491 O\n0.491894 0.241358 0.485080 O\n0.359813 0.389664 0.633363 O\n0.859022 0.889544 0.133808 O\n0.648262 0.381562 0.625255 O\n0.149842 0.881049 0.126401 O\n0.991883 0.758630 0.264947 O\n0.491904 0.258713 0.764874 O\n0.648255 0.118438 0.624685 O\n0.148320 0.618411 0.124772 O\n0.359820 0.110347 0.616588 O\n0.859735 0.610399 0.116709 O\n0.758642 0.508106 0.514920 O\n0.260922 0.008388 0.015509 O\n0.110456 0.140978 0.866192 O\n0.610336 0.640187 0.366637 O\n0.118951 0.850158 0.873599 O\n0.618438 0.351738 0.374745 O\n0.241370 0.008117 0.735053 O\n0.741287 0.508096 0.235126 O\n0.881562 0.351745 0.375315 O\n0.381589 0.851680 0.875228 O\n0.889653 0.640180 0.383412 O\n0.389601 0.140265 0.883291 O\n0.241358 0.491894 0.514920 O\n0.739078 0.991612 0.015509 O\n0.889544 0.859022 0.866192 O\n0.389664 0.359813 0.366637 O\n0.881049 0.149842 0.873599 O\n0.381562 0.648262 0.374745 O\n0.758630 0.991883 0.735053 O\n0.258713 0.491904 0.235126 O\n0.118438 0.648255 0.375315 O\n0.618411 0.148320 0.875228 O\n0.110347 0.359820 0.383412 O\n0.610399 0.859735 0.883291 O\n0.008388 0.260922 0.984491 O\n0.508106 0.758642 0.485080 O\n0.640187 0.610336 0.633363 O\n0.140978 0.110456 0.133808 O\n0.351738 0.618438 0.625255 O\n0.850158 0.118951 0.126401 O\n0.008117 0.241370 0.264947 O\n0.508096 0.741287 0.764874 O\n0.351745 0.881562 0.624685 O\n0.851680 0.381589 0.124772 O\n0.640180 0.889653 0.616588 O\n0.140265 0.389601 0.116709 O\n",
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"formula_full": "Ca24 Mg8 B16 C8 O73",
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{
"id": "mp-1196031",
"created_at": "2022-09-04T14:43:05.495225Z",
"structure_string": "Rb12 Cu12 Cl32 O4\n1.0\n9.606964 0.000000 0.000000\n0.000000 13.394314 0.000000\n0.000000 5.326306 12.460763\nRb Cu Cl O\n12 12 32 4\ndirect\n0.875962 0.202100 0.434978 Rb\n0.375962 0.297900 0.565022 Rb\n0.124038 0.797900 0.565022 Rb\n0.624038 0.702100 0.434978 Rb\n0.604518 0.923804 0.688255 Rb\n0.104518 0.576196 0.311745 Rb\n0.395482 0.076196 0.311745 Rb\n0.895482 0.423804 0.688255 Rb\n0.104210 0.311181 0.069566 Rb\n0.604210 0.188819 0.930434 Rb\n0.895790 0.688819 0.930434 Rb\n0.395790 0.811181 0.069566 Rb\n0.657185 0.362190 0.137264 Cu\n0.157185 0.137810 0.862736 Cu\n0.342815 0.637810 0.862736 Cu\n0.842815 0.862190 0.137264 Cu\n0.657697 0.496176 0.272240 Cu\n0.157697 0.003824 0.727760 Cu\n0.342303 0.503824 0.727760 Cu\n0.842303 0.996176 0.272240 Cu\n0.390885 0.408686 0.234080 Cu\n0.890885 0.091314 0.765920 Cu\n0.609115 0.591314 0.765920 Cu\n0.109115 0.908686 0.234080 Cu\n0.457155 0.551224 0.332712 Cl\n0.957155 0.948776 0.667288 Cl\n0.542845 0.448776 0.667288 Cl\n0.042845 0.051224 0.332712 Cl\n0.462226 0.299586 0.089477 Cl\n0.962226 0.200414 0.910523 Cl\n0.537774 0.700414 0.910523 Cl\n0.037774 0.799586 0.089477 Cl\n0.740441 0.465507 0.896997 Cl\n0.240441 0.034493 0.103003 Cl\n0.259559 0.534493 0.103003 Cl\n0.759559 0.965507 0.896997 Cl\n0.535142 0.276223 0.361161 Cl\n0.035142 0.223777 0.638839 Cl\n0.464858 0.723777 0.638839 Cl\n0.964858 0.776223 0.361161 Cl\n0.843344 0.436388 0.183907 Cl\n0.343344 0.063612 0.816093 Cl\n0.156656 0.563612 0.816093 Cl\n0.656656 0.936388 0.183907 Cl\n0.200692 0.322652 0.323035 Cl\n0.700692 0.177348 0.676965 Cl\n0.799308 0.677348 0.676965 Cl\n0.299308 0.822652 0.323035 Cl\n0.721758 0.717566 0.141761 Cl\n0.221758 0.782434 0.858239 Cl\n0.278242 0.282434 0.858239 Cl\n0.778242 0.217566 0.141761 Cl\n0.794225 0.483725 0.412494 Cl\n0.294225 0.016275 0.587506 Cl\n0.205775 0.516275 0.587506 Cl\n0.705775 0.983725 0.412494 Cl\n0.556454 0.472137 0.161833 O\n0.056454 0.027863 0.838167 O\n0.443546 0.527863 0.838167 O\n0.943546 0.972137 0.161833 O\n",
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{
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"structure_string": "Hf1 Mg14 Co1 O16\n1.0\n8.646522 0.000000 0.000000\n0.000000 8.641580 0.000000\n0.000000 0.000000 4.288648\nHf Mg Co O\n1 14 1 16\ndirect\n0.000000 0.500000 0.000000 Hf\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.233135 0.500000 Mg\n0.000000 0.766865 0.500000 Mg\n0.500000 0.247115 0.500000 Mg\n0.500000 0.752885 0.500000 Mg\n0.247262 0.000000 0.500000 Mg\n0.257760 0.500000 0.500000 Mg\n0.752738 0.000000 0.500000 Mg\n0.742240 0.500000 0.500000 Mg\n0.254244 0.240193 0.000000 Mg\n0.254244 0.759807 0.000000 Mg\n0.745756 0.240193 0.000000 Mg\n0.745756 0.759807 0.000000 Mg\n0.000000 0.000000 0.000000 Co\n0.263926 0.000000 0.000000 O\n0.254344 0.500000 0.000000 O\n0.736074 0.000000 0.000000 O\n0.745656 0.500000 0.000000 O\n0.248113 0.251080 0.500000 O\n0.248113 0.748920 0.500000 O\n0.751887 0.251080 0.500000 O\n0.751887 0.748920 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.262261 0.000000 O\n0.000000 0.737739 0.000000 O\n0.500000 0.252966 0.000000 O\n0.500000 0.747034 0.000000 O\n",
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