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{
"id": "mp-865602",
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"structure_string": "Y2 Mg1 Al1\n1.0\n0.000000 3.684479 3.684479\n3.684479 0.000000 3.684479\n3.684479 3.684479 0.000000\nY Mg Al\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Y\n0.250000 0.250000 0.250000 Y\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Al\n",
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{
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"spacegroup": 225
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{
"id": "mp-1235470",
"created_at": "2022-09-04T14:40:08.745326Z",
"structure_string": "Li1 Pr2 Ta2 Cl2 O7\n1.0\n3.927571 -0.000116 -1.007935\n-0.715788 6.421436 -2.787287\n-0.022062 -0.022224 8.067041\nLi Pr Ta Cl O\n1 2 2 2 7\ndirect\n0.500000 0.500000 0.000000 Li\n0.309433 0.844836 0.618960 Pr\n0.690567 0.155164 0.381040 Pr\n0.964558 0.192315 0.929287 Ta\n0.035442 0.807685 0.070713 Ta\n0.679207 0.563027 0.358404 Cl\n0.320793 0.436973 0.641596 Cl\n0.458085 0.185752 0.916358 O\n0.541914 0.814248 0.083642 O\n0.918623 0.850673 0.837310 O\n0.000000 0.500000 0.000000 O\n0.823417 0.067249 0.647023 O\n0.081377 0.149327 0.162690 O\n0.176583 0.932751 0.352977 O\n",
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"elements": [
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],
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"density_atomic": 0.06894745266388348,
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"formula_full": "Li1 Pr2 Ta2 Cl2 O7",
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"spacegroup": 12
},
{
"id": "mp-733538",
"created_at": "2022-09-04T14:40:08.750843Z",
"structure_string": "Te4 Os12 C36 O36\n1.0\n7.370949 10.728240 0.000000\n-7.370949 10.728240 0.000000\n0.000000 7.495926 10.679706\nTe Os C O\n4 12 36 36\ndirect\n0.069753 0.495512 0.188814 Te\n0.504488 0.930247 0.311186 Te\n0.930247 0.504488 0.811186 Te\n0.495512 0.069753 0.688814 Te\n0.935460 0.696524 0.238590 Os\n0.303476 0.064540 0.261410 Os\n0.064540 0.303476 0.761410 Os\n0.696524 0.935460 0.738590 Os\n0.011209 0.702763 0.008237 Os\n0.297237 0.988791 0.491763 Os\n0.988791 0.297237 0.991763 Os\n0.702763 0.011209 0.508237 Os\n0.210266 0.644979 0.101571 Os\n0.355021 0.789734 0.398429 Os\n0.789734 0.355021 0.898429 Os\n0.644979 0.210266 0.601571 Os\n0.875455 0.860866 0.200928 C\n0.139134 0.124545 0.299072 C\n0.124545 0.139134 0.799072 C\n0.860866 0.875455 0.700928 C\n0.788557 0.651353 0.305412 C\n0.348647 0.211443 0.194588 C\n0.211443 0.348647 0.694588 C\n0.651353 0.788557 0.805412 C\n0.930717 0.654693 0.404763 C\n0.345307 0.069283 0.095237 C\n0.069283 0.345307 0.595237 C\n0.654693 0.930717 0.904763 C\n0.959456 0.867576 0.935246 C\n0.132424 0.040544 0.564754 C\n0.040544 0.132424 0.064754 C\n0.867576 0.959456 0.435246 C\n0.878113 0.664764 0.022497 C\n0.335236 0.121887 0.477503 C\n0.121887 0.335236 0.977503 C\n0.664764 0.878113 0.522497 C\n0.117429 0.664976 0.859513 C\n0.335024 0.882571 0.640487 C\n0.882571 0.335024 0.140487 C\n0.664976 0.117429 0.359513 C\n0.267626 0.790372 0.038490 C\n0.209628 0.732374 0.461510 C\n0.732374 0.209628 0.961510 C\n0.790372 0.267626 0.538490 C\n0.340272 0.578313 0.991718 C\n0.421687 0.659728 0.508282 C\n0.659728 0.421687 0.008282 C\n0.578313 0.340272 0.491718 C\n0.276621 0.561798 0.224957 C\n0.438202 0.723379 0.275043 C\n0.723379 0.438202 0.775043 C\n0.561798 0.276621 0.724957 C\n0.837549 0.961827 0.179527 O\n0.038173 0.162451 0.320473 O\n0.162451 0.038173 0.820473 O\n0.961827 0.837549 0.679527 O\n0.700192 0.621620 0.337417 O\n0.378380 0.299808 0.162583 O\n0.299808 0.378380 0.662583 O\n0.621620 0.700192 0.837417 O\n0.913511 0.630619 0.509038 O\n0.369381 0.086489 0.990962 O\n0.086489 0.369381 0.490962 O\n0.630619 0.913511 0.009038 O\n0.923637 0.968151 0.893022 O\n0.031849 0.076363 0.606978 O\n0.076363 0.031849 0.106978 O\n0.968151 0.923637 0.393022 O\n0.790298 0.641026 0.042098 O\n0.358974 0.209702 0.457902 O\n0.209702 0.358974 0.957902 O\n0.641026 0.790298 0.542098 O\n0.174426 0.639264 0.771349 O\n0.360736 0.825574 0.728651 O\n0.825574 0.360736 0.228651 O\n0.639264 0.174426 0.271349 O\n0.315916 0.866718 0.005474 O\n0.133282 0.684084 0.494526 O\n0.684084 0.133282 0.994526 O\n0.866718 0.315916 0.505474 O\n0.413631 0.536004 0.919950 O\n0.463996 0.586369 0.580049 O\n0.586369 0.463996 0.080049 O\n0.536004 0.413631 0.419951 O\n0.307497 0.511326 0.309502 O\n0.488674 0.692503 0.190498 O\n0.692503 0.488674 0.690498 O\n0.511326 0.307497 0.809502 O\n",
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"elements": [
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],
"chemical_system": "C-O-Os-Te",
"density": 3.737365813760576,
"density_atomic": 0.05210045216784482,
"volume": 1689.0448420006524,
"volume_molar": 11.558711123272602,
"formula_full": "Te4 Os12 C36 O36",
"formula_reduced": "TeOs3(CO)9",
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"energy": -732.61235569,
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"spacegroup": 15
},
{
"id": "mp-722900",
"created_at": "2022-09-04T14:40:08.728216Z",
"structure_string": "Ca16 H48 N16 O80\n1.0\n8.887239 0.000000 0.000000\n0.000000 14.182362 0.000000\n0.000000 0.000000 14.641834\nCa H N O\n16 48 16 80\ndirect\n0.485735 0.268387 0.053032 Ca\n0.014265 0.768387 0.946968 Ca\n0.985735 0.731613 0.446968 Ca\n0.514265 0.231613 0.553032 Ca\n0.514265 0.731613 0.946968 Ca\n0.985735 0.231613 0.053032 Ca\n0.014265 0.268387 0.553032 Ca\n0.485735 0.768387 0.446968 Ca\n0.486837 0.271189 0.801348 Ca\n0.013163 0.771189 0.198652 Ca\n0.986837 0.728811 0.698652 Ca\n0.513163 0.228811 0.301348 Ca\n0.513163 0.728811 0.198652 Ca\n0.986837 0.228811 0.801348 Ca\n0.013163 0.271189 0.301348 Ca\n0.486837 0.771189 0.698652 Ca\n0.591572 0.403738 0.191119 H\n0.908428 0.903738 0.808881 H\n0.091572 0.596262 0.308881 H\n0.408428 0.096262 0.691119 H\n0.408428 0.596262 0.808881 H\n0.091572 0.096262 0.191119 H\n0.908428 0.403738 0.691119 H\n0.591572 0.903738 0.308881 H\n0.740182 0.333542 0.179651 H\n0.759818 0.833542 0.820349 H\n0.240182 0.666458 0.320349 H\n0.259818 0.166458 0.679651 H\n0.259818 0.666458 0.820349 H\n0.240182 0.166458 0.179651 H\n0.759818 0.333542 0.679651 H\n0.740182 0.833542 0.320349 H\n0.415222 0.101533 0.162222 H\n0.084778 0.601533 0.837778 H\n0.915222 0.898467 0.337778 H\n0.584778 0.398467 0.662222 H\n0.584778 0.898467 0.837778 H\n0.915222 0.398467 0.162222 H\n0.084778 0.101533 0.662222 H\n0.415222 0.601533 0.337778 H\n0.429038 0.115353 0.925221 H\n0.070962 0.615353 0.074779 H\n0.929038 0.884647 0.574779 H\n0.570962 0.384647 0.425221 H\n0.570962 0.884647 0.074779 H\n0.929038 0.384647 0.925221 H\n0.070962 0.115353 0.425221 H\n0.429038 0.615353 0.574779 H\n0.604038 0.410327 0.927850 H\n0.895962 0.910327 0.072150 H\n0.104038 0.589673 0.572150 H\n0.395962 0.089673 0.427850 H\n0.395962 0.589673 0.072150 H\n0.104038 0.089673 0.927850 H\n0.895962 0.410327 0.427850 H\n0.604038 0.910327 0.572150 H\n0.756010 0.331024 0.925805 H\n0.743990 0.831024 0.074195 H\n0.256010 0.668976 0.574195 H\n0.243990 0.168976 0.425805 H\n0.243990 0.668976 0.074195 H\n0.256010 0.168976 0.925805 H\n0.743990 0.331024 0.425805 H\n0.756010 0.831024 0.574195 H\n0.737798 0.088108 0.055202 N\n0.762202 0.588108 0.944798 N\n0.237798 0.911892 0.444798 N\n0.262202 0.411892 0.555202 N\n0.262202 0.911892 0.944798 N\n0.237798 0.411892 0.055202 N\n0.762202 0.088108 0.555202 N\n0.737798 0.588108 0.444798 N\n0.730498 0.090527 0.810213 N\n0.769502 0.590527 0.189787 N\n0.230498 0.909473 0.689787 N\n0.269502 0.409473 0.310213 N\n0.269502 0.909473 0.189787 N\n0.230498 0.409473 0.810213 N\n0.769502 0.090527 0.310213 N\n0.730498 0.590527 0.689787 N\n0.872249 0.058571 0.062905 O\n0.627751 0.558571 0.937095 O\n0.372249 0.941429 0.437095 O\n0.127751 0.441429 0.562905 O\n0.127751 0.941429 0.937095 O\n0.372249 0.441429 0.062905 O\n0.627751 0.058571 0.562905 O\n0.872249 0.558571 0.437095 O\n0.626817 0.035689 0.054305 O\n0.873183 0.535689 0.945695 O\n0.126817 0.964311 0.445695 O\n0.373183 0.464311 0.554305 O\n0.373183 0.964311 0.945695 O\n0.126817 0.464311 0.054305 O\n0.873183 0.035689 0.554305 O\n0.626817 0.535689 0.445695 O\n0.721188 0.178869 0.047683 O\n0.778812 0.678869 0.952317 O\n0.221188 0.821131 0.452317 O\n0.278812 0.321131 0.547683 O\n0.278812 0.821131 0.952317 O\n0.221188 0.321131 0.047683 O\n0.778812 0.178869 0.547683 O\n0.721188 0.678869 0.452317 O\n0.862337 0.056117 0.813672 O\n0.637663 0.556117 0.186328 O\n0.362337 0.943883 0.686328 O\n0.137663 0.443883 0.313672 O\n0.137663 0.943883 0.186328 O\n0.362337 0.443883 0.813672 O\n0.637663 0.056117 0.313672 O\n0.862337 0.556117 0.686328 O\n0.614413 0.043024 0.819238 O\n0.885587 0.543024 0.180762 O\n0.114413 0.956976 0.680762 O\n0.385587 0.456976 0.319238 O\n0.385587 0.956976 0.180762 O\n0.114413 0.456976 0.819238 O\n0.885587 0.043024 0.319238 O\n0.614413 0.543024 0.680762 O\n0.720982 0.180815 0.796575 O\n0.779018 0.680815 0.203425 O\n0.220982 0.819185 0.703425 O\n0.279018 0.319185 0.296575 O\n0.279018 0.819185 0.203425 O\n0.220982 0.319185 0.796575 O\n0.779018 0.180815 0.296575 O\n0.720982 0.680815 0.703425 O\n0.615594 0.336529 0.184870 O\n0.884406 0.836529 0.815130 O\n0.115594 0.663471 0.315130 O\n0.384406 0.163471 0.684870 O\n0.384406 0.663471 0.815130 O\n0.115594 0.163471 0.184870 O\n0.884406 0.336529 0.684870 O\n0.615594 0.836529 0.315130 O\n0.395080 0.168882 0.171099 O\n0.104920 0.668882 0.828901 O\n0.895080 0.831118 0.328901 O\n0.604920 0.331118 0.671099 O\n0.604920 0.831118 0.828901 O\n0.895080 0.331118 0.171099 O\n0.104920 0.168882 0.671099 O\n0.395080 0.668882 0.328901 O\n0.389920 0.179861 0.926126 O\n0.110080 0.679861 0.073874 O\n0.889920 0.820139 0.573874 O\n0.610080 0.320139 0.426126 O\n0.610080 0.820139 0.073874 O\n0.889920 0.320139 0.926126 O\n0.110080 0.179861 0.426126 O\n0.389920 0.679861 0.573874 O\n0.616102 0.341655 0.925874 O\n0.883898 0.841655 0.074126 O\n0.116102 0.658345 0.574126 O\n0.383898 0.158345 0.425874 O\n0.383898 0.658345 0.074126 O\n0.116102 0.158345 0.925874 O\n0.883898 0.341655 0.425874 O\n0.616102 0.841655 0.574126 O\n",
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"spacegroup": 61
},
{
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"structure_string": "Ba2 Y1 Cu3 O6\n1.0\n3.823912 0.000000 0.000000\n0.000000 3.823912 0.000000\n0.000000 0.000000 13.366575\nBa Y Cu O\n2 1 3 6\ndirect\n0.000000 0.000000 0.652859 Ba\n0.000000 0.000000 0.347141 Ba\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.846632 Cu\n0.500000 0.500000 0.153368 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.709022 O\n0.500000 0.500000 0.290978 O\n0.000000 0.500000 0.499865 O\n0.500000 0.000000 0.500135 O\n0.000000 0.500000 0.919126 O\n0.500000 0.000000 0.080874 O\n",
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{
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"structure_string": "Si18 Sn1\n1.0\n4.924161 1.767159 0.000000\n-4.924161 1.767159 0.000000\n0.000000 0.092208 63.315104\nSi Sn\n18 1\ndirect\n0.655983 0.655983 0.000268 Si\n0.319825 0.990174 0.000473 Si\n0.990174 0.319825 0.000473 Si\n0.435981 0.435981 0.049687 Si\n0.101882 0.771406 0.049399 Si\n0.771406 0.101882 0.049399 Si\n0.719841 0.719841 0.200882 Si\n0.384716 0.055101 0.201053 Si\n0.055101 0.384716 0.201053 Si\n0.168846 0.838732 0.248852 Si\n0.503459 0.503459 0.249201 Si\n0.838732 0.168846 0.248852 Si\n0.450857 0.121012 0.401185 Si\n0.784346 0.784346 0.401521 Si\n0.121012 0.450857 0.401185 Si\n0.572942 0.572942 0.448235 Si\n0.237779 0.907221 0.448827 Si\n0.907221 0.237779 0.448827 Si\n0.200040 0.200040 0.599974 Sn\n",
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