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{
"id": "oqmd-1484120",
"created_at": "2022-09-04T15:52:54.964555Z",
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"structure_string": "Rb13 C2\n1.0\n7.912465 4.568264 6.598250\n-7.912465 4.568264 6.598250\n0.000000 -9.136528 6.598250\nC Rb\n2 13\ndirect\n0.359845 0.359845 0.359845 C\n0.640155 0.640155 0.640155 C\n0.693997 0.020197 0.020197 Rb\n0.020197 0.693997 0.020197 Rb\n0.396017 0.396017 0.114483 Rb\n0.979803 0.979803 0.306003 Rb\n0.396017 0.114483 0.396017 Rb\n0.114483 0.396017 0.396017 Rb\n0.500000 0.500000 0.500000 Rb\n0.885517 0.603983 0.603983 Rb\n0.603983 0.885517 0.603983 Rb\n0.020197 0.020197 0.693997 Rb\n0.603983 0.603983 0.885517 Rb\n0.979803 0.306003 0.979803 Rb\n0.306003 0.979803 0.979803 Rb\n",
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{
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"structure_string": "W12 C2 Cl36\n1.0\n9.455992 0.001309 0.000000\n-4.726864 8.189786 0.000000\n0.000000 0.000000 18.471631\nC Cl W\n2 36 12\ndirect\n0.333284 0.666660 0.250000 C\n0.666660 0.333283 0.750000 C\n0.552749 0.857105 0.084045 Cl\n0.304341 0.447265 0.084049 Cl\n0.142934 0.695632 0.084060 Cl\n0.694810 0.612273 0.108682 Cl\n0.387726 0.082534 0.108684 Cl\n0.917463 0.305180 0.108685 Cl\n0.569763 0.043025 0.250000 Cl\n0.112697 0.287389 0.250000 Cl\n0.473261 0.430262 0.250000 Cl\n0.957002 0.526702 0.250000 Cl\n0.712632 0.825351 0.250000 Cl\n0.174704 0.887276 0.250000 Cl\n0.387726 0.082534 0.391316 Cl\n0.917463 0.305180 0.391316 Cl\n0.694810 0.612273 0.391318 Cl\n0.142934 0.695632 0.415939 Cl\n0.304341 0.447265 0.415951 Cl\n0.552749 0.857105 0.415955 Cl\n0.857105 0.552749 0.584045 Cl\n0.447266 0.304341 0.584049 Cl\n0.695633 0.142937 0.584060 Cl\n0.612271 0.694809 0.608682 Cl\n0.082533 0.387725 0.608684 Cl\n0.305181 0.917465 0.608685 Cl\n0.287388 0.112697 0.750000 Cl\n0.887276 0.174705 0.750000 Cl\n0.430262 0.473261 0.750000 Cl\n0.043025 0.569761 0.750000 Cl\n0.825352 0.712633 0.750000 Cl\n0.526701 0.957001 0.750000 Cl\n0.305181 0.917465 0.891315 Cl\n0.082533 0.387725 0.891316 Cl\n0.612271 0.694809 0.891318 Cl\n0.695633 0.142937 0.915940 Cl\n0.447266 0.304341 0.915951 Cl\n0.857105 0.552749 0.915954 Cl\n0.357069 0.845606 0.170126 W\n0.488573 0.642966 0.170130 W\n0.154404 0.511417 0.170136 W\n0.154404 0.511417 0.329865 W\n0.488573 0.642966 0.329870 W\n0.357069 0.845606 0.329873 W\n0.845607 0.357070 0.670126 W\n0.642966 0.488573 0.670130 W\n0.511418 0.154403 0.670136 W\n0.511418 0.154403 0.829864 W\n0.642966 0.488573 0.829870 W\n0.845607 0.357070 0.829874 W\n",
"nsites": 50,
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"density_atomic": 0.034950260134809584,
"volume": 1430.6045164511165,
"volume_molar": 17.230603539920715,
"formula_full": "W12 C2 Cl36",
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},
{
"id": "oqmd-648832",
"created_at": "2022-09-04T15:33:36.438325Z",
"updated_at": "2022-09-04T15:33:36.438356Z",
"structure_string": "Sm20 Se38\n1.0\n9.213671 -0.000000 0.000000\n0.000000 9.213671 0.000000\n0.000000 0.000000 16.838292\nSe Sm\n38 20\ndirect\n0.947653 0.649552 0.063229 Se\n0.552348 0.850448 0.063229 Se\n0.750000 0.250000 0.063756 Se\n0.152410 0.048749 0.070169 Se\n0.347590 0.451250 0.070169 Se\n0.936743 0.121093 0.249277 Se\n0.563256 0.378908 0.249277 Se\n0.671204 0.029588 0.249945 Se\n0.828797 0.470413 0.249945 Se\n0.250000 0.250000 0.250000 Se\n0.470413 0.671204 0.250055 Se\n0.029588 0.828797 0.250055 Se\n0.121093 0.563256 0.250723 Se\n0.378908 0.936743 0.250723 Se\n0.451250 0.152410 0.429831 Se\n0.048749 0.347590 0.429831 Se\n0.250000 0.750000 0.436243 Se\n0.649552 0.552348 0.436772 Se\n0.850448 0.947653 0.436772 Se\n0.149552 0.052348 0.563228 Se\n0.350448 0.447652 0.563228 Se\n0.750000 0.250000 0.563757 Se\n0.951251 0.652411 0.570169 Se\n0.548750 0.847589 0.570169 Se\n0.621092 0.063257 0.749277 Se\n0.878907 0.436743 0.749277 Se\n0.970412 0.171203 0.749945 Se\n0.529588 0.328796 0.749945 Se\n0.750000 0.750000 0.750000 Se\n0.171203 0.529588 0.750055 Se\n0.328796 0.970412 0.750055 Se\n0.436743 0.621092 0.750723 Se\n0.063257 0.878907 0.750723 Se\n0.652411 0.548750 0.929831 Se\n0.847589 0.951251 0.929831 Se\n0.250000 0.750000 0.936243 Se\n0.447652 0.149552 0.936772 Se\n0.052348 0.350448 0.936772 Se\n0.647803 0.553029 0.106763 Sm\n0.852197 0.946970 0.106763 Sm\n0.250000 0.750000 0.116995 Sm\n0.456332 0.152842 0.119213 Sm\n0.043668 0.347157 0.119213 Sm\n0.152842 0.043668 0.380787 Sm\n0.347157 0.456332 0.380787 Sm\n0.750000 0.250000 0.383005 Sm\n0.946970 0.647803 0.393236 Sm\n0.553029 0.852197 0.393236 Sm\n0.446971 0.147803 0.606763 Sm\n0.053030 0.352197 0.606763 Sm\n0.250000 0.750000 0.616995 Sm\n0.652843 0.543668 0.619212 Sm\n0.847157 0.956332 0.619212 Sm\n0.956332 0.652843 0.880788 Sm\n0.543668 0.847157 0.880788 Sm\n0.750000 0.250000 0.883005 Sm\n0.147803 0.053030 0.893237 Sm\n0.352197 0.446971 0.893237 Sm\n",
"nsites": 58,
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"elements": [
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"Sm"
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"chemical_system": "Se-Sm",
"density": 6.978988003554982,
"density_atomic": 0.04057556314231866,
"volume": 1429.4317936282284,
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"formula_full": "Sm20 Se38",
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"spacegroup": 86
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{
"id": "oqmd-650243",
"created_at": "2022-09-04T15:51:38.099867Z",
"updated_at": "2022-09-04T15:51:38.099894Z",
"structure_string": "Sn4 Hg4 P56\n1.0\n13.214132 0.000000 0.000000\n0.000000 9.871078 0.000000\n0.000000 0.000000 10.957808\nHg P Sn\n4 56 4\ndirect\n0.814134 0.250000 0.004213 Hg\n0.314133 0.250000 0.495788 Hg\n0.685866 0.750000 0.504212 Hg\n0.185866 0.750000 0.995788 Hg\n0.425385 0.578764 0.083774 P\n0.425385 0.921237 0.083774 P\n0.415490 0.250000 0.101629 P\n0.863357 0.044271 0.139474 P\n0.863357 0.455729 0.139474 P\n0.332079 0.750000 0.150695 P\n0.027847 0.075915 0.153073 P\n0.027847 0.424085 0.153073 P\n0.029173 0.750000 0.162637 P\n0.323860 0.076250 0.167846 P\n0.323860 0.423750 0.167846 P\n0.564355 0.582815 0.209700 P\n0.564355 0.917185 0.209700 P\n0.553068 0.250000 0.221792 P\n0.053067 0.250000 0.278208 P\n0.064355 0.582815 0.290300 P\n0.064355 0.917185 0.290300 P\n0.823860 0.076250 0.332154 P\n0.823860 0.423750 0.332154 P\n0.529172 0.750000 0.337364 P\n0.527847 0.075915 0.346927 P\n0.527847 0.424085 0.346927 P\n0.832080 0.750000 0.349305 P\n0.363357 0.044271 0.360526 P\n0.363357 0.455729 0.360526 P\n0.915491 0.250000 0.398371 P\n0.925385 0.578764 0.416226 P\n0.925385 0.921237 0.416226 P\n0.074615 0.078763 0.583774 P\n0.074615 0.421238 0.583774 P\n0.084510 0.750000 0.601629 P\n0.636643 0.544271 0.639475 P\n0.636643 0.955729 0.639475 P\n0.167921 0.250000 0.650694 P\n0.472153 0.575915 0.653073 P\n0.472153 0.924085 0.653073 P\n0.470829 0.250000 0.662636 P\n0.176140 0.576250 0.667846 P\n0.176140 0.923750 0.667846 P\n0.935645 0.082815 0.709699 P\n0.935645 0.417184 0.709699 P\n0.946932 0.750000 0.721791 P\n0.446933 0.750000 0.778209 P\n0.435646 0.082815 0.790300 P\n0.435646 0.417184 0.790300 P\n0.676140 0.576250 0.832155 P\n0.676140 0.923750 0.832155 P\n0.970828 0.250000 0.837363 P\n0.972153 0.575915 0.846928 P\n0.972153 0.924085 0.846928 P\n0.667921 0.250000 0.849305 P\n0.136644 0.544271 0.860525 P\n0.136644 0.955729 0.860525 P\n0.584510 0.750000 0.898370 P\n0.574615 0.078763 0.916226 P\n0.574615 0.421238 0.916226 P\n0.831492 0.750000 0.101192 Sn\n0.331492 0.750000 0.398809 Sn\n0.668508 0.250000 0.601190 Sn\n0.168507 0.250000 0.898808 Sn\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Hg",
"P",
"Sn"
],
"chemical_system": "Hg-P-Sn",
"density": 3.4989546880952402,
"density_atomic": 0.044776801002032095,
"volume": 1429.3115758112222,
"volume_molar": 13.449242967863423,
"formula_full": "Sn4 Hg4 P56",
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"formula_anonymous": "ABC14",
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"spacegroup": 62
},
{
"id": "oqmd-81777",
"created_at": "2022-09-04T15:33:15.063731Z",
"updated_at": "2022-09-04T15:33:15.063749Z",
"structure_string": "Ce8 Sb8 S16 Br16\n1.0\n8.752605 0.000000 0.000147\n0.000000 9.370669 0.000000\n-4.306515 0.000000 17.408270\nBr Ce S Sb\n16 8 16 8\ndirect\n0.557106 0.625214 0.130658 Br\n0.077403 0.627798 0.135048 Br\n0.838310 0.942592 0.161347 Br\n0.843333 0.325919 0.169300 Br\n0.156666 0.825919 0.330700 Br\n0.161690 0.442593 0.338653 Br\n0.922598 0.127798 0.364952 Br\n0.442894 0.125214 0.369341 Br\n0.557106 0.874786 0.630658 Br\n0.077403 0.872202 0.635048 Br\n0.838310 0.557407 0.661348 Br\n0.843334 0.174080 0.669300 Br\n0.156666 0.674081 0.830699 Br\n0.161690 0.057407 0.838653 Br\n0.922597 0.372202 0.864952 Br\n0.442894 0.374785 0.869342 Br\n0.614611 0.135636 0.237241 Ce\n0.122142 0.129943 0.243812 Ce\n0.877858 0.629942 0.256188 Ce\n0.385389 0.635638 0.262759 Ce\n0.614612 0.364364 0.737242 Ce\n0.122141 0.370058 0.743812 Ce\n0.877860 0.870057 0.756189 Ce\n0.385389 0.864363 0.762758 Ce\n0.478421 0.151474 0.056613 S\n0.073015 0.150742 0.056698 S\n0.337899 0.935898 0.189762 S\n0.340692 0.334994 0.199137 S\n0.659308 0.834994 0.300863 S\n0.662100 0.435897 0.310238 S\n0.926985 0.650742 0.443302 S\n0.521579 0.651473 0.443387 S\n0.478422 0.348527 0.556614 S\n0.073015 0.349258 0.556699 S\n0.337900 0.564103 0.689762 S\n0.340691 0.165006 0.699138 S\n0.659307 0.665006 0.800863 S\n0.662101 0.064102 0.810238 S\n0.926985 0.849259 0.943301 S\n0.521579 0.848527 0.943386 S\n0.270970 0.959425 0.049591 Sb\n0.276178 0.341231 0.059505 Sb\n0.723822 0.841231 0.440495 Sb\n0.729030 0.459424 0.450409 Sb\n0.270970 0.540575 0.549591 Sb\n0.276178 0.158770 0.559505 Sb\n0.723822 0.658769 0.940495 Sb\n0.729030 0.040576 0.950409 Sb\n",
"nsites": 48,
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"elements": [
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"Ce",
"S",
"Sb"
],
"chemical_system": "Br-Ce-S-Sb",
"density": 4.5200554761776655,
"density_atomic": 0.0336183111190178,
"volume": 1427.793318649089,
"volume_molar": 17.91327571060906,
"formula_full": "Ce8 Sb8 S16 Br16",
"formula_reduced": "CeSb(SBr)2",
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"formation_energy": -1.4643052111014,
"spacegroup": 14
},
{
"id": "oqmd-695055",
"created_at": "2022-09-04T15:22:06.304398Z",
"updated_at": "2022-09-04T15:22:06.304427Z",
"structure_string": "Na18 Mn36 O72\n1.0\n0.000000 0.000000 -8.515673\n12.918401 0.000000 4.257836\n0.000000 -12.968340 -4.257836\nMn Na O\n36 18 72\ndirect\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.833445 0.665856 0.015094 Mn\n0.151460 0.834143 0.015094 Mn\n0.005959 0.168550 0.157045 Mn\n0.836996 0.331449 0.157045 Mn\n0.166053 0.007599 0.165169 Mn\n0.668778 0.492401 0.165169 Mn\n0.494650 0.661045 0.171490 Mn\n0.333860 0.838954 0.171490 Mn\n0.166396 0.661045 0.328510 Mn\n0.505094 0.838954 0.328510 Mn\n0.841546 0.007599 0.334831 Mn\n0.823623 0.492401 0.334831 Mn\n0.162591 0.168550 0.342955 Mn\n0.494453 0.331449 0.342955 Mn\n0.832411 0.665856 0.484906 Mn\n0.682683 0.834143 0.484906 Mn\n0.500001 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.317317 0.165857 0.515095 Mn\n0.167588 0.334143 0.515095 Mn\n0.505547 0.668551 0.657045 Mn\n0.837409 0.831450 0.657045 Mn\n0.176377 0.507599 0.665169 Mn\n0.158454 0.992401 0.665169 Mn\n0.494905 0.161045 0.671490 Mn\n0.833605 0.338954 0.671490 Mn\n0.666140 0.161045 0.828511 Mn\n0.505349 0.338954 0.828511 Mn\n0.331222 0.507599 0.834831 Mn\n0.833947 0.992401 0.834831 Mn\n0.163004 0.668551 0.842955 Mn\n0.994041 0.831450 0.842955 Mn\n0.848540 0.165857 0.984906 Mn\n0.166555 0.334143 0.984906 Mn\n0.464632 0.250000 0.070734 Na\n0.119512 0.577500 0.089117 Na\n0.791371 0.922500 0.089117 Na\n0.547536 0.095073 0.250000 Na\n0.202462 0.404926 0.250000 Na\n0.875000 0.750001 0.250000 Na\n0.457988 0.577500 0.410883 Na\n0.131129 0.922500 0.410883 Na\n0.785366 0.250000 0.429266 Na\n0.214632 0.750001 0.570735 Na\n0.868870 0.077500 0.589118 Na\n0.542012 0.422500 0.589118 Na\n0.124999 0.250000 0.750000 Na\n0.797536 0.595074 0.750000 Na\n0.452462 0.904926 0.750000 Na\n0.208630 0.077500 0.910883 Na\n0.880488 0.422500 0.910883 Na\n0.535367 0.750001 0.929266 Na\n0.066311 0.686306 0.014269 O\n0.919420 0.813694 0.014269 O\n0.592503 0.650817 0.020331 O\n0.387167 0.849182 0.020331 O\n0.762027 0.517748 0.020724 O\n0.217249 0.982252 0.020724 O\n0.791137 0.176910 0.136030 O\n0.072833 0.323090 0.136030 O\n0.397609 0.006649 0.149361 O\n0.453030 0.493350 0.149361 O\n0.722149 0.644787 0.164157 O\n0.113693 0.855213 0.164157 O\n0.218849 0.155504 0.165634 O\n0.615517 0.344496 0.165634 O\n0.268855 0.672019 0.180592 O\n0.550553 0.827981 0.180592 O\n0.931325 0.018144 0.185178 O\n0.883497 0.481855 0.185178 O\n0.086819 0.018144 0.314823 O\n0.598358 0.481855 0.314823 O\n0.403164 0.672019 0.319408 O\n0.277429 0.827981 0.319408 O\n0.936655 0.155504 0.334366 O\n0.728979 0.344496 0.334366 O\n0.922638 0.644787 0.335843 O\n0.741519 0.855213 0.335843 O\n0.609041 0.006649 0.350639 O\n0.040320 0.493350 0.350639 O\n0.385773 0.176910 0.363970 O\n0.250257 0.323090 0.363970 O\n0.755720 0.517748 0.479276 O\n0.765004 0.982252 0.479276 O\n0.058315 0.650817 0.479669 O\n0.462016 0.849182 0.479669 O\n0.619995 0.686306 0.485731 O\n0.894273 0.813694 0.485731 O\n0.105727 0.186307 0.514269 O\n0.380005 0.313694 0.514269 O\n0.537982 0.150817 0.520331 O\n0.941686 0.349183 0.520331 O\n0.234997 0.017748 0.520724 O\n0.244280 0.482252 0.520724 O\n0.749743 0.676910 0.636030 O\n0.614227 0.823090 0.636030 O\n0.959679 0.506649 0.649361 O\n0.390959 0.993350 0.649361 O\n0.258480 0.144786 0.664158 O\n0.077362 0.355213 0.664158 O\n0.271021 0.655504 0.665634 O\n0.063345 0.844496 0.665634 O\n0.722571 0.172019 0.680592 O\n0.596837 0.327982 0.680592 O\n0.401641 0.518144 0.685178 O\n0.913181 0.981856 0.685178 O\n0.116502 0.518144 0.814823 O\n0.068675 0.981856 0.814823 O\n0.449448 0.172019 0.819408 O\n0.731145 0.327982 0.819408 O\n0.384482 0.655504 0.834366 O\n0.781152 0.844496 0.834366 O\n0.886307 0.144786 0.835842 O\n0.277851 0.355213 0.835842 O\n0.546970 0.506649 0.850639 O\n0.602392 0.993350 0.850639 O\n0.927166 0.676910 0.863970 O\n0.208863 0.823090 0.863970 O\n0.782752 0.017748 0.979276 O\n0.237973 0.482252 0.979276 O\n0.612834 0.150817 0.979669 O\n0.407496 0.349183 0.979669 O\n0.080580 0.186307 0.985731 O\n0.933689 0.313694 0.985731 O\n",
"nsites": 126,
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"elements": [
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"Na",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 4.12453116043941,
"density_atomic": 0.08831986962750457,
"volume": 1426.6325406889084,
"volume_molar": 6.818557121289708,
"formula_full": "Na18 Mn36 O72",
"formula_reduced": "NaMn2O4",
"formula_anonymous": "AB2C4",
"formation_energy": -1.9293171200653,
"spacegroup": 70
},
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