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{
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{
"id": "mp-24128",
"created_at": "2022-09-04T14:39:08.116617Z",
"structure_string": "Re2 H8 N2 O8\n1.0\n-3.124780 3.124780 6.128517\n3.124780 -3.124780 6.128517\n3.124780 3.124780 -6.128517\nRe H N O\n2 8 2 8\ndirect\n0.750000 0.250000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.156535 0.573074 0.329518 H\n0.323074 0.493556 0.916538 H\n0.593465 0.676926 0.170482 H\n0.426926 0.756444 0.583462 H\n0.243556 0.827018 0.670482 H\n0.506444 0.422982 0.829518 H\n0.577018 0.406535 0.083462 H\n0.172982 0.843465 0.416538 H\n0.500000 0.500000 0.000000 N\n0.250000 0.750000 0.500000 N\n0.033219 0.444156 0.813125 O\n0.970094 0.283219 0.089063 O\n0.716781 0.805844 0.686875 O\n0.555844 0.368969 0.589063 O\n0.779906 0.966781 0.410937 O\n0.631031 0.220094 0.186875 O\n0.194156 0.881031 0.910937 O\n0.118969 0.029906 0.313125 O\n",
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"spacegroup": 88
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{
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"structure_string": "Tl1 Bi1\n1.0\n3.991709 0.000000 0.000000\n0.000000 3.991709 0.000000\n0.000000 0.000000 3.991709\nTl Bi\n1 1\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Bi\n",
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"volume": 63.60285631824302,
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"formula_full": "Tl1 Bi1",
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"updated_at": "2021-11-28T01:34:24.977000Z",
"spacegroup": 221
},
{
"id": "mp-1202928",
"created_at": "2022-09-04T14:39:14.906784Z",
"structure_string": "Si32 C12\n1.0\n4.942462 0.000000 0.000000\n0.086945 12.201819 0.000000\n2.215437 5.954115 10.531830\nSi C\n32 12\ndirect\n0.819349 0.689154 0.969832 Si\n0.180651 0.310846 0.030168 Si\n0.498761 0.604004 0.909959 Si\n0.501239 0.395996 0.090041 Si\n0.532416 0.400122 0.824339 Si\n0.467584 0.599878 0.175661 Si\n0.138558 0.438245 0.674148 Si\n0.861442 0.561755 0.325852 Si\n0.719491 0.387336 0.541308 Si\n0.280509 0.612664 0.458692 Si\n0.775884 0.611880 0.606589 Si\n0.224116 0.388120 0.393411 Si\n0.184201 0.591563 0.759928 Si\n0.815799 0.408437 0.240072 Si\n0.239738 0.830951 0.735502 Si\n0.760262 0.169049 0.264498 Si\n0.211848 0.098471 0.080158 Si\n0.788152 0.901529 0.919842 Si\n0.364458 0.002503 0.863083 Si\n0.635542 0.997497 0.136917 Si\n0.008066 0.021367 0.664560 Si\n0.991934 0.978633 0.335440 Si\n0.357124 0.057818 0.408721 Si\n0.642876 0.942182 0.591279 Si\n0.843744 0.209602 0.428409 Si\n0.156256 0.790398 0.571591 Si\n0.424489 0.220648 0.546855 Si\n0.575511 0.779352 0.453145 Si\n0.151229 0.215375 0.795208 Si\n0.848771 0.784625 0.204792 Si\n0.711456 0.195320 0.926413 Si\n0.288544 0.804680 0.073587 Si\n0.146141 0.662472 0.879454 C\n0.853859 0.337528 0.120546 C\n0.574573 0.575821 0.770034 C\n0.425427 0.424179 0.229966 C\n0.755777 0.437190 0.659268 C\n0.244223 0.562810 0.340732 C\n0.377467 0.127867 0.913034 C\n0.622533 0.872133 0.086966 C\n0.226161 0.114250 0.714741 C\n0.773839 0.885750 0.285259 C\n0.158390 0.138611 0.488340 C\n0.841610 0.861389 0.511660 C\n",
"nsites": 44,
"nelements": 2,
"elements": [
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"C"
],
"chemical_system": "C-Si",
"density": 2.72649799145022,
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"volume": 635.1433534140515,
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"formula_full": "Si32 C12",
"formula_reduced": "Si8C3",
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"energy": -262.46847349,
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},
{
"id": "mp-8181",
"created_at": "2022-09-04T14:39:14.911968Z",
"structure_string": "Li2 Ce1 N2\n1.0\n1.795641 -3.110141 0.000000\n1.795641 3.110141 0.000000\n0.000000 0.000000 5.471570\nLi Ce N\n2 1 2\ndirect\n0.666667 0.333333 0.394251 Li\n0.333333 0.666667 0.605749 Li\n0.000000 0.000000 0.000000 Ce\n0.666667 0.333333 0.774309 N\n0.333333 0.666667 0.225691 N\n",
"nsites": 5,
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"elements": [
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],
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"density": 4.945453704820285,
"density_atomic": 0.08181415653850073,
"volume": 61.11411779509164,
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"formula_full": "Li2 Ce1 N2",
"formula_reduced": "Li2CeN2",
"formula_anonymous": "AB2C2",
"energy": -32.08331392,
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"updated_at": "2021-11-28T01:34:30.139000Z",
"spacegroup": 164
},
{
"id": "mp-554823",
"created_at": "2022-09-04T14:39:09.423055Z",
"structure_string": "Na4 Sn2 C8 O16\n1.0\n2.881923 5.266539 0.000000\n-2.881923 5.266539 0.000000\n0.000000 4.379165 13.181117\nNa Sn C O\n4 2 8 16\ndirect\n0.824854 0.799005 0.551223 Na\n0.175146 0.200995 0.448777 Na\n0.200995 0.175146 0.948777 Na\n0.799005 0.824854 0.051223 Na\n0.824189 0.175811 0.750000 Sn\n0.175811 0.824189 0.250000 Sn\n0.330945 0.360251 0.134245 C\n0.360251 0.330945 0.634245 C\n0.639749 0.669055 0.365755 C\n0.417956 0.605488 0.889614 C\n0.582044 0.394512 0.110386 C\n0.669055 0.639749 0.865755 C\n0.394512 0.582044 0.610386 C\n0.605488 0.417956 0.389614 C\n0.527438 0.121232 0.685165 O\n0.178805 0.349756 0.598343 O\n0.209527 0.764043 0.940441 O\n0.472562 0.878768 0.314835 O\n0.407159 0.446096 0.358703 O\n0.821195 0.650244 0.401657 O\n0.553904 0.592841 0.141297 O\n0.764043 0.209527 0.440441 O\n0.592841 0.553904 0.641297 O\n0.235957 0.790473 0.559559 O\n0.446096 0.407159 0.858703 O\n0.121232 0.527438 0.185165 O\n0.878768 0.472562 0.814835 O\n0.349756 0.178805 0.098343 O\n0.650244 0.821195 0.901657 O\n0.790473 0.235957 0.059559 O\n",
"nsites": 30,
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"elements": [
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"C",
"O"
],
"chemical_system": "C-Na-O-Sn",
"density": 2.828110933172135,
"density_atomic": 0.07497757094563738,
"volume": 400.11965740730056,
"volume_molar": 8.031922992499137,
"formula_full": "Na4 Sn2 C8 O16",
"formula_reduced": "Na2Sn(CO2)4",
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"energy": -218.54029332,
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"spacegroup": 15
},
{
"id": "mp-1197790",
"created_at": "2022-09-04T14:39:09.428632Z",
"structure_string": "Ga8 H64 N16 O8 F40\n1.0\n9.344287 0.000000 0.000000\n0.000000 11.133112 0.000000\n0.000000 0.000000 11.284531\nGa H N O F\n8 64 16 8 40\ndirect\n0.719316 0.113392 0.938583 Ga\n0.219316 0.386608 0.061417 Ga\n0.280684 0.613392 0.561417 Ga\n0.780684 0.886608 0.438583 Ga\n0.280684 0.886608 0.061417 Ga\n0.780684 0.613392 0.938583 Ga\n0.719316 0.386608 0.438583 Ga\n0.219316 0.113392 0.561417 Ga\n0.496814 0.238757 0.803173 H\n0.996814 0.261243 0.196827 H\n0.503186 0.738757 0.696827 H\n0.003186 0.761243 0.303173 H\n0.503186 0.761243 0.196827 H\n0.003186 0.738757 0.803173 H\n0.496814 0.261243 0.303173 H\n0.996814 0.238757 0.696827 H\n0.551127 0.314084 0.678062 H\n0.051127 0.185916 0.321938 H\n0.448873 0.814084 0.821938 H\n0.948873 0.685916 0.178062 H\n0.448873 0.685916 0.321938 H\n0.948873 0.814084 0.678062 H\n0.551127 0.185916 0.178062 H\n0.051127 0.314084 0.821938 H\n0.369399 0.296103 0.708669 H\n0.869399 0.203897 0.291331 H\n0.630601 0.796103 0.791331 H\n0.130601 0.703897 0.208669 H\n0.630601 0.703897 0.291331 H\n0.130601 0.796103 0.708669 H\n0.369399 0.203897 0.208669 H\n0.869399 0.296103 0.791331 H\n0.388039 0.475991 0.781611 H\n0.888039 0.024009 0.218389 H\n0.611961 0.975991 0.718389 H\n0.111961 0.524009 0.281611 H\n0.611961 0.524009 0.218389 H\n0.111961 0.975991 0.781611 H\n0.388039 0.024009 0.281611 H\n0.888039 0.475991 0.718389 H\n0.571026 0.466223 0.801872 H\n0.071026 0.033777 0.198128 H\n0.428974 0.966223 0.698128 H\n0.928974 0.533777 0.301872 H\n0.428974 0.533777 0.198128 H\n0.928974 0.966223 0.801872 H\n0.571026 0.033777 0.301872 H\n0.071026 0.466223 0.698128 H\n0.453219 0.403163 0.905817 H\n0.953219 0.096837 0.094183 H\n0.546781 0.903163 0.594183 H\n0.046781 0.596837 0.405817 H\n0.546781 0.596837 0.094183 H\n0.046781 0.903163 0.905817 H\n0.453219 0.096837 0.405817 H\n0.953219 0.403163 0.594183 H\n0.748991 0.882686 0.968150 H\n0.248991 0.617314 0.031850 H\n0.251009 0.382686 0.531850 H\n0.751009 0.117314 0.468150 H\n0.251009 0.117314 0.031850 H\n0.751009 0.382686 0.968150 H\n0.748991 0.617314 0.468150 H\n0.248991 0.882686 0.531850 H\n0.629360 0.928849 0.060171 H\n0.129360 0.571151 0.939829 H\n0.370640 0.428849 0.439829 H\n0.870640 0.071151 0.560171 H\n0.370640 0.071151 0.939829 H\n0.870640 0.428849 0.060171 H\n0.629360 0.571151 0.560171 H\n0.129360 0.928849 0.439829 H\n0.471624 0.310501 0.746708 N\n0.971624 0.189499 0.253292 N\n0.528376 0.810501 0.753292 N\n0.028376 0.689499 0.246708 N\n0.528376 0.689499 0.253292 N\n0.028376 0.810501 0.746708 N\n0.471624 0.189499 0.246708 N\n0.971624 0.310501 0.753292 N\n0.471871 0.421864 0.813188 N\n0.971871 0.078136 0.186812 N\n0.528129 0.921864 0.686812 N\n0.028129 0.578136 0.313188 N\n0.528129 0.578136 0.186812 N\n0.028129 0.921864 0.813188 N\n0.471871 0.078136 0.313188 N\n0.971871 0.421864 0.686812 N\n0.719675 0.951931 0.018489 O\n0.219675 0.548069 0.981511 O\n0.280325 0.451931 0.481511 O\n0.780325 0.048069 0.518489 O\n0.280325 0.048069 0.981511 O\n0.780325 0.451931 0.018489 O\n0.719675 0.548069 0.518489 O\n0.219675 0.951931 0.481511 O\n0.725473 0.274025 0.869267 F\n0.225473 0.225975 0.130733 F\n0.274527 0.774025 0.630733 F\n0.774527 0.725975 0.369267 F\n0.274527 0.725975 0.130733 F\n0.774527 0.774025 0.869267 F\n0.725473 0.225975 0.369267 F\n0.225473 0.274025 0.630733 F\n0.522099 0.108300 0.885006 F\n0.022099 0.391700 0.114994 F\n0.477901 0.608300 0.614994 F\n0.977901 0.891700 0.385006 F\n0.477901 0.891700 0.114994 F\n0.977901 0.608300 0.885006 F\n0.522099 0.391700 0.385006 F\n0.022099 0.108300 0.614994 F\n0.766648 0.033311 0.791754 F\n0.266648 0.466689 0.208246 F\n0.233352 0.533311 0.708246 F\n0.733352 0.966689 0.291754 F\n0.233352 0.966689 0.208246 F\n0.733352 0.533311 0.791754 F\n0.766648 0.466689 0.291754 F\n0.266648 0.033311 0.708246 F\n0.920314 0.127187 0.967489 F\n0.420314 0.372813 0.032511 F\n0.079686 0.627187 0.532511 F\n0.579686 0.872813 0.467489 F\n0.079686 0.872813 0.032511 F\n0.579686 0.627187 0.967489 F\n0.920314 0.372813 0.467489 F\n0.420314 0.127187 0.532511 F\n0.674255 0.177706 0.089766 F\n0.174255 0.322294 0.910234 F\n0.325745 0.677706 0.410234 F\n0.825745 0.822294 0.589766 F\n0.325745 0.822294 0.910234 F\n0.825745 0.677706 0.089766 F\n0.674255 0.322294 0.589766 F\n0.174255 0.177706 0.410234 F\n",
"nsites": 136,
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"elements": [
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"H",
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"formula_full": "Ga8 H64 N16 O8 F40",
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"energy": -698.34629933,
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},
{
"id": "mp-1064892",
"created_at": "2022-09-04T14:39:21.403449Z",
"structure_string": "Zr2 Ti1 Al1\n1.0\n0.000000 3.428932 3.428932\n3.428932 0.000000 3.428932\n3.428932 3.428932 0.000000\nZr Ti Al\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Zr\n0.250000 0.250000 0.250000 Zr\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Al\n",
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{
"id": "mp-1105945",
"created_at": "2022-09-04T14:39:09.494074Z",
"structure_string": "Sm12 Ni4\n1.0\n6.402330 0.000000 0.000000\n0.000000 6.919468 0.000000\n0.000000 0.000000 9.771273\nSm Ni\n12 4\ndirect\n0.321828 0.178580 0.564644 Sm\n0.178172 0.678580 0.935356 Sm\n0.678172 0.821420 0.064644 Sm\n0.821828 0.321420 0.435356 Sm\n0.678172 0.821420 0.435356 Sm\n0.821828 0.321420 0.064644 Sm\n0.321828 0.178580 0.935356 Sm\n0.178172 0.678580 0.564644 Sm\n0.862458 0.034379 0.750000 Sm\n0.637542 0.534379 0.750000 Sm\n0.137542 0.965621 0.250000 Sm\n0.362458 0.465621 0.250000 Sm\n0.063577 0.391269 0.750000 Ni\n0.436423 0.891269 0.750000 Ni\n0.936423 0.608731 0.250000 Ni\n0.563577 0.108731 0.250000 Ni\n",
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"volume": 432.87440537895327,
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"formula_full": "Sm12 Ni4",
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