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{
"id": "mp-1232381",
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"structure_string": "Zn2 Cd2 Te2\n1.0\n5.135783 -0.036176 0.178796\n-0.036176 5.135790 0.178794\n-2.413904 -2.413911 5.953979\nZn Cd Te\n2 2 2\ndirect\n0.832807 0.048027 0.892331 Zn\n0.298027 0.582807 0.392331 Zn\n0.532411 0.438520 0.079278 Cd\n0.688520 0.282410 0.579278 Cd\n0.964876 0.956776 0.278392 Te\n0.206776 0.714875 0.778391 Te\n",
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{
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"structure_string": "Yb2 As2 O8\n1.0\n-3.610881 3.610881 3.212163\n3.610881 -3.610881 3.212163\n3.610881 3.610881 -3.212163\nYb As O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Yb\n0.750000 0.250000 0.500000 Yb\n0.250000 0.750000 0.500000 As\n0.000000 0.000000 0.000000 As\n0.831229 0.015663 0.184435 O\n0.896794 0.581229 0.315565 O\n0.265663 0.581229 0.684435 O\n0.831229 0.646794 0.815565 O\n0.353206 0.168771 0.184435 O\n0.418771 0.734337 0.315565 O\n0.418771 0.103206 0.684435 O\n0.984337 0.168771 0.815565 O\n",
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},
{
"id": "mp-1193367",
"created_at": "2022-09-04T14:45:34.168817Z",
"structure_string": "Na2 Ca4 Si6 O18\n1.0\n7.010772 0.000000 0.000000\n-0.025977 7.162675 0.000000\n-1.728108 -0.815283 7.864132\nNa Ca Si O\n2 4 6 18\ndirect\n0.266602 0.347839 0.561581 Na\n0.733398 0.652161 0.438419 Na\n0.589191 0.149361 0.855595 Ca\n0.410809 0.850639 0.144405 Ca\n0.087364 0.140375 0.848507 Ca\n0.912636 0.859625 0.151493 Ca\n0.594196 0.662834 0.781351 Si\n0.405804 0.337166 0.218649 Si\n0.049823 0.658179 0.784331 Si\n0.950177 0.341821 0.215669 Si\n0.265515 0.855162 0.547988 Si\n0.734485 0.144838 0.452012 Si\n0.788737 0.129721 0.653990 O\n0.211263 0.870279 0.346010 O\n0.295395 0.053291 0.668069 O\n0.704605 0.946709 0.331931 O\n0.504953 0.457301 0.805651 O\n0.495047 0.542699 0.194349 O\n0.150392 0.455903 0.817066 O\n0.849608 0.544097 0.182934 O\n0.611194 0.828276 0.934977 O\n0.388806 0.171724 0.065023 O\n0.107200 0.823682 0.940153 O\n0.892800 0.176318 0.059847 O\n0.467919 0.728750 0.599120 O\n0.532081 0.271250 0.400880 O\n0.092093 0.725916 0.605216 O\n0.907907 0.274084 0.394784 O\n0.810559 0.613704 0.737816 O\n0.189441 0.386296 0.262184 O\n",
"nsites": 30,
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],
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"density": 2.7869912840767803,
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"volume": 394.90431931556265,
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"formula_full": "Na2 Ca4 Si6 O18",
"formula_reduced": "NaCa2(SiO3)3",
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"energy": -226.00041080000003,
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"spacegroup": 2
},
{
"id": "mp-1248251",
"created_at": "2022-09-04T14:45:34.504385Z",
"structure_string": "Al4 V4 O12\n1.0\n5.036054 0.000000 0.000000\n0.000000 5.052761 0.000000\n0.000000 0.000000 7.862989\nAl V O\n4 4 12\ndirect\n0.976681 0.495364 0.250000 Al\n0.476681 0.004636 0.750000 Al\n0.523319 0.995364 0.250000 Al\n0.023319 0.504636 0.750000 Al\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.500000 V\n0.650266 0.836155 0.919523 O\n0.150266 0.663845 0.080477 O\n0.849734 0.336155 0.580477 O\n0.349734 0.163845 0.419523 O\n0.349734 0.163845 0.080477 O\n0.849734 0.336155 0.919523 O\n0.150266 0.663845 0.419523 O\n0.650266 0.836155 0.580477 O\n0.139213 0.857327 0.750000 O\n0.639213 0.642673 0.250000 O\n0.360787 0.357327 0.750000 O\n0.860787 0.142673 0.250000 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Al4 V4 O12",
"formula_reduced": "AlVO3",
"formula_anonymous": "ABC3",
"energy": -167.27209695000002,
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"spacegroup": 62
},
{
"id": "mp-1204019",
"created_at": "2022-09-04T14:45:34.659968Z",
"structure_string": "Nd2 Ag2 H20 C40 N12 O16\n1.0\n8.715543 7.302578 0.000000\n-8.715543 7.302578 0.000000\n0.000000 3.961907 8.315566\nNd Ag H C N O\n2 2 20 40 12 16\ndirect\n0.406369 0.593631 0.250000 Nd\n0.593631 0.406369 0.750000 Nd\n0.859698 0.140302 0.750000 Ag\n0.140302 0.859698 0.250000 Ag\n0.070495 0.436014 0.624421 H\n0.563986 0.929505 0.875579 H\n0.929505 0.563986 0.375579 H\n0.436014 0.070495 0.124421 H\n0.842765 0.319965 0.123968 H\n0.680035 0.157235 0.376032 H\n0.157235 0.680035 0.876032 H\n0.319965 0.842765 0.623968 H\n0.246359 0.347809 0.984403 H\n0.652191 0.753641 0.515597 H\n0.753641 0.652191 0.015597 H\n0.347809 0.246359 0.484403 H\n0.881308 0.332999 0.374722 H\n0.667001 0.118692 0.125278 H\n0.118692 0.667001 0.625278 H\n0.332999 0.881308 0.874722 H\n0.173799 0.164742 0.217169 H\n0.835258 0.826201 0.282831 H\n0.826201 0.835258 0.782831 H\n0.164742 0.173799 0.717169 H\n0.063240 0.407644 0.750493 C\n0.592356 0.936760 0.749507 C\n0.936760 0.592356 0.249507 C\n0.407644 0.063240 0.250493 C\n0.945289 0.382364 0.870514 C\n0.617636 0.054711 0.629486 C\n0.054711 0.617636 0.129486 C\n0.382364 0.945289 0.370514 C\n0.935328 0.340514 0.032712 C\n0.659486 0.064672 0.467288 C\n0.064672 0.659486 0.967288 C\n0.340514 0.935328 0.532712 C\n0.042582 0.324536 0.072963 C\n0.675464 0.957418 0.427037 C\n0.957418 0.675464 0.927037 C\n0.324536 0.042582 0.572963 C\n0.161276 0.355629 0.954081 C\n0.644371 0.838724 0.545919 C\n0.838724 0.644371 0.045919 C\n0.355629 0.161276 0.454081 C\n0.171686 0.396137 0.792027 C\n0.603863 0.828314 0.707973 C\n0.828314 0.603863 0.207973 C\n0.396137 0.171686 0.292027 C\n0.949809 0.277586 0.372429 C\n0.722414 0.050191 0.127571 C\n0.050191 0.722414 0.627571 C\n0.277586 0.949809 0.872429 C\n0.100964 0.192216 0.294245 C\n0.807784 0.899036 0.205755 C\n0.899036 0.807784 0.705755 C\n0.192216 0.100964 0.794245 C\n0.826771 0.393790 0.828575 C\n0.606210 0.173229 0.671425 C\n0.173229 0.606210 0.171425 C\n0.393790 0.826771 0.328575 C\n0.299593 0.419651 0.664526 C\n0.580349 0.700407 0.835474 C\n0.700407 0.580349 0.335474 C\n0.419651 0.299593 0.164526 C\n0.031785 0.270315 0.237670 N\n0.729685 0.968215 0.262330 N\n0.968215 0.729685 0.762330 N\n0.270315 0.031785 0.737670 N\n0.968611 0.208329 0.500452 N\n0.791671 0.031389 0.999548 N\n0.031389 0.791671 0.499548 N\n0.208329 0.968611 0.000452 N\n0.064925 0.154186 0.451521 N\n0.845814 0.935075 0.048479 N\n0.935075 0.845814 0.548479 N\n0.154186 0.064925 0.951521 N\n0.831944 0.414723 0.682743 O\n0.585277 0.168056 0.817257 O\n0.168056 0.585277 0.317257 O\n0.414723 0.831944 0.182743 O\n0.724281 0.380492 0.939824 O\n0.619508 0.275719 0.560176 O\n0.275719 0.619508 0.060176 O\n0.380492 0.724281 0.439824 O\n0.302200 0.442049 0.520787 O\n0.557951 0.697800 0.979213 O\n0.697800 0.557951 0.479213 O\n0.442049 0.302200 0.020787 O\n0.393971 0.409991 0.710267 O\n0.590009 0.606029 0.789733 O\n0.606029 0.590009 0.289733 O\n0.409991 0.393971 0.210267 O\n",
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"density": 2.241567298270407,
"density_atomic": 0.08691512567226378,
"volume": 1058.5039058323412,
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"formula_full": "Nd2 Ag2 H20 C40 N12 O16",
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"energy": -683.54790626,
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{
"id": "mp-1519064",
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"structure_string": "Sr1 Ca1 Ni4 O12\n1.0\n5.397230 0.000000 0.000000\n0.000000 5.397230 0.000000\n0.000000 0.000000 7.614861\nSr Ca Ni O\n1 1 4 12\ndirect\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Ca\n0.000000 0.500000 0.750681 Ni\n0.000000 0.500000 0.249319 Ni\n0.500000 0.000000 0.750681 Ni\n0.500000 0.000000 0.249319 Ni\n0.255577 0.255577 0.757222 O\n0.255577 0.255577 0.242778 O\n0.744423 0.744423 0.757222 O\n0.744423 0.744423 0.242778 O\n0.744423 0.255577 0.757222 O\n0.744423 0.255577 0.242778 O\n0.255577 0.744423 0.242778 O\n0.255577 0.744423 0.757222 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 -0.000000 O\n",
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"formula_full": "Sr1 Ca1 Ni4 O12",
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{
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"structure_string": "Dy12 Mn12 Sn24\n1.0\n9.046664 0.000000 0.000000\n0.000000 10.472864 0.000000\n0.000000 0.000000 11.437960\nDy Mn Sn\n12 12 24\ndirect\n0.243333 0.829058 0.452895 Dy\n0.243333 0.170942 0.547105 Dy\n0.756667 0.329058 0.047105 Dy\n0.756667 0.670942 0.952895 Dy\n0.756667 0.170942 0.547105 Dy\n0.756667 0.829058 0.452895 Dy\n0.243333 0.670942 0.952895 Dy\n0.243333 0.329058 0.047105 Dy\n0.000000 0.835111 0.179193 Dy\n0.000000 0.164889 0.820807 Dy\n0.000000 0.335111 0.320807 Dy\n0.000000 0.664889 0.679193 Dy\n0.246925 0.588366 0.253736 Mn\n0.246925 0.411634 0.746264 Mn\n0.753075 0.088366 0.246264 Mn\n0.753075 0.911634 0.753736 Mn\n0.753075 0.411634 0.746264 Mn\n0.753075 0.588366 0.253736 Mn\n0.246925 0.911634 0.753736 Mn\n0.246925 0.088366 0.246264 Mn\n0.242305 0.500000 0.500000 Mn\n0.757695 0.000000 0.000000 Mn\n0.757695 0.500000 0.500000 Mn\n0.242305 0.000000 0.000000 Mn\n0.338431 0.838103 0.181037 Sn\n0.338431 0.161897 0.818963 Sn\n0.661569 0.338103 0.318963 Sn\n0.661569 0.661897 0.681037 Sn\n0.661569 0.161897 0.818963 Sn\n0.661569 0.838103 0.181037 Sn\n0.338431 0.661897 0.681037 Sn\n0.338431 0.338103 0.318963 Sn\n0.500000 0.544516 0.125074 Sn\n0.500000 0.455484 0.874926 Sn\n0.500000 0.044516 0.374926 Sn\n0.500000 0.955484 0.625074 Sn\n0.000000 0.540626 0.122353 Sn\n0.000000 0.459374 0.877647 Sn\n0.000000 0.040626 0.377647 Sn\n0.000000 0.959374 0.622353 Sn\n0.500000 0.624938 0.405717 Sn\n0.500000 0.375062 0.594283 Sn\n0.500000 0.124938 0.094283 Sn\n0.500000 0.875062 0.905717 Sn\n0.000000 0.629134 0.398702 Sn\n0.000000 0.370866 0.601298 Sn\n0.000000 0.129134 0.101298 Sn\n0.000000 0.870866 0.898702 Sn\n",
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{
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"structure_string": "Mg2 Ag1 Hg1\n1.0\n-5.564453 5.931409 8.383128\n5.564453 -5.931409 8.383128\n5.564453 5.931409 -8.383128\nMg Ag Hg\n2 1 1\ndirect\n0.000000 0.240443 0.240443 Mg\n0.000000 0.759557 0.759557 Mg\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Hg\n",
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{
"id": "mp-1183338",
"created_at": "2022-09-04T14:45:34.115346Z",
"structure_string": "Ba1 Na2 Sn1\n1.0\n0.000000 3.992987 3.992987\n3.992987 0.000000 3.992987\n3.992987 3.992987 0.000000\nBa Na Sn\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Sn\n",
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{
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{
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"formula_full": "Sr1 Mg14 V1 O16",
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{
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"created_at": "2022-09-04T14:45:26.183117Z",
"structure_string": "Ca56 Mn4 Sb44\n1.0\n-8.410867 8.410867 11.112134\n8.410867 -8.410867 11.112134\n8.410867 8.410867 -11.112134\nCa Mn Sb\n56 4 44\ndirect\n0.745718 0.527337 0.866608 Ca\n0.245718 0.379110 0.218381 Ca\n0.777337 0.495718 0.366608 Ca\n0.277337 0.910729 0.281619 Ca\n0.004282 0.722663 0.633392 Ca\n0.504282 0.870890 0.281619 Ca\n0.972663 0.754282 0.133392 Ca\n0.472663 0.339271 0.218381 Ca\n0.160729 0.027337 0.781619 Ca\n0.660729 0.879110 0.133392 Ca\n0.629110 0.995718 0.718381 Ca\n0.129110 0.410729 0.633392 Ca\n0.589271 0.222663 0.718381 Ca\n0.089271 0.370890 0.366608 Ca\n0.120890 0.254282 0.781619 Ca\n0.620890 0.839271 0.866608 Ca\n0.894393 0.998272 0.149568 Ca\n0.394393 0.244825 0.896120 Ca\n0.248272 0.644393 0.649568 Ca\n0.748272 0.098704 0.603880 Ca\n0.855607 0.251728 0.350432 Ca\n0.355607 0.005175 0.603880 Ca\n0.501728 0.605607 0.850432 Ca\n0.001728 0.151296 0.896120 Ca\n0.348704 0.498272 0.103880 Ca\n0.848704 0.744825 0.850432 Ca\n0.494825 0.144393 0.396120 Ca\n0.994825 0.598704 0.350432 Ca\n0.401296 0.751728 0.396120 Ca\n0.901296 0.505175 0.649568 Ca\n0.255175 0.105607 0.103880 Ca\n0.755175 0.651296 0.149568 Ca\n0.978667 0.375000 0.103667 Ca\n0.478667 0.375000 0.603667 Ca\n0.625000 0.728667 0.603667 Ca\n0.125000 0.521333 0.896333 Ca\n0.771333 0.875000 0.396333 Ca\n0.271333 0.875000 0.896333 Ca\n0.625000 0.228667 0.103667 Ca\n0.125000 0.021333 0.396333 Ca\n0.123133 0.603110 0.162220 Ca\n0.623133 0.460912 0.520023 Ca\n0.853110 0.873133 0.662220 Ca\n0.353110 0.690890 0.979977 Ca\n0.626867 0.646890 0.337780 Ca\n0.126867 0.789088 0.979977 Ca\n0.896890 0.376867 0.837780 Ca\n0.396890 0.559110 0.520023 Ca\n0.940890 0.103110 0.479977 Ca\n0.440890 0.960912 0.837780 Ca\n0.710912 0.373133 0.020023 Ca\n0.210912 0.190890 0.337780 Ca\n0.809110 0.146890 0.020023 Ca\n0.309110 0.289088 0.662220 Ca\n0.039088 0.876867 0.479977 Ca\n0.539088 0.059110 0.162220 Ca\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.886002 0.886002 0.272003 Sb\n0.386002 0.113998 0.000000 Sb\n0.136002 0.636002 0.772003 Sb\n0.636002 0.863998 0.500000 Sb\n0.863998 0.363998 0.227997 Sb\n0.363998 0.136002 0.500000 Sb\n0.613998 0.613998 0.727997 Sb\n0.113998 0.386002 0.000000 Sb\n0.174647 0.818111 0.367104 Sb\n0.674647 0.307542 0.356535 Sb\n0.068111 0.924647 0.867104 Sb\n0.568111 0.701007 0.143465 Sb\n0.575353 0.431889 0.132896 Sb\n0.075353 0.942458 0.143465 Sb\n0.681889 0.325353 0.632896 Sb\n0.181889 0.548993 0.356535 Sb\n0.951007 0.318111 0.643465 Sb\n0.451007 0.807542 0.632896 Sb\n0.557542 0.424647 0.856535 Sb\n0.057542 0.201007 0.132896 Sb\n0.798993 0.931889 0.856535 Sb\n0.298993 0.442458 0.867104 Sb\n0.192458 0.825353 0.643465 Sb\n0.692458 0.048993 0.367104 Sb\n0.957917 0.604561 0.906385 Sb\n0.457917 0.551531 0.353355 Sb\n0.854561 0.707917 0.406385 Sb\n0.354561 0.948176 0.146645 Sb\n0.792083 0.645439 0.593615 Sb\n0.292083 0.698469 0.146645 Sb\n0.895439 0.542083 0.093615 Sb\n0.395439 0.301824 0.353355 Sb\n0.198176 0.104561 0.646645 Sb\n0.698176 0.051531 0.093615 Sb\n0.801531 0.207917 0.853355 Sb\n0.301531 0.448176 0.593615 Sb\n0.551824 0.145439 0.853355 Sb\n0.051824 0.198469 0.406385 Sb\n0.948469 0.042083 0.646645 Sb\n0.448469 0.801824 0.906385 Sb\n0.750000 0.750000 0.000000 Sb\n0.250000 0.250000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n",
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]
}