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{
"id": "mp-690848",
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"structure_string": "Cd1 H20 C2 S2 N6 O12\n1.0\n7.350891 0.000000 0.000000\n2.964855 6.787971 0.000000\n1.271455 1.146615 11.420085\nCd H C S N O\n1 20 2 2 6 12\ndirect\n0.500000 0.500000 0.500000 Cd\n0.164657 0.657201 0.377945 H\n0.835343 0.342799 0.622055 H\n0.586193 0.779733 0.207113 H\n0.413807 0.220267 0.792887 H\n0.896204 0.743686 0.229990 H\n0.103796 0.256314 0.770010 H\n0.170171 0.126543 0.340442 H\n0.829829 0.873457 0.659558 H\n0.717742 0.721111 0.470303 H\n0.282258 0.278889 0.529697 H\n0.806896 0.600536 0.712772 H\n0.193104 0.399464 0.287228 H\n0.447777 0.153212 0.744964 H\n0.552223 0.846788 0.255036 H\n0.860208 0.575352 0.653520 H\n0.139792 0.424648 0.346480 H\n0.760017 0.505134 0.915665 H\n0.239983 0.494866 0.084335 H\n0.630354 0.152287 0.017101 H\n0.369646 0.847713 0.982899 H\n0.643389 0.632362 0.952974 C\n0.356611 0.367638 0.047026 C\n0.915239 0.077548 0.743517 S\n0.084761 0.922452 0.256483 S\n0.526077 0.257724 0.065039 N\n0.473923 0.742276 0.934961 N\n0.776764 0.267968 0.197895 N\n0.223236 0.732032 0.802105 N\n0.748439 0.571817 0.493661 N\n0.251561 0.428183 0.506339 N\n0.052954 0.938952 0.538830 O\n0.947046 0.061048 0.461170 O\n0.696842 0.382630 0.266227 O\n0.303158 0.617370 0.733773 O\n0.857462 0.120932 0.865819 O\n0.142538 0.879068 0.134181 O\n0.780282 0.933076 0.733886 O\n0.219718 0.066924 0.266114 O\n0.763851 0.257505 0.657946 O\n0.236149 0.742495 0.342054 O\n0.105849 0.181823 0.705757 O\n0.894151 0.818177 0.294243 O\n",
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"spacegroup": 2
},
{
"id": "mp-720987",
"created_at": "2022-09-04T14:39:18.049255Z",
"structure_string": "Na6 Ca2 Sc6 Zn2 Si16 O48\n1.0\n18.677185 0.000000 0.000000\n0.000000 5.565139 0.000000\n0.000000 1.928207 10.058057\nNa Ca Sc Zn Si O\n6 2 6 2 16 48\ndirect\n0.764170 0.500000 0.750000 Na\n0.516791 0.000000 0.250000 Na\n0.267450 0.500000 0.750000 Na\n0.732550 0.500000 0.250000 Na\n0.483209 0.000000 0.750000 Na\n0.235830 0.500000 0.250000 Na\n0.007864 0.000000 0.250000 Ca\n0.992136 0.000000 0.750000 Ca\n0.819458 0.000000 0.250000 Sc\n0.573823 0.500000 0.750000 Sc\n0.673976 0.000000 0.750000 Sc\n0.326024 0.000000 0.250000 Sc\n0.426177 0.500000 0.250000 Sc\n0.180542 0.000000 0.750000 Sc\n0.075938 0.500000 0.750000 Zn\n0.924062 0.500000 0.250000 Zn\n0.862306 0.721259 0.488688 Si\n0.862306 0.278741 0.011312 Si\n0.611838 0.226542 0.990276 Si\n0.137694 0.721259 0.988688 Si\n0.611838 0.773458 0.509724 Si\n0.363007 0.726160 0.490048 Si\n0.137694 0.278741 0.511312 Si\n0.885276 0.222067 0.482350 Si\n0.363007 0.273840 0.009952 Si\n0.114724 0.222067 0.982350 Si\n0.885276 0.777933 0.017650 Si\n0.636993 0.726160 0.990048 Si\n0.114724 0.777933 0.517650 Si\n0.636993 0.273840 0.509952 Si\n0.388162 0.226542 0.490276 Si\n0.388162 0.773458 0.009724 Si\n0.875004 0.561012 0.922360 O\n0.036890 0.745594 0.592566 O\n0.915761 0.781940 0.358187 O\n0.621976 0.054815 0.418045 O\n0.915761 0.218060 0.141813 O\n0.784239 0.235020 0.080730 O\n0.124996 0.561012 0.422360 O\n0.036890 0.254406 0.907434 O\n0.665494 0.282309 0.859928 O\n0.963110 0.745594 0.092566 O\n0.875004 0.438988 0.577640 O\n0.084239 0.781940 0.858187 O\n0.372612 0.554947 0.917898 O\n0.665494 0.717691 0.640072 O\n0.534363 0.725082 0.583041 O\n0.879757 0.059586 0.918774 O\n0.784239 0.764980 0.419270 O\n0.084239 0.218060 0.641813 O\n0.417363 0.781632 0.360482 O\n0.714076 0.225268 0.584905 O\n0.621976 0.945185 0.081955 O\n0.963110 0.254406 0.407434 O\n0.825897 0.266262 0.364578 O\n0.120243 0.059586 0.418774 O\n0.124996 0.438988 0.077640 O\n0.417363 0.218368 0.139518 O\n0.285924 0.225268 0.084905 O\n0.627388 0.554947 0.417898 O\n0.534363 0.274918 0.916959 O\n0.825897 0.733738 0.135422 O\n0.174103 0.266262 0.864578 O\n0.465637 0.725082 0.083041 O\n0.372612 0.445053 0.582102 O\n0.714076 0.774732 0.915095 O\n0.582637 0.781632 0.860482 O\n0.879757 0.940414 0.581226 O\n0.174103 0.733738 0.635422 O\n0.378024 0.054815 0.918045 O\n0.285924 0.774732 0.415095 O\n0.582637 0.218368 0.639518 O\n0.215761 0.235020 0.580730 O\n0.120243 0.940414 0.081226 O\n0.465637 0.274918 0.416959 O\n0.334506 0.282309 0.359928 O\n0.627388 0.445053 0.082102 O\n0.334506 0.717691 0.140072 O\n0.215761 0.764980 0.919270 O\n0.378024 0.945185 0.581955 O\n",
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],
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"density": 2.9161995467383663,
"density_atomic": 0.07652237803004443,
"volume": 1045.4458167595128,
"volume_molar": 7.869777331848691,
"formula_full": "Na6 Ca2 Sc6 Zn2 Si16 O48",
"formula_reduced": "Na3CaSc3Zn(SiO3)8",
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"energy": -618.97431462,
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"updated_at": "2021-11-28T01:34:37.869000Z",
"spacegroup": 13
},
{
"id": "mp-1202938",
"created_at": "2022-09-04T14:39:22.310920Z",
"structure_string": "Na4 Gd4 P8 H8 C4 O28\n1.0\n15.229583 0.000000 0.000000\n0.000000 6.669842 0.000000\n0.000000 0.169797 6.767366\nNa Gd P H C O\n4 4 8 8 4 28\ndirect\n0.528371 0.860448 0.700463 Na\n0.028371 0.639552 0.299537 Na\n0.471629 0.139552 0.299537 Na\n0.971629 0.360448 0.700463 Na\n0.397241 0.400400 0.825091 Gd\n0.897241 0.099600 0.174909 Gd\n0.602759 0.599600 0.174909 Gd\n0.102759 0.900400 0.825091 Gd\n0.593311 0.367751 0.679700 P\n0.093311 0.132249 0.320300 P\n0.406689 0.632249 0.320300 P\n0.906689 0.867751 0.679700 P\n0.340003 0.895312 0.969342 P\n0.840003 0.604688 0.030658 P\n0.659997 0.104688 0.030658 P\n0.159997 0.395312 0.969342 P\n0.261173 0.677037 0.192891 H\n0.761173 0.822963 0.807109 H\n0.738827 0.322963 0.807109 H\n0.238827 0.177037 0.192891 H\n0.298044 0.891129 0.318758 H\n0.798044 0.608871 0.681242 H\n0.701956 0.108871 0.681242 H\n0.201956 0.391129 0.318758 H\n0.317566 0.777516 0.211796 C\n0.817566 0.722484 0.788204 C\n0.682434 0.222484 0.788204 C\n0.182434 0.277516 0.211796 C\n0.397698 0.753535 0.851647 O\n0.897698 0.746465 0.148353 O\n0.602302 0.246465 0.148353 O\n0.102302 0.253535 0.851647 O\n0.515834 0.223164 0.637235 O\n0.015834 0.276836 0.362765 O\n0.484166 0.776836 0.362765 O\n0.984166 0.723164 0.637235 O\n0.629606 0.474890 0.493375 O\n0.129606 0.025110 0.506625 O\n0.370394 0.525110 0.506625 O\n0.870394 0.974890 0.493375 O\n0.387649 0.095341 0.005468 O\n0.887649 0.404659 0.994532 O\n0.612351 0.904659 0.994532 O\n0.112351 0.595341 0.005468 O\n0.248985 0.930945 0.875676 O\n0.748985 0.569055 0.124324 O\n0.751015 0.069055 0.124324 O\n0.251015 0.430945 0.875676 O\n0.559029 0.522754 0.828992 O\n0.059029 0.977246 0.171008 O\n0.440971 0.477246 0.171008 O\n0.940971 0.022754 0.828992 O\n0.337730 0.160484 0.586366 O\n0.837730 0.339516 0.413634 O\n0.662270 0.839516 0.413634 O\n0.162270 0.660484 0.586366 O\n",
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"formula_full": "Na4 Gd4 P8 H8 C4 O28",
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},
{
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"created_at": "2022-09-04T14:39:18.897621Z",
"structure_string": "Na12 Cu4 P4 H4 Cl4 O20\n1.0\n0.000000 6.887045 0.000000\n0.000000 0.000000 8.552762\n11.203735 0.000000 0.000000\nNa Cu P H Cl O\n12 4 4 4 4 20\ndirect\n0.959297 0.091102 0.246221 Na\n0.540703 0.408898 0.746221 Na\n0.459297 0.908898 0.753779 Na\n0.040703 0.591102 0.253779 Na\n0.040703 0.908898 0.753779 Na\n0.459297 0.591102 0.253779 Na\n0.540703 0.091102 0.246221 Na\n0.959297 0.408898 0.746221 Na\n0.250000 0.782675 0.481746 Na\n0.250000 0.717325 0.981746 Na\n0.750000 0.217325 0.518254 Na\n0.750000 0.282675 0.018254 Na\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.250000 0.181596 0.540347 P\n0.250000 0.318404 0.040347 P\n0.750000 0.818404 0.459653 P\n0.750000 0.681596 0.959653 P\n0.250000 0.040646 0.373861 H\n0.250000 0.459354 0.873861 H\n0.750000 0.959354 0.626139 H\n0.750000 0.540646 0.126139 H\n0.250000 0.631745 0.724723 Cl\n0.250000 0.868255 0.224723 Cl\n0.750000 0.368255 0.275277 Cl\n0.750000 0.131745 0.775277 Cl\n0.750000 0.476051 0.576318 O\n0.750000 0.023949 0.076318 O\n0.250000 0.523949 0.423682 O\n0.250000 0.976051 0.923682 O\n0.064820 0.275214 0.568407 O\n0.435180 0.224786 0.068407 O\n0.564820 0.724786 0.431593 O\n0.935180 0.775214 0.931593 O\n0.935180 0.724786 0.431593 O\n0.564820 0.775214 0.931593 O\n0.435180 0.275214 0.568407 O\n0.064820 0.224786 0.068407 O\n0.250000 0.152562 0.394060 O\n0.250000 0.347438 0.894060 O\n0.750000 0.847438 0.605940 O\n0.750000 0.652562 0.105940 O\n0.250000 0.017658 0.596804 O\n0.250000 0.482342 0.096804 O\n0.750000 0.982342 0.403196 O\n0.750000 0.517658 0.903196 O\n",
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},
{
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{
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"structure_string": "B4 H20 C4 N2 Cl2 O6\n1.0\n5.529878 -0.025232 -0.613172\n-1.001468 7.613980 -3.963992\n0.081680 0.062852 9.377507\nB H C N Cl O\n4 20 4 2 2 6\ndirect\n0.891171 0.662110 0.592887 B\n0.825603 0.465211 0.595898 B\n0.108829 0.337890 0.407113 B\n0.174397 0.534789 0.404102 B\n0.209499 0.081874 0.578117 H\n0.574616 0.530899 0.741970 H\n0.042640 0.735627 0.222939 H\n0.008376 0.724005 0.025478 H\n0.227035 0.381412 0.918545 H\n0.412051 0.957032 0.631171 H\n0.772965 0.618588 0.081455 H\n0.991624 0.275995 0.974522 H\n0.682321 0.805361 0.752543 H\n0.483129 0.191500 0.715472 H\n0.790501 0.918126 0.421883 H\n0.516871 0.808500 0.284528 H\n0.317679 0.194639 0.247457 H\n0.957360 0.264373 0.777061 H\n0.587949 0.042968 0.368829 H\n0.076056 0.998041 0.776856 H\n0.425384 0.469101 0.258030 H\n0.332390 0.114663 0.908523 H\n0.667610 0.885337 0.091477 H\n0.923944 0.001959 0.223144 H\n0.337977 0.081887 0.674686 C\n0.913299 0.731696 0.124876 C\n0.086701 0.268304 0.875124 C\n0.662023 0.918113 0.325314 C\n0.793062 0.893955 0.187267 N\n0.206938 0.106045 0.812733 N\n0.410581 0.752944 0.869221 Cl\n0.589419 0.247056 0.130779 Cl\n0.949882 0.325188 0.507411 O\n0.805902 0.817340 0.686771 O\n0.194098 0.182660 0.313229 O\n0.050118 0.674812 0.492589 O\n0.336338 0.569554 0.319292 O\n0.663662 0.430446 0.680708 O\n",
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