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{
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{
"id": "mp-1201527",
"created_at": "2022-09-04T14:41:14.023114Z",
"structure_string": "Cu4 Si4 Pb4 C4 Cl1 O28\n1.0\n-7.069175 7.069175 3.086265\n7.069175 -7.069175 3.086265\n7.069175 7.069175 -3.086265\nCu Si Pb C Cl O\n4 4 4 4 1 28\ndirect\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.388808 0.616538 0.005346 Si\n0.611192 0.383462 0.994654 Si\n0.616538 0.611192 0.227730 Si\n0.383462 0.388808 0.772270 Si\n0.967729 0.232379 0.200108 Pb\n0.032271 0.767621 0.799892 Pb\n0.232379 0.032271 0.264651 Pb\n0.767621 0.967729 0.735349 Pb\n0.144644 0.436189 0.580833 C\n0.855356 0.563811 0.419167 C\n0.436189 0.855356 0.291545 C\n0.563811 0.144644 0.708455 C\n0.000000 0.000000 0.000000 Cl\n0.123048 0.436947 0.013160 O\n0.423788 0.109889 0.986840 O\n0.436947 0.423788 0.313899 O\n0.109889 0.123048 0.686101 O\n0.876952 0.563053 0.986840 O\n0.576212 0.890111 0.013160 O\n0.563053 0.576212 0.686101 O\n0.890111 0.876952 0.313899 O\n0.804761 0.294537 0.099298 O\n0.195239 0.705463 0.900702 O\n0.294537 0.195239 0.489775 O\n0.705463 0.804761 0.510225 O\n0.365803 0.503423 0.869226 O\n0.634197 0.496577 0.130774 O\n0.503423 0.634197 0.137620 O\n0.496577 0.365803 0.862380 O\n0.137820 0.344931 0.482751 O\n0.862180 0.655069 0.517249 O\n0.344931 0.862180 0.207110 O\n0.655069 0.137820 0.792890 O\n0.968875 0.301340 0.629458 O\n0.671882 0.339418 0.370542 O\n0.301340 0.671882 0.332465 O\n0.339418 0.968875 0.667535 O\n0.031125 0.698660 0.370542 O\n0.328118 0.660582 0.629458 O\n0.698660 0.328118 0.667535 O\n0.660582 0.031125 0.332465 O\n",
"nsites": 45,
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"C",
"Cl",
"O"
],
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"density_atomic": 0.07294270135381041,
"volume": 616.9225866989265,
"volume_molar": 8.255988122498309,
"formula_full": "Cu4 Si4 Pb4 C4 Cl1 O28",
"formula_reduced": "Cu4Si4Pb4C4ClO28",
"formula_anonymous": "AB4C4D4E4F28",
"energy": -310.80821100000003,
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"spacegroup": 87
},
{
"id": "mp-1196143",
"created_at": "2022-09-04T14:41:14.170281Z",
"structure_string": "Na2 U2 Mn1 H8 C12 O28\n1.0\n6.501330 0.009699 0.575042\n2.747599 7.176329 2.018198\n0.059955 -0.050747 12.934751\nNa U Mn H C O\n2 2 1 8 12 28\ndirect\n0.745421 0.838636 0.791156 Na\n0.254579 0.161364 0.208844 Na\n0.764647 0.338148 0.805232 U\n0.235353 0.661852 0.194768 U\n0.500000 0.000000 0.500000 Mn\n0.928361 0.852736 0.578043 H\n0.071639 0.147264 0.421957 H\n0.824233 0.055514 0.603288 H\n0.175767 0.944486 0.396712 H\n0.740806 0.987309 0.306884 H\n0.259194 0.012691 0.693116 H\n0.662315 0.198434 0.318073 H\n0.337685 0.801566 0.681927 H\n0.309124 0.252390 0.776212 C\n0.690876 0.747610 0.223788 C\n0.216714 0.456591 0.781702 C\n0.783286 0.543409 0.218298 C\n0.803174 0.383678 0.545090 C\n0.196826 0.616322 0.454910 C\n0.700623 0.585130 0.561328 C\n0.299377 0.414870 0.438672 C\n0.525254 0.589088 0.978913 C\n0.474746 0.410912 0.021087 C\n0.973835 0.932910 0.974817 C\n0.026165 0.067090 0.025183 C\n0.169714 0.177736 0.770008 O\n0.830286 0.822264 0.229992 O\n0.009952 0.528804 0.790773 O\n0.990048 0.471196 0.209227 O\n0.354408 0.536695 0.775625 O\n0.645592 0.463305 0.224375 O\n0.516014 0.172682 0.776357 O\n0.483986 0.827318 0.223643 O\n0.824284 0.259003 0.634520 O\n0.175716 0.740997 0.365480 O\n0.688796 0.593254 0.659437 O\n0.311204 0.406746 0.340563 O\n0.636569 0.723169 0.483542 O\n0.363431 0.276831 0.516458 O\n0.856982 0.352173 0.455338 O\n0.143018 0.647827 0.544662 O\n0.634886 0.599019 0.892609 O\n0.365114 0.400981 0.107391 O\n0.456356 0.711852 0.032151 O\n0.543644 0.288148 0.967849 O\n0.886136 0.001210 0.882314 O\n0.113864 0.998790 0.117686 O\n0.019595 0.767359 0.027748 O\n0.980405 0.232641 0.972252 O\n0.791466 0.944417 0.599568 O\n0.208534 0.055583 0.400432 O\n0.679710 0.070750 0.356742 O\n0.320290 0.929250 0.643258 O\n",
"nsites": 53,
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"elements": [
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],
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"volume": 603.4743731615538,
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"formula_full": "Na2 U2 Mn1 H8 C12 O28",
"formula_reduced": "Na2U2MnH8(C3O7)4",
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"updated_at": "2021-11-28T01:35:16.776000Z",
"spacegroup": 2
},
{
"id": "mp-1211545",
"created_at": "2022-09-04T14:41:17.554640Z",
"structure_string": "K4 Li4 P4 H12 O12 F4\n1.0\n7.946638 0.000000 0.000000\n0.000000 5.539396 0.000000\n0.000000 5.338305 12.075830\nK Li P H O F\n4 4 4 12 12 4\ndirect\n0.264994 0.354620 0.854049 K\n0.735006 0.645380 0.145951 K\n0.764994 0.645380 0.645951 K\n0.235006 0.354620 0.354049 K\n0.053090 0.199694 0.617776 Li\n0.946910 0.800306 0.382224 Li\n0.553090 0.800306 0.882224 Li\n0.446910 0.199694 0.117776 Li\n0.207994 0.738165 0.553396 P\n0.792006 0.261835 0.446604 P\n0.707994 0.261835 0.946604 P\n0.292006 0.738165 0.053396 P\n0.087320 0.813803 0.801472 H\n0.912680 0.186197 0.198528 H\n0.587320 0.186197 0.698528 H\n0.412680 0.813803 0.301472 H\n0.896244 0.003871 0.821367 H\n0.103756 0.996129 0.178633 H\n0.396244 0.996129 0.678633 H\n0.603756 0.003871 0.321367 H\n0.982426 0.921634 0.811201 H\n0.017574 0.078366 0.188799 H\n0.482426 0.078366 0.688799 H\n0.517574 0.921634 0.311201 H\n0.325147 0.768711 0.934792 O\n0.674853 0.231289 0.065208 O\n0.825147 0.231289 0.565208 O\n0.174853 0.768711 0.434792 O\n0.123406 0.499937 0.642883 O\n0.876594 0.500063 0.357117 O\n0.623406 0.500063 0.857117 O\n0.376594 0.499937 0.142883 O\n0.189718 0.993692 0.569307 O\n0.810282 0.006308 0.430693 O\n0.689718 0.006308 0.930693 O\n0.310282 0.993692 0.069307 O\n0.408558 0.673639 0.571649 F\n0.591442 0.326361 0.428351 F\n0.908558 0.326361 0.928351 F\n0.091442 0.673639 0.071649 F\n",
"nsites": 40,
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"elements": [
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],
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"density_atomic": 0.07524838060325895,
"volume": 531.5729013611176,
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"formula_full": "K4 Li4 P4 H12 O12 F4",
"formula_reduced": "KLiPH3O3F",
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"energy": -208.80672924000004,
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"updated_at": "2021-11-28T01:35:18.561000Z",
"spacegroup": 14
},
{
"id": "mp-534889",
"created_at": "2022-09-04T14:41:13.424520Z",
"structure_string": "Na3 Ca3 Mg3 Cr3 Si12 O36\n1.0\n4.464197 4.906514 0.000000\n-4.464197 4.906514 0.000000\n0.000000 4.647700 15.344243\nNa Ca Mg Cr Si O\n3 3 3 3 12 36\ndirect\n0.700922 0.299928 0.331834 Na\n0.301338 0.698662 0.500000 Na\n0.700072 0.299078 0.668166 Na\n0.299390 0.700882 0.835092 Ca\n0.702942 0.297058 0.000000 Ca\n0.299118 0.700610 0.164908 Ca\n0.905517 0.096909 0.831635 Mg\n0.090372 0.909628 0.000000 Mg\n0.903091 0.094483 0.168365 Mg\n0.091430 0.906024 0.334721 Cr\n0.904227 0.095773 0.500000 Cr\n0.093976 0.908570 0.665279 Cr\n0.381795 0.193332 0.838437 Si\n0.804936 0.621127 0.826464 Si\n0.192926 0.379099 0.005937 Si\n0.620901 0.807074 0.994063 Si\n0.378873 0.195064 0.173536 Si\n0.806668 0.618205 0.161563 Si\n0.199125 0.380063 0.340644 Si\n0.617588 0.801234 0.327632 Si\n0.382911 0.200966 0.506568 Si\n0.799034 0.617089 0.493432 Si\n0.198766 0.382412 0.672368 Si\n0.619937 0.800875 0.659356 Si\n0.333153 0.370026 0.750583 O\n0.612377 0.102319 0.813247 O\n0.200794 0.028341 0.868658 O\n0.974602 0.800164 0.793458 O\n0.891759 0.388980 0.854960 O\n0.365816 0.337486 0.915538 O\n0.637303 0.663843 0.917554 O\n0.109472 0.613405 0.977236 O\n0.027494 0.200766 0.036151 O\n0.799234 0.972506 0.963849 O\n0.386595 0.890528 0.022764 O\n0.336157 0.362697 0.082446 O\n0.662514 0.634184 0.084462 O\n0.611020 0.108241 0.145040 O\n0.199836 0.025398 0.206542 O\n0.971659 0.799206 0.131342 O\n0.897681 0.387623 0.186753 O\n0.356821 0.341408 0.247957 O\n0.629974 0.666847 0.249417 O\n0.112338 0.616279 0.313075 O\n0.033489 0.194087 0.371491 O\n0.805889 0.961052 0.299809 O\n0.382858 0.893049 0.352335 O\n0.337677 0.360906 0.416074 O\n0.660316 0.634682 0.417729 O\n0.615699 0.106153 0.481789 O\n0.194677 0.035444 0.537290 O\n0.964556 0.805323 0.462710 O\n0.893847 0.384301 0.518211 O\n0.365318 0.339684 0.582271 O\n0.639094 0.662323 0.583926 O\n0.106951 0.617142 0.647665 O\n0.038948 0.194111 0.700191 O\n0.805913 0.966511 0.628509 O\n0.383721 0.887662 0.686925 O\n0.658592 0.643179 0.752043 O\n",
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],
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"density": 3.2883006283224865,
"density_atomic": 0.08926051607340368,
"volume": 672.1897053637781,
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"formula_full": "Na3 Ca3 Mg3 Cr3 Si12 O36",
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{
"id": "mp-720554",
"created_at": "2022-09-04T14:41:14.240785Z",
"structure_string": "Li4 P4 H16 N4 O12 F4\n1.0\n5.070609 0.000000 0.000000\n0.000000 5.526439 0.000000\n0.000000 0.036474 14.528363\nLi P H N O F\n4 4 16 4 12 4\ndirect\n0.445019 0.815314 0.745336 Li\n0.945019 0.184686 0.754664 Li\n0.554981 0.184686 0.254664 Li\n0.054981 0.815314 0.245336 Li\n0.440816 0.298161 0.855974 P\n0.940816 0.701839 0.644026 P\n0.559184 0.701839 0.144026 P\n0.059184 0.298161 0.355974 P\n0.520493 0.273518 0.516585 H\n0.020493 0.726482 0.983415 H\n0.479507 0.726482 0.483415 H\n0.979507 0.273518 0.016585 H\n0.274738 0.298316 0.597037 H\n0.774738 0.701684 0.902963 H\n0.725262 0.701684 0.402963 H\n0.225262 0.298316 0.097037 H\n0.506524 0.067094 0.601990 H\n0.006524 0.932906 0.898010 H\n0.493476 0.932906 0.398010 H\n0.993476 0.067094 0.101990 H\n0.590527 0.355394 0.624381 H\n0.090527 0.644606 0.875619 H\n0.409473 0.644606 0.375619 H\n0.909473 0.355394 0.124381 H\n0.470091 0.248112 0.584597 N\n0.970091 0.751888 0.915403 N\n0.529909 0.751888 0.415403 N\n0.029909 0.248112 0.084597 N\n0.579124 0.127071 0.789736 O\n0.079124 0.872929 0.710264 O\n0.420876 0.872929 0.210264 O\n0.920876 0.127071 0.289736 O\n0.495957 0.565821 0.839670 O\n0.995957 0.434179 0.660330 O\n0.504043 0.434179 0.160330 O\n0.004043 0.565821 0.339670 O\n0.149004 0.239561 0.871969 O\n0.649004 0.760439 0.628031 O\n0.850996 0.760439 0.128031 O\n0.350996 0.239561 0.371969 O\n0.578772 0.244723 0.955109 F\n0.078772 0.755277 0.544891 F\n0.421228 0.755277 0.044891 F\n0.921228 0.244723 0.455109 F\n",
"nsites": 44,
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"formula_full": "Li4 P4 H16 N4 O12 F4",
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"spacegroup": 14
},
{
"id": "mp-1232413",
"created_at": "2022-09-04T14:41:14.088038Z",
"structure_string": "Na6 Cu2 P4 H12 N2 O26\n1.0\n7.088369 0.000000 -2.205752\n0.000000 8.471748 0.000000\n-0.040892 0.000000 10.105809\nNa Cu P H N O\n6 2 4 12 2 26\ndirect\n0.961699 0.465776 0.177377 Na\n0.038301 0.965776 0.822623 Na\n0.038301 0.534224 0.822623 Na\n0.961699 0.034224 0.177377 Na\n0.157190 0.750000 0.427862 Na\n0.842810 0.250000 0.572138 Na\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.671997 0.750000 0.240672 P\n0.328003 0.250000 0.759328 P\n0.274202 0.750000 0.122933 P\n0.725798 0.250000 0.877067 P\n0.196344 0.398124 0.477519 H\n0.803656 0.898124 0.522481 H\n0.803656 0.601876 0.522481 H\n0.196344 0.101876 0.477519 H\n0.320384 0.438123 0.383024 H\n0.679616 0.938123 0.616976 H\n0.679616 0.561877 0.616976 H\n0.320384 0.061877 0.383024 H\n0.263534 0.250000 0.139902 H\n0.736466 0.750000 0.860098 H\n0.086008 0.250000 0.008812 H\n0.913992 0.750000 0.991188 H\n0.620395 0.250000 0.279863 N\n0.379605 0.750000 0.720137 N\n0.811705 0.750000 0.386263 O\n0.188295 0.250000 0.613737 O\n0.685211 0.599273 0.159234 O\n0.314789 0.099273 0.840766 O\n0.314789 0.400727 0.840766 O\n0.685211 0.900727 0.159234 O\n0.460691 0.750000 0.260106 O\n0.539309 0.250000 0.739894 O\n0.281889 0.597534 0.041578 O\n0.718111 0.097533 0.958422 O\n0.718111 0.402467 0.958422 O\n0.281889 0.902466 0.041578 O\n0.104291 0.750000 0.177651 O\n0.895709 0.250000 0.822349 O\n0.799185 0.250000 0.307336 O\n0.200815 0.750000 0.692664 O\n0.546951 0.250000 0.378677 O\n0.453049 0.750000 0.621323 O\n0.514592 0.250000 0.155498 O\n0.485408 0.750000 0.844502 O\n0.203347 0.469478 0.401630 O\n0.796653 0.969478 0.598370 O\n0.796653 0.530522 0.598370 O\n0.203347 0.030522 0.401630 O\n0.123540 0.250000 0.110790 O\n0.876460 0.750000 0.889210 O\n",
"nsites": 52,
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"elements": [
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],
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"formula_full": "Na6 Cu2 P4 H12 N2 O26",
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"spacegroup": 11
},
{
"id": "mp-1235879",
"created_at": "2022-09-04T14:41:16.885150Z",
"structure_string": "Sr2 Li1 Pr2 Fe2 Ru2 O12\n1.0\n0.109661 -5.906955 -0.078309\n-5.518335 0.114707 0.057899\n0.080511 -0.108215 -7.937308\nSr Li Pr Fe Ru O\n2 1 2 2 2 12\ndirect\n0.551855 0.510939 0.754901 Sr\n0.903629 0.033841 0.220557 Sr\n0.215384 0.867533 0.361643 Li\n0.071344 0.984963 0.747466 Pr\n0.436222 0.451650 0.250213 Pr\n0.996060 0.510254 0.996459 Fe\n0.548669 0.985147 0.515132 Fe\n0.000848 0.489654 0.500694 Ru\n0.493991 0.997208 0.996929 Ru\n0.980852 0.408004 0.746548 O\n0.482406 0.068218 0.748945 O\n0.039345 0.591988 0.253797 O\n0.501233 0.899742 0.254531 O\n0.195055 0.192953 0.449396 O\n0.701568 0.304311 0.040722 O\n0.790123 0.802192 0.952165 O\n0.300708 0.699282 0.543744 O\n0.814572 0.794793 0.544543 O\n0.275342 0.717014 0.953743 O\n0.213193 0.214295 0.033369 O\n0.701885 0.297447 0.451172 O\n",
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],
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},
{
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"structure_string": "Zn4 Si16 H140 C52 Cl4 O4\n1.0\n-9.793321 0.000000 2.649780\n-0.072414 0.000000 -13.365889\n0.000000 -21.645581 0.000000\nZn Si H C Cl O\n4 16 140 52 4 4\ndirect\n0.423100 0.423090 0.562164 Zn\n0.923100 0.923090 0.937836 Zn\n0.576900 0.576910 0.437836 Zn\n0.076900 0.076910 0.062164 Zn\n0.389741 0.268896 0.622705 Si\n0.889741 0.768896 0.877295 Si\n0.610259 0.731104 0.377295 Si\n0.110259 0.231104 0.122705 Si\n0.609685 0.245750 0.640519 Si\n0.109685 0.745750 0.859481 Si\n0.390315 0.754250 0.359481 Si\n0.890315 0.254250 0.140519 Si\n0.288575 0.280875 0.720143 Si\n0.788575 0.780875 0.779857 Si\n0.711425 0.719125 0.279857 Si\n0.211425 0.219125 0.220143 Si\n0.257300 0.129389 0.564664 Si\n0.757300 0.629389 0.935336 Si\n0.742700 0.870611 0.435336 Si\n0.242700 0.370611 0.064664 Si\n0.561270 0.051362 0.638917 H\n0.061270 0.551362 0.861083 H\n0.438730 0.948638 0.361083 H\n0.938730 0.448638 0.138917 H\n0.562333 0.097000 0.716197 H\n0.062333 0.597000 0.783803 H\n0.437667 0.903000 0.283803 H\n0.937667 0.403000 0.216197 H\n0.718543 0.110537 0.675523 H\n0.218543 0.610537 0.824477 H\n0.281457 0.889463 0.324477 H\n0.781457 0.389463 0.175523 H\n0.670111 0.208903 0.531394 H\n0.170111 0.708903 0.968606 H\n0.329888 0.791097 0.468606 H\n0.829889 0.291097 0.031394 H\n0.816571 0.254777 0.578770 H\n0.316571 0.754777 0.921230 H\n0.183429 0.745223 0.421230 H\n0.683429 0.245223 0.078770 H\n0.727644 0.343422 0.548736 H\n0.227644 0.843422 0.951264 H\n0.272356 0.656578 0.451264 H\n0.772356 0.156578 0.048736 H\n0.657520 0.336576 0.743578 H\n0.157520 0.836576 0.756422 H\n0.342480 0.663424 0.256422 H\n0.842480 0.163424 0.243578 H\n0.719209 0.423032 0.681377 H\n0.219209 0.923032 0.818623 H\n0.280791 0.576968 0.318623 H\n0.780791 0.076968 0.181377 H\n0.809154 0.330731 0.704118 H\n0.309154 0.830731 0.795882 H\n0.190846 0.669269 0.295882 H\n0.690846 0.169269 0.204118 H\n0.427775 0.190734 0.785814 H\n0.927775 0.690734 0.714186 H\n0.572225 0.809266 0.214186 H\n0.072225 0.309266 0.285814 H\n0.272274 0.102829 0.763098 H\n0.772274 0.602829 0.736902 H\n0.727726 0.897171 0.236902 H\n0.227726 0.397171 0.263098 H\n0.272222 0.195256 0.822143 H\n0.772222 0.695256 0.677857 H\n0.727778 0.804744 0.177857 H\n0.227778 0.304744 0.322143 H\n0.469713 0.430978 0.762131 H\n0.969713 0.930978 0.737869 H\n0.530287 0.569022 0.237869 H\n0.030287 0.069022 0.262131 H\n0.311274 0.413316 0.801634 H\n0.811274 0.913316 0.698366 H\n0.688726 0.586684 0.198366 H\n0.188726 0.086684 0.301634 H\n0.334373 0.473515 0.727494 H\n0.834373 0.973515 0.772506 H\n0.665627 0.526485 0.272506 H\n0.165627 0.026485 0.227494 H\n0.043995 0.184652 0.698694 H\n0.543995 0.684652 0.801306 H\n0.956005 0.815348 0.301306 H\n0.456005 0.315348 0.198694 H\n0.068591 0.320438 0.688354 H\n0.568591 0.820438 0.811646 H\n0.931409 0.679562 0.311646 H\n0.431409 0.179562 0.188354 H\n0.061650 0.267576 0.764171 H\n0.561650 0.767576 0.735829 H\n0.938350 0.732424 0.235829 H\n0.438350 0.232424 0.264171 H\n0.026843 0.163802 0.581847 H\n0.526843 0.663802 0.918153 H\n0.973157 0.836198 0.418153 H\n0.473157 0.336198 0.081847 H\n0.031861 0.089386 0.514049 H\n0.531861 0.589386 0.985951 H\n0.968139 0.910614 0.485951 H\n0.468139 0.410614 0.014049 H\n0.105487 0.225140 0.513099 H\n0.605487 0.725140 0.986901 H\n0.894513 0.774860 0.486901 H\n0.394513 0.274860 0.013099 H\n0.161503 0.000914 0.649536 H\n0.661503 0.500914 0.850464 H\n0.838497 0.999086 0.350464 H\n0.338497 0.499086 0.149536 H\n0.310963 0.976622 0.616575 H\n0.810963 0.476622 0.883425 H\n0.689037 0.023378 0.383425 H\n0.189037 0.523378 0.116575 H\n0.153898 0.941701 0.575510 H\n0.653898 0.441701 0.924490 H\n0.846102 0.058299 0.424490 H\n0.346102 0.558299 0.075510 H\n0.366430 0.178845 0.460971 H\n0.866430 0.678845 0.039029 H\n0.633570 0.821155 0.539029 H\n0.133570 0.321155 0.960971 H\n0.274250 0.046269 0.464570 H\n0.774250 0.546269 0.035430 H\n0.725750 0.953731 0.535430 H\n0.225750 0.453731 0.964570 H\n0.439319 0.086682 0.498433 H\n0.939319 0.586682 0.001567 H\n0.560681 0.913318 0.501567 H\n0.060681 0.413318 0.998433 H\n0.097425 0.419629 0.591716 H\n0.597425 0.919629 0.908284 H\n0.902575 0.580371 0.408284 H\n0.402575 0.080371 0.091716 H\n0.128941 0.497910 0.524013 H\n0.628941 0.997910 0.975987 H\n0.871059 0.502090 0.475987 H\n0.371059 0.002090 0.024013 H\n0.010772 0.543124 0.645748 H\n0.510772 0.043124 0.854252 H\n0.989228 0.456876 0.354252 H\n0.489228 0.956876 0.145748 H\n0.002712 0.601770 0.573379 H\n0.502712 0.101770 0.926621 H\n0.997288 0.398230 0.426621 H\n0.497288 0.898230 0.073379 H\n0.182347 0.689112 0.674048 H\n0.682347 0.189112 0.825952 H\n0.817653 0.310888 0.325952 H\n0.317653 0.810888 0.174048 H\n0.192640 0.738996 0.598187 H\n0.692640 0.238996 0.901813 H\n0.807360 0.261004 0.401813 H\n0.307360 0.761004 0.098187 H\n0.390744 0.682939 0.580240 H\n0.890744 0.182939 0.919760 H\n0.609256 0.317061 0.419760 H\n0.109256 0.817061 0.080240 H\n0.381457 0.632955 0.656818 H\n0.881457 0.132955 0.843182 H\n0.618543 0.367045 0.343182 H\n0.118543 0.867045 0.156818 H\n0.611448 0.113405 0.670787 C\n0.111448 0.613405 0.829213 C\n0.388552 0.886595 0.329213 C\n0.888552 0.386595 0.170787 C\n0.714989 0.265157 0.567429 C\n0.214989 0.765157 0.932571 C\n0.285011 0.734843 0.432571 C\n0.785011 0.234843 0.067429 C\n0.706943 0.343523 0.698045 C\n0.206943 0.843523 0.801955 C\n0.293057 0.656477 0.301955 C\n0.793057 0.156477 0.198045 C\n0.318826 0.182717 0.777703 C\n0.818826 0.682717 0.722297 C\n0.681174 0.817283 0.222297 C\n0.181174 0.317283 0.277703 C\n0.358762 0.412590 0.755864 C\n0.858762 0.912590 0.744136 C\n0.641238 0.587410 0.244136 C\n0.141237 0.087410 0.255864 C\n0.097387 0.261064 0.716479 C\n0.597387 0.761064 0.783521 C\n0.902613 0.738936 0.283521 C\n0.402613 0.238936 0.216479 C\n0.089404 0.155222 0.541777 C\n0.589404 0.655222 0.958223 C\n0.910596 0.844778 0.458223 C\n0.410596 0.344778 0.041777 C\n0.217602 0.000559 0.606195 C\n0.717602 0.500559 0.893805 C\n0.782398 0.999441 0.393805 C\n0.282398 0.499441 0.106195 C\n0.344246 0.109404 0.490195 C\n0.844246 0.609403 0.009805 C\n0.655754 0.890597 0.509805 C\n0.155754 0.390597 0.990195 C\n0.138698 0.499123 0.574848 C\n0.638698 0.999123 0.925152 C\n0.861302 0.500877 0.425152 C\n0.361302 0.000877 0.074848 C\n0.072325 0.577375 0.605473 C\n0.572325 0.077375 0.894527 C\n0.927675 0.422625 0.394527 C\n0.427675 0.922625 0.105473 C\n0.191521 0.669228 0.625151 C\n0.691521 0.169228 0.874849 C\n0.808479 0.330772 0.374849 C\n0.308479 0.830772 0.125151 C\n0.322591 0.634176 0.614323 C\n0.822591 0.134176 0.885677 C\n0.677409 0.365824 0.385677 C\n0.177409 0.865824 0.114323 C\n0.622206 0.564389 0.547618 Cl\n0.122206 0.064389 0.952382 Cl\n0.377794 0.435611 0.452382 Cl\n0.877794 0.935611 0.047618 Cl\n0.281948 0.528149 0.591588 O\n0.781948 0.028149 0.908412 O\n0.718052 0.471851 0.408412 O\n0.218052 0.971851 0.091588 O\n",
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],
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},
{
"id": "mp-600228",
"created_at": "2022-09-04T14:41:19.935989Z",
"structure_string": "H32 Ru4 C20 N4 Cl12 O12\n1.0\n9.998660 0.000000 0.000000\n0.000000 11.766379 0.000000\n0.000000 5.735877 10.305328\nH Ru C N Cl O\n32 4 20 4 12 12\ndirect\n0.656350 0.477433 0.538903 H\n0.386634 0.499226 0.325566 H\n0.269300 0.738686 0.621669 H\n0.613366 0.500774 0.674434 H\n0.572919 0.344243 0.349674 H\n0.724905 0.421821 0.360084 H\n0.927081 0.344243 0.849674 H\n0.393558 0.659276 0.308177 H\n0.427081 0.655757 0.650326 H\n0.653978 0.352150 0.156945 H\n0.153978 0.647850 0.343055 H\n0.730700 0.261314 0.378331 H\n0.156350 0.522567 0.961097 H\n0.846022 0.352150 0.656945 H\n0.224905 0.578179 0.139916 H\n0.149060 0.496963 0.360474 H\n0.346022 0.647850 0.843055 H\n0.843650 0.477433 0.038903 H\n0.775095 0.421821 0.860084 H\n0.275095 0.578179 0.639916 H\n0.106442 0.659276 0.808177 H\n0.886634 0.500774 0.174434 H\n0.072919 0.655757 0.150326 H\n0.343650 0.522567 0.461097 H\n0.893558 0.340724 0.191823 H\n0.649060 0.503037 0.139526 H\n0.769300 0.261314 0.878331 H\n0.850940 0.503037 0.639526 H\n0.113366 0.499226 0.825566 H\n0.350940 0.496963 0.860474 H\n0.230700 0.738686 0.121669 H\n0.606442 0.340724 0.691823 H\n0.373722 0.171633 0.137804 Ru\n0.626278 0.828367 0.862196 Ru\n0.126278 0.171633 0.637804 Ru\n0.873722 0.828367 0.362196 Ru\n0.879895 0.985923 0.368910 C\n0.365552 0.086606 0.321421 C\n0.813816 0.813586 0.879985 C\n0.865552 0.913394 0.178579 C\n0.158569 0.565576 0.855265 C\n0.634448 0.913394 0.678579 C\n0.680456 0.355931 0.329392 C\n0.620105 0.985923 0.868910 C\n0.319544 0.644069 0.670608 C\n0.658569 0.434424 0.644735 C\n0.186184 0.186414 0.120015 C\n0.686184 0.813586 0.379985 C\n0.379895 0.014077 0.131090 C\n0.313816 0.186414 0.620015 C\n0.819544 0.355931 0.829392 C\n0.841431 0.434424 0.144735 C\n0.120105 0.014077 0.631090 C\n0.341431 0.565576 0.355265 C\n0.180456 0.644069 0.170608 C\n0.134448 0.086606 0.821421 C\n0.301166 0.586319 0.813555 N\n0.801166 0.413681 0.686445 N\n0.198834 0.586319 0.313555 N\n0.698834 0.413681 0.186445 N\n0.380399 0.838012 0.846577 Cl\n0.121339 0.380282 0.634932 Cl\n0.619601 0.161988 0.153423 Cl\n0.878661 0.619718 0.365068 Cl\n0.109388 0.288838 0.400897 Cl\n0.119601 0.838012 0.346577 Cl\n0.890612 0.711162 0.599103 Cl\n0.880399 0.161988 0.653423 Cl\n0.378661 0.380282 0.134932 Cl\n0.609388 0.711162 0.099103 Cl\n0.621339 0.619718 0.865068 Cl\n0.390612 0.288838 0.900897 Cl\n0.928468 0.801104 0.892912 O\n0.613085 0.080455 0.875206 O\n0.862440 0.964100 0.066634 O\n0.137560 0.035900 0.933366 O\n0.637560 0.964100 0.566634 O\n0.386915 0.919545 0.124794 O\n0.362440 0.035900 0.433366 O\n0.886915 0.080455 0.375206 O\n0.428468 0.198896 0.607088 O\n0.571532 0.801104 0.392912 O\n0.113085 0.919545 0.624794 O\n0.071532 0.198896 0.107088 O\n",
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},
{
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"formula_full": "K4 B4 H16 C16 N32 O16",
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"updated_at": "2021-11-28T01:35:15.485000Z",
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},
{
"id": "mp-1200870",
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"structure_string": "Te2 As2 H2 Xe2 N2 F22\n1.0\n5.706633 0.000000 0.000000\n0.491589 7.425616 0.000000\n1.194457 0.431471 12.802934\nTe As H Xe N F\n2 2 2 2 2 22\ndirect\n0.276638 0.255153 0.396017 Te\n0.723362 0.744847 0.603983 Te\n0.111015 0.245398 0.852479 As\n0.888985 0.754602 0.147521 As\n0.464888 0.478284 0.262159 H\n0.535112 0.521716 0.737841 H\n0.386096 0.260613 0.121510 Xe\n0.613904 0.739387 0.878490 Xe\n0.493656 0.338452 0.267324 N\n0.506344 0.661548 0.732676 N\n0.104641 0.178857 0.517508 F\n0.895359 0.821143 0.482492 F\n0.991218 0.313723 0.335801 F\n0.008782 0.686277 0.664199 F\n0.272065 0.489677 0.446416 F\n0.727935 0.510323 0.553584 F\n0.286742 0.023982 0.342301 F\n0.713258 0.976018 0.657699 F\n0.553524 0.194608 0.460248 F\n0.446476 0.805392 0.539752 F\n0.342022 0.275121 0.753237 F\n0.657978 0.724879 0.246763 F\n0.096947 0.021475 0.816212 F\n0.903053 0.978525 0.183788 F\n0.896008 0.213049 0.958261 F\n0.103992 0.786951 0.041739 F\n0.894257 0.327722 0.771149 F\n0.105743 0.672278 0.228851 F\n0.148373 0.465431 0.894486 F\n0.851627 0.534569 0.105514 F\n0.335830 0.163353 0.941749 F\n0.664170 0.836647 0.058251 F\n",
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},
{
"id": "mp-756691",
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"structure_string": "Li12 Co2 Ni2 P4 C4 O28\n1.0\n0.444944 4.973049 6.434921\n-0.444921 -4.973064 6.434936\n7.979106 -4.874334 0.000023\nLi Co Ni P C O\n12 2 2 4 4 28\ndirect\n0.571529 0.678481 0.104099 Li\n0.071404 0.178586 0.103984 Li\n0.928652 0.821287 0.895590 Li\n0.428717 0.321340 0.895586 Li\n0.277993 0.739338 0.274412 Li\n0.777974 0.239323 0.274474 Li\n0.510663 0.972002 0.274416 Li\n0.010676 0.472033 0.274476 Li\n0.987945 0.527089 0.726513 Li\n0.487828 0.027072 0.726477 Li\n0.222926 0.762150 0.726469 Li\n0.722925 0.262054 0.726521 Li\n0.064445 0.185550 0.667073 Co\n0.564496 0.685502 0.666991 Co\n0.937343 0.812738 0.331957 Ni\n0.437270 0.312668 0.331930 Ni\n0.695461 0.554542 0.411555 P\n0.195446 0.054556 0.411525 P\n0.802348 0.947671 0.586234 P\n0.302328 0.447652 0.586229 P\n0.738514 0.011444 0.041803 C\n0.238557 0.511489 0.041800 C\n0.763312 0.486684 0.960379 C\n0.263334 0.986665 0.960328 C\n0.878003 0.871934 0.071105 O\n0.378065 0.371996 0.071099 O\n0.370118 0.879880 0.104362 O\n0.870073 0.379930 0.104419 O\n0.708723 0.041263 0.164699 O\n0.208747 0.541278 0.164699 O\n0.666560 0.083438 0.421091 O\n0.166560 0.583446 0.421092 O\n0.548776 0.701224 0.433067 O\n0.048783 0.201214 0.433085 O\n0.947881 0.802199 0.562669 O\n0.447801 0.302126 0.562661 O\n0.830226 0.419775 0.577734 O\n0.330235 0.919758 0.577649 O\n0.794000 0.455987 0.837835 O\n0.293957 0.956068 0.837734 O\n0.131499 0.618563 0.897719 O\n0.631441 0.118499 0.897720 O\n0.623941 0.626062 0.930589 O\n0.123950 0.126020 0.930594 O\n0.601830 0.460479 0.306401 O\n0.101784 0.960549 0.306302 O\n0.789521 0.648179 0.306403 O\n0.289457 0.148215 0.306304 O\n0.897576 0.039599 0.693039 O\n0.397575 0.539562 0.693039 O\n0.710437 0.852421 0.693038 O\n0.210401 0.352419 0.693035 O\n",
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}
]
}