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{
"id": "mp-1210199",
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"structure_string": "Na2 Ca2 Al2 P2 H2 O10 F4\n1.0\n7.299541 0.000000 0.000000\n0.000000 5.593972 0.000000\n0.000000 2.216684 6.594452\nNa Ca Al P H O F\n2 2 2 2 2 10 4\ndirect\n0.250000 0.971103 0.541757 Na\n0.750000 0.028897 0.458243 Na\n0.500000 0.000000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.250000 0.463968 0.134382 P\n0.750000 0.536032 0.865618 P\n0.250000 0.479208 0.729530 H\n0.750000 0.520792 0.270470 H\n0.423357 0.416972 0.270793 O\n0.576643 0.583028 0.729207 O\n0.923357 0.583028 0.729207 O\n0.076643 0.416972 0.270793 O\n0.250000 0.739291 0.987101 O\n0.750000 0.260709 0.012899 O\n0.250000 0.271433 0.015036 O\n0.750000 0.728567 0.984964 O\n0.250000 0.528234 0.580266 O\n0.750000 0.471766 0.419734 O\n0.499486 0.843826 0.349363 F\n0.500514 0.156174 0.650637 F\n0.999486 0.156174 0.650637 F\n0.000514 0.843826 0.349363 F\n",
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{
"id": "mp-752436",
"created_at": "2022-09-04T14:47:43.665800Z",
"structure_string": "Li4 Mn2 Nb6 O16\n1.0\n3.067229 -5.312596 0.000000\n3.067229 5.312596 0.000000\n0.000000 0.000000 10.261598\nLi Mn Nb O\n4 2 6 16\ndirect\n0.333333 0.666667 0.890363 Li\n0.000000 0.000000 0.995273 Li\n0.000000 0.000000 0.495273 Li\n0.666667 0.333333 0.390363 Li\n0.333333 0.666667 0.501185 Mn\n0.666667 0.333333 0.001185 Mn\n0.176790 0.823210 0.214101 Nb\n0.176790 0.353581 0.214101 Nb\n0.646419 0.823210 0.214101 Nb\n0.353581 0.176790 0.714101 Nb\n0.823210 0.646419 0.714101 Nb\n0.823210 0.176790 0.714101 Nb\n0.156507 0.843493 0.606186 O\n0.025612 0.512806 0.335861 O\n0.333333 0.666667 0.084542 O\n0.000000 0.000000 0.314115 O\n0.000000 0.000000 0.814115 O\n0.156507 0.313014 0.606186 O\n0.487194 0.974388 0.335861 O\n0.487194 0.512806 0.335861 O\n0.313014 0.156507 0.106186 O\n0.686986 0.843493 0.606186 O\n0.512806 0.487194 0.835861 O\n0.512806 0.025612 0.835861 O\n0.666667 0.333333 0.584542 O\n0.843493 0.686986 0.106186 O\n0.974388 0.487194 0.835861 O\n0.843493 0.156507 0.106186 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.722402859080021,
"density_atomic": 0.08372594266487779,
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"volume_molar": 7.192681943402266,
"formula_full": "Li4 Mn2 Nb6 O16",
"formula_reduced": "Li2MnNb3O8",
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"updated_at": "2021-11-28T01:38:17.027000Z",
"spacegroup": 186
},
{
"id": "mp-1193031",
"created_at": "2022-09-04T14:47:43.791087Z",
"structure_string": "Zr2 P4 N6 O16 F2\n1.0\n3.393798 8.447176 0.000000\n-3.393798 8.447176 0.000000\n0.000000 5.047645 8.721318\nZr P N O F\n2 4 6 16 2\ndirect\n0.450408 0.815128 0.692244 Zr\n0.184872 0.549592 0.307756 Zr\n0.969070 0.316220 0.590957 P\n0.683780 0.030930 0.409043 P\n0.522012 0.678043 0.059254 P\n0.321957 0.477988 0.940746 P\n0.841684 0.158316 0.000000 N\n0.598117 0.871752 0.136070 N\n0.128248 0.401883 0.863930 N\n0.827107 0.103018 0.657643 N\n0.896982 0.172893 0.342357 N\n0.438238 0.561762 0.500000 N\n0.453384 0.903949 0.118503 O\n0.096051 0.546616 0.881497 O\n0.746184 0.489779 0.079654 O\n0.510221 0.253816 0.920346 O\n0.473245 0.801499 0.899005 O\n0.198501 0.526755 0.100995 O\n0.052223 0.388568 0.426821 O\n0.611432 0.947777 0.573179 O\n0.136123 0.129626 0.689710 O\n0.870374 0.863877 0.310290 O\n0.756664 0.494487 0.672434 O\n0.505513 0.243336 0.327566 O\n0.902803 0.191723 0.556838 O\n0.808277 0.097197 0.443162 O\n0.332870 0.687206 0.175228 O\n0.312794 0.667130 0.824772 O\n0.439244 0.854578 0.487558 F\n0.145422 0.560756 0.512442 F\n",
"nsites": 30,
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"O",
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],
"chemical_system": "F-N-O-P-Zr",
"density": 2.2726402768592324,
"density_atomic": 0.05999452296996172,
"volume": 500.0456460837352,
"volume_molar": 10.037817557137988,
"formula_full": "Zr2 P4 N6 O16 F2",
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"spacegroup": 5
},
{
"id": "mp-1185912",
"created_at": "2022-09-04T14:47:43.829243Z",
"structure_string": "Mg2 In4\n1.0\n1.717959 5.845186 0.000000\n-1.717959 5.845186 0.000000\n0.000000 2.948364 7.555035\nMg In\n2 4\ndirect\n0.026946 0.026946 0.699230 Mg\n0.973054 0.973054 0.300770 Mg\n0.312655 0.312655 0.633002 In\n0.640616 0.640616 0.967110 In\n0.359384 0.359384 0.032890 In\n0.687345 0.687345 0.366998 In\n",
"nsites": 6,
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"elements": [
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],
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"density": 5.558201818012561,
"density_atomic": 0.039543366843629246,
"volume": 151.7321482443938,
"volume_molar": 15.229205909082108,
"formula_full": "Mg2 In4",
"formula_reduced": "MgIn2",
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"energy": -14.3511203,
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"updated_at": "2021-11-28T01:38:21.944000Z",
"spacegroup": 12
},
{
"id": "mp-758905",
"created_at": "2022-09-04T14:47:43.921749Z",
"structure_string": "Li12 Cr10 P16 O56\n1.0\n9.173917 0.000000 0.000000\n-3.956183 -10.060079 0.000000\n-3.644348 1.390866 -12.298752\nLi Cr P O\n12 10 16 56\ndirect\n0.819306 0.995137 0.231472 Li\n0.097513 0.137962 0.067809 Li\n0.887446 0.402091 0.180515 Li\n0.500000 0.500000 0.000000 Li\n0.112554 0.597909 0.819485 Li\n0.902487 0.862038 0.932191 Li\n0.180694 0.004863 0.768528 Li\n0.080027 0.129277 0.572600 Li\n0.878175 0.416711 0.669892 Li\n0.500000 0.500000 0.500000 Li\n0.121825 0.583289 0.330108 Li\n0.919973 0.870723 0.427400 Li\n0.097710 0.714968 0.110036 Cr\n0.484605 0.755341 0.070296 Cr\n0.515395 0.244659 0.929704 Cr\n0.902290 0.285032 0.889964 Cr\n0.096782 0.722130 0.613486 Cr\n0.797849 0.009046 0.742510 Cr\n0.469330 0.750436 0.566706 Cr\n0.530670 0.249564 0.433294 Cr\n0.202151 0.990954 0.257490 Cr\n0.903218 0.277870 0.386514 Cr\n0.195918 0.439236 0.103507 P\n0.555079 0.195902 0.181541 P\n0.809193 0.702041 0.210156 P\n0.287927 0.963706 0.033212 P\n0.712073 0.036294 0.966788 P\n0.190807 0.297959 0.789844 P\n0.444921 0.804098 0.818459 P\n0.804082 0.560764 0.896493 P\n0.188834 0.437809 0.599743 P\n0.559971 0.188141 0.684917 P\n0.798271 0.704950 0.707351 P\n0.279609 0.962718 0.531098 P\n0.720391 0.037282 0.468902 P\n0.201729 0.295050 0.292649 P\n0.440029 0.811859 0.315083 P\n0.811166 0.562191 0.400257 P\n0.116305 0.148656 0.235701 O\n0.290651 0.389025 0.212525 O\n0.529450 0.801818 0.235553 O\n0.094913 0.508769 0.137862 O\n0.736594 0.216485 0.231267 O\n0.157008 0.976067 0.084718 O\n0.467029 0.042643 0.118732 O\n0.933146 0.642908 0.196347 O\n0.081283 0.305335 0.032277 O\n0.325173 0.528345 0.056165 O\n0.277133 0.816708 0.031856 O\n0.673720 0.685568 0.104507 O\n0.534883 0.287899 0.093590 O\n0.728809 0.980139 0.074119 O\n0.271191 0.019861 0.925881 O\n0.465117 0.712101 0.906410 O\n0.326280 0.314432 0.895493 O\n0.722867 0.183292 0.968144 O\n0.674827 0.471655 0.943835 O\n0.918717 0.694665 0.967723 O\n0.066854 0.357092 0.803653 O\n0.532971 0.957357 0.881268 O\n0.842992 0.023933 0.915282 O\n0.263406 0.783515 0.768733 O\n0.102023 0.153485 0.732300 O\n0.905087 0.491231 0.862138 O\n0.470550 0.198182 0.764447 O\n0.283539 0.393621 0.711553 O\n0.709349 0.610975 0.787475 O\n0.533395 0.807672 0.733765 O\n0.083819 0.506943 0.628945 O\n0.883695 0.851344 0.764299 O\n0.729899 0.178542 0.740557 O\n0.146547 0.974023 0.576046 O\n0.458595 0.041970 0.615420 O\n0.926432 0.650191 0.696251 O\n0.081109 0.302089 0.529821 O\n0.320264 0.526647 0.553147 O\n0.271509 0.816577 0.530212 O\n0.663281 0.685910 0.600919 O\n0.579564 0.293183 0.604931 O\n0.723082 0.979320 0.576253 O\n0.276918 0.020680 0.423747 O\n0.420436 0.706817 0.395069 O\n0.336719 0.314090 0.399081 O\n0.728491 0.183423 0.469788 O\n0.679736 0.473353 0.446853 O\n0.918891 0.697911 0.470179 O\n0.073568 0.349809 0.303749 O\n0.541405 0.958030 0.384580 O\n0.853453 0.025977 0.423954 O\n0.270101 0.821458 0.259443 O\n0.916181 0.493057 0.371055 O\n0.466605 0.192328 0.266235 O\n0.716461 0.606379 0.288447 O\n0.897977 0.846515 0.267700 O\n",
"nsites": 94,
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"elements": [
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"density_atomic": 0.08281530614129713,
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"formula_full": "Li12 Cr10 P16 O56",
"formula_reduced": "Li6Cr5(P2O7)4",
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"updated_at": "2021-11-28T01:38:16.639000Z",
"spacegroup": 2
},
{
"id": "mp-657300",
"created_at": "2022-09-04T14:47:43.924683Z",
"structure_string": "Rh12 S12 Cl60\n1.0\n-6.977175 0.000000 0.000000\n-3.480692 -13.462044 0.000000\n-3.427881 -0.095665 24.031911\nRh S Cl\n12 12 60\ndirect\n0.936895 0.281876 0.937776 Rh\n0.312892 0.206844 0.416167 Rh\n0.062013 0.706450 0.915796 Rh\n0.017780 0.488282 0.852181 Rh\n0.680585 0.794617 0.584875 Rh\n0.153138 0.218164 0.562465 Rh\n0.065356 0.717667 0.062031 Rh\n0.936808 0.294350 0.084830 Rh\n0.355512 0.011054 0.648125 Rh\n0.639922 0.990401 0.352501 Rh\n0.845156 0.781899 0.438036 Rh\n0.980299 0.511618 0.147440 Rh\n0.919600 0.870291 0.913256 S\n0.296161 0.370615 0.414425 S\n0.751424 0.485755 0.218354 S\n0.701929 0.630229 0.587023 S\n0.079382 0.130425 0.087455 S\n0.725527 0.255564 0.881610 S\n0.250605 0.514552 0.782452 S\n0.275815 0.743131 0.119045 S\n0.542059 0.987407 0.718714 S\n0.455203 0.012883 0.281787 S\n0.138680 0.757004 0.381713 S\n0.860666 0.242607 0.618672 S\n0.171513 0.042405 0.567747 Cl\n0.382402 0.106980 0.068473 Cl\n0.932634 0.915470 0.832492 Cl\n0.558229 0.392032 0.433649 Cl\n0.530633 0.817098 0.501628 Cl\n0.436302 0.608493 0.568925 Cl\n0.691158 0.288156 0.159994 Cl\n0.686446 0.584559 0.668022 Cl\n0.152284 0.318126 0.001927 Cl\n0.579512 0.154741 0.917578 Cl\n0.649494 0.344631 0.582505 Cl\n0.371027 0.840310 0.642061 Cl\n0.145138 0.340433 0.142016 Cl\n0.338050 0.184733 0.639207 Cl\n0.215042 0.542195 0.067687 Cl\n0.329344 0.387775 0.734796 Cl\n0.123261 0.679731 0.313334 Cl\n0.906243 0.887106 0.056979 Cl\n0.276890 0.734720 0.978715 Cl\n0.133895 0.214768 0.340274 Cl\n0.825188 0.958170 0.433000 Cl\n0.555877 0.887708 0.233845 Cl\n0.615422 0.890774 0.932776 Cl\n0.314806 0.416086 0.333741 Cl\n0.447597 0.888863 0.774096 Cl\n0.660890 0.816292 0.361490 Cl\n0.835462 0.684461 0.138465 Cl\n0.348969 0.655006 0.417629 Cl\n0.309918 0.715050 0.839795 Cl\n0.622958 0.161565 0.357654 Cl\n0.450105 0.114173 0.765643 Cl\n0.774478 0.472592 0.084091 Cl\n0.850661 0.612998 0.442217 Cl\n0.048430 0.043662 0.705509 Cl\n0.008768 0.235758 0.478725 Cl\n0.100547 0.111943 0.942820 Cl\n0.163835 0.316077 0.861785 Cl\n0.118663 0.820409 0.186912 Cl\n0.116457 0.614047 0.727534 Cl\n0.664673 0.972786 0.584604 Cl\n0.061924 0.087509 0.168716 Cl\n0.850808 0.681391 0.997856 Cl\n0.885945 0.385717 0.272655 Cl\n0.856403 0.788384 0.661747 Cl\n0.783960 0.456455 0.932228 Cl\n0.224787 0.528218 0.915979 Cl\n0.802379 0.457489 0.793812 Cl\n0.989294 0.764776 0.522383 Cl\n0.468937 0.181885 0.498792 Cl\n0.149502 0.387206 0.558645 Cl\n0.881619 0.180037 0.813172 Cl\n0.420649 0.844777 0.082238 Cl\n0.330749 0.028126 0.415369 Cl\n0.674209 0.611716 0.266367 Cl\n0.874550 0.319796 0.686953 Cl\n0.948565 0.959811 0.295254 Cl\n0.540440 0.115093 0.226992 Cl\n0.856075 0.660808 0.857439 Cl\n0.201304 0.543402 0.205187 Cl\n0.726218 0.262507 0.021489 Cl\n",
"nsites": 84,
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"elements": [
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"density": 2.756345752802644,
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"volume": 2257.246189969583,
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"formula_full": "Rh12 S12 Cl60",
"formula_reduced": "RhSCl5",
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},
{
"id": "mp-676305",
"created_at": "2022-09-04T14:47:43.963174Z",
"structure_string": "Mg8 Sb4 O18\n1.0\n5.245930 0.000000 0.000000\n-0.053005 5.634760 0.000000\n-2.618592 -1.722650 11.441663\nMg Sb O\n8 4 18\ndirect\n0.223230 0.484436 0.420416 Mg\n0.616858 0.328512 0.229889 Mg\n0.534399 0.839456 0.095435 Mg\n0.114116 0.828799 0.232417 Mg\n0.885884 0.171201 0.767583 Mg\n0.465601 0.160544 0.904565 Mg\n0.383142 0.671488 0.770111 Mg\n0.776770 0.515564 0.579584 Mg\n0.285870 0.970519 0.573462 Sb\n0.943790 0.650746 0.893921 Sb\n0.056210 0.349254 0.106079 Sb\n0.714130 0.029481 0.426538 Sb\n0.724290 0.907858 0.834407 O\n0.426425 0.652366 0.596586 O\n0.982328 0.483231 0.263122 O\n0.061422 0.230466 0.502882 O\n0.780759 0.976116 0.271752 O\n0.292945 0.817449 0.932181 O\n0.360550 0.864140 0.403940 O\n0.876654 0.672763 0.057914 O\n0.371733 0.580210 0.166057 O\n0.628267 0.419790 0.833943 O\n0.123346 0.327237 0.942086 O\n0.639450 0.135860 0.596060 O\n0.707055 0.182551 0.067819 O\n0.219241 0.023884 0.728248 O\n0.938578 0.769534 0.497118 O\n0.017672 0.516769 0.736878 O\n0.573575 0.347634 0.403414 O\n0.275710 0.092142 0.165593 O\n",
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"elements": [
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