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{
"count": 146323,
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"results": [
{
"id": "mp-707264",
"created_at": "2022-09-04T14:48:01.847092Z",
"structure_string": "Na2 Ca6 U2 H32 C6 S2 O50 F2\n1.0\n9.642562 0.000000 0.000000\n4.790660 8.374851 0.000000\n0.876191 0.094204 14.234581\nNa Ca U H C S O F\n2 6 2 32 6 2 50 2\ndirect\n0.980972 0.999599 0.712532 Na\n0.019028 0.000401 0.287468 Na\n0.662221 0.888339 0.769050 Ca\n0.337779 0.111661 0.230950 Ca\n0.855349 0.426661 0.773018 Ca\n0.144651 0.573339 0.226982 Ca\n0.396906 0.693435 0.781142 Ca\n0.603094 0.306565 0.218858 Ca\n0.300254 0.335817 0.818321 U\n0.699746 0.664183 0.181679 U\n0.750456 0.949527 0.566650 H\n0.249544 0.050473 0.433350 H\n0.692227 0.112175 0.612138 H\n0.307773 0.887825 0.387862 H\n0.943074 0.296740 0.566946 H\n0.056926 0.703260 0.433054 H\n0.102069 0.192742 0.613230 H\n0.897931 0.807258 0.386770 H\n0.285362 0.761140 0.572082 H\n0.714638 0.238860 0.427918 H\n0.178175 0.699313 0.616359 H\n0.821825 0.300687 0.383641 H\n0.803464 0.477725 0.984472 H\n0.196536 0.522275 0.015528 H\n0.926472 0.293507 0.967682 H\n0.073528 0.706493 0.032318 H\n0.470578 0.691208 0.980975 H\n0.529422 0.308792 0.019025 H\n0.317065 0.669194 0.996065 H\n0.682935 0.330806 0.003935 H\n0.630659 0.005387 0.412770 H\n0.369341 0.994613 0.587230 H\n0.678840 0.832749 0.454553 H\n0.321160 0.167251 0.545447 H\n0.013609 0.373724 0.412910 H\n0.986391 0.626276 0.587090 H\n0.835791 0.490985 0.452090 H\n0.164209 0.509015 0.547910 H\n0.377653 0.623388 0.412519 H\n0.622347 0.376612 0.587481 H\n0.491516 0.678005 0.455170 H\n0.508484 0.321995 0.544830 H\n0.041820 0.663369 0.809464 C\n0.958180 0.336631 0.190536 C\n0.629713 0.264366 0.801837 C\n0.370287 0.735634 0.198163 C\n0.233231 0.077844 0.805984 C\n0.766769 0.922156 0.194016 C\n0.653692 0.668537 0.611321 S\n0.346308 0.331463 0.388679 S\n0.287365 0.342828 0.948619 O\n0.712635 0.657172 0.051381 O\n0.311270 0.335649 0.690686 O\n0.688730 0.664351 0.309314 O\n0.017911 0.540441 0.813354 O\n0.982089 0.459559 0.186646 O\n0.192284 0.624265 0.814864 O\n0.807716 0.375735 0.185136 O\n0.930516 0.806449 0.801159 O\n0.069484 0.193551 0.198841 O\n0.508346 0.409770 0.810784 O\n0.491654 0.590230 0.189216 O\n0.588756 0.153001 0.812662 O\n0.411244 0.846999 0.187338 O\n0.771849 0.233150 0.783434 O\n0.228151 0.766850 0.216566 O\n0.379083 0.054162 0.810244 O\n0.620917 0.945838 0.189756 O\n0.121332 0.228123 0.816191 O\n0.878668 0.771877 0.183809 O\n0.202488 0.967789 0.792090 O\n0.797512 0.032211 0.207910 O\n0.629592 0.535274 0.649995 O\n0.370408 0.464726 0.350005 O\n0.517796 0.823348 0.647864 O\n0.482204 0.176652 0.352136 O\n0.805360 0.648668 0.647821 O\n0.194640 0.351332 0.352179 O\n0.662216 0.667764 0.507208 O\n0.337784 0.332236 0.492792 O\n0.744349 0.995475 0.628433 O\n0.255651 0.004525 0.371567 O\n0.984823 0.253835 0.629393 O\n0.015177 0.746165 0.370607 O\n0.234632 0.757077 0.633617 O\n0.765368 0.242923 0.366383 O\n0.644197 0.927817 0.950570 O\n0.355803 0.072183 0.049430 O\n0.827013 0.383737 0.946914 O\n0.172987 0.616263 0.053086 O\n0.381364 0.695633 0.949598 O\n0.618636 0.304367 0.050402 O\n0.714938 0.912443 0.445774 O\n0.285062 0.087557 0.554226 O\n0.917573 0.377298 0.444367 O\n0.082427 0.622702 0.555633 O\n0.378401 0.711259 0.445640 O\n0.621599 0.288741 0.554360 O\n0.971026 0.958398 0.990655 O\n0.028974 0.041602 0.009345 O\n0.638512 0.671015 0.822462 F\n0.361488 0.328985 0.177538 F\n",
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],
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"density": 2.555307571635801,
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"volume": 1149.513873464226,
"volume_molar": 6.786798383896468,
"formula_full": "Na2 Ca6 U2 H32 C6 S2 O50 F2",
"formula_reduced": "NaCa3UH16C3SO25F",
"formula_anonymous": "ABCDE3F3G16H25",
"energy": -655.9864022,
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"updated_at": "2021-11-28T01:38:22.154000Z",
"spacegroup": 2
},
{
"id": "mp-1224604",
"created_at": "2022-09-04T14:40:06.428812Z",
"structure_string": "K2 Na4 Li2 Ti4 Mn3 Fe1 Si16 O48\n1.0\n10.117259 0.000000 0.000000\n3.542755 9.900338 0.000000\n3.520129 1.624428 9.775165\nK Na Li Ti Mn Fe Si O\n2 4 2 4 3 1 16 48\ndirect\n0.249821 0.431555 0.568097 K\n0.750285 0.567796 0.432047 K\n0.698032 0.051422 0.472524 Na\n0.802032 0.527435 0.948470 Na\n0.301974 0.948712 0.527181 Na\n0.198208 0.472459 0.051693 Na\n0.248818 0.926970 0.075446 Li\n0.750125 0.073116 0.926412 Li\n0.379646 0.143736 0.035408 Ti\n0.119678 0.965718 0.855815 Ti\n0.619780 0.855911 0.965267 Ti\n0.880967 0.033961 0.144286 Ti\n0.402003 0.655075 0.026661 Mn\n0.903764 0.026891 0.652691 Mn\n0.598003 0.345370 0.972950 Mn\n0.097011 0.971135 0.345814 Fe\n0.107478 0.706955 0.756307 Si\n0.392415 0.244056 0.293177 Si\n0.892677 0.292578 0.244254 Si\n0.607835 0.756059 0.706750 Si\n0.935594 0.742631 0.549891 Si\n0.564047 0.450194 0.257859 Si\n0.065391 0.255786 0.448834 Si\n0.435513 0.550323 0.742392 Si\n0.081173 0.251660 0.955870 Si\n0.418566 0.044328 0.748365 Si\n0.918672 0.748481 0.044359 Si\n0.581452 0.955825 0.251863 Si\n0.418034 0.750661 0.296333 Si\n0.080988 0.703854 0.251190 Si\n0.581301 0.250514 0.703166 Si\n0.919091 0.296204 0.749008 Si\n0.019884 0.667884 0.671866 O\n0.479501 0.328733 0.332672 O\n0.980046 0.332799 0.327785 O\n0.520122 0.671870 0.667494 O\n0.905185 0.129013 0.274049 O\n0.598215 0.726730 0.869175 O\n0.097865 0.869246 0.727014 O\n0.401948 0.273176 0.130902 O\n0.261004 0.812277 0.395981 O\n0.237065 0.602379 0.193131 O\n0.736765 0.192636 0.601154 O\n0.763457 0.398539 0.806502 O\n0.063061 0.869168 0.213174 O\n0.435900 0.788202 0.131435 O\n0.936150 0.130918 0.787857 O\n0.564159 0.212228 0.868376 O\n0.256365 0.072652 0.168343 O\n0.242949 0.832159 0.927534 O\n0.743324 0.926616 0.832249 O\n0.756953 0.168226 0.073813 O\n0.240988 0.268476 0.939995 O\n0.258614 0.060302 0.731578 O\n0.758733 0.731563 0.060693 O\n0.741558 0.939440 0.268375 O\n0.069304 0.092269 0.997229 O\n0.430605 0.002657 0.907743 O\n0.930390 0.907915 0.002993 O\n0.569477 0.997174 0.092501 O\n0.773606 0.712713 0.609762 O\n0.726234 0.389165 0.288280 O\n0.226720 0.287224 0.390085 O\n0.273575 0.610223 0.711829 O\n0.920157 0.903743 0.511988 O\n0.580792 0.486703 0.096634 O\n0.081182 0.094940 0.484123 O\n0.419069 0.513784 0.903558 O\n0.035925 0.658930 0.921726 O\n0.464673 0.078534 0.341282 O\n0.963514 0.340771 0.078726 O\n0.535854 0.921641 0.658866 O\n0.965300 0.672030 0.185669 O\n0.533969 0.814792 0.329265 O\n0.034820 0.328459 0.814377 O\n0.464955 0.185605 0.671407 O\n0.017855 0.658660 0.420528 O\n0.480994 0.581023 0.341017 O\n0.983439 0.338243 0.579644 O\n0.517407 0.420198 0.659235 O\n",
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"elements": [
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],
"chemical_system": "Fe-K-Li-Mn-Na-O-Si-Ti",
"density": 3.075605519502979,
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"volume": 979.1224006021891,
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"formula_full": "K2 Na4 Li2 Ti4 Mn3 Fe1 Si16 O48",
"formula_reduced": "K2Na4Li2Ti4Mn3Fe(SiO3)16",
"formula_anonymous": "AB2C2D3E4F4G16H48",
"energy": -646.02792316,
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"spacegroup": 1
},
{
"id": "mp-1221915",
"created_at": "2022-09-04T14:46:35.762978Z",
"structure_string": "Na4 Ca4 Zr4 Mn2 Fe2 Si8 O34 F2\n1.0\n7.252826 0.000000 0.000000\n-0.017183 10.004436 0.000000\n-3.457952 -0.082600 10.432235\nNa Ca Zr Mn Fe Si O F\n4 4 4 2 2 8 34 2\ndirect\n0.662106 0.884209 0.070068 Na\n0.342427 0.385349 0.427241 Na\n0.343968 0.114005 0.928694 Na\n0.656614 0.617212 0.567978 Na\n0.480694 0.606332 0.203832 Ca\n0.525557 0.107784 0.303982 Ca\n0.527115 0.391266 0.804840 Ca\n0.482986 0.896416 0.704111 Ca\n0.976632 0.600452 0.209341 Zr\n0.023151 0.103807 0.292425 Zr\n0.021780 0.394771 0.790945 Zr\n0.976646 0.900050 0.711884 Zr\n0.846209 0.116525 0.939887 Mn\n0.137053 0.624175 0.558371 Mn\n0.134885 0.874422 0.058003 Fe\n0.839133 0.390497 0.438383 Fe\n0.782625 0.831157 0.379934 Si\n0.214560 0.326148 0.119058 Si\n0.216339 0.172014 0.619282 Si\n0.782668 0.669867 0.879607 Si\n0.332457 0.830719 0.383943 Si\n0.667503 0.330047 0.116906 Si\n0.668539 0.169903 0.615974 Si\n0.332339 0.671334 0.885458 Si\n0.787897 0.736763 0.258824 O\n0.222555 0.235412 0.244584 O\n0.222739 0.264843 0.744967 O\n0.785410 0.762385 0.757224 O\n0.031953 0.510302 0.379394 O\n0.960107 0.018802 0.121459 O\n0.953122 0.471376 0.615498 O\n0.031141 0.988241 0.883329 O\n0.825649 0.985707 0.349628 O\n0.172878 0.481003 0.149334 O\n0.175830 0.018090 0.654196 O\n0.826151 0.515325 0.847699 O\n0.549994 0.828258 0.366339 O\n0.440547 0.321190 0.116729 O\n0.444190 0.176768 0.620830 O\n0.550522 0.671907 0.868564 O\n0.341385 0.741646 0.019553 O\n0.673461 0.238909 0.484788 O\n0.671561 0.258709 0.984752 O\n0.343877 0.761201 0.518247 O\n0.274544 0.989995 0.376081 O\n0.721709 0.489040 0.120037 O\n0.724786 0.010827 0.622388 O\n0.271172 0.512280 0.873496 O\n0.203158 0.748161 0.255475 O\n0.792069 0.253103 0.249029 O\n0.791735 0.251058 0.746515 O\n0.204483 0.753891 0.757524 O\n0.909872 0.721031 0.021260 O\n0.082521 0.226414 0.480717 O\n0.075759 0.268066 0.980697 O\n0.908806 0.779670 0.521780 O\n0.617208 0.492774 0.380868 O\n0.629891 0.009091 0.883844 O\n0.403273 0.002780 0.116087 F\n0.404061 0.496519 0.618120 F\n",
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"elements": [
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],
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"volume": 756.9674943508518,
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"formula_full": "Na4 Ca4 Zr4 Mn2 Fe2 Si8 O34 F2",
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"energy": -485.87083152,
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"updated_at": "2021-11-28T01:37:43.145000Z",
"spacegroup": 1
},
{
"id": "mp-728472",
"created_at": "2022-09-04T14:42:22.771604Z",
"structure_string": "Fe2 P4 H48 C16 S8 N2 Cl2 O8\n1.0\n7.360818 0.000000 0.000000\n-0.063236 8.795919 0.000000\n-1.314201 -1.700042 16.714409\nFe P H C S N Cl O\n2 4 48 16 8 2 2 8\ndirect\n0.251054 0.831108 0.756642 Fe\n0.748946 0.168892 0.243358 Fe\n0.186416 0.676074 0.905805 P\n0.813584 0.323926 0.094195 P\n0.265936 0.773152 0.573504 P\n0.734064 0.226848 0.426496 P\n0.387997 0.917996 0.060076 H\n0.612003 0.082004 0.939924 H\n0.318011 0.956750 0.959819 H\n0.681989 0.043250 0.040181 H\n0.160515 0.980282 0.036457 H\n0.839485 0.019718 0.963543 H\n0.168272 0.301637 0.966403 H\n0.831728 0.698363 0.033597 H\n0.271072 0.460220 0.028807 H\n0.728928 0.539780 0.971193 H\n0.369842 0.390924 0.937728 H\n0.630158 0.609076 0.062272 H\n0.375130 0.462172 0.568401 H\n0.624870 0.537828 0.431599 H\n0.131191 0.451538 0.548658 H\n0.868809 0.548462 0.451342 H\n0.275791 0.403456 0.469141 H\n0.724209 0.596544 0.530859 H\n0.144289 0.086830 0.575392 H\n0.855711 0.913170 0.424608 H\n0.264813 0.126968 0.490771 H\n0.735187 0.873032 0.509229 H\n0.389688 0.088321 0.582558 H\n0.610312 0.911679 0.417442 H\n0.382447 0.516333 0.281387 H\n0.617553 0.483667 0.718613 H\n0.504823 0.694678 0.283720 H\n0.495177 0.305322 0.716280 H\n0.380039 0.654086 0.367629 H\n0.619961 0.345914 0.632371 H\n0.048421 0.514351 0.269905 H\n0.951579 0.485649 0.730095 H\n0.057390 0.649632 0.357763 H\n0.942611 0.350368 0.642237 H\n0.929008 0.691805 0.266967 H\n0.070992 0.308195 0.733033 H\n0.223534 0.894880 0.358182 H\n0.776466 0.105120 0.641818 H\n0.097498 0.928746 0.266031 H\n0.902502 0.071254 0.733969 H\n0.343607 0.928781 0.272591 H\n0.656393 0.071219 0.727409 H\n0.091750 0.742348 0.151814 H\n0.908250 0.257652 0.848186 H\n0.207546 0.565096 0.157286 H\n0.792454 0.434904 0.842714 H\n0.337439 0.740198 0.158512 H\n0.662561 0.259802 0.841488 H\n0.273831 0.912348 0.013925 C\n0.726169 0.087652 0.986075 C\n0.242369 0.410081 0.966908 C\n0.757631 0.589919 0.033092 C\n0.260672 0.477939 0.524342 C\n0.739328 0.522061 0.475658 C\n0.265933 0.061487 0.542748 C\n0.734067 0.938513 0.457252 C\n0.383977 0.638492 0.302502 C\n0.616023 0.361508 0.697498 C\n0.050000 0.636005 0.292198 C\n0.950000 0.363995 0.707802 C\n0.220407 0.878525 0.292692 C\n0.779593 0.121475 0.707308 C\n0.214055 0.687689 0.176548 C\n0.785945 0.312311 0.823452 C\n0.421168 0.678944 0.852295 S\n0.578832 0.321056 0.147705 S\n0.984232 0.767611 0.842140 S\n0.015768 0.232389 0.157860 S\n0.041497 0.777106 0.633555 S\n0.958503 0.222894 0.366445 S\n0.490002 0.777864 0.647645 S\n0.509998 0.222136 0.352355 S\n0.216970 0.710086 0.266140 N\n0.783030 0.289914 0.733860 N\n0.300667 0.093299 0.793066 Cl\n0.699333 0.906701 0.206934 Cl\n0.214461 0.753865 0.997249 O\n0.785539 0.246135 0.002751 O\n0.123695 0.507866 0.922061 O\n0.876305 0.492134 0.077939 O\n0.260858 0.633064 0.502925 O\n0.739142 0.366936 0.497075 O\n0.263838 0.902065 0.511367 O\n0.736162 0.097935 0.488633 O\n",
"nsites": 90,
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"elements": [
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"C",
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"N",
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],
"chemical_system": "C-Cl-Fe-H-N-O-P-S",
"density": 1.4724085264580182,
"density_atomic": 0.08316568773564643,
"volume": 1082.1770666537066,
"volume_molar": 7.24113624736947,
"formula_full": "Fe2 P4 H48 C16 S8 N2 Cl2 O8",
"formula_reduced": "FeP2H24C8S4NClO4",
"formula_anonymous": "ABCD2E4F4G8H24",
"energy": -488.3513319300001,
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},
{
"id": "mp-1214950",
"created_at": "2022-09-04T14:43:39.831600Z",
"structure_string": "Ba2 Na1 Ce2 Ti2 Fe1 Si8 H1 O27\n1.0\n4.967407 4.900220 -1.804100\n4.967407 -4.900220 -1.804100\n0.066024 0.000000 -11.877285\nBa Na Ce Ti Fe Si H O\n2 1 2 2 1 8 1 27\ndirect\n0.700100 0.812162 0.504501 Ba\n0.187838 0.299900 0.495499 Ba\n0.000569 0.999431 0.000000 Na\n0.508772 0.174334 0.962196 Ce\n0.825666 0.491228 0.037804 Ce\n0.635249 0.264169 0.628246 Ti\n0.735831 0.364751 0.371754 Ti\n0.327581 0.672419 0.000000 Fe\n0.858930 0.889680 0.794154 Si\n0.110320 0.141070 0.205846 Si\n0.905275 0.480808 0.742321 Si\n0.519192 0.094725 0.257679 Si\n0.302723 0.938555 0.746810 Si\n0.061445 0.697277 0.253190 Si\n0.476986 0.716135 0.223747 Si\n0.283865 0.523014 0.776253 Si\n0.143298 0.856702 0.500000 H\n0.426389 0.100782 0.635494 O\n0.899218 0.573611 0.364506 O\n0.708281 0.061715 0.759844 O\n0.938285 0.291719 0.240156 O\n0.816131 0.183869 0.500000 O\n0.834722 0.708438 0.736022 O\n0.291562 0.165278 0.263978 O\n0.154169 0.545684 0.905185 O\n0.454316 0.845831 0.094815 O\n0.529760 0.470240 0.000000 O\n0.078282 0.979191 0.730604 O\n0.020809 0.921718 0.269396 O\n0.385636 0.735434 0.704793 O\n0.264566 0.614364 0.295207 O\n0.564853 0.168683 0.366339 O\n0.831317 0.435147 0.633661 O\n0.524653 0.855666 0.305575 O\n0.144334 0.475347 0.694425 O\n0.822078 0.811203 0.938225 O\n0.188797 0.177922 0.061775 O\n0.553844 0.446156 0.500000 O\n0.843415 0.334723 0.874583 O\n0.665277 0.156585 0.125417 O\n0.455986 0.361554 0.776212 O\n0.638446 0.544014 0.223788 O\n0.316485 0.939255 0.880167 O\n0.060745 0.683515 0.119833 O\n",
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],
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"formula_full": "Ba2 Na1 Ce2 Ti2 Fe1 Si8 H1 O27",
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"updated_at": "2021-11-28T01:36:18.154000Z",
"spacegroup": 5
},
{
"id": "mp-1215061",
"created_at": "2022-09-04T14:43:41.522059Z",
"structure_string": "Ba4 Na2 Ti4 Mn2 Re4 Si16 H2 O52 F2\n1.0\n4.913552 -5.383477 0.000000\n4.913552 5.383477 0.000000\n0.000000 0.000000 21.343984\nBa Na Ti Mn Re Si H O F\n4 2 4 2 4 16 2 52 2\ndirect\n0.384476 0.560272 0.250000 Ba\n0.560272 0.384476 0.750000 Ba\n0.916325 0.983177 0.250000 Ba\n0.983177 0.916325 0.750000 Ba\n0.953866 0.953866 0.000000 Na\n0.953866 0.953866 0.500000 Na\n0.876801 0.499494 0.185811 Ti\n0.499494 0.876801 0.814189 Ti\n0.499494 0.876801 0.685811 Ti\n0.876801 0.499494 0.314189 Ti\n0.321765 0.321765 0.000000 Mn\n0.321765 0.321765 0.500000 Mn\n0.920595 0.460330 0.023869 Re\n0.460330 0.920595 0.976131 Re\n0.460330 0.920595 0.523869 Re\n0.920595 0.460330 0.476131 Re\n0.164100 0.208698 0.128581 Si\n0.208698 0.164100 0.871419 Si\n0.208698 0.164100 0.628581 Si\n0.164100 0.208698 0.371419 Si\n0.198718 0.790673 0.098079 Si\n0.790673 0.198718 0.901921 Si\n0.790673 0.198718 0.598079 Si\n0.198718 0.790673 0.401921 Si\n0.209626 0.575137 0.604464 Si\n0.575137 0.209626 0.395536 Si\n0.575137 0.209626 0.104464 Si\n0.209626 0.575137 0.895536 Si\n0.605900 0.818177 0.118226 Si\n0.818177 0.605900 0.881774 Si\n0.818177 0.605900 0.618226 Si\n0.605900 0.818177 0.381774 Si\n0.305439 0.918145 0.250000 H\n0.918145 0.305439 0.750000 H\n0.132674 0.493514 0.537178 O\n0.493514 0.132674 0.462822 O\n0.493514 0.132674 0.037178 O\n0.132674 0.493514 0.962822 O\n0.030237 0.626651 0.100010 O\n0.626651 0.030237 0.899990 O\n0.626651 0.030237 0.600010 O\n0.030237 0.626651 0.399990 O\n0.089442 0.269096 0.060205 O\n0.269096 0.089442 0.939795 O\n0.269096 0.089442 0.560205 O\n0.089442 0.269096 0.439795 O\n0.741514 0.375923 0.099546 O\n0.375923 0.741514 0.900454 O\n0.375923 0.741514 0.599546 O\n0.741514 0.375923 0.400454 O\n0.645441 0.035656 0.144630 O\n0.035656 0.645441 0.855370 O\n0.035656 0.645441 0.644630 O\n0.645441 0.035656 0.355370 O\n0.387609 0.738331 0.133191 O\n0.738331 0.387609 0.866809 O\n0.738331 0.387609 0.633191 O\n0.387609 0.738331 0.366809 O\n0.979933 0.126169 0.629652 O\n0.126169 0.979933 0.370348 O\n0.126169 0.979933 0.129652 O\n0.979933 0.126169 0.870348 O\n0.018847 0.631100 0.250000 O\n0.631100 0.018847 0.750000 O\n0.722264 0.385266 0.250000 O\n0.385266 0.722264 0.750000 O\n0.642953 0.829945 0.042723 O\n0.829945 0.642953 0.957277 O\n0.829945 0.642953 0.542723 O\n0.642953 0.829945 0.457277 O\n0.279763 0.386628 0.638383 O\n0.386628 0.279763 0.361617 O\n0.386628 0.279763 0.138383 O\n0.279763 0.386628 0.861617 O\n0.242979 0.827574 0.024669 O\n0.827574 0.242979 0.975331 O\n0.827574 0.242979 0.524669 O\n0.242979 0.827574 0.475331 O\n0.048526 0.299810 0.182919 O\n0.299810 0.048526 0.817081 O\n0.299810 0.048526 0.682919 O\n0.048526 0.299810 0.317081 O\n0.721705 0.704180 0.168051 O\n0.704180 0.721705 0.831949 O\n0.704180 0.721705 0.668051 O\n0.721705 0.704180 0.331949 O\n0.514910 0.514910 0.000000 F\n0.514910 0.514910 0.500000 F\n",
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"elements": [
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],
"chemical_system": "Ba-F-H-Mn-Na-O-Re-Si-Ti",
"density": 4.357013130121373,
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"volume": 1129.1818811050034,
"volume_molar": 7.727377535972631,
"formula_full": "Ba4 Na2 Ti4 Mn2 Re4 Si16 H2 O52 F2",
"formula_reduced": "Ba2NaTi2MnRe2Si8HO26F",
"formula_anonymous": "ABCDE2F2G2H8I26",
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"updated_at": "2021-11-28T01:36:14.723000Z",
"spacegroup": 40
},
{
"id": "mp-1213447",
"created_at": "2022-09-04T14:46:38.302687Z",
"structure_string": "K1 Ba1 Na1 Ca1 Ti4 Fe8 Si8 O38 F2\n1.0\n7.104738 0.000000 0.000000\n0.000000 5.406976 0.000000\n0.000000 1.546886 20.790678\nK Ba Na Ca Ti Fe Si O F\n1 1 1 1 4 8 8 38 2\ndirect\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Ca\n0.500000 0.522942 0.410055 Ti\n0.500000 0.477058 0.589945 Ti\n0.000000 0.978341 0.088966 Ti\n0.000000 0.021659 0.911034 Ti\n0.000000 0.279068 0.249739 Fe\n0.000000 0.720932 0.750262 Fe\n0.739317 0.733939 0.262269 Fe\n0.260683 0.266061 0.737731 Fe\n0.739317 0.266061 0.737731 Fe\n0.260683 0.733939 0.262269 Fe\n0.500000 0.753176 0.747748 Fe\n0.500000 0.246824 0.252252 Fe\n0.725270 0.460987 0.124713 Si\n0.274730 0.539013 0.875287 Si\n0.725270 0.539013 0.875287 Si\n0.274730 0.460987 0.124713 Si\n0.781673 0.957325 0.619170 Si\n0.218327 0.042675 0.380830 Si\n0.781673 0.042675 0.380830 Si\n0.218327 0.957325 0.619170 Si\n0.754277 0.417725 0.203944 O\n0.245723 0.582275 0.796056 O\n0.754277 0.582275 0.796056 O\n0.245723 0.417725 0.203944 O\n0.500000 0.500000 0.000000 O\n0.697346 0.725377 0.585151 O\n0.302654 0.274623 0.414849 O\n0.697346 0.274623 0.414849 O\n0.302654 0.725377 0.585151 O\n0.000000 0.000000 0.000000 O\n0.000000 0.580425 0.285269 O\n0.000000 0.419575 0.714731 O\n0.500000 0.460900 0.116583 O\n0.500000 0.539100 0.883417 O\n0.792051 0.921838 0.698497 O\n0.207949 0.078162 0.301503 O\n0.792051 0.078162 0.301503 O\n0.207949 0.921838 0.698497 O\n0.500000 0.502006 0.309315 O\n0.500000 0.497994 0.690685 O\n0.500000 0.916861 0.230673 O\n0.500000 0.083139 0.769327 O\n0.812768 0.720154 0.093884 O\n0.187232 0.279846 0.906116 O\n0.812768 0.279846 0.906116 O\n0.187232 0.720154 0.093884 O\n0.000000 0.021883 0.409508 O\n0.000000 0.978117 0.590492 O\n0.689721 0.780830 0.404848 O\n0.310279 0.219170 0.595152 O\n0.689721 0.219170 0.595152 O\n0.310279 0.780830 0.404848 O\n0.000000 0.000000 0.500000 O\n0.812552 0.239855 0.085566 O\n0.187448 0.760145 0.914434 O\n0.812552 0.760145 0.914434 O\n0.187448 0.239855 0.085566 O\n0.500000 0.500000 0.500000 O\n0.000000 0.996685 0.190202 F\n0.000000 0.003315 0.809798 F\n",
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],
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"volume": 798.6769693193114,
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"formula_full": "K1 Ba1 Na1 Ca1 Ti4 Fe8 Si8 O38 F2",
"formula_reduced": "KBaNaCaTi4Fe8Si8(O19F)2",
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"updated_at": "2021-11-28T01:37:46.531000Z",
"spacegroup": 10
}
]
}