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{
"id": "mp-975284",
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"structure_string": "Rb1 Ir1 O3\n1.0\n4.009203 0.000000 0.000000\n0.000000 4.009203 0.000000\n0.000000 0.000000 4.009203\nRb Ir O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Li2 V2 F6\n1.0\n5.041014 -2.651526 0.000000\n5.041014 2.651526 0.000000\n3.646335 0.000000 4.375688\nLi V F\n2 2 6\ndirect\n0.795711 0.795711 0.795711 Li\n0.295711 0.295711 0.295711 Li\n0.506418 0.506418 0.506418 V\n0.006418 0.006418 0.006418 V\n0.916708 0.599971 0.226289 F\n0.416708 0.726289 0.099971 F\n0.726289 0.099971 0.416708 F\n0.599971 0.226289 0.916708 F\n0.226289 0.916708 0.599971 F\n0.099971 0.416708 0.726289 F\n",
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"formula_full": "Li2 V2 F6",
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{
"id": "mp-1198109",
"created_at": "2022-09-04T14:45:55.070797Z",
"structure_string": "V10 Co2 O46\n1.0\n8.858450 0.000000 0.000000\n3.563427 10.062501 0.000000\n2.886175 3.606315 9.771897\nV Co O\n10 2 46\ndirect\n0.861200 0.231283 0.183201 V\n0.138800 0.768717 0.816799 V\n0.200765 0.245690 0.226865 V\n0.799235 0.754310 0.773135 V\n0.150528 0.950699 0.248518 V\n0.849472 0.049301 0.751482 V\n0.176674 0.005216 0.521632 V\n0.823326 0.994784 0.478368 V\n0.118998 0.699709 0.552747 V\n0.881002 0.300291 0.447253 V\n0.722259 0.757306 0.218614 Co\n0.277741 0.242694 0.781386 Co\n0.749827 0.313895 0.064359 O\n0.250173 0.686105 0.935641 O\n0.783791 0.335831 0.305584 O\n0.216209 0.664169 0.694416 O\n0.041305 0.303633 0.122408 O\n0.958695 0.696367 0.877592 O\n0.333676 0.333249 0.135198 O\n0.666324 0.666751 0.864802 O\n0.292344 0.114483 0.402594 O\n0.707656 0.885517 0.597406 O\n0.273980 0.070423 0.188038 O\n0.726020 0.929577 0.811962 O\n0.259262 0.830367 0.174326 O\n0.740738 0.169633 0.825674 O\n0.991115 0.061548 0.150226 O\n0.008885 0.938452 0.849774 O\n0.018078 0.086812 0.380348 O\n0.981922 0.913188 0.619652 O\n0.265567 0.901328 0.665603 O\n0.734433 0.098672 0.334397 O\n0.229575 0.860797 0.438115 O\n0.770425 0.139203 0.561885 O\n0.215071 0.573380 0.491153 O\n0.784929 0.426620 0.508847 O\n0.936805 0.652138 0.660260 O\n0.063195 0.347862 0.339740 O\n0.985492 0.852699 0.405790 O\n0.014508 0.147301 0.594210 O\n0.562420 0.677267 0.315810 O\n0.437580 0.322733 0.684190 O\n0.599247 0.876963 0.307638 O\n0.400753 0.123037 0.692362 O\n0.887044 0.837112 0.136087 O\n0.112956 0.162888 0.863913 O\n0.857973 0.627597 0.152080 O\n0.142027 0.372403 0.847920 O\n0.823422 0.722713 0.358735 O\n0.176578 0.277287 0.641265 O\n0.618489 0.806317 0.083661 O\n0.381511 0.193683 0.916339 O\n0.431080 0.416794 0.304239 O\n0.568920 0.583206 0.695761 O\n0.396310 0.546459 0.231320 O\n0.603690 0.453541 0.768680 O\n0.240676 0.610071 0.238979 O\n0.759324 0.389929 0.761021 O\n",
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"volume": 871.048937671589,
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"formula_full": "V10 Co2 O46",
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"updated_at": "2021-11-28T01:37:12.698000Z",
"spacegroup": 2
},
{
"id": "mp-756828",
"created_at": "2022-09-04T14:45:38.435316Z",
"structure_string": "Mn6 O5 F7\n1.0\n4.730811 0.000000 0.000000\n0.118352 5.725769 0.000000\n0.162071 0.473040 7.863020\nMn O F\n6 5 7\ndirect\n0.513042 0.510306 0.011224 Mn\n0.550757 0.827003 0.659261 Mn\n0.488119 0.168596 0.334007 Mn\n0.971945 0.332628 0.682651 Mn\n0.986859 0.663463 0.321572 Mn\n0.987924 0.986104 0.989436 Mn\n0.809671 0.041612 0.774543 O\n0.811031 0.706619 0.096248 O\n0.692958 0.527519 0.780484 O\n0.690912 0.878860 0.426564 O\n0.311805 0.463623 0.234613 O\n0.793462 0.362882 0.437237 F\n0.707630 0.200107 0.108812 F\n0.285823 0.139571 0.571523 F\n0.313227 0.805110 0.879921 F\n0.174377 0.624505 0.563617 F\n0.200711 0.971481 0.212024 F\n0.209749 0.290008 0.916262 F\n",
"nsites": 18,
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"elements": [
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"chemical_system": "F-Mn-O",
"density": 4.230399333704736,
"density_atomic": 0.08451109015334413,
"volume": 212.98979775718507,
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"formula_full": "Mn6 O5 F7",
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"formula_anonymous": "A5B6C7",
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"updated_at": "2021-11-28T01:37:12.933000Z",
"spacegroup": 1
},
{
"id": "mp-1097028",
"created_at": "2022-09-04T14:45:42.576905Z",
"structure_string": "Gd1 Ag1 Se2\n1.0\n2.061773 -3.571096 0.000000\n2.061773 3.571096 0.000000\n0.000000 0.000000 6.725426\nGd Ag Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.000000 0.000000 0.500000 Ag\n0.333333 0.666667 0.247949 Se\n0.666667 0.333333 0.752051 Se\n",
"nsites": 4,
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],
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"density": 7.093107070785371,
"density_atomic": 0.04038943927123595,
"volume": 99.03578935914246,
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"formula_full": "Gd1 Ag1 Se2",
"formula_reduced": "GdAgSe2",
"formula_anonymous": "ABC2",
"energy": -29.63179811,
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"spacegroup": 164
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{
"id": "mp-851516",
"created_at": "2022-09-04T14:45:38.345439Z",
"structure_string": "Li6 Nb12 Zn3 O36\n1.0\n11.897571 0.000000 0.000000\n-1.997089 7.455216 0.000000\n-0.337577 -0.607776 7.658802\nLi Nb Zn O\n6 12 3 36\ndirect\n0.780871 0.476401 0.956316 Li\n0.781690 0.813135 0.619452 Li\n0.281833 0.816702 0.132288 Li\n0.784192 0.149264 0.797127 Li\n0.782790 0.480776 0.463061 Li\n0.781604 0.145769 0.292739 Li\n0.511880 0.670076 0.843468 Nb\n0.995265 0.668938 0.829330 Nb\n0.496735 0.330760 0.666382 Nb\n0.500558 0.663505 0.340586 Nb\n0.995705 0.334951 0.662272 Nb\n0.994608 0.669048 0.322640 Nb\n0.506087 0.002187 0.503728 Nb\n0.504813 0.334573 0.170776 Nb\n0.999864 0.004909 0.499073 Nb\n0.002637 0.336840 0.165040 Nb\n0.496890 0.999960 0.997783 Nb\n0.990492 0.995796 0.993571 Nb\n0.276099 0.483187 0.956795 Zn\n0.272883 0.811445 0.626060 Zn\n0.274272 0.145767 0.289777 Zn\n0.415156 0.963831 0.747637 O\n0.918892 0.840535 0.870518 O\n0.232371 0.722864 0.815198 O\n0.739663 0.634883 0.899847 O\n0.735480 0.971686 0.568250 O\n0.040560 0.510972 0.843669 O\n0.041157 0.846091 0.509136 O\n0.542468 0.384211 0.960732 O\n0.541083 0.721020 0.629746 O\n0.425166 0.513289 0.740422 O\n0.420169 0.845300 0.386490 O\n0.913824 0.307666 0.921574 O\n0.919017 0.636745 0.585682 O\n0.921217 0.983309 0.258354 O\n0.233754 0.318395 0.732742 O\n0.232817 0.654265 0.406830 O\n0.230529 0.976203 0.072064 O\n0.732335 0.055302 0.988835 O\n0.731088 0.390919 0.656589 O\n0.734643 0.718553 0.335793 O\n0.024700 0.051321 0.793129 O\n0.022556 0.383453 0.453819 O\n0.049506 0.719332 0.122198 O\n0.548531 0.177104 0.669692 O\n0.546235 0.508090 0.336320 O\n0.522365 0.843539 0.003305 O\n0.415444 0.298600 0.417769 O\n0.413874 0.637733 0.089746 O\n0.916268 0.176621 0.552342 O\n0.919295 0.510637 0.212054 O\n0.235547 0.055732 0.475811 O\n0.234975 0.389952 0.139034 O\n0.735644 0.304886 0.232172 O\n0.044577 0.179940 0.174325 O\n0.542413 0.052331 0.293479 O\n0.421295 0.175591 0.068081 O\n",
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"formula_full": "Li6 Nb12 Zn3 O36",
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{
"id": "mp-1239129",
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"structure_string": "Nb2 Cr6 Cu4 S16\n1.0\n3.407771 0.000000 0.000000\n0.000000 11.103198 0.000000\n0.000000 0.000000 12.425909\nNb Cr Cu S\n2 6 4 16\ndirect\n0.500000 0.917671 0.323360 Nb\n0.500000 0.417671 0.676640 Nb\n0.500000 0.939973 0.869722 Cr\n0.000000 0.059106 0.634952 Cr\n0.000000 0.559106 0.365048 Cr\n0.500000 0.439973 0.130278 Cr\n0.000000 0.083079 0.166039 Cr\n0.000000 0.583079 0.833961 Cr\n0.500000 0.722581 0.075158 Cu\n0.000000 0.280371 0.408366 Cu\n0.000000 0.780371 0.591634 Cu\n0.500000 0.222581 0.924842 Cu\n0.000000 0.942062 0.466111 S\n0.500000 0.058023 0.038525 S\n0.500000 0.558023 0.961475 S\n0.000000 0.442062 0.533889 S\n0.500000 0.909743 0.682138 S\n0.000000 0.090392 0.821993 S\n0.000000 0.590392 0.178007 S\n0.500000 0.409743 0.317862 S\n0.000000 0.870525 0.183697 S\n0.500000 0.131284 0.300253 S\n0.500000 0.631284 0.699747 S\n0.000000 0.370525 0.816303 S\n0.000000 0.796963 0.907710 S\n0.500000 0.198226 0.588973 S\n0.500000 0.698226 0.411027 S\n0.000000 0.296963 0.092290 S\n",
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"spacegroup": 26
},
{
"id": "mp-1666380",
"created_at": "2022-09-04T14:45:38.372919Z",
"structure_string": "Ca6 Co2 Rh2 O12\n1.0\n4.608096 2.663772 3.573272\n-4.674475 2.677728 3.648275\n-0.021671 -5.367157 3.629721\nCa Co Rh O\n6 2 2 12\ndirect\n0.615568 0.887202 0.247679 Ca\n0.883296 0.251063 0.614735 Ca\n0.251123 0.612649 0.886409 Ca\n0.116701 0.748915 0.385262 Ca\n0.748862 0.387349 0.113574 Ca\n0.384389 0.112789 0.752300 Ca\n0.246684 0.245867 0.258408 Co\n0.753351 0.754131 0.741562 Co\n0.500129 0.500034 0.500093 Rh\n0.999917 0.999974 0.999971 Rh\n0.536552 0.201601 0.406560 O\n0.202177 0.412968 0.548102 O\n0.412373 0.546123 0.204598 O\n0.037274 0.907689 0.700828 O\n0.909210 0.704249 0.041435 O\n0.703515 0.051759 0.914575 O\n0.463539 0.798368 0.593448 O\n0.797905 0.587043 0.451944 O\n0.587659 0.453881 0.795368 O\n0.962658 0.092313 0.299239 O\n0.090681 0.295794 0.958513 O\n0.296435 0.948239 0.085396 O\n",
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{
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