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{
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"results": [
{
"id": "mp-1176195",
"created_at": "2022-09-04T14:45:38.578128Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.966518 0.000000 0.000000\n1.456859 6.291049 0.000000\n0.808468 0.274969 15.391402\nLi Mn Co O\n9 2 5 16\ndirect\n0.924504 0.127203 0.806429 Li\n0.179897 0.620662 0.560778 Li\n0.440105 0.122082 0.313966 Li\n0.555111 0.891301 0.685196 Li\n0.822851 0.369764 0.436716 Li\n0.064282 0.878754 0.188600 Li\n0.693693 0.619227 0.064134 Li\n0.319310 0.374691 0.939611 Li\n0.898469 0.239377 0.628804 Li\n0.990500 0.001605 0.001710 Mn\n0.256377 0.487125 0.745146 Mn\n0.504840 0.009079 0.504442 Co\n0.744059 0.503554 0.250727 Co\n0.122835 0.749533 0.376214 Co\n0.381414 0.253826 0.127323 Co\n0.609578 0.757648 0.872550 Co\n0.420971 0.056179 0.910050 O\n0.744032 0.554862 0.667124 O\n0.954454 0.039004 0.409366 O\n0.089995 0.794844 0.785489 O\n0.361717 0.280241 0.524026 O\n0.565931 0.797471 0.284552 O\n0.243185 0.547207 0.159561 O\n0.817693 0.302814 0.036249 O\n0.402937 0.204811 0.720490 O\n0.675664 0.711513 0.466112 O\n0.937414 0.205956 0.217569 O\n0.071871 0.936269 0.584455 O\n0.258005 0.457033 0.342333 O\n0.551933 0.954716 0.095107 O\n0.144195 0.699902 0.963184 O\n0.752180 0.451748 0.831986 O\n",
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],
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"formula_full": "Li9 Mn2 Co5 O16",
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"updated_at": "2021-11-28T01:37:05.680000Z",
"spacegroup": 1
},
{
"id": "mp-1224406",
"created_at": "2022-09-04T14:45:38.582451Z",
"structure_string": "K4 Fe10 Se10\n1.0\n-4.155174 4.155174 7.623196\n4.155174 -4.155174 7.623196\n4.155174 4.155174 -7.623196\nK Fe Se\n4 10 10\ndirect\n0.379616 0.806954 0.186570 K\n0.806954 0.620384 0.427337 K\n0.193046 0.379616 0.572663 K\n0.620384 0.193046 0.813430 K\n0.947623 0.649665 0.098719 Fe\n0.350335 0.449054 0.297958 Fe\n0.750000 0.250000 0.500000 Fe\n0.151097 0.052377 0.702042 Fe\n0.550946 0.848903 0.901281 Fe\n0.649665 0.550946 0.702042 Fe\n0.052377 0.350335 0.901281 Fe\n0.449054 0.151097 0.098719 Fe\n0.848903 0.947623 0.297958 Fe\n0.250000 0.750000 0.500000 Fe\n0.955434 0.555459 0.798180 Se\n0.360168 0.360168 0.000000 Se\n0.757278 0.157254 0.201820 Se\n0.157254 0.955434 0.399975 Se\n0.555459 0.757278 0.600025 Se\n0.639832 0.639832 0.000000 Se\n0.044566 0.444541 0.201820 Se\n0.444541 0.242722 0.399975 Se\n0.842746 0.044566 0.600025 Se\n0.242722 0.842746 0.798180 Se\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"Fe",
"Se"
],
"chemical_system": "Fe-K-Se",
"density": 4.745143887784882,
"density_atomic": 0.045586445954600784,
"volume": 526.4722769548964,
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"formula_full": "K4 Fe10 Se10",
"formula_reduced": "K2(FeSe)5",
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"energy": -139.78081529,
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"updated_at": "2021-11-28T01:37:04.295000Z",
"spacegroup": 87
},
{
"id": "mp-732341",
"created_at": "2022-09-04T14:45:38.219955Z",
"structure_string": "Pb14 Cl4 O16\n1.0\n20.327408 0.000000 0.000000\n0.000000 5.973509 0.000000\n0.000000 2.837322 6.604021\nPb Cl O\n14 4 16\ndirect\n0.002618 0.688671 0.346473 Pb\n0.502618 0.311329 0.653527 Pb\n0.971793 0.331568 0.046564 Pb\n0.471793 0.668432 0.953436 Pb\n0.127469 0.856105 0.997264 Pb\n0.627469 0.143895 0.002736 Pb\n0.133538 0.157139 0.369171 Pb\n0.633538 0.842861 0.630829 Pb\n0.848821 0.197119 0.457683 Pb\n0.348821 0.802881 0.542317 Pb\n0.839837 0.831680 0.155094 Pb\n0.339837 0.168320 0.844906 Pb\n0.771575 0.440561 0.797275 Pb\n0.271575 0.559439 0.202725 Pb\n0.934498 0.975683 0.805232 Cl\n0.434498 0.024317 0.194768 Cl\n0.070267 0.537200 0.668804 Cl\n0.570267 0.462800 0.331196 Cl\n0.927948 0.955843 0.298825 O\n0.427948 0.044157 0.701175 O\n0.926897 0.471493 0.286933 O\n0.426897 0.528507 0.713067 O\n0.063841 0.517033 0.193662 O\n0.563841 0.482967 0.806338 O\n0.063436 0.016469 0.181486 O\n0.563436 0.983531 0.818514 O\n0.708777 0.674900 0.864688 O\n0.208777 0.325100 0.135312 O\n0.698380 0.211824 0.756797 O\n0.198380 0.788176 0.243203 O\n0.826331 0.261065 0.067807 O\n0.326331 0.738935 0.932193 O\n0.820475 0.550986 0.517483 O\n0.320475 0.449014 0.482517 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Pb",
"Cl",
"O"
],
"chemical_system": "Cl-O-Pb",
"density": 6.830603808981878,
"density_atomic": 0.04239932522154462,
"volume": 801.8995543524212,
"volume_molar": 14.203388210857502,
"formula_full": "Pb14 Cl4 O16",
"formula_reduced": "Pb7(ClO4)2",
"formula_anonymous": "A2B7C8",
"energy": -184.20763043,
"energy_per_atom": -5.417871483235294,
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"updated_at": "2021-11-28T01:37:18.064000Z",
"spacegroup": 4
},
{
"id": "mp-1208862",
"created_at": "2022-09-04T14:45:38.325328Z",
"structure_string": "Sm4 Mg4 B20 O40\n1.0\n7.682532 0.000000 0.000000\n0.000000 8.707369 0.000000\n0.000000 8.203545 9.457238\nSm Mg B O\n4 4 20 40\ndirect\n0.186622 0.947829 0.237707 Sm\n0.813378 0.052171 0.762293 Sm\n0.686622 0.052171 0.262293 Sm\n0.313378 0.947829 0.737707 Sm\n0.909344 0.523136 0.373593 Mg\n0.090656 0.476864 0.626407 Mg\n0.409344 0.476864 0.126407 Mg\n0.590656 0.523136 0.873593 Mg\n0.826343 0.910318 0.105366 B\n0.173657 0.089682 0.894634 B\n0.326343 0.089682 0.394634 B\n0.673657 0.910318 0.605366 B\n0.577455 0.655467 0.260008 B\n0.422545 0.344533 0.739992 B\n0.077455 0.344533 0.239992 B\n0.922545 0.655467 0.760008 B\n0.813869 0.480003 0.087567 B\n0.186131 0.519997 0.912433 B\n0.313869 0.519997 0.412433 B\n0.686131 0.480003 0.587567 B\n0.467440 0.723627 0.555774 B\n0.532560 0.276373 0.444226 B\n0.967440 0.276373 0.944226 B\n0.032560 0.723627 0.055774 B\n0.598088 0.844111 0.998869 B\n0.401912 0.155889 0.001131 B\n0.098088 0.155889 0.501131 B\n0.901912 0.844111 0.498869 B\n0.914676 0.315619 0.192776 O\n0.085324 0.684381 0.807224 O\n0.414676 0.684381 0.307224 O\n0.585324 0.315619 0.692776 O\n0.875161 0.674875 0.009944 O\n0.124839 0.325125 0.990056 O\n0.375161 0.325125 0.490056 O\n0.624839 0.674875 0.509944 O\n0.391605 0.908677 0.418876 O\n0.608395 0.091323 0.581124 O\n0.891605 0.091323 0.081124 O\n0.108395 0.908677 0.918876 O\n0.712231 0.799619 0.232539 O\n0.287769 0.200381 0.767461 O\n0.212231 0.200381 0.267461 O\n0.787769 0.799619 0.732539 O\n0.652182 0.428474 0.071487 O\n0.347818 0.571526 0.928513 O\n0.152182 0.571526 0.428513 O\n0.847818 0.428474 0.571487 O\n0.773292 0.971392 0.482719 O\n0.226708 0.028608 0.517281 O\n0.273292 0.028608 0.017281 O\n0.726708 0.971392 0.982719 O\n0.651129 0.450279 0.366139 O\n0.348871 0.549721 0.633861 O\n0.151129 0.549721 0.133861 O\n0.848871 0.450279 0.866139 O\n0.531518 0.686852 0.130250 O\n0.468482 0.313148 0.869750 O\n0.031518 0.313148 0.369750 O\n0.968482 0.686852 0.630250 O\n0.952682 0.878680 0.381020 O\n0.047318 0.121320 0.618980 O\n0.452682 0.121320 0.118980 O\n0.547318 0.878680 0.881020 O\n0.972332 0.765991 0.148291 O\n0.027668 0.234009 0.851709 O\n0.472332 0.234009 0.351709 O\n0.527668 0.765991 0.648291 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Sm",
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O-Sm",
"density": 4.081160038492894,
"density_atomic": 0.10748633797973281,
"volume": 632.6385406564117,
"volume_molar": 5.602703444167491,
"formula_full": "Sm4 Mg4 B20 O40",
"formula_reduced": "SmMg(BO2)5",
"formula_anonymous": "ABC5D10",
"energy": -567.7420227700001,
"energy_per_atom": -8.349147393676471,
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"energy_uncorrected": -540.26202277,
"band_gap": 6.005599999999999,
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"updated_at": "2021-11-28T01:37:03.151000Z",
"spacegroup": 14
},
{
"id": "mp-769512",
"created_at": "2022-09-04T14:45:38.358965Z",
"structure_string": "Li8 Ti8 Mn10 O36\n1.0\n2.910913 0.000000 0.000000\n0.000000 9.126851 0.000000\n0.000000 0.000000 26.238298\nLi Ti Mn O\n8 8 10 36\ndirect\n0.000000 0.196447 0.485012 Li\n0.000000 0.203726 0.683712 Li\n0.000000 0.296274 0.183712 Li\n0.000000 0.303553 0.985012 Li\n0.000000 0.696447 0.014988 Li\n0.000000 0.703726 0.816288 Li\n0.000000 0.796274 0.316288 Li\n0.000000 0.803553 0.514988 Li\n0.000000 0.995106 0.601474 Ti\n0.500000 0.147807 0.307843 Ti\n0.500000 0.352193 0.807843 Ti\n0.000000 0.504894 0.101474 Ti\n0.000000 0.495106 0.898526 Ti\n0.500000 0.647807 0.192157 Ti\n0.500000 0.852193 0.692157 Ti\n0.000000 0.004894 0.398526 Ti\n0.000000 0.000000 0.000000 Mn\n0.000000 0.010718 0.809265 Mn\n0.500000 0.152892 0.085453 Mn\n0.500000 0.347108 0.585453 Mn\n0.000000 0.489282 0.309265 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.510718 0.690735 Mn\n0.500000 0.652892 0.414547 Mn\n0.500000 0.847108 0.914547 Mn\n0.000000 0.989282 0.190735 Mn\n0.000000 0.986415 0.925913 O\n0.000000 0.013585 0.074087 O\n0.500000 0.059902 0.442024 O\n0.500000 0.049165 0.655222 O\n0.500000 0.118201 0.166947 O\n0.000000 0.099302 0.263471 O\n0.500000 0.142781 0.999545 O\n0.500000 0.142798 0.791149 O\n0.000000 0.183467 0.358589 O\n0.000000 0.203537 0.583847 O\n0.000000 0.296463 0.083847 O\n0.000000 0.316533 0.858589 O\n0.500000 0.357202 0.291149 O\n0.500000 0.357219 0.499545 O\n0.000000 0.400698 0.763471 O\n0.500000 0.381799 0.666947 O\n0.500000 0.450835 0.155222 O\n0.500000 0.440098 0.942024 O\n0.000000 0.486415 0.574087 O\n0.000000 0.513585 0.425913 O\n0.500000 0.559902 0.057976 O\n0.500000 0.549165 0.844778 O\n0.500000 0.618201 0.333053 O\n0.000000 0.599302 0.236529 O\n0.500000 0.642781 0.500455 O\n0.500000 0.642798 0.708851 O\n0.000000 0.683467 0.141411 O\n0.000000 0.703537 0.916153 O\n0.000000 0.796463 0.416153 O\n0.000000 0.816533 0.641411 O\n0.500000 0.857202 0.208851 O\n0.500000 0.857219 0.000455 O\n0.000000 0.900698 0.736529 O\n0.500000 0.881799 0.833053 O\n0.500000 0.950835 0.344778 O\n0.500000 0.940098 0.557976 O\n",
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"elements": [
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],
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"volume": 697.0851746304082,
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"formula_full": "Li8 Ti8 Mn10 O36",
"formula_reduced": "Li4Ti4Mn5O18",
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"updated_at": "2021-11-28T01:37:04.861000Z",
"spacegroup": 55
},
{
"id": "mp-1207258",
"created_at": "2022-09-04T14:45:38.442896Z",
"structure_string": "Dy2 Te3\n1.0\n9.610718 0.000000 0.000000\n0.000000 9.610718 0.000000\n0.000000 0.000000 35.859001\nDy Te\n2 3\ndirect\n0.500000 0.500000 0.284470 Dy\n0.500000 0.500000 0.715530 Dy\n0.500000 0.500000 0.642296 Te\n0.500000 0.500000 0.357704 Te\n0.500000 0.500000 0.000000 Te\n",
"nsites": 5,
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"volume": 3312.1489175177157,
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"formula_full": "Dy2 Te3",
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"formula_anonymous": "A2B3",
"energy": -12.61873073,
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"spacegroup": 123
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{
"id": "mp-1187508",
"created_at": "2022-09-04T14:45:38.524910Z",
"structure_string": "Tl1 Au3\n1.0\n4.326075 0.000000 0.000000\n0.000000 4.326075 0.000000\n0.000000 0.000000 4.326075\nTl Au\n1 3\ndirect\n0.000000 0.000000 0.000000 Tl\n0.000000 0.500000 0.500000 Au\n0.500000 0.000000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n",
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{
"id": "mp-1232128",
"created_at": "2022-09-04T14:45:38.564293Z",
"structure_string": "Lu8 Mg4 S16\n1.0\n7.092292 0.000000 0.000000\n-0.001541 8.193789 0.000000\n-1.215653 -2.074727 12.688040\nLu Mg S\n8 4 16\ndirect\n0.863806 0.299766 0.696720 Lu\n0.136194 0.700234 0.303280 Lu\n0.758063 0.126405 0.000437 Lu\n0.241937 0.873595 0.999563 Lu\n0.632041 0.445606 0.302075 Lu\n0.367959 0.554394 0.697925 Lu\n0.632483 0.955480 0.304838 Lu\n0.367517 0.044520 0.695162 Lu\n0.866834 0.799858 0.700188 Mg\n0.133166 0.200142 0.299812 Mg\n0.750947 0.623609 0.997310 Mg\n0.249053 0.376391 0.002690 Mg\n0.901933 0.351432 0.895426 S\n0.098067 0.648568 0.104574 S\n0.895488 0.846368 0.892378 S\n0.104512 0.153632 0.107622 S\n0.823230 0.218597 0.373223 S\n0.176770 0.781403 0.626777 S\n0.810534 0.718267 0.374767 S\n0.189466 0.281733 0.625233 S\n0.692958 0.024641 0.627246 S\n0.307042 0.975359 0.372754 S\n0.691889 0.539233 0.627778 S\n0.308111 0.460767 0.372222 S\n0.602033 0.900018 0.105274 S\n0.397967 0.099982 0.894726 S\n0.599191 0.403904 0.103436 S\n0.400809 0.596096 0.896564 S\n",
"nsites": 28,
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"volume": 737.336822594402,
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"formula_full": "Lu8 Mg4 S16",
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"spacegroup": 2
},
{
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],
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"formula_full": "Li8 Cr6 Co2 O16",
"formula_reduced": "Li4Cr3CoO8",
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},
{
"id": "mp-850341",
"created_at": "2022-09-04T14:45:38.446249Z",
"structure_string": "Fe8 O6 F10\n1.0\n3.092683 9.593179 0.000000\n-3.092683 9.593179 0.000000\n0.000000 0.343231 4.787838\nFe O F\n8 6 10\ndirect\n0.880105 0.364357 0.511221 Fe\n0.608417 0.135784 0.510534 Fe\n0.135784 0.608417 0.510534 Fe\n0.364357 0.880105 0.511221 Fe\n0.499888 0.499888 0.999454 Fe\n0.247263 0.247263 0.008898 Fe\n0.002556 0.002556 0.989606 Fe\n0.756696 0.756696 0.975998 Fe\n0.576406 0.576406 0.698293 O\n0.831803 0.831803 0.674795 O\n0.076039 0.076039 0.688657 O\n0.322290 0.322290 0.708573 O\n0.424263 0.424263 0.301585 O\n0.173853 0.173853 0.300529 O\n0.955941 0.441997 0.801613 F\n0.441997 0.955941 0.801613 F\n0.687224 0.211639 0.800087 F\n0.211639 0.687224 0.800087 F\n0.925999 0.925999 0.295915 F\n0.676428 0.676428 0.300052 F\n0.539406 0.058914 0.204383 F\n0.314208 0.786953 0.201038 F\n0.058914 0.539406 0.204383 F\n0.786953 0.314208 0.201038 F\n",
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"elements": [
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],
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"density": 4.282840052745679,
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"formula_full": "Fe8 O6 F10",
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{
"id": "mp-1226398",
"created_at": "2022-09-04T14:45:38.488957Z",
"structure_string": "Cr8 Co4 P12\n1.0\n3.108823 0.000000 0.000000\n0.000000 5.262367 0.000000\n0.000000 0.002856 17.620320\nCr Co P\n8 4 12\ndirect\n0.000000 0.009016 0.603188 Cr\n0.000000 0.008055 0.937514 Cr\n0.500000 0.496656 0.100859 Cr\n0.500000 0.494048 0.431538 Cr\n0.500000 0.492888 0.766203 Cr\n0.500000 0.996528 0.066815 Cr\n0.500000 0.995845 0.397848 Cr\n0.500000 0.995177 0.731794 Cr\n0.000000 0.501116 0.233270 Co\n0.000000 0.506157 0.565720 Co\n0.000000 0.505424 0.899320 Co\n0.000000 0.001457 0.265747 Co\n0.000000 0.686199 0.022156 P\n0.000000 0.690404 0.353058 P\n0.000000 0.688299 0.688312 P\n0.000000 0.189761 0.146502 P\n0.000000 0.183182 0.479279 P\n0.000000 0.183500 0.813008 P\n0.500000 0.312354 0.307251 P\n0.500000 0.316915 0.641949 P\n0.500000 0.317843 0.976429 P\n0.500000 0.811688 0.191396 P\n0.500000 0.808701 0.523715 P\n0.500000 0.808786 0.857129 P\n",
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"elements": [
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"density": 5.8951920233219015,
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"volume": 288.2643396040229,
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"formula_full": "Cr8 Co4 P12",
"formula_reduced": "Cr2CoP3",
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"updated_at": "2021-11-28T01:37:11.949000Z",
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},
{
"id": "mp-1233375",
"created_at": "2022-09-04T14:45:38.492481Z",
"structure_string": "Mg1 Mn9 Cd1 O10\n1.0\n-5.538419 2.639890 1.883844\n3.335799 -5.069759 6.564163\n5.484346 2.112392 2.302820\nMg Mn Cd O\n1 9 1 10\ndirect\n0.583582 0.221051 0.277015 Mg\n0.470688 0.525640 0.257228 Mn\n0.031298 0.997825 0.937099 Mn\n0.462238 0.882957 0.656678 Mn\n0.030355 0.626045 0.228211 Mn\n0.077396 0.170974 0.348883 Mn\n0.549230 0.222638 0.764108 Mn\n0.553916 0.548120 0.786247 Mn\n0.044316 0.379249 0.730889 Mn\n0.983629 0.743469 0.634320 Mn\n0.519063 0.861262 0.189859 Cd\n0.709860 0.123398 0.151728 O\n0.712584 0.457320 0.195470 O\n0.715092 0.118674 0.651346 O\n0.751981 0.475047 0.665375 O\n0.222151 0.214404 0.089851 O\n0.121933 0.840294 0.336325 O\n0.811344 0.773037 0.825154 O\n0.243429 0.007410 0.723230 O\n0.237044 0.401201 0.489900 O\n0.287917 0.613109 0.834894 O\n",
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"formula_full": "Mg1 Mn9 Cd1 O10",
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}
]
}