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{
"id": "mp-1176293",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.920191 5.886748 0.000000\n-2.920191 5.886748 0.000000\n0.000000 5.723358 8.365419\nLi Mn Co O\n9 2 5 16\ndirect\n0.497942 0.995466 0.257584 Li\n0.004534 0.502058 0.742416 Li\n0.255086 0.255086 0.494580 Li\n0.749580 0.749580 0.000306 Li\n0.250420 0.250420 0.999694 Li\n0.744914 0.744914 0.505420 Li\n0.995466 0.497942 0.257584 Li\n0.502058 0.004534 0.742416 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.741281 0.255784 0.258792 Co\n0.258719 0.744216 0.741208 Co\n0.744216 0.258719 0.741208 Co\n0.255784 0.741281 0.258792 Co\n0.500000 0.500000 0.000000 Co\n0.646965 0.128705 0.996938 O\n0.119647 0.652025 0.491336 O\n0.383948 0.383948 0.243426 O\n0.885665 0.885665 0.731062 O\n0.382793 0.382793 0.758098 O\n0.894501 0.894501 0.232833 O\n0.128705 0.646965 0.996938 O\n0.652025 0.119647 0.491336 O\n0.347975 0.880353 0.508664 O\n0.871295 0.353035 0.003062 O\n0.105499 0.105499 0.767167 O\n0.617207 0.617207 0.241902 O\n0.114335 0.114335 0.268938 O\n0.616052 0.616052 0.756574 O\n0.880353 0.347975 0.508664 O\n0.353035 0.871295 0.003062 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 12
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{
"id": "mp-757848",
"created_at": "2022-09-04T14:41:50.567289Z",
"structure_string": "Li8 Co4 P8 O28\n1.0\n0.001462 -0.008717 6.804344\n13.066480 0.001871 0.001198\n0.002641 7.021615 -0.009788\nLi Co P O\n8 4 8 28\ndirect\n0.999761 0.231101 0.000453 Li\n0.499708 0.731171 0.499931 Li\n0.499896 0.268907 0.000083 Li\n0.999832 0.768754 0.499617 Li\n0.500105 0.731094 0.999916 Li\n0.000169 0.231247 0.500382 Li\n0.000241 0.768899 0.999546 Li\n0.500292 0.268829 0.500069 Li\n0.499999 0.500000 0.500000 Co\n0.499999 0.500000 0.999999 Co\n0.000001 0.999999 0.000000 Co\n0.000001 0.000000 0.500000 Co\n0.814664 0.389825 0.750310 P\n0.314946 0.889700 0.248274 P\n0.185608 0.389840 0.249934 P\n0.685172 0.889853 0.751425 P\n0.814391 0.610160 0.750066 P\n0.314830 0.110147 0.248574 P\n0.185334 0.610175 0.249690 P\n0.685055 0.110300 0.751727 P\n0.073931 0.499977 0.249446 O\n0.573508 0.000069 0.750804 O\n0.926068 0.500023 0.750554 O\n0.426494 0.999930 0.249196 O\n0.030199 0.307348 0.249727 O\n0.529783 0.807333 0.749841 O\n0.970322 0.307412 0.750860 O\n0.470452 0.807206 0.249837 O\n0.029674 0.692588 0.249141 O\n0.529548 0.192794 0.750165 O\n0.969800 0.692651 0.750273 O\n0.470216 0.192667 0.250160 O\n0.185423 0.112324 0.066207 O\n0.684091 0.612276 0.568242 O\n0.814244 0.112311 0.934298 O\n0.315507 0.612326 0.431590 O\n0.684024 0.387740 0.931108 O\n0.182922 0.887733 0.427970 O\n0.316179 0.387786 0.069102 O\n0.816983 0.888036 0.571539 O\n0.683820 0.612214 0.930897 O\n0.183016 0.111964 0.428460 O\n0.315976 0.612262 0.068891 O\n0.817080 0.112268 0.572031 O\n0.814578 0.887676 0.933793 O\n0.315909 0.387724 0.431757 O\n0.185757 0.887687 0.065704 O\n0.684492 0.387674 0.568408 O\n",
"nsites": 48,
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"formula_full": "Li8 Co4 P8 O28",
"formula_reduced": "Li2CoP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -344.42015433,
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"updated_at": "2021-11-28T01:35:26.633000Z",
"spacegroup": 74
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{
"id": "mp-1216094",
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"structure_string": "Y1 Fe10 Mo2 N1\n1.0\n0.000000 0.000000 4.713392\n-4.204313 4.224623 2.356696\n-4.204313 -4.224623 -2.356696\nY Fe Mo N\n1 10 2 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.715458 0.784542 0.215458 Fe\n0.284542 0.215458 0.784542 Fe\n0.500000 0.780000 0.780000 Fe\n0.500000 0.220000 0.220000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.635792 0.364208 0.635792 Fe\n0.364208 0.635792 0.364208 Fe\n0.000000 0.355137 0.355137 Mo\n0.000000 0.644863 0.644863 Mo\n0.500000 0.000000 0.000000 N\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Fe-Mo-N-Y",
"density": 8.462039468989433,
"density_atomic": 0.0836144774345311,
"volume": 167.4351192466854,
"volume_molar": 7.202270401935175,
"formula_full": "Y1 Fe10 Mo2 N1",
"formula_reduced": "YFe10Mo2N",
"formula_anonymous": "ABC2D10",
"energy": -121.89156336,
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"spacegroup": 71
},
{
"id": "mp-22541",
"created_at": "2022-09-04T14:41:50.585488Z",
"structure_string": "Mn1 Ni1 Sb1\n1.0\n0.000000 2.961481 2.961481\n2.961481 0.000000 2.961481\n2.961481 2.961481 0.000000\nMn Ni Sb\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Mn-Ni-Sb",
"density": 7.524591448764478,
"density_atomic": 0.0577516513587972,
"volume": 51.9465665381881,
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"formula_full": "Mn1 Ni1 Sb1",
"formula_reduced": "MnNiSb",
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"updated_at": "2021-11-28T01:35:28.043000Z",
"spacegroup": 216
},
{
"id": "mp-1215943",
"created_at": "2022-09-04T14:41:50.587765Z",
"structure_string": "Y2 Mn2 Fe2\n1.0\n-2.548022 2.605513 3.641378\n2.548022 -2.605513 3.641378\n2.548022 2.605513 -3.641378\nY Mn Fe\n2 2 2\ndirect\n0.372727 0.122727 0.250000 Y\n0.627273 0.877273 0.750000 Y\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n",
"nsites": 6,
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],
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"volume": 96.69904236466658,
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"formula_full": "Y2 Mn2 Fe2",
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"formula_anonymous": "ABC",
"energy": -47.89449879,
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{
"id": "mp-1175952",
"created_at": "2022-09-04T14:41:50.594149Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.992909 0.000000 0.000000\n0.400255 6.008795 0.000000\n2.061568 0.539155 9.641122\nLi Mn Co O\n9 2 5 16\ndirect\n0.252022 0.004621 0.255331 Li\n0.250414 0.251193 0.746844 Li\n0.245417 0.496168 0.254938 Li\n0.749251 0.250478 0.252871 Li\n0.752597 0.494798 0.745931 Li\n0.747521 0.751168 0.253030 Li\n0.252574 0.747105 0.746933 Li\n0.750646 0.005080 0.743805 Li\n0.000555 0.249749 0.499940 Li\n0.999199 0.003488 0.000177 Mn\n0.501289 0.746682 0.999475 Mn\n0.000353 0.497787 0.999854 Co\n0.999569 0.749258 0.499710 Co\n0.504760 0.491399 0.495468 Co\n0.494183 0.008830 0.504713 Co\n0.499453 0.252144 0.000605 Co\n0.131584 0.760049 0.117368 O\n0.159764 0.998871 0.614479 O\n0.136898 0.265605 0.116495 O\n0.631800 0.015724 0.115741 O\n0.611456 0.261806 0.613716 O\n0.638338 0.505983 0.113730 O\n0.151289 0.518805 0.608133 O\n0.639332 0.762509 0.615047 O\n0.388390 0.239238 0.385852 O\n0.361074 0.483489 0.886152 O\n0.360928 0.737784 0.385665 O\n0.839739 0.501751 0.386255 O\n0.870217 0.734144 0.882835 O\n0.848907 0.980370 0.391284 O\n0.368254 0.990918 0.884467 O\n0.862227 0.243005 0.883155 O\n",
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],
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"formula_full": "Li9 Mn2 Co5 O16",
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"energy": -207.14986217,
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{
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"structure_string": "V6 O3 F15\n1.0\n5.421894 0.000000 0.000000\n-0.383556 7.584502 0.000000\n-2.480552 -3.795278 7.846732\nV O F\n6 3 15\ndirect\n0.008555 0.006967 0.995856 V\n0.018281 0.493674 0.007230 V\n0.042774 0.015370 0.660011 V\n0.955492 0.481746 0.682009 V\n0.994159 0.496091 0.337451 V\n0.994483 0.005753 0.330799 V\n0.519443 0.260878 0.852039 O\n0.479539 0.236059 0.535370 O\n0.076085 0.340184 0.133053 O\n0.517127 0.757619 0.797880 F\n0.092088 0.846895 0.602446 F\n0.908102 0.649872 0.869293 F\n0.094086 0.344957 0.470272 F\n0.902182 0.148302 0.734176 F\n0.097365 0.850300 0.931805 F\n0.904459 0.652633 0.198164 F\n0.098709 0.353575 0.798521 F\n0.901400 0.157281 0.062173 F\n0.483507 0.738976 0.476786 F\n0.501332 0.751135 0.133874 F\n0.095404 0.848959 0.267754 F\n0.914234 0.656259 0.528140 F\n0.903185 0.151509 0.399087 F\n0.498014 0.255008 0.195810 F\n",
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{
"id": "mp-18756",
"created_at": "2022-09-04T14:41:50.601394Z",
"structure_string": "Ba1 Tm2 Ni1 O5\n1.0\n3.614040 0.000000 -1.074482\n-0.741788 5.116193 -2.495020\n-0.003359 -0.000208 6.603888\nBa Tm Ni O\n1 2 1 5\ndirect\n0.499999 0.500000 0.000000 Ba\n0.296494 0.796494 0.592988 Tm\n0.703505 0.203506 0.407013 Tm\n0.000000 0.000000 0.000000 Ni\n0.500001 0.000000 0.000001 O\n0.151852 0.912393 0.303702 O\n0.848150 0.087607 0.696299 O\n0.848149 0.608693 0.696299 O\n0.151850 0.391308 0.303700 O\n",
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"volume": 122.08621557028862,
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"formula_full": "Ba1 Tm2 Ni1 O5",
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{
"id": "mp-1218072",
"created_at": "2022-09-04T14:41:50.602923Z",
"structure_string": "Ta8 Fe2 Co2 O24\n1.0\n-4.810326 4.810468 0.000802\n-4.823139 -4.823059 -0.000128\n-4.817428 -0.005426 9.239921\nTa Fe Co O\n8 2 2 24\ndirect\n0.415780 0.915817 0.168452 Ta\n0.915747 0.415802 0.168470 Ta\n0.084236 0.584189 0.831534 Ta\n0.584230 0.084179 0.831552 Ta\n0.164829 0.164758 0.670346 Ta\n0.664882 0.664801 0.670373 Ta\n0.335124 0.335205 0.329633 Ta\n0.835176 0.835244 0.329638 Ta\n0.250141 0.750046 0.499885 Fe\n0.749862 0.249964 0.500154 Fe\n0.499997 0.499997 0.000001 Co\n0.000002 0.000004 0.999994 Co\n0.562359 0.749966 0.500074 O\n0.062339 0.250038 0.500003 O\n0.937653 0.749983 0.499986 O\n0.437652 0.250011 0.499933 O\n0.499993 0.188001 0.999987 O\n0.000009 0.687989 0.000044 O\n0.500011 0.812000 0.999999 O\n0.999985 0.312009 0.999963 O\n0.706647 0.911671 0.176893 O\n0.206721 0.411570 0.176796 O\n0.116499 0.911650 0.176834 O\n0.616490 0.411560 0.176807 O\n0.793268 0.588434 0.823195 O\n0.293365 0.088325 0.823107 O\n0.383525 0.588439 0.823183 O\n0.883486 0.088351 0.823164 O\n0.159727 0.866477 0.680625 O\n0.659770 0.366486 0.680584 O\n0.159762 0.452883 0.680638 O\n0.659789 0.952955 0.680533 O\n0.340250 0.633488 0.319366 O\n0.840249 0.133552 0.319425 O\n0.340186 0.047103 0.319422 O\n0.840259 0.547053 0.319406 O\n",
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{
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{
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{
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"structure_string": "Na8 Co6 P8 H36 O48\n1.0\n9.256659 0.000000 0.000000\n0.000000 7.429327 0.000000\n0.000000 1.470061 15.225586\nNa Co P H O\n8 6 8 36 48\ndirect\n0.607959 0.451435 0.217030 Na\n0.107959 0.548565 0.282970 Na\n0.392041 0.548565 0.782970 Na\n0.892041 0.451435 0.717030 Na\n0.515393 0.740571 0.370203 Na\n0.015393 0.259429 0.129797 Na\n0.484607 0.259429 0.629797 Na\n0.984607 0.740571 0.870203 Na\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.739880 0.972539 0.003902 Co\n0.239880 0.027461 0.496098 Co\n0.260120 0.027461 0.996098 Co\n0.760120 0.972539 0.503902 Co\n0.523776 0.897241 0.882765 P\n0.023776 0.102759 0.617235 P\n0.476224 0.102759 0.117235 P\n0.976224 0.897241 0.382765 P\n0.977124 0.246704 0.927264 P\n0.477124 0.753296 0.572736 P\n0.022876 0.753296 0.072736 P\n0.522876 0.246704 0.427264 P\n0.504107 0.120700 0.300896 H\n0.004107 0.879300 0.199104 H\n0.495893 0.879300 0.699104 H\n0.995893 0.120700 0.800896 H\n0.658704 0.838469 0.200999 H\n0.158704 0.161531 0.299001 H\n0.341296 0.161531 0.799001 H\n0.841296 0.838469 0.700999 H\n0.718639 0.768768 0.767224 H\n0.218639 0.231232 0.732776 H\n0.281361 0.231232 0.232776 H\n0.781361 0.768768 0.267224 H\n0.754142 0.137849 0.683177 H\n0.254142 0.862151 0.816823 H\n0.245858 0.862151 0.316823 H\n0.745858 0.137849 0.183177 H\n0.688077 0.144359 0.777573 H\n0.188077 0.855641 0.722427 H\n0.311923 0.855641 0.222427 H\n0.811923 0.144359 0.277573 H\n0.743211 0.363055 0.543143 H\n0.243211 0.636945 0.956857 H\n0.256789 0.636945 0.456857 H\n0.756789 0.363055 0.043143 H\n0.735852 0.573606 0.552779 H\n0.235852 0.426394 0.947221 H\n0.264148 0.426394 0.447221 H\n0.764148 0.573606 0.052779 H\n0.601247 0.275435 0.887551 H\n0.101247 0.724565 0.612449 H\n0.398753 0.724565 0.112449 H\n0.898753 0.275435 0.387551 H\n0.692415 0.452949 0.873595 H\n0.192415 0.547051 0.626405 H\n0.307585 0.547051 0.126405 H\n0.807585 0.452949 0.373595 H\n0.942032 0.425151 0.875192 O\n0.442032 0.574849 0.624808 O\n0.057968 0.574849 0.124808 O\n0.557968 0.425151 0.375192 O\n0.867094 0.195031 0.002642 O\n0.367094 0.804969 0.497358 O\n0.132906 0.804969 0.997358 O\n0.632906 0.195031 0.502642 O\n0.554680 0.763372 0.964762 O\n0.054680 0.236628 0.535238 O\n0.445320 0.236628 0.035238 O\n0.945320 0.763372 0.464762 O\n0.631469 0.019305 0.114276 O\n0.131469 0.980695 0.385724 O\n0.368531 0.980695 0.885724 O\n0.868531 0.019305 0.614276 O\n0.639399 0.050469 0.889174 O\n0.139399 0.949531 0.610826 O\n0.360601 0.949531 0.110826 O\n0.860601 0.050469 0.389174 O\n0.868705 0.754947 0.029829 O\n0.368705 0.245053 0.470171 O\n0.131295 0.245053 0.970171 O\n0.631295 0.754947 0.529829 O\n0.541024 0.810430 0.795884 O\n0.041024 0.189570 0.704116 O\n0.458976 0.189570 0.204116 O\n0.958976 0.810430 0.295884 O\n0.970183 0.084000 0.865399 O\n0.470183 0.916000 0.634601 O\n0.029817 0.916000 0.134601 O\n0.529817 0.084000 0.365399 O\n0.678382 0.748003 0.251410 O\n0.178382 0.251997 0.248590 O\n0.321618 0.251997 0.748590 O\n0.821618 0.748003 0.751410 O\n0.696321 0.214610 0.719598 O\n0.196321 0.785390 0.780402 O\n0.303679 0.785390 0.280402 O\n0.803679 0.214610 0.219598 O\n0.701490 0.463808 0.065767 O\n0.201490 0.536192 0.434233 O\n0.298510 0.536192 0.934233 O\n0.798510 0.463808 0.565767 O\n0.592061 0.410558 0.879962 O\n0.092061 0.589442 0.620038 O\n0.407939 0.589442 0.120038 O\n0.907939 0.410558 0.379962 O\n",
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}
]
}