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{
"id": "mp-770921",
"created_at": "2022-09-04T14:46:25.811663Z",
"structure_string": "Li8 Ni4 B4 O16\n1.0\n5.116044 0.000000 0.000000\n0.000000 6.403434 0.000000\n0.000000 1.054145 10.487560\nLi Ni B O\n8 4 4 16\ndirect\n0.650836 0.901305 0.793271 Li\n0.849164 0.901305 0.293271 Li\n0.828998 0.780001 0.569525 Li\n0.671002 0.780001 0.069525 Li\n0.328998 0.219999 0.930475 Li\n0.171002 0.219999 0.430475 Li\n0.150836 0.098695 0.706729 Li\n0.349164 0.098695 0.206729 Li\n0.855398 0.498821 0.845806 Ni\n0.355398 0.501179 0.654194 Ni\n0.644602 0.498821 0.345806 Ni\n0.144602 0.501179 0.154194 Ni\n0.177732 0.805429 0.939406 B\n0.322268 0.805429 0.439406 B\n0.677732 0.194571 0.560594 B\n0.822268 0.194571 0.060594 B\n0.302770 0.948132 0.858763 O\n0.197230 0.948132 0.358763 O\n0.912199 0.752948 0.921314 O\n0.587801 0.752948 0.421314 O\n0.192833 0.708361 0.545691 O\n0.647546 0.618092 0.714802 O\n0.307167 0.708361 0.045691 O\n0.852454 0.618092 0.214802 O\n0.147546 0.381908 0.785198 O\n0.692833 0.291639 0.954309 O\n0.352454 0.381908 0.285198 O\n0.807167 0.291639 0.454309 O\n0.412199 0.247052 0.578686 O\n0.087801 0.247052 0.078686 O\n0.802770 0.051868 0.641237 O\n0.697230 0.051868 0.141237 O\n",
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"volume": 343.575088487325,
"volume_molar": 6.465804826562896,
"formula_full": "Li8 Ni4 B4 O16",
"formula_reduced": "Li2NiBO4",
"formula_anonymous": "ABC2D4",
"energy": -209.51200926,
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"updated_at": "2021-11-28T01:37:39.295000Z",
"spacegroup": 14
},
{
"id": "mp-19336",
"created_at": "2022-09-04T14:46:41.182873Z",
"structure_string": "Nd4 Mn2 Co2 O12\n1.0\n5.636257 0.000000 0.000000\n0.000000 5.451940 0.000000\n0.000000 5.451242 7.761782\nNd Mn Co O\n4 2 2 12\ndirect\n0.556835 0.736635 0.749794 Nd\n0.056835 0.263365 0.750206 Nd\n0.443165 0.263365 0.250206 Nd\n0.943165 0.736635 0.249794 Nd\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.477938 0.170768 0.742837 O\n0.214910 0.350075 0.453156 O\n0.714910 0.649925 0.046844 O\n0.198829 0.741599 0.044577 O\n0.522062 0.829232 0.257163 O\n0.785090 0.649925 0.546844 O\n0.301171 0.741599 0.544577 O\n0.022062 0.170768 0.242837 O\n0.977938 0.829232 0.757163 O\n0.801171 0.258401 0.955423 O\n0.698829 0.258401 0.455423 O\n0.285090 0.350075 0.953156 O\n",
"nsites": 20,
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"elements": [
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"Co",
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],
"chemical_system": "Co-Mn-Nd-O",
"density": 6.939236492921716,
"density_atomic": 0.08385456289808685,
"volume": 238.5081897607304,
"volume_molar": 7.181649455759546,
"formula_full": "Nd4 Mn2 Co2 O12",
"formula_reduced": "Nd2MnCoO6",
"formula_anonymous": "ABC2D6",
"energy": -166.93325044,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:46.354000Z",
"spacegroup": 14
},
{
"id": "mp-1348280",
"created_at": "2022-09-04T14:43:00.096042Z",
"structure_string": "Ca2 Ni8 O18\n1.0\n5.849899 0.000000 0.000000\n0.000000 8.228164 0.000000\n0.000000 7.863424 8.446598\nCa Ni O\n2 8 18\ndirect\n0.191893 0.500000 0.250000 Ca\n0.808107 0.500000 0.750000 Ca\n0.563418 0.131061 0.339234 Ni\n0.458128 0.699566 0.466641 Ni\n0.541872 0.699566 0.966641 Ni\n0.436582 0.131061 0.839234 Ni\n0.563418 0.868939 0.160766 Ni\n0.541872 0.300434 0.533359 Ni\n0.436582 0.868939 0.660766 Ni\n0.458128 0.300434 0.033359 Ni\n0.489315 0.000000 0.250000 O\n0.510685 0.000000 0.750000 O\n0.147855 0.329245 0.925911 O\n0.147752 0.741600 0.649755 O\n0.147752 0.258400 0.850245 O\n0.147855 0.670755 0.574089 O\n0.852145 0.670755 0.074089 O\n0.852248 0.258400 0.350245 O\n0.852248 0.741600 0.149755 O\n0.852145 0.329245 0.425911 O\n0.434515 0.599965 0.356382 O\n0.385128 0.824696 0.036830 O\n0.385128 0.175304 0.463170 O\n0.434515 0.400035 0.143618 O\n0.565485 0.599965 0.856382 O\n0.614872 0.175304 0.963170 O\n0.614872 0.824696 0.536830 O\n0.565485 0.400035 0.643618 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Ca-Ni-O",
"density": 3.4213739179755844,
"density_atomic": 0.06886917791606263,
"volume": 406.567942979169,
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"formula_full": "Ca2 Ni8 O18",
"formula_reduced": "CaNi4O9",
"formula_anonymous": "AB4C9",
"energy": -163.03755017,
"energy_per_atom": -5.822769648928571,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:02.169000Z",
"spacegroup": 13
},
{
"id": "mp-22518",
"created_at": "2022-09-04T14:40:06.975444Z",
"structure_string": "Yb4 Mn4 O12\n1.0\n5.243920 0.000000 0.000000\n0.000000 5.369956 0.000000\n0.000000 0.000000 7.469578\nYb Mn O\n4 4 12\ndirect\n0.012909 0.945451 0.750000 Yb\n0.512909 0.554549 0.250000 Yb\n0.487091 0.445451 0.750000 Yb\n0.987091 0.054549 0.250000 Yb\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.702634 0.295086 0.456568 O\n0.202634 0.204914 0.543432 O\n0.797366 0.795086 0.043432 O\n0.297366 0.704914 0.956568 O\n0.297366 0.704914 0.543432 O\n0.797366 0.795086 0.456568 O\n0.202634 0.204914 0.956568 O\n0.702634 0.295086 0.043432 O\n0.084119 0.480074 0.250000 O\n0.584119 0.019926 0.750000 O\n0.415881 0.980074 0.250000 O\n0.915881 0.519926 0.750000 O\n",
"nsites": 20,
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"elements": [
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"Mn",
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],
"chemical_system": "Mn-O-Yb",
"density": 8.714810310527414,
"density_atomic": 0.09508393449739123,
"volume": 210.34047555687474,
"volume_molar": 6.333499756644194,
"formula_full": "Yb4 Mn4 O12",
"formula_reduced": "YbMnO3",
"formula_anonymous": "ABC3",
"energy": -156.23827376,
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"updated_at": "2021-11-28T01:34:47.647000Z",
"spacegroup": 62
},
{
"id": "mp-770719",
"created_at": "2022-09-04T14:45:21.138815Z",
"structure_string": "Rb2 Li4 Ni4 B6 O18\n1.0\n5.004295 0.000000 0.000000\n0.000000 6.370656 0.000000\n0.000000 0.372593 12.901155\nRb Li Ni B O\n2 4 4 6 18\ndirect\n0.790489 0.000000 0.750000 Rb\n0.209511 0.000000 0.250000 Rb\n0.826854 0.503908 0.867490 Li\n0.826854 0.496092 0.632510 Li\n0.173146 0.503908 0.367490 Li\n0.173146 0.496092 0.132510 Li\n0.315584 0.768280 0.565605 Ni\n0.684416 0.768280 0.065605 Ni\n0.315584 0.231720 0.934395 Ni\n0.684416 0.231720 0.434395 Ni\n0.182778 0.806631 0.958894 B\n0.817222 0.806631 0.458894 B\n0.335278 0.500000 0.750000 B\n0.664722 0.500000 0.250000 B\n0.182778 0.193369 0.541106 B\n0.817222 0.193369 0.041106 B\n0.296481 0.957091 0.893305 O\n0.703519 0.957091 0.393305 O\n0.913374 0.758718 0.949820 O\n0.086626 0.758718 0.449820 O\n0.668009 0.700148 0.533464 O\n0.331991 0.700148 0.033464 O\n0.180461 0.596636 0.671204 O\n0.819539 0.596636 0.171204 O\n0.602442 0.500000 0.750000 O\n0.397558 0.500000 0.250000 O\n0.180461 0.403364 0.828796 O\n0.819539 0.403364 0.328796 O\n0.668009 0.299852 0.966536 O\n0.331991 0.299852 0.466536 O\n0.913374 0.241282 0.550180 O\n0.086626 0.241282 0.050180 O\n0.296481 0.042909 0.606695 O\n0.703519 0.042909 0.106695 O\n",
"nsites": 34,
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"elements": [
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"O"
],
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"density": 3.1746613729938495,
"density_atomic": 0.08266530376414781,
"volume": 411.2971035224805,
"volume_molar": 7.2849677988019685,
"formula_full": "Rb2 Li4 Ni4 B6 O18",
"formula_reduced": "RbLi2Ni2(BO3)3",
"formula_anonymous": "AB2C2D3E9",
"energy": -234.05635301,
"energy_per_atom": -6.884010382647059,
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"spacegroup": 13
},
{
"id": "mp-1203225",
"created_at": "2022-09-04T14:46:59.101840Z",
"structure_string": "Al4 Se6 O24\n1.0\n7.136039 -4.629553 0.000000\n7.136039 4.629553 0.000000\n4.132585 0.000000 7.434888\nAl Se O\n4 6 24\ndirect\n0.295040 0.295040 0.295040 Al\n0.795040 0.795040 0.795040 Al\n0.063770 0.063770 0.063770 Al\n0.563770 0.563770 0.563770 Al\n0.574039 0.493145 0.963983 Se\n0.463983 0.993145 0.074039 Se\n0.963983 0.574039 0.493145 Se\n0.074039 0.463983 0.993145 Se\n0.493145 0.963983 0.574039 Se\n0.993145 0.074039 0.463983 Se\n0.661217 0.982533 0.906872 O\n0.406872 0.482533 0.161217 O\n0.906872 0.661217 0.982533 O\n0.161217 0.406872 0.482533 O\n0.982533 0.906872 0.661217 O\n0.482533 0.161217 0.406872 O\n0.304378 0.063438 0.957460 O\n0.457460 0.563438 0.804378 O\n0.957460 0.304378 0.063438 O\n0.804378 0.457460 0.563438 O\n0.063438 0.957460 0.304378 O\n0.563438 0.804378 0.457460 O\n0.096374 0.430695 0.197150 O\n0.697150 0.930695 0.596374 O\n0.197150 0.096374 0.430695 O\n0.596374 0.697150 0.930695 O\n0.430695 0.197150 0.096374 O\n0.930695 0.596374 0.697150 O\n0.034487 0.131878 0.834742 O\n0.334742 0.631878 0.534487 O\n0.834742 0.034487 0.131878 O\n0.534487 0.334742 0.631878 O\n0.131878 0.834742 0.034487 O\n0.631878 0.534487 0.334742 O\n",
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"elements": [
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"formula_full": "Al4 Se6 O24",
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"energy": -200.58412808,
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},
{
"id": "mp-1218626",
"created_at": "2022-09-04T14:45:36.715657Z",
"structure_string": "Sr4 Fe2 Mo1 W1 O12\n1.0\n5.636227 0.000000 0.000000\n-2.799362 -4.945383 0.000000\n-2.806600 1.434039 -9.315959\nSr Fe Mo W O\n4 2 1 1 12\ndirect\n0.754460 0.626491 0.385081 Sr\n0.745833 0.125197 0.862458 Sr\n0.254167 0.874803 0.137542 Sr\n0.245540 0.373509 0.614919 Sr\n0.000610 0.251740 0.253558 Fe\n0.999390 0.748260 0.746442 Fe\n0.500000 0.000000 0.500000 Mo\n0.500000 0.500000 0.000000 W\n0.741149 0.859407 0.119251 O\n0.757614 0.385553 0.633261 O\n0.242386 0.614447 0.366739 O\n0.258851 0.140593 0.880749 O\n0.205174 0.096807 0.386159 O\n0.228052 0.612110 0.900146 O\n0.794826 0.903193 0.613841 O\n0.771948 0.387890 0.099854 O\n0.712055 0.642077 0.863949 O\n0.712294 0.139972 0.353484 O\n0.287706 0.860028 0.646516 O\n0.287945 0.357923 0.136051 O\n",
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"density": 5.972462060931326,
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{
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"created_at": "2022-09-04T14:44:28.414683Z",
"structure_string": "Yb2 V8 O16\n1.0\n5.580540 -1.086051 0.000000\n-0.043353 9.051610 0.000000\n0.000000 0.000000 9.663509\nYb V O\n2 8 16\ndirect\n0.444047 0.156970 0.865450 Yb\n0.944047 0.656970 0.634550 Yb\n0.188756 0.403464 0.733275 V\n0.273644 0.460379 0.076969 V\n0.269835 0.047766 0.563926 V\n0.234457 0.108178 0.207570 V\n0.688756 0.903464 0.766725 V\n0.773644 0.960379 0.423031 V\n0.769835 0.547766 0.936074 V\n0.734457 0.608178 0.292430 V\n0.080468 0.583766 0.044979 O\n0.281032 0.563062 0.641367 O\n0.382229 0.407158 0.898007 O\n0.235257 0.218144 0.672326 O\n0.182980 0.306587 0.190497 O\n0.108420 0.022503 0.381663 O\n0.306876 0.035056 0.053534 O\n0.385748 0.937767 0.709874 O\n0.580468 0.083766 0.455021 O\n0.781032 0.063062 0.858633 O\n0.882229 0.907158 0.601993 O\n0.735257 0.718144 0.827674 O\n0.682980 0.806587 0.309503 O\n0.608420 0.522503 0.118337 O\n0.806876 0.535056 0.446466 O\n0.885748 0.437767 0.790126 O\n",
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{
"id": "mp-1252036",
"created_at": "2022-09-04T14:41:14.249601Z",
"structure_string": "Sr4 Y2 Al2 V4 O14\n1.0\n-11.087957 2.926850 2.824324\n11.088198 -2.915853 2.813937\n11.087746 2.915053 -2.812997\nSr Y Al V O\n4 2 2 4 14\ndirect\n0.037533 0.854372 0.869189 Sr\n0.982513 0.168373 0.128463 Sr\n0.037513 0.668327 0.683151 Sr\n0.982471 0.354093 0.314039 Sr\n0.013494 0.510563 0.502530 Y\n0.013411 0.010948 0.002868 Y\n0.568593 0.740791 0.327813 Al\n0.413250 0.241036 0.672193 Al\n0.518589 0.445169 0.923360 V\n0.520782 0.598877 0.078951 V\n0.518500 0.095257 0.573433 V\n0.520607 0.941633 0.421895 V\n0.009182 0.935179 0.573982 O\n0.358039 0.434526 0.423488 O\n0.430335 0.163840 0.132018 O\n0.006267 0.287269 0.852014 O\n0.430437 0.798399 0.766528 O\n0.006219 0.654230 0.218992 O\n0.625563 0.744958 0.734705 O\n0.036224 0.901544 0.282415 O\n0.625589 0.390900 0.380591 O\n0.036204 0.253823 0.634609 O\n0.477664 0.856222 0.261934 O\n0.596655 0.217204 0.739983 O\n0.477751 0.715856 0.121428 O\n0.596613 0.356607 0.879428 O\n",
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