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{
"id": "mp-1361329",
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"structure_string": "Li8 Cr2 Fe6 O16\n1.0\n5.196032 0.000000 0.000000\n-1.725957 5.714323 0.000000\n-0.860204 -3.368771 10.178649\nLi Cr Fe O\n8 2 6 16\ndirect\n0.499146 0.749729 0.999838 Li\n0.500228 0.125876 0.749590 Li\n0.502941 0.376254 0.249804 Li\n0.500000 0.000000 0.500000 Li\n0.500854 0.250271 0.000162 Li\n0.497059 0.623746 0.750196 Li\n0.499772 0.874124 0.250410 Li\n0.500000 0.500000 0.500000 Li\n0.001186 0.686601 0.376206 Cr\n0.998814 0.313399 0.623794 Cr\n0.998989 0.938106 0.874089 Fe\n0.000000 0.562293 0.125754 Fe\n0.001106 0.186716 0.375621 Fe\n0.000000 0.437707 0.874246 Fe\n0.998894 0.813284 0.624379 Fe\n0.001011 0.061894 0.125911 Fe\n0.773453 0.349538 0.439654 O\n0.227238 0.527222 0.311777 O\n0.770658 0.598269 0.938398 O\n0.228852 0.777680 0.810149 O\n0.226315 0.153267 0.560844 O\n0.770410 0.975289 0.687391 O\n0.771148 0.222320 0.189851 O\n0.229342 0.401731 0.061602 O\n0.773685 0.846733 0.439156 O\n0.229590 0.024711 0.312609 O\n0.771363 0.098013 0.939534 O\n0.225981 0.277571 0.808572 O\n0.772762 0.472778 0.688223 O\n0.774019 0.722429 0.191428 O\n0.226547 0.650462 0.560346 O\n0.228637 0.901987 0.060466 O\n",
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"formula_full": "Li8 Cr2 Fe6 O16",
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"spacegroup": 2
},
{
"id": "mp-1218674",
"created_at": "2022-09-04T14:42:04.205453Z",
"structure_string": "Sr8 Pr4 Cu9 Hg3 O24\n1.0\n3.912508 7.822435 0.000000\n-3.912508 7.822435 0.000000\n0.000000 3.907771 12.330129\nSr Pr Cu Hg O\n8 4 9 3 24\ndirect\n0.579096 0.066506 0.221876 Sr\n0.066506 0.579096 0.221876 Sr\n0.822553 0.309928 0.221891 Sr\n0.309928 0.822553 0.221891 Sr\n0.420904 0.933494 0.778124 Sr\n0.933494 0.420904 0.778124 Sr\n0.690072 0.177447 0.778109 Sr\n0.177447 0.690072 0.778109 Sr\n0.500000 0.000000 0.500000 Pr\n0.000000 0.500000 0.500000 Pr\n0.749014 0.250986 0.500000 Pr\n0.250986 0.749014 0.500000 Pr\n0.408800 0.408800 0.365078 Cu\n0.908153 0.908153 0.367348 Cu\n0.658436 0.658436 0.363723 Cu\n0.159750 0.159750 0.363562 Cu\n0.341564 0.341564 0.636277 Cu\n0.840250 0.840250 0.636438 Cu\n0.591200 0.591200 0.634922 Cu\n0.091847 0.091847 0.632652 Cu\n0.000000 0.000000 0.000000 Cu\n0.248932 0.248932 0.999871 Hg\n0.500000 0.500000 0.000000 Hg\n0.751068 0.751068 0.000129 Hg\n0.282693 0.282693 0.370929 O\n0.782756 0.782756 0.369207 O\n0.531750 0.531750 0.370890 O\n0.032706 0.032706 0.369192 O\n0.658563 0.156694 0.369504 O\n0.156694 0.658563 0.369504 O\n0.906868 0.407820 0.370569 O\n0.407820 0.906868 0.370569 O\n0.217244 0.217244 0.630793 O\n0.717307 0.717307 0.629071 O\n0.468250 0.468250 0.629110 O\n0.967294 0.967294 0.630808 O\n0.592180 0.093132 0.629431 O\n0.093132 0.592180 0.629431 O\n0.843306 0.341437 0.630496 O\n0.341437 0.843306 0.630496 O\n0.458795 0.458795 0.164760 O\n0.962566 0.962566 0.149487 O\n0.708480 0.708480 0.164468 O\n0.209238 0.209238 0.164377 O\n0.291520 0.291520 0.835532 O\n0.790762 0.790762 0.835623 O\n0.541205 0.541205 0.835240 O\n0.037434 0.037434 0.850513 O\n",
"nsites": 48,
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"elements": [
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],
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"density": 6.209424217930659,
"density_atomic": 0.06359843366706544,
"volume": 754.7355686663221,
"volume_molar": 9.469007981431744,
"formula_full": "Sr8 Pr4 Cu9 Hg3 O24",
"formula_reduced": "Sr8Pr4Cu9(HgO8)3",
"formula_anonymous": "A3B4C8D9E24",
"energy": -292.90148961,
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"updated_at": "2021-11-28T01:35:44.029000Z",
"spacegroup": 12
},
{
"id": "mp-1112938",
"created_at": "2022-09-04T14:42:04.231045Z",
"structure_string": "Cs2 Sc1 Ag1 I6\n1.0\n0.000000 5.975392 5.975392\n5.975392 0.000000 5.975392\n5.975392 5.975392 0.000000\nCs Sc Ag I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Ag\n0.756333 0.243667 0.243667 I\n0.243667 0.243667 0.756333 I\n0.243667 0.756333 0.756333 I\n0.243667 0.756333 0.243667 I\n0.756333 0.243667 0.756333 I\n0.756333 0.756333 0.243667 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Sc",
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],
"chemical_system": "Ag-Cs-I-Sc",
"density": 4.592240908229201,
"density_atomic": 0.02343531527226728,
"volume": 426.7064421289749,
"volume_molar": 25.696862576994814,
"formula_full": "Cs2 Sc1 Ag1 I6",
"formula_reduced": "Cs2ScAgI6",
"formula_anonymous": "ABC2D6",
"energy": -34.0053075,
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"energy_above_hull": null,
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"energy_uncorrected": -31.7313075,
"band_gap": 2.0571,
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"updated_at": "2021-11-28T01:35:30.245000Z",
"spacegroup": 225
},
{
"id": "mp-1097150",
"created_at": "2022-09-04T14:42:10.929022Z",
"structure_string": "Al1 Cu1 Rh2\n1.0\n-4.677566 4.988544 7.155652\n4.677566 -4.988544 7.155652\n4.677566 4.988544 -7.155652\nAl Cu Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Cu\n0.000000 0.241125 0.241125 Rh\n0.000000 0.758875 0.758875 Rh\n",
"nsites": 4,
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"elements": [
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"Cu",
"Rh"
],
"chemical_system": "Al-Cu-Rh",
"density": 0.736774011332873,
"density_atomic": 0.005989037844421245,
"volume": 667.8869133755729,
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"formula_full": "Al1 Cu1 Rh2",
"formula_reduced": "AlCuRh2",
"formula_anonymous": "ABC2",
"energy": -12.93465253,
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"energy_uncorrected": -12.93465253,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:39.121000Z",
"spacegroup": 71
},
{
"id": "mp-770761",
"created_at": "2022-09-04T14:42:04.222809Z",
"structure_string": "Li8 Mn4 C4 S4 O28\n1.0\n-0.000028 6.531608 -0.000201\n0.769238 -0.000313 9.870251\n9.258490 -0.000062 0.440409\nLi Mn C S O\n8 4 4 4 28\ndirect\n0.514585 0.105764 0.169751 Li\n0.514639 0.605826 0.169631 Li\n0.985466 0.105696 0.169801 Li\n0.985493 0.605868 0.169696 Li\n0.485444 0.394158 0.830311 Li\n0.485472 0.894273 0.830241 Li\n0.014649 0.394218 0.830265 Li\n0.014522 0.894173 0.830227 Li\n0.749697 0.876665 0.362739 Mn\n0.249960 0.123422 0.637318 Mn\n0.749908 0.376852 0.362546 Mn\n0.249956 0.623143 0.637313 Mn\n0.750079 0.365358 0.074593 C\n0.749952 0.865351 0.074776 C\n0.249974 0.134616 0.925360 C\n0.250095 0.634649 0.925314 C\n0.250046 0.381104 0.403154 S\n0.249878 0.881107 0.403338 S\n0.749888 0.118959 0.596701 S\n0.750085 0.618839 0.596808 S\n0.250044 0.148450 0.061026 O\n0.250064 0.648576 0.060959 O\n0.750050 0.351431 0.938966 O\n0.749974 0.851414 0.939193 O\n0.750095 0.484907 0.120472 O\n0.749965 0.984887 0.120695 O\n0.249947 0.015126 0.879372 O\n0.250085 0.515092 0.879435 O\n0.750072 0.258698 0.175517 O\n0.749909 0.758666 0.175717 O\n0.249947 0.241338 0.824505 O\n0.250116 0.741295 0.824404 O\n0.749904 0.076537 0.448730 O\n0.750161 0.576710 0.448734 O\n0.250056 0.423311 0.551199 O\n0.249889 0.923434 0.551287 O\n0.250008 0.228681 0.419774 O\n0.250020 0.728676 0.419978 O\n0.750023 0.271400 0.579913 O\n0.750006 0.771277 0.580318 O\n0.066748 0.433928 0.318785 O\n0.066495 0.933766 0.318956 O\n0.433396 0.433891 0.318831 O\n0.433181 0.933916 0.318895 O\n0.566535 0.066346 0.681057 O\n0.566837 0.565913 0.681147 O\n0.933167 0.066222 0.681165 O\n0.933518 0.566069 0.681087 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"C",
"S",
"O"
],
"chemical_system": "C-Li-Mn-O-S",
"density": 2.511925553247499,
"density_atomic": 0.08071714353970012,
"volume": 594.6692102203983,
"volume_molar": 7.460795186635979,
"formula_full": "Li8 Mn4 C4 S4 O28",
"formula_reduced": "Li2MnCSO7",
"formula_anonymous": "ABCD2E7",
"energy": -345.60736931,
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"updated_at": "2021-11-28T01:35:40.729000Z",
"spacegroup": 11
},
{
"id": "mp-1247182",
"created_at": "2022-09-04T14:42:04.226010Z",
"structure_string": "Mg2 Ti2 Cr2 S8\n1.0\n6.233492 -0.001760 3.596266\n2.070600 5.999639 3.605843\n-0.061669 -0.031838 7.299267\nMg Ti Cr S\n2 2 2 8\ndirect\n0.874158 0.875668 0.875618 Mg\n0.125840 0.124359 0.124402 Mg\n0.500049 0.500018 0.499948 Ti\n0.000025 0.500036 0.499964 Ti\n0.499939 0.499977 0.000021 Cr\n0.499991 0.999987 0.499885 Cr\n0.734048 0.739131 0.739213 S\n0.263460 0.255519 0.717537 S\n0.263489 0.717492 0.255503 S\n0.712192 0.260905 0.260880 S\n0.736555 0.282460 0.744486 S\n0.287765 0.739126 0.739145 S\n0.265935 0.260809 0.260887 S\n0.736558 0.744508 0.282511 S\n",
"nsites": 14,
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"elements": [
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"Cr",
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],
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"density": 3.0504904422743775,
"density_atomic": 0.05094257725558915,
"volume": 274.8192328346323,
"volume_molar": 11.821429312038356,
"formula_full": "Mg2 Ti2 Cr2 S8",
"formula_reduced": "MgTiCrS4",
"formula_anonymous": "ABCD4",
"energy": -90.88793654,
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"updated_at": "2021-11-28T01:35:35.198000Z",
"spacegroup": 74
},
{
"id": "mp-754600",
"created_at": "2022-09-04T14:42:04.238039Z",
"structure_string": "Li2 Cr2 Fe2 O8\n1.0\n-2.950365 3.027791 4.185573\n2.950365 -3.027791 4.185573\n2.950365 3.027791 -4.185573\nLi Cr Fe O\n2 2 2 8\ndirect\n0.375993 0.125993 0.250000 Li\n0.624007 0.874007 0.750000 Li\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.791572 0.257328 0.534245 O\n0.230205 0.710539 0.980333 O\n0.230205 0.249872 0.519667 O\n0.223083 0.257328 0.965755 O\n0.776917 0.742672 0.034245 O\n0.769795 0.289461 0.019667 O\n0.769795 0.750128 0.480333 O\n0.208428 0.742672 0.465755 O\n",
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"volume": 149.5603776978459,
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"formula_full": "Li2 Cr2 Fe2 O8",
"formula_reduced": "LiCrFeO4",
"formula_anonymous": "ABCD4",
"energy": -107.39525619,
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"updated_at": "2021-11-28T01:35:35.784000Z",
"spacegroup": 74
},
{
"id": "mp-752456",
"created_at": "2022-09-04T14:42:04.251825Z",
"structure_string": "Fe4 O2 F6\n1.0\n3.105808 0.000000 0.000000\n0.000000 4.851217 0.000000\n0.000000 0.000000 9.688965\nFe O F\n4 2 6\ndirect\n0.500000 0.532006 0.362006 Fe\n0.500000 0.476702 0.870184 Fe\n0.000000 0.032006 0.637994 Fe\n0.000000 0.976702 0.129816 Fe\n0.000000 0.691538 0.284274 O\n0.500000 0.191538 0.715726 O\n0.000000 0.702148 0.767598 F\n0.500000 0.803549 0.528562 F\n0.500000 0.794058 0.020026 F\n0.500000 0.202148 0.232402 F\n0.000000 0.294058 0.979974 F\n0.000000 0.303549 0.471438 F\n",
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"density": 4.201526489130829,
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"volume": 145.9831373354076,
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"formula_full": "Fe4 O2 F6",
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{
"id": "mp-1272688",
"created_at": "2022-09-04T14:42:04.252427Z",
"structure_string": "Ni4 Pt12 O24\n1.0\n0.000027 -0.000005 6.420245\n3.607993 5.001434 3.210135\n-10.824372 5.001748 -0.000050\nNi Pt O\n4 12 24\ndirect\n0.499997 0.999985 0.000003 Ni\n0.249989 0.500004 0.499993 Ni\n0.750008 0.499991 0.499994 Ni\n0.999993 0.000015 0.000000 Ni\n0.875000 0.250000 0.750000 Pt\n0.625001 0.749999 0.249999 Pt\n0.375000 0.250001 0.750000 Pt\n0.124999 0.750002 0.250002 Pt\n0.499997 0.500000 0.000002 Pt\n0.250002 0.000000 0.499998 Pt\n0.000001 0.500001 0.000001 Pt\n0.749998 0.000001 0.500000 Pt\n0.374999 0.750002 0.750002 Pt\n0.125002 0.250000 0.249999 Pt\n0.875000 0.750001 0.750001 Pt\n0.625000 0.250000 0.250000 Pt\n0.890617 0.718792 0.572930 O\n0.640588 0.218787 0.072926 O\n0.390588 0.718791 0.572933 O\n0.140621 0.218789 0.072922 O\n0.359414 0.781211 0.927068 O\n0.109411 0.281211 0.427074 O\n0.859382 0.781209 0.927071 O\n0.609383 0.281210 0.427078 O\n0.917390 0.165219 0.581039 O\n0.667397 0.665204 0.081042 O\n0.417393 0.165210 0.581042 O\n0.167393 0.665214 0.081041 O\n0.832611 0.334781 0.918961 O\n0.582608 0.834786 0.418959 O\n0.332608 0.334790 0.918959 O\n0.082604 0.834797 0.418958 O\n0.022922 0.954155 0.792093 O\n0.772923 0.454152 0.292090 O\n0.522922 0.954157 0.792095 O\n0.272924 0.454152 0.292093 O\n0.727079 0.545845 0.707907 O\n0.477077 0.045848 0.207907 O\n0.227079 0.545844 0.707906 O\n0.977078 0.045848 0.207910 O\n",
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"elements": [
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"volume": 463.4364833804844,
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"formula_full": "Ni4 Pt12 O24",
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"energy": -254.05506839,
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{
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},
{
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"formula_full": "Ba2 U1 Cr1 O6",
"formula_reduced": "Ba2UCrO6",
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{
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"structure_string": "Ta4 Pb4 O14\n1.0\n1.992098 -13.808909 0.000000\n1.992098 13.808909 0.000000\n0.000000 0.000000 5.909931\nTa Pb O\n4 4 14\ndirect\n0.841128 0.158872 0.749962 Ta\n0.943460 0.056540 0.251390 Ta\n0.158872 0.841128 0.249962 Ta\n0.056540 0.943460 0.751390 Ta\n0.715152 0.284848 0.761414 Pb\n0.553452 0.446548 0.277222 Pb\n0.284848 0.715152 0.261414 Pb\n0.446548 0.553452 0.777222 Pb\n0.902139 0.097861 0.965834 O\n0.998625 0.001375 0.460172 O\n0.795177 0.204823 0.985226 O\n0.895962 0.104038 0.473034 O\n0.790303 0.209697 0.527348 O\n0.648730 0.351270 0.237146 O\n0.549855 0.450145 0.707591 O\n0.209697 0.790303 0.027348 O\n0.450145 0.549855 0.207591 O\n0.351270 0.648730 0.737146 O\n0.097861 0.902139 0.465834 O\n0.104038 0.895962 0.973034 O\n0.001375 0.998625 0.960172 O\n0.204823 0.795177 0.485226 O\n",
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]
}