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{
"id": "mp-1036194",
"created_at": "2022-09-04T14:44:58.979360Z",
"structure_string": "Mg14 Mn1 Fe1 O16\n1.0\n8.569423 0.000000 0.000000\n0.000000 8.569423 0.000000\n0.000000 0.000000 4.281490\nMg Mn Fe O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.252132 0.000000 0.500000 Mg\n0.747868 0.000000 0.500000 Mg\n0.250209 0.500000 0.500000 Mg\n0.749791 0.500000 0.500000 Mg\n0.000000 0.252132 0.500000 Mg\n0.500000 0.250209 0.500000 Mg\n0.000000 0.747868 0.500000 Mg\n0.500000 0.749791 0.500000 Mg\n0.250420 0.250420 0.000000 Mg\n0.749580 0.250420 0.000000 Mg\n0.250420 0.749580 0.000000 Mg\n0.749580 0.749580 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Fe\n0.000000 0.256687 0.000000 O\n0.500000 0.246745 0.000000 O\n0.000000 0.743313 0.000000 O\n0.500000 0.753255 0.000000 O\n0.249967 0.249967 0.500000 O\n0.750033 0.249967 0.500000 O\n0.249967 0.750033 0.500000 O\n0.750033 0.750033 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.256687 0.000000 0.000000 O\n0.743313 0.000000 0.000000 O\n0.246745 0.500000 0.000000 O\n0.753255 0.500000 0.000000 O\n",
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],
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"volume": 314.41126333226003,
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"formula_full": "Mg14 Mn1 Fe1 O16",
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"spacegroup": 123
},
{
"id": "mp-1097430",
"created_at": "2022-09-04T14:44:58.982700Z",
"structure_string": "Mn1 Ru2 W1\n1.0\n-4.750698 5.211738 7.369727\n4.750698 -5.211738 7.369727\n4.750698 5.211738 -7.369727\nMn Ru W\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.274384 0.274384 Ru\n0.000000 0.725616 0.725616 Ru\n0.000000 0.500000 0.500000 W\n",
"nsites": 4,
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"elements": [
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"Ru",
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],
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"density_atomic": 0.005480353858104052,
"volume": 729.8798770238195,
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"formula_full": "Mn1 Ru2 W1",
"formula_reduced": "MnRu2W",
"formula_anonymous": "ABC2",
"energy": -25.84980194,
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"updated_at": "2021-11-28T01:36:49.506000Z",
"spacegroup": 71
},
{
"id": "mp-755612",
"created_at": "2022-09-04T14:44:58.985550Z",
"structure_string": "Dy4 Ga4 O12\n1.0\n5.307153 0.000000 0.000000\n0.000000 5.597165 0.000000\n0.000000 0.000000 7.638740\nDy Ga O\n4 4 12\ndirect\n0.481589 0.067681 0.250000 Dy\n0.018411 0.567681 0.250000 Dy\n0.518411 0.932319 0.750000 Dy\n0.981589 0.432319 0.750000 Dy\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.390388 0.537442 0.750000 O\n0.109612 0.037442 0.750000 O\n0.609612 0.462558 0.250000 O\n0.890388 0.962558 0.250000 O\n0.805725 0.695481 0.556116 O\n0.694275 0.195481 0.943884 O\n0.194275 0.304519 0.056116 O\n0.305725 0.804519 0.443884 O\n0.194275 0.304519 0.443884 O\n0.305725 0.804519 0.056116 O\n0.805725 0.695481 0.943884 O\n0.694275 0.195481 0.556116 O\n",
"nsites": 20,
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"elements": [
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"Ga",
"O"
],
"chemical_system": "Dy-Ga-O",
"density": 8.202734054916514,
"density_atomic": 0.0881411169330224,
"volume": 226.90885588842502,
"volume_molar": 6.832385349253252,
"formula_full": "Dy4 Ga4 O12",
"formula_reduced": "DyGaO3",
"formula_anonymous": "ABC3",
"energy": -152.59383553,
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"updated_at": "2021-11-28T01:36:48.088000Z",
"spacegroup": 62
},
{
"id": "mp-11697",
"created_at": "2022-09-04T14:44:58.987290Z",
"structure_string": "Ta2 Sb4\n1.0\n1.846218 5.174580 0.000000\n-1.846218 5.174580 0.000000\n0.000000 4.245709 7.236712\nTa Sb\n2 4\ndirect\n0.150727 0.150727 0.311397 Ta\n0.849273 0.849273 0.688603 Ta\n0.851589 0.851589 0.034779 Sb\n0.148411 0.148411 0.965221 Sb\n0.594761 0.594761 0.612468 Sb\n0.405239 0.405239 0.387532 Sb\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Sb-Ta",
"density": 10.195171926099409,
"density_atomic": 0.04339322007068357,
"volume": 138.2704484762032,
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"formula_full": "Ta2 Sb4",
"formula_reduced": "TaSb2",
"formula_anonymous": "AB2",
"energy": -41.86178846,
"energy_per_atom": -6.976964743333333,
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"updated_at": "2021-11-28T01:36:54.122000Z",
"spacegroup": 12
},
{
"id": "mp-1223361",
"created_at": "2022-09-04T14:44:58.992011Z",
"structure_string": "La6 Si2 Ni1 S14\n1.0\n5.157680 -8.933364 0.000000\n5.157680 8.933364 0.000000\n0.000000 0.000000 5.784709\nLa Si Ni S\n6 2 1 14\ndirect\n0.312180 0.099844 0.747305 La\n0.787664 0.687820 0.747305 La\n0.900156 0.212336 0.747305 La\n0.020582 0.564706 0.249845 La\n0.544125 0.979418 0.249845 La\n0.435294 0.455875 0.249845 La\n0.000000 0.000000 0.165626 Si\n0.333333 0.666667 0.662010 Si\n0.666667 0.333333 0.512426 Ni\n0.000000 0.000000 0.528366 S\n0.333333 0.666667 0.027121 S\n0.430113 0.178620 0.277559 S\n0.748507 0.569887 0.277559 S\n0.821380 0.251493 0.277559 S\n0.902749 0.490397 0.740672 S\n0.587648 0.097251 0.740672 S\n0.509603 0.412352 0.740672 S\n0.143745 0.218522 0.024886 S\n0.074777 0.856255 0.024886 S\n0.781478 0.925223 0.024886 S\n0.192102 0.448207 0.522737 S\n0.256104 0.807898 0.522737 S\n0.551793 0.743896 0.522737 S\n",
"nsites": 23,
"nelements": 4,
"elements": [
"La",
"Si",
"Ni",
"S"
],
"chemical_system": "La-Ni-S-Si",
"density": 4.352401813964648,
"density_atomic": 0.043146631941047627,
"volume": 533.0659420050562,
"volume_molar": 13.957383204854107,
"formula_full": "La6 Si2 Ni1 S14",
"formula_reduced": "La6Si2NiS14",
"formula_anonymous": "AB2C6D14",
"energy": -149.53631241,
"energy_per_atom": -6.501578800434783,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:44.526000Z",
"spacegroup": 143
},
{
"id": "mp-1209099",
"created_at": "2022-09-04T14:44:58.995295Z",
"structure_string": "Rb2 Tb2 Mo4 O16\n1.0\n5.269836 5.413981 0.000000\n-5.269836 5.413981 0.000000\n0.000000 5.112766 5.870961\nRb Tb Mo O\n2 2 4 16\ndirect\n0.199025 0.800975 0.750000 Rb\n0.800975 0.199025 0.250000 Rb\n0.770681 0.229319 0.750000 Tb\n0.229319 0.770681 0.250000 Tb\n0.695149 0.696070 0.762872 Mo\n0.304851 0.303930 0.237128 Mo\n0.303930 0.304851 0.737128 Mo\n0.696070 0.695149 0.262872 Mo\n0.615153 0.765063 0.561654 O\n0.384847 0.234937 0.438346 O\n0.234937 0.384847 0.938346 O\n0.765063 0.615153 0.061654 O\n0.383356 0.068496 0.874663 O\n0.616644 0.931504 0.125337 O\n0.931504 0.616644 0.625337 O\n0.068496 0.383356 0.374663 O\n0.584538 0.367587 0.970460 O\n0.415462 0.632413 0.029540 O\n0.632413 0.415462 0.529540 O\n0.367587 0.584538 0.470460 O\n0.792738 0.951811 0.692072 O\n0.207262 0.048189 0.307928 O\n0.048189 0.207262 0.807928 O\n0.951811 0.792738 0.192072 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Rb",
"Tb",
"Mo",
"O"
],
"chemical_system": "Mo-O-Rb-Tb",
"density": 5.593862229715579,
"density_atomic": 0.07164043650728139,
"volume": 335.0063339935218,
"volume_molar": 8.406063745002339,
"formula_full": "Rb2 Tb2 Mo4 O16",
"formula_reduced": "RbTb(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -194.37357080000004,
"energy_per_atom": -8.098898783333334,
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"energy_uncorrected": -170.5735708,
"band_gap": 3.183,
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"updated_at": "2021-11-28T01:36:49.106000Z",
"spacegroup": 15
},
{
"id": "mp-22217",
"created_at": "2022-09-04T14:44:59.015679Z",
"structure_string": "Ce1 Pd5\n1.0\n2.666665 -4.618800 0.000000\n2.666665 4.618800 0.000000\n0.000000 0.000000 4.526200\nCe Pd\n1 5\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.500000 Pd\n0.333333 0.666667 0.000000 Pd\n0.666667 0.333333 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ce",
"Pd"
],
"chemical_system": "Ce-Pd",
"density": 10.011440919641863,
"density_atomic": 0.053813333615393436,
"volume": 111.49653063462482,
"volume_molar": 11.190796695556045,
"formula_full": "Ce1 Pd5",
"formula_reduced": "CePd5",
"formula_anonymous": "AB5",
"energy": -34.90964019,
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"updated_at": "2021-11-28T01:36:48.429000Z",
"spacegroup": 191
},
{
"id": "mp-1097626",
"created_at": "2022-09-04T14:44:59.028696Z",
"structure_string": "Y2 Mg1 Zn1\n1.0\n-6.102177 6.350623 8.965326\n6.102177 -6.350623 8.965326\n6.102177 6.350623 -8.965326\nY Mg Zn\n2 1 1\ndirect\n0.000000 0.264324 0.264324 Y\n0.000000 0.735676 0.735676 Y\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Zn\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.31965933857929446,
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"volume": 1389.7196876646685,
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"formula_full": "Y2 Mg1 Zn1",
"formula_reduced": "Y2MgZn",
"formula_anonymous": "ABC2",
"energy": -6.80531463,
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"updated_at": "2021-11-28T01:36:46.909000Z",
"spacegroup": 71
},
{
"id": "mp-1385813",
"created_at": "2022-09-04T14:44:59.061908Z",
"structure_string": "Mn2 P2 H2 O10\n1.0\n5.097428 0.000000 0.000000\n-0.698426 5.143288 0.000000\n-2.010696 -2.699779 6.355364\nMn P H O\n2 2 2 10\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.323539 0.649000 0.231355 P\n0.676461 0.351000 0.768645 P\n0.649760 0.965692 0.337167 H\n0.350240 0.034308 0.662833 H\n0.138637 0.951960 0.727474 O\n0.279981 0.805070 0.391066 O\n0.702323 0.661686 0.657042 O\n0.634392 0.771576 0.065620 O\n0.107090 0.673263 0.125018 O\n0.892910 0.326737 0.874982 O\n0.365608 0.228424 0.934380 O\n0.297677 0.338314 0.342958 O\n0.720019 0.194930 0.608934 O\n0.861363 0.048040 0.272526 O\n",
"nsites": 16,
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"H",
"O"
],
"chemical_system": "H-Mn-O-P",
"density": 3.3269527437832935,
"density_atomic": 0.09602572823614879,
"volume": 166.62201155769853,
"volume_molar": 6.271382545717547,
"formula_full": "Mn2 P2 H2 O10",
"formula_reduced": "MnPHO5",
"formula_anonymous": "ABCD5",
"energy": -74.44102072,
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"updated_at": "2021-11-28T01:36:50.220000Z",
"spacegroup": 2
},
{
"id": "mp-1200727",
"created_at": "2022-09-04T14:44:59.065510Z",
"structure_string": "H38 Pb2 C30 S4 N6 O10\n1.0\n7.359367 0.000000 0.000000\n-1.368148 11.985209 0.000000\n-2.177286 -1.596974 12.419725\nH Pb C S N O\n38 2 30 4 6 10\ndirect\n0.848720 0.019216 0.900336 H\n0.151280 0.980784 0.099664 H\n0.734798 0.033849 0.012756 H\n0.265202 0.966151 0.987244 H\n0.601966 0.983031 0.881929 H\n0.398034 0.016969 0.118071 H\n0.662926 0.317599 0.983120 H\n0.337074 0.682401 0.016880 H\n0.619125 0.203892 0.059307 H\n0.380875 0.796108 0.940693 H\n0.852543 0.255145 0.050944 H\n0.147457 0.744855 0.949056 H\n0.934066 0.500018 0.127032 H\n0.065934 0.499982 0.872968 H\n0.687223 0.499890 0.104923 H\n0.312777 0.500110 0.895077 H\n0.830046 0.602834 0.053172 H\n0.169954 0.397166 0.946828 H\n0.703904 0.532968 0.320478 H\n0.296096 0.467032 0.679522 H\n0.936856 0.507499 0.317165 H\n0.063144 0.492501 0.682835 H\n0.895053 0.633968 0.390575 H\n0.104947 0.366032 0.609425 H\n0.047791 0.186538 0.223782 H\n0.952209 0.813462 0.776218 H\n0.320723 0.215631 0.182318 H\n0.679277 0.784369 0.817682 H\n0.406362 0.361898 0.196600 H\n0.593638 0.638102 0.803400 H\n0.507986 0.275175 0.289743 H\n0.492014 0.724825 0.710257 H\n0.189588 0.415072 0.441408 H\n0.810412 0.584928 0.558592 H\n0.424009 0.384106 0.452826 H\n0.575991 0.615894 0.547174 H\n0.343486 0.483968 0.366732 H\n0.656514 0.516032 0.633268 H\n0.755112 0.087427 0.443235 Pb\n0.244888 0.912573 0.556765 Pb\n0.676146 0.139388 0.707304 C\n0.323854 0.860612 0.292696 C\n0.681224 0.191790 0.814268 C\n0.318776 0.808210 0.185732 C\n0.827626 0.830345 0.299501 C\n0.172374 0.169655 0.700499 C\n0.830194 0.736678 0.220869 C\n0.169806 0.263322 0.779131 C\n0.676294 0.246872 0.664303 C\n0.323706 0.753128 0.335697 C\n0.669877 0.304553 0.775480 C\n0.330123 0.695447 0.224520 C\n0.798715 0.905767 0.217223 C\n0.201285 0.094233 0.782777 C\n0.810179 0.809641 0.132102 C\n0.189821 0.190359 0.867898 C\n0.721753 0.041599 0.926790 C\n0.278247 0.958401 0.073210 C\n0.708103 0.238809 0.006548 C\n0.291897 0.761191 0.993452 C\n0.822598 0.553659 0.120343 C\n0.177402 0.446341 0.879657 C\n0.845038 0.573006 0.318418 C\n0.154962 0.426994 0.681582 C\n0.071715 0.254602 0.292287 C\n0.928285 0.745398 0.707713 C\n0.376677 0.290202 0.240748 C\n0.623323 0.709798 0.759252 C\n0.303712 0.404777 0.397750 C\n0.696288 0.595223 0.602250 C\n0.674602 0.008956 0.641758 S\n0.325398 0.991044 0.358242 S\n0.839269 0.856503 0.434615 S\n0.160731 0.143497 0.565385 S\n0.695473 0.157880 0.910555 N\n0.304527 0.842120 0.089445 N\n0.842901 0.628279 0.221293 N\n0.157099 0.371721 0.778707 N\n0.242920 0.313980 0.309344 N\n0.757080 0.686020 0.690656 N\n0.684855 0.274262 0.573299 O\n0.315145 0.725738 0.426701 O\n0.656669 0.399513 0.817078 O\n0.343331 0.600487 0.182922 O\n0.771686 0.005773 0.220176 O\n0.228314 0.994227 0.779824 O\n0.808481 0.795885 0.034753 O\n0.191519 0.204115 0.965247 O\n0.948562 0.271758 0.346457 O\n0.051438 0.728242 0.653543 O\n",
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