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{
"id": "mp-35078",
"created_at": "2022-09-04T14:41:51.505712Z",
"structure_string": "Ba4 Mn4 O12\n1.0\n5.733111 0.000000 -0.000001\n2.866556 4.965019 -0.000002\n-0.000002 -0.000003 9.398368\nBa Mn O\n4 4 12\ndirect\n0.000000 0.999999 0.000006 Ba\n0.000000 0.000000 0.500004 Ba\n0.333334 0.333333 0.750003 Ba\n0.666666 0.666666 0.250004 Ba\n0.666665 0.666669 0.612365 Mn\n0.333338 0.333331 0.112364 Mn\n0.666666 0.666666 0.887617 Mn\n0.333335 0.333334 0.387606 Mn\n0.187871 0.624258 0.250001 O\n0.187871 0.187871 0.250002 O\n0.812130 0.375740 0.750000 O\n0.375739 0.812130 0.750000 O\n0.812130 0.812130 0.750000 O\n0.624258 0.187872 0.250002 O\n0.499997 0.499998 0.000005 O\n0.000003 0.499998 0.000005 O\n0.999998 0.500001 0.500004 O\n0.500000 0.999999 0.500004 O\n0.499999 0.000004 0.000005 O\n0.500000 0.500002 0.500004 O\n",
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"formula_full": "Ba4 Mn4 O12",
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"spacegroup": 194
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{
"id": "mp-31630",
"created_at": "2022-09-04T14:41:51.555495Z",
"structure_string": "Ba8 Ta4 Cr4 O24\n1.0\n5.819487 0.000000 0.000000\n-2.909743 5.039823 0.000000\n0.000000 0.000000 19.146437\nBa Ta Cr O\n8 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.250000 Ba\n0.333333 0.666666 0.750000 Ba\n0.000000 0.000000 0.500000 Ba\n0.333333 0.666666 0.142058 Ba\n0.666667 0.333333 0.857942 Ba\n0.666667 0.333333 0.642058 Ba\n0.333333 0.666666 0.357942 Ba\n0.333333 0.666666 0.563419 Ta\n0.666667 0.333333 0.063419 Ta\n0.666667 0.333333 0.436581 Ta\n0.333333 0.666666 0.936581 Ta\n0.000000 0.000000 0.818612 Cr\n0.000000 0.000000 0.181388 Cr\n0.000000 0.000000 0.681388 Cr\n0.000000 0.000000 0.318612 Cr\n0.170660 0.829340 0.879929 O\n0.170660 0.341319 0.879929 O\n0.658681 0.829340 0.879929 O\n0.341320 0.170661 0.379929 O\n0.829341 0.658682 0.120071 O\n0.829341 0.170661 0.379929 O\n0.829341 0.658682 0.379929 O\n0.170660 0.829340 0.620070 O\n0.658681 0.829340 0.620070 O\n0.341320 0.170661 0.120071 O\n0.829341 0.170661 0.120071 O\n0.170660 0.341319 0.620070 O\n0.849718 0.699436 0.750000 O\n0.150282 0.849718 0.250000 O\n0.699437 0.849718 0.250000 O\n0.300564 0.150282 0.750000 O\n0.500000 0.000000 0.000000 O\n0.499999 0.500000 0.500000 O\n0.000001 0.500000 0.500000 O\n0.000001 0.500000 0.000000 O\n0.849719 0.150282 0.750000 O\n0.500000 0.000000 0.500000 O\n0.150281 0.300563 0.250000 O\n0.499999 0.500000 0.000000 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Cr",
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],
"chemical_system": "Ba-Cr-O-Ta",
"density": 7.139475747345083,
"density_atomic": 0.07123149144956653,
"volume": 561.5493819657122,
"volume_molar": 8.454323554721311,
"formula_full": "Ba8 Ta4 Cr4 O24",
"formula_reduced": "Ba2TaCrO6",
"formula_anonymous": "ABC2D6",
"energy": -346.89917235,
"energy_per_atom": -8.67247930875,
"energy_above_hull": null,
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"energy_uncorrected": -322.41517235,
"band_gap": 0.5778000000000008,
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"updated_at": "2021-11-28T01:35:29.669000Z",
"spacegroup": 194
},
{
"id": "mp-1184392",
"created_at": "2022-09-04T14:41:51.888404Z",
"structure_string": "Eu2 Ag6\n1.0\n3.377183 -5.849452 0.000000\n3.377183 5.849452 0.000000\n0.000000 0.000000 4.827992\nEu Ag\n2 6\ndirect\n0.333333 0.666667 0.750000 Eu\n0.666667 0.333333 0.250000 Eu\n0.143919 0.287838 0.250000 Ag\n0.712162 0.856081 0.250000 Ag\n0.143919 0.856081 0.250000 Ag\n0.856081 0.712162 0.750000 Ag\n0.287838 0.143919 0.750000 Ag\n0.856081 0.143919 0.750000 Ag\n",
"nsites": 8,
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"elements": [
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],
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"density": 8.279916397431869,
"density_atomic": 0.0419395410408495,
"volume": 190.75077603276407,
"volume_molar": 14.359100291856745,
"formula_full": "Eu2 Ag6",
"formula_reduced": "EuAg3",
"formula_anonymous": "AB3",
"energy": -38.93144495,
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"updated_at": "2021-11-28T01:35:25.681000Z",
"spacegroup": 194
},
{
"id": "mp-21330",
"created_at": "2022-09-04T14:41:51.908035Z",
"structure_string": "Eu2 Ag2 As2\n1.0\n2.280107 -3.949260 0.000000\n2.280107 3.949260 0.000000\n0.000000 0.000000 8.175491\nEu Ag As\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n0.333333 0.666667 0.750000 Ag\n0.666667 0.333333 0.250000 Ag\n0.666667 0.333333 0.750000 As\n0.333333 0.666667 0.250000 As\n",
"nsites": 6,
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"elements": [
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],
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"density": 7.550745177581948,
"density_atomic": 0.04075082970051756,
"volume": 147.23626596304115,
"volume_molar": 14.777958643437179,
"formula_full": "Eu2 Ag2 As2",
"formula_reduced": "EuAgAs",
"formula_anonymous": "ABC",
"energy": -40.22471825,
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"updated_at": "2021-11-28T01:35:27.796000Z",
"spacegroup": 194
},
{
"id": "mp-21170",
"created_at": "2022-09-04T14:41:52.311121Z",
"structure_string": "K4 Pb8\n1.0\n3.376728 -5.848665 0.000000\n3.376728 5.848665 0.000000\n0.000000 0.000000 11.136880\nK Pb\n4 8\ndirect\n0.333333 0.666667 0.063462 K\n0.666667 0.333333 0.563462 K\n0.666667 0.333333 0.936538 K\n0.333333 0.666667 0.436538 K\n0.000000 0.000000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.834455 0.668910 0.250000 Pb\n0.165545 0.834455 0.750000 Pb\n0.668910 0.834455 0.750000 Pb\n0.331090 0.165545 0.250000 Pb\n0.834455 0.165545 0.250000 Pb\n0.165545 0.331090 0.750000 Pb\n",
"nsites": 12,
"nelements": 2,
"elements": [
"K",
"Pb"
],
"chemical_system": "K-Pb",
"density": 6.847600118512775,
"density_atomic": 0.027279404440630085,
"volume": 439.8923013922965,
"volume_molar": 22.07577798520628,
"formula_full": "K4 Pb8",
"formula_reduced": "KPb2",
"formula_anonymous": "AB2",
"energy": -36.23293307,
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"spacegroup": 194
},
{
"id": "mp-605027",
"created_at": "2022-09-04T14:41:52.180585Z",
"structure_string": "Mg20 Pd8\n1.0\n4.519663 -7.828285 0.000000\n4.519663 7.828285 0.000000\n0.000000 0.000000 7.827562\nMg Pd\n20 8\ndirect\n0.801469 0.602939 0.449019 Mg\n0.488192 0.511808 0.250000 Mg\n0.511808 0.023616 0.750000 Mg\n0.976384 0.488192 0.750000 Mg\n0.397061 0.198531 0.050981 Mg\n0.602939 0.801469 0.550981 Mg\n0.198531 0.397061 0.949019 Mg\n0.801469 0.198531 0.050981 Mg\n0.198531 0.801469 0.550981 Mg\n0.801469 0.602939 0.050981 Mg\n0.198531 0.397061 0.550981 Mg\n0.602939 0.801469 0.949019 Mg\n0.023616 0.511808 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n0.397061 0.198531 0.449019 Mg\n0.198531 0.801469 0.949019 Mg\n0.801469 0.198531 0.449019 Mg\n0.488192 0.976384 0.250000 Mg\n0.000000 0.000000 0.500000 Mg\n0.511808 0.488192 0.750000 Mg\n0.876522 0.123478 0.750000 Pd\n0.123478 0.246956 0.250000 Pd\n0.123478 0.876522 0.250000 Pd\n0.753044 0.876522 0.250000 Pd\n0.246956 0.123478 0.750000 Pd\n0.876522 0.753044 0.750000 Pd\n0.666667 0.333333 0.750000 Pd\n0.333333 0.666667 0.250000 Pd\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.009596828044829,
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"formula_full": "Mg20 Pd8",
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"energy": -82.55498386,
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"spacegroup": 194
},
{
"id": "mp-984358",
"created_at": "2022-09-04T14:41:53.079354Z",
"structure_string": "Au6 O2\n1.0\n3.729116 -6.459019 0.000000\n3.729116 6.459019 0.000000\n0.000000 0.000000 2.935128\nAu O\n6 2\ndirect\n0.813333 0.186667 0.750000 Au\n0.373333 0.186667 0.750000 Au\n0.813333 0.626667 0.750000 Au\n0.186667 0.813333 0.250000 Au\n0.626667 0.813333 0.250000 Au\n0.186667 0.373333 0.250000 Au\n0.666667 0.333333 0.250000 O\n0.333333 0.666667 0.750000 O\n",
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],
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"density": 14.254963033870544,
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"volume": 141.39351666694836,
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"formula_full": "Au6 O2",
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"spacegroup": 194
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{
"id": "mp-581958",
"created_at": "2022-09-04T14:41:52.563554Z",
"structure_string": "Nd26 Cd116\n1.0\n15.977513 0.000000 0.000000\n-7.988757 13.836933 0.000000\n0.000000 0.000000 15.661938\nNd Cd\n26 116\ndirect\n0.410937 0.205468 0.552385 Nd\n0.871736 0.743473 0.250000 Nd\n0.205468 0.410937 0.052385 Nd\n0.086344 0.543172 0.750000 Nd\n0.794532 0.589063 0.947615 Nd\n0.794532 0.205468 0.552385 Nd\n0.913656 0.456828 0.250000 Nd\n0.794532 0.205468 0.947615 Nd\n0.794532 0.589063 0.552385 Nd\n0.456828 0.913656 0.750000 Nd\n0.128264 0.871736 0.750000 Nd\n0.871736 0.128264 0.250000 Nd\n0.589063 0.794532 0.052385 Nd\n0.589063 0.794532 0.447615 Nd\n0.205468 0.794532 0.447615 Nd\n0.000000 0.000000 0.000000 Nd\n0.456828 0.543172 0.750000 Nd\n0.543172 0.086344 0.250000 Nd\n0.128264 0.256527 0.750000 Nd\n0.743473 0.871736 0.750000 Nd\n0.205468 0.410937 0.447615 Nd\n0.410937 0.205468 0.947615 Nd\n0.000000 0.000000 0.500000 Nd\n0.256527 0.128264 0.250000 Nd\n0.205468 0.794532 0.052385 Nd\n0.543172 0.456828 0.250000 Nd\n0.907463 0.092537 0.655696 Cd\n0.000000 0.198992 0.000000 Cd\n0.634960 0.963931 0.602524 Cd\n0.365040 0.328971 0.397476 Cd\n0.671029 0.634960 0.102524 Cd\n0.600311 0.399689 0.051928 Cd\n0.634960 0.671029 0.897476 Cd\n0.963931 0.634960 0.102524 Cd\n0.200621 0.600311 0.948072 Cd\n0.092537 0.907463 0.344304 Cd\n0.561261 0.122523 0.645430 Cd\n0.814925 0.907463 0.344304 Cd\n0.732659 0.267341 0.750000 Cd\n0.438739 0.877477 0.354570 Cd\n0.328971 0.365040 0.897476 Cd\n0.036069 0.671029 0.897476 Cd\n0.530256 0.765128 0.841578 Cd\n0.801008 0.801008 0.000000 Cd\n0.365040 0.036069 0.397476 Cd\n0.000000 0.198992 0.500000 Cd\n0.918208 0.641660 0.750000 Cd\n0.198992 0.198992 0.500000 Cd\n0.671029 0.036069 0.102524 Cd\n0.600311 0.399689 0.448072 Cd\n0.765128 0.530256 0.341578 Cd\n0.765128 0.530256 0.158422 Cd\n0.963931 0.328971 0.102524 Cd\n0.666667 0.333333 0.595390 Cd\n0.276548 0.918208 0.250000 Cd\n0.469744 0.234872 0.341578 Cd\n0.036069 0.365040 0.602524 Cd\n0.333333 0.666667 0.750000 Cd\n0.723452 0.081792 0.750000 Cd\n0.036069 0.365040 0.897476 Cd\n0.801008 0.000000 0.500000 Cd\n0.600311 0.200621 0.448072 Cd\n0.671029 0.036069 0.397476 Cd\n0.358340 0.081792 0.750000 Cd\n0.918208 0.276548 0.750000 Cd\n0.000000 0.801008 0.000000 Cd\n0.438739 0.561261 0.145430 Cd\n0.122523 0.561261 0.354570 Cd\n0.500000 0.000000 0.500000 Cd\n0.907463 0.814925 0.844304 Cd\n0.092537 0.185075 0.155696 Cd\n0.036069 0.671029 0.602524 Cd\n0.328971 0.365040 0.602524 Cd\n0.561261 0.122523 0.854570 Cd\n0.200621 0.600311 0.551928 Cd\n0.634960 0.671029 0.602524 Cd\n0.438739 0.561261 0.354570 Cd\n0.000000 0.000000 0.250000 Cd\n0.600311 0.200621 0.051928 Cd\n0.799379 0.399689 0.448072 Cd\n0.732659 0.465317 0.750000 Cd\n0.399689 0.799379 0.948072 Cd\n0.666667 0.333333 0.904610 Cd\n0.234872 0.469744 0.841578 Cd\n0.765128 0.234872 0.158422 Cd\n0.276548 0.358340 0.250000 Cd\n0.399689 0.600311 0.551928 Cd\n0.365040 0.036069 0.102524 Cd\n0.765128 0.234872 0.341578 Cd\n0.814925 0.907463 0.155696 Cd\n0.328971 0.963931 0.897476 Cd\n0.877477 0.438739 0.854570 Cd\n0.907463 0.814925 0.655696 Cd\n0.122523 0.561261 0.145430 Cd\n0.963931 0.328971 0.397476 Cd\n0.641660 0.723452 0.250000 Cd\n0.561261 0.438739 0.854570 Cd\n0.469744 0.234872 0.158422 Cd\n0.801008 0.801008 0.500000 Cd\n0.000000 0.000000 0.750000 Cd\n0.185075 0.092537 0.655696 Cd\n0.198992 0.198992 0.000000 Cd\n0.198992 0.000000 0.500000 Cd\n0.081792 0.358340 0.250000 Cd\n0.671029 0.634960 0.397476 Cd\n0.530256 0.765128 0.658422 Cd\n0.799379 0.399689 0.051928 Cd\n0.365040 0.328971 0.102524 Cd\n0.234872 0.765128 0.841578 Cd\n0.666667 0.333333 0.250000 Cd\n0.438739 0.877477 0.145430 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.234872 0.765128 0.658422 Cd\n0.333333 0.666667 0.404610 Cd\n0.198992 0.000000 0.000000 Cd\n0.081792 0.723452 0.250000 Cd\n0.000000 0.801008 0.500000 Cd\n0.634960 0.963931 0.897476 Cd\n0.500000 0.500000 0.500000 Cd\n0.185075 0.092537 0.844304 Cd\n0.534683 0.267341 0.750000 Cd\n0.092537 0.907463 0.155696 Cd\n0.907463 0.092537 0.844304 Cd\n0.561261 0.438739 0.645430 Cd\n0.358340 0.276548 0.750000 Cd\n0.267341 0.732659 0.250000 Cd\n0.963931 0.634960 0.397476 Cd\n0.333333 0.666667 0.095390 Cd\n0.267341 0.534683 0.250000 Cd\n0.801008 0.000000 0.000000 Cd\n0.641660 0.918208 0.250000 Cd\n0.500000 0.000000 0.000000 Cd\n0.877477 0.438739 0.645430 Cd\n0.328971 0.963931 0.602524 Cd\n0.000000 0.500000 0.000000 Cd\n0.092537 0.185075 0.344304 Cd\n0.399689 0.600311 0.948072 Cd\n0.234872 0.469744 0.658422 Cd\n0.723452 0.641660 0.750000 Cd\n0.399689 0.799379 0.551928 Cd\n0.465317 0.732659 0.250000 Cd\n",
"nsites": 142,
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"elements": [
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],
"chemical_system": "Cd-Nd",
"density": 8.052012637600848,
"density_atomic": 0.04101038310543387,
"volume": 3462.5377586678783,
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"formula_full": "Nd26 Cd116",
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"energy": -266.3671589,
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"updated_at": "2021-11-28T01:35:32.197000Z",
"spacegroup": 194
},
{
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