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{
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"results": [
{
"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,
"nelements": 2,
"elements": [
"Nd",
"Cd"
],
"chemical_system": "Cd-Nd",
"density": 8.052012637600848,
"density_atomic": 0.04101038310543387,
"volume": 3462.5377586678783,
"volume_molar": 14.684429415149912,
"formula_full": "Nd26 Cd116",
"formula_reduced": "Nd13Cd58",
"formula_anonymous": "A13B58",
"energy": -266.3671589,
"energy_per_atom": -1.8758250626760562,
"energy_above_hull": null,
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"energy_uncorrected": -266.3671589,
"band_gap": 0.0,
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"total_magnetization": 6.06e-05,
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"updated_at": "2021-11-28T01:35:32.197000Z",
"spacegroup": 194
},
{
"id": "mp-767710",
"created_at": "2022-09-04T14:41:52.575846Z",
"structure_string": "Li8 V4 P8 O28\n1.0\n6.472408 3.652641 0.000000\n-6.472408 3.652641 0.000000\n0.000000 0.573337 11.669465\nLi V P O\n8 4 8 28\ndirect\n0.734380 0.299459 0.493467 Li\n0.299459 0.734380 0.993467 Li\n0.723736 0.276264 0.250000 Li\n0.288004 0.711996 0.250000 Li\n0.711996 0.288004 0.750000 Li\n0.276264 0.723736 0.750000 Li\n0.700541 0.265620 0.006533 Li\n0.265620 0.700541 0.506533 Li\n0.673224 0.665162 0.389341 V\n0.665162 0.673224 0.889341 V\n0.334838 0.326776 0.110659 V\n0.326776 0.334838 0.610659 V\n0.718631 0.926761 0.129627 P\n0.926761 0.718631 0.629627 P\n0.902985 0.674715 0.137769 P\n0.674715 0.902985 0.637769 P\n0.325285 0.097015 0.362231 P\n0.097015 0.325285 0.862231 P\n0.073239 0.281369 0.370373 P\n0.281369 0.073239 0.870373 P\n0.931831 0.909323 0.125057 O\n0.909323 0.931831 0.625057 O\n0.598436 0.828668 0.020465 O\n0.828668 0.598436 0.520465 O\n0.816878 0.582088 0.259491 O\n0.582088 0.816878 0.759491 O\n0.592502 0.797956 0.238543 O\n0.797956 0.592502 0.738543 O\n0.733025 0.542291 0.049428 O\n0.542291 0.733025 0.549428 O\n0.296812 0.883066 0.382991 O\n0.883066 0.296812 0.882991 O\n0.841054 0.202703 0.371540 O\n0.202703 0.841054 0.871540 O\n0.797297 0.158946 0.128460 O\n0.158946 0.797297 0.628460 O\n0.116934 0.703188 0.117009 O\n0.703188 0.116934 0.617009 O\n0.457709 0.266975 0.450572 O\n0.266975 0.457709 0.950572 O\n0.202044 0.407498 0.261457 O\n0.407498 0.202044 0.761457 O\n0.417912 0.183122 0.240509 O\n0.183122 0.417912 0.740509 O\n0.171332 0.401564 0.479535 O\n0.401564 0.171332 0.979535 O\n0.090677 0.068169 0.374943 O\n0.068169 0.090677 0.874943 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.8742812001901354,
"density_atomic": 0.08699362342239876,
"volume": 551.7645789615559,
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"formula_full": "Li8 V4 P8 O28",
"formula_reduced": "Li2VP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -358.18907688,
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"spacegroup": 15
},
{
"id": "mp-1345097",
"created_at": "2022-09-04T14:41:53.175075Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.890165 0.000000 0.000000\n-0.076509 5.146696 0.000000\n-1.227345 -2.589901 14.608056\nLi Mn Co O\n7 2 3 12\ndirect\n0.068964 0.567990 0.146153 Li\n0.752848 0.246453 0.504754 Li\n0.429991 0.923207 0.838775 Li\n0.567229 0.078403 0.158115 Li\n0.252499 0.741776 0.507611 Li\n0.922392 0.433782 0.843531 Li\n0.500533 0.499446 0.998772 Li\n0.001613 0.000552 0.000171 Mn\n0.162985 0.166389 0.332277 Mn\n0.664809 0.665236 0.331948 Co\n0.333568 0.335702 0.668438 Co\n0.835083 0.835238 0.668950 Co\n0.534675 0.809500 0.074993 O\n0.202466 0.441876 0.407433 O\n0.890934 0.142713 0.741944 O\n0.037461 0.264470 0.077315 O\n0.694530 0.981761 0.406975 O\n0.392724 0.639076 0.744156 O\n0.632002 0.349860 0.259111 O\n0.280906 0.028080 0.589804 O\n0.964082 0.738875 0.922821 O\n0.129457 0.889329 0.260877 O\n0.777429 0.532015 0.588449 O\n0.470821 0.188271 0.926627 O\n",
"nsites": 24,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.029272285218579,
"density_atomic": 0.11045049402059326,
"volume": 217.29192080865886,
"volume_molar": 5.452343888002153,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -145.04582255,
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"spacegroup": 1
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{
"id": "mp-1208456",
"created_at": "2022-09-04T14:41:52.581455Z",
"structure_string": "Tb4 Al24 Pd9\n1.0\n7.492101 0.000000 0.000000\n-3.719213 -6.555890 0.000000\n-2.437322 0.014814 -13.041018\nTb Al Pd\n4 24 9\ndirect\n0.437172 0.830278 0.808922 Tb\n0.562828 0.169722 0.191078 Tb\n0.768808 0.502283 0.808801 Tb\n0.231192 0.497717 0.191199 Tb\n0.480474 0.166309 0.944988 Al\n0.519526 0.833691 0.055012 Al\n0.020915 0.166708 0.560028 Al\n0.979085 0.833292 0.439972 Al\n0.354877 0.833344 0.558167 Al\n0.645123 0.166656 0.441833 Al\n0.618999 0.834873 0.329511 Al\n0.381001 0.165127 0.670489 Al\n0.056682 0.493625 0.670215 Al\n0.943318 0.506375 0.329785 Al\n0.731575 0.840165 0.669236 Al\n0.268425 0.159835 0.330764 Al\n0.146953 0.498995 0.945532 Al\n0.853047 0.501005 0.054468 Al\n0.817674 0.833338 0.954052 Al\n0.182326 0.166662 0.045948 Al\n0.312877 0.500296 0.441203 Al\n0.687123 0.499704 0.558797 Al\n0.103139 0.836249 0.183361 Al\n0.896861 0.163751 0.816639 Al\n0.307088 0.368872 0.815317 Al\n0.692912 0.631128 0.184683 Al\n0.103582 0.958999 0.815944 Al\n0.896418 0.041001 0.184056 Al\n0.387116 0.506463 0.637718 Pd\n0.612884 0.493537 0.362282 Pd\n0.171833 0.829096 0.999383 Pd\n0.828167 0.170904 0.000617 Pd\n0.294204 0.833451 0.361849 Pd\n0.705796 0.166549 0.638151 Pd\n0.047898 0.826620 0.636766 Pd\n0.952102 0.173380 0.363234 Pd\n0.500000 0.500000 0.000000 Pd\n",
"nsites": 37,
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],
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"volume": 640.540767427611,
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"formula_full": "Tb4 Al24 Pd9",
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"energy": -181.60315314,
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{
"id": "mp-1207168",
"created_at": "2022-09-04T14:41:52.608804Z",
"structure_string": "Tl2 Cu1 Se2\n1.0\n4.392604 0.000000 0.000000\n0.000000 4.392604 0.000000\n0.000000 0.000000 14.373747\nTl Cu Se\n2 1 2\ndirect\n0.500000 0.500000 0.662128 Tl\n0.500000 0.500000 0.337872 Tl\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.154517 Se\n0.500000 0.500000 0.845483 Se\n",
"nsites": 5,
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],
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"formula_full": "Tl2 Cu1 Se2",
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"formula_anonymous": "AB2C2",
"energy": -14.81376729,
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"spacegroup": 123
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{
"id": "mp-1223436",
"created_at": "2022-09-04T14:41:52.632004Z",
"structure_string": "K1 Bi1 Se2\n1.0\n4.428959 0.000000 0.000000\n0.000000 4.428959 0.000000\n0.000000 0.000000 6.057742\nK Bi Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n",
"nsites": 4,
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{
"id": "mp-1043874",
"created_at": "2022-09-04T14:41:52.849927Z",
"structure_string": "Ca2 La2 Fe2 Ni2 O12\n1.0\n5.474427 0.000120 0.000005\n0.000118 5.458759 0.005510\n0.000006 0.013836 7.711688\nCa La Fe Ni O\n2 2 2 2 12\ndirect\n0.541044 0.509150 0.249695 Ca\n0.958966 0.009134 0.749724 Ca\n0.028915 0.994180 0.250233 La\n0.471078 0.494196 0.750272 La\n0.500403 0.999688 0.000388 Fe\n0.999585 0.499706 0.500474 Fe\n0.498382 0.999932 0.499308 Ni\n0.001568 0.499919 0.999352 Ni\n0.013302 0.577879 0.744993 O\n0.220564 0.208124 0.958167 O\n0.209530 0.220674 0.540982 O\n0.290479 0.720680 0.040974 O\n0.279427 0.708159 0.458147 O\n0.486710 0.077933 0.244951 O\n0.516819 0.931480 0.754823 O\n0.724053 0.285129 0.537618 O\n0.716580 0.273670 0.963725 O\n0.783431 0.773678 0.463718 O\n0.775963 0.785196 0.037600 O\n0.983204 0.431493 0.254850 O\n",
"nsites": 20,
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"formula_full": "Ca2 La2 Fe2 Ni2 O12",
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{
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{
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{
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"structure_string": "Mg12 Co2 W2\n1.0\n4.651460 0.000000 0.000000\n0.000000 5.864052 0.000000\n0.000000 0.000000 10.944491\nMg Co W\n12 2 2\ndirect\n0.000000 0.737495 0.083790 Mg\n0.000000 0.262505 0.083790 Mg\n0.000000 0.000000 0.327407 Mg\n0.500000 0.256668 0.422287 Mg\n0.500000 0.743332 0.422287 Mg\n0.500000 0.000000 0.170082 Mg\n0.000000 0.237495 0.583790 Mg\n0.000000 0.762505 0.583790 Mg\n0.000000 0.500000 0.827407 Mg\n0.500000 0.756668 0.922287 Mg\n0.500000 0.243332 0.922287 Mg\n0.500000 0.500000 0.670082 Mg\n0.000000 0.500000 0.296142 Co\n0.000000 0.000000 0.796142 Co\n0.500000 0.500000 0.194215 W\n0.500000 0.000000 0.694215 W\n",
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{
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}