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{
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"results": [
{
"id": "mp-1184242",
"created_at": "2022-09-04T14:42:42.095325Z",
"structure_string": "Er1 Tm1 Ru2\n1.0\n0.000000 3.366887 3.366887\n3.366887 0.000000 3.366887\n3.366887 3.366887 0.000000\nEr Tm Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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"volume": 76.33357770881446,
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"formula_full": "Er1 Tm1 Ru2",
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{
"id": "mp-1209418",
"created_at": "2022-09-04T14:42:42.111113Z",
"structure_string": "Rb4 Yb8 Cl28\n1.0\n0.000000 -7.542070 0.000000\n-10.596840 0.000000 0.000000\n0.000000 0.000000 -14.162090\nRb Yb Cl\n4 8 28\ndirect\n0.750000 0.924058 0.225519 Rb\n0.250000 0.075942 0.774481 Rb\n0.250000 0.575942 0.725519 Rb\n0.750000 0.424058 0.274481 Rb\n0.750000 0.768496 0.570881 Yb\n0.250000 0.231504 0.429119 Yb\n0.250000 0.731504 0.070881 Yb\n0.750000 0.268496 0.929119 Yb\n0.750000 0.790838 0.828158 Yb\n0.250000 0.209162 0.171842 Yb\n0.250000 0.709162 0.328158 Yb\n0.750000 0.290838 0.671842 Yb\n0.000637 0.836304 0.697383 Cl\n0.999363 0.163696 0.302617 Cl\n0.999363 0.663696 0.197383 Cl\n0.500637 0.163696 0.302617 Cl\n0.000637 0.336304 0.802617 Cl\n0.499363 0.836304 0.697383 Cl\n0.499363 0.336304 0.802617 Cl\n0.500637 0.663696 0.197383 Cl\n0.002118 0.847538 0.439477 Cl\n0.997882 0.152462 0.560523 Cl\n0.997882 0.652462 0.939477 Cl\n0.502118 0.152462 0.560523 Cl\n0.002118 0.347538 0.060523 Cl\n0.497882 0.847538 0.439477 Cl\n0.497882 0.347538 0.060523 Cl\n0.502118 0.652462 0.939477 Cl\n0.998213 0.896513 0.978277 Cl\n0.001787 0.103487 0.021723 Cl\n0.001787 0.603487 0.478277 Cl\n0.498213 0.103487 0.021723 Cl\n0.998213 0.396513 0.521723 Cl\n0.501787 0.896513 0.978277 Cl\n0.501787 0.396513 0.521723 Cl\n0.498213 0.603487 0.478277 Cl\n0.750000 0.568895 0.692419 Cl\n0.250000 0.431105 0.307581 Cl\n0.250000 0.931105 0.192419 Cl\n0.750000 0.068895 0.807581 Cl\n",
"nsites": 40,
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"elements": [
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"Yb",
"Cl"
],
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"density": 3.9888167500888856,
"density_atomic": 0.03533993166465637,
"volume": 1131.864101480541,
"volume_molar": 17.040612350766853,
"formula_full": "Rb4 Yb8 Cl28",
"formula_reduced": "RbYb2Cl7",
"formula_anonymous": "AB2C7",
"energy": -158.21813096,
"energy_per_atom": -3.955453274,
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"updated_at": "2021-11-28T01:35:54.680000Z",
"spacegroup": 62
},
{
"id": "mp-771883",
"created_at": "2022-09-04T14:42:40.828963Z",
"structure_string": "Sr12 La4 Cl36\n1.0\n6.884628 0.000000 0.000000\n0.000000 7.389353 0.000000\n0.000000 0.980207 28.937282\nSr La Cl\n12 4 36\ndirect\n0.971640 0.673907 0.933052 Sr\n0.003738 0.705807 0.692206 Sr\n0.028360 0.673907 0.433052 Sr\n0.996262 0.705807 0.192206 Sr\n0.989944 0.314793 0.568791 Sr\n0.986038 0.281116 0.809090 Sr\n0.010056 0.314793 0.068791 Sr\n0.013962 0.281116 0.309090 Sr\n0.520434 0.216776 0.692059 Sr\n0.513479 0.180303 0.931705 Sr\n0.479566 0.216776 0.192059 Sr\n0.486521 0.180303 0.431705 Sr\n0.520310 0.793300 0.807126 La\n0.543003 0.818566 0.567255 La\n0.479690 0.793300 0.307126 La\n0.456997 0.818566 0.067255 La\n0.798581 0.983402 0.869625 Cl\n0.819760 0.989751 0.751476 Cl\n0.815506 0.998271 0.628744 Cl\n0.201419 0.983402 0.369625 Cl\n0.180240 0.989751 0.251476 Cl\n0.709214 0.892810 0.991232 Cl\n0.184494 0.998271 0.128744 Cl\n0.326377 0.850832 0.894198 Cl\n0.290786 0.892810 0.491232 Cl\n0.393888 0.844630 0.706569 Cl\n0.673623 0.850832 0.394198 Cl\n0.606112 0.844630 0.206569 Cl\n0.150554 0.642514 0.795286 Cl\n0.199478 0.645122 0.600266 Cl\n0.849446 0.642514 0.295286 Cl\n0.800522 0.645122 0.100266 Cl\n0.754519 0.582870 0.510509 Cl\n0.684523 0.501472 0.868082 Cl\n0.696176 0.506047 0.750926 Cl\n0.702925 0.517600 0.628694 Cl\n0.245481 0.582870 0.010509 Cl\n0.315477 0.501472 0.368082 Cl\n0.303824 0.506047 0.250926 Cl\n0.297075 0.517600 0.128694 Cl\n0.762791 0.396305 0.989311 Cl\n0.237209 0.396305 0.489311 Cl\n0.155730 0.346001 0.899975 Cl\n0.118479 0.329630 0.699292 Cl\n0.844270 0.346001 0.399975 Cl\n0.881521 0.329630 0.199292 Cl\n0.388108 0.152975 0.796883 Cl\n0.351002 0.131467 0.599530 Cl\n0.611892 0.152975 0.296883 Cl\n0.648998 0.131467 0.099530 Cl\n0.757368 0.073001 0.509932 Cl\n0.242632 0.073001 0.009932 Cl\n",
"nsites": 52,
"nelements": 3,
"elements": [
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"La",
"Cl"
],
"chemical_system": "Cl-La-Sr",
"density": 3.252406539264583,
"density_atomic": 0.0353230921500141,
"volume": 1472.1248009421295,
"volume_molar": 17.04873609146247,
"formula_full": "Sr12 La4 Cl36",
"formula_reduced": "Sr3LaCl9",
"formula_anonymous": "AB3C9",
"energy": -256.13941685,
"energy_per_atom": -4.925758016346153,
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"band_gap": 3.6752,
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"updated_at": "2021-11-28T01:35:48.700000Z",
"spacegroup": 7
},
{
"id": "mp-1194349",
"created_at": "2022-09-04T14:42:40.835218Z",
"structure_string": "Nb12 Ni12 C4\n1.0\n0.000000 5.699531 5.699531\n5.699531 0.000000 5.699531\n5.699531 5.699531 0.000000\nNb Ni C\n12 12 4\ndirect\n0.804424 0.804424 0.195576 Nb\n0.195576 0.195576 0.804424 Nb\n0.804424 0.195576 0.804424 Nb\n0.195576 0.804424 0.195576 Nb\n0.195576 0.804424 0.804424 Nb\n0.804424 0.195576 0.195576 Nb\n0.445576 0.445576 0.054424 Nb\n0.054424 0.054424 0.445576 Nb\n0.445576 0.054424 0.445576 Nb\n0.054424 0.445576 0.054424 Nb\n0.054424 0.445576 0.445576 Nb\n0.445576 0.054424 0.054424 Nb\n0.125000 0.625000 0.625000 Ni\n0.625000 0.125000 0.625000 Ni\n0.625000 0.625000 0.125000 Ni\n0.625000 0.625000 0.625000 Ni\n0.740640 0.419787 0.419787 Ni\n0.419787 0.740640 0.419787 Ni\n0.419787 0.419787 0.740640 Ni\n0.419787 0.419787 0.419787 Ni\n0.509360 0.830213 0.830213 Ni\n0.830213 0.509360 0.830213 Ni\n0.830213 0.830213 0.509360 Ni\n0.830213 0.830213 0.830213 Ni\n0.625000 0.125000 0.125000 C\n0.125000 0.625000 0.125000 C\n0.125000 0.125000 0.625000 C\n0.125000 0.125000 0.125000 C\n",
"nsites": 28,
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"elements": [
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"C"
],
"chemical_system": "C-Nb-Ni",
"density": 8.373401595176984,
"density_atomic": 0.07561547336152687,
"volume": 370.2945806624599,
"volume_molar": 7.964164597908956,
"formula_full": "Nb12 Ni12 C4",
"formula_reduced": "Nb3Ni3C",
"formula_anonymous": "AB3C3",
"energy": -235.70508466,
"energy_per_atom": -8.418038737857144,
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"updated_at": "2021-11-28T01:35:51.953000Z",
"spacegroup": 227
},
{
"id": "mp-1200380",
"created_at": "2022-09-04T14:42:40.044908Z",
"structure_string": "Mn8 H8 C32 N24 O40\n1.0\n-6.041528 6.041528 8.849340\n6.041528 -6.041528 8.849340\n6.041528 6.041528 -8.849340\nMn H C N O\n8 8 32 24 40\ndirect\n0.502020 0.814208 0.504725 Mn\n0.309483 0.997295 0.495275 Mn\n0.440517 0.252705 0.004725 Mn\n0.247980 0.435792 0.995275 Mn\n0.002705 0.497980 0.312188 Mn\n0.185792 0.690517 0.687812 Mn\n0.564208 0.559483 0.812188 Mn\n0.747295 0.752020 0.187812 Mn\n0.980063 0.803452 0.914668 H\n0.888785 0.065395 0.085332 H\n0.861216 0.184605 0.414668 H\n0.769937 0.446548 0.585332 H\n0.934605 0.019937 0.823389 H\n0.196548 0.111216 0.176611 H\n0.553452 0.138785 0.323389 H\n0.815395 0.230063 0.676611 H\n0.618723 0.695297 0.698032 C\n0.997265 0.920690 0.301968 C\n0.752735 0.329310 0.198032 C\n0.131277 0.554703 0.801968 C\n0.079310 0.381277 0.076574 C\n0.304703 0.002735 0.923426 C\n0.445297 0.247265 0.576574 C\n0.670690 0.868723 0.423426 C\n0.468949 0.648035 0.608575 C\n0.039461 0.860374 0.391425 C\n0.710539 0.389626 0.108575 C\n0.281051 0.601965 0.891425 C\n0.139626 0.531051 0.179086 C\n0.351965 0.960539 0.820914 C\n0.398035 0.289461 0.679086 C\n0.610374 0.718949 0.320914 C\n0.823200 0.697028 0.878814 C\n0.818214 0.944386 0.121186 C\n0.931786 0.305614 0.378814 C\n0.926800 0.552972 0.621186 C\n0.055614 0.176800 0.873828 C\n0.302972 0.181786 0.126172 C\n0.447028 0.068214 0.373828 C\n0.694386 0.073200 0.626172 C\n0.804488 0.803597 0.748627 C\n0.054970 0.055861 0.251373 C\n0.695030 0.194139 0.248627 C\n0.945512 0.446403 0.751373 C\n0.944139 0.195512 0.999109 C\n0.196403 0.945030 0.000891 C\n0.553597 0.304970 0.499109 C\n0.805861 0.054488 0.500891 C\n0.684014 0.656256 0.790901 N\n0.865355 0.893113 0.209099 N\n0.884645 0.356887 0.290901 N\n0.065986 0.593744 0.709099 N\n0.106887 0.315986 0.972241 N\n0.343744 0.134645 0.027759 N\n0.406256 0.115355 0.472241 N\n0.643113 0.934014 0.527759 N\n0.875889 0.769681 0.851258 N\n0.918423 0.024631 0.148742 N\n0.831577 0.225369 0.351258 N\n0.874111 0.480319 0.648742 N\n0.975369 0.124111 0.893792 N\n0.230319 0.081577 0.106208 N\n0.519681 0.168423 0.393792 N\n0.774631 0.125889 0.606208 N\n0.666928 0.767617 0.672922 N\n0.094695 0.994005 0.327078 N\n0.655305 0.255995 0.172922 N\n0.083072 0.482383 0.827078 N\n0.005995 0.333072 0.100689 N\n0.232383 0.905305 0.899311 N\n0.517617 0.344695 0.600689 N\n0.744005 0.916928 0.399311 N\n0.419279 0.409933 0.131321 O\n0.278611 0.287958 0.868679 O\n0.471389 0.962042 0.631321 O\n0.330721 0.840067 0.368679 O\n0.712042 0.580721 0.990654 O\n0.590067 0.721389 0.009346 O\n0.159933 0.528611 0.490654 O\n0.037958 0.669279 0.509346 O\n0.425350 0.585216 0.642050 O\n0.943166 0.783299 0.357950 O\n0.806834 0.466701 0.142050 O\n0.324650 0.664784 0.857950 O\n0.216701 0.574650 0.159866 O\n0.414784 0.056834 0.840134 O\n0.335216 0.193166 0.659866 O\n0.533299 0.675350 0.340134 O\n0.401603 0.672972 0.509881 O\n0.163091 0.891721 0.490119 O\n0.586909 0.358278 0.009881 O\n0.348397 0.577028 0.990119 O\n0.108278 0.598397 0.271370 O\n0.327028 0.836909 0.728630 O\n0.422972 0.413091 0.771370 O\n0.641722 0.651603 0.228630 O\n0.896240 0.673264 0.974286 O\n0.698978 0.921954 0.025714 O\n0.051022 0.328046 0.474286 O\n0.853760 0.576736 0.525714 O\n0.078046 0.103760 0.777025 O\n0.326736 0.301022 0.222975 O\n0.423264 0.948978 0.277025 O\n0.671954 0.146240 0.722975 O\n0.863488 0.862034 0.727502 O\n0.134532 0.135986 0.272498 O\n0.615468 0.114014 0.227502 O\n0.886512 0.387966 0.772498 O\n0.864014 0.136512 0.998547 O\n0.137966 0.865468 0.001453 O\n0.612034 0.384532 0.498547 O\n0.885986 0.113488 0.501453 O\n",
"nsites": 112,
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"elements": [
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"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mn-N-O",
"density": 2.323776601728043,
"density_atomic": 0.08668691841069323,
"volume": 1292.0057841874361,
"volume_molar": 6.947000620634752,
"formula_full": "Mn8 H8 C32 N24 O40",
"formula_reduced": "MnHC4N3O5",
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"energy": -881.13398985,
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"updated_at": "2021-11-28T01:35:49.313000Z",
"spacegroup": 88
},
{
"id": "mp-505223",
"created_at": "2022-09-04T14:42:40.848172Z",
"structure_string": "Ba2 Tb2 Ti2 Cu2 O11\n1.0\n3.906899 0.000000 0.000000\n0.000000 3.906899 0.000000\n0.000000 0.000000 15.955951\nBa Tb Ti Cu O\n2 2 2 2 11\ndirect\n0.500000 0.500000 0.232646 Ba\n0.500000 0.500000 0.767354 Ba\n0.500000 0.500000 0.000000 Tb\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.376556 Ti\n0.000000 0.000000 0.623444 Ti\n0.000000 0.000000 0.102187 Cu\n0.000000 0.000000 0.897813 Cu\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.391092 O\n0.500000 0.000000 0.391092 O\n0.000000 0.500000 0.608908 O\n0.500000 0.000000 0.608908 O\n0.000000 0.000000 0.258968 O\n0.000000 0.000000 0.741032 O\n0.000000 0.500000 0.091238 O\n0.500000 0.000000 0.091238 O\n0.000000 0.500000 0.908762 O\n0.500000 0.000000 0.908762 O\n",
"nsites": 19,
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"elements": [
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],
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"density": 6.758926125921843,
"density_atomic": 0.0780129209090519,
"volume": 243.54939897905317,
"volume_molar": 7.719414540343466,
"formula_full": "Ba2 Tb2 Ti2 Cu2 O11",
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"spacegroup": 123
},
{
"id": "mp-1186648",
"created_at": "2022-09-04T14:42:40.849555Z",
"structure_string": "Pm1 Sm1 Zn2\n1.0\n0.000000 3.647455 3.647455\n3.647455 0.000000 3.647455\n3.647455 3.647455 0.000000\nPm Sm Zn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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},
{
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