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{
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"results": [
{
"id": "mp-11144",
"created_at": "2022-09-04T14:46:32.922967Z",
"structure_string": "Sr2 Cu18 Ge8\n1.0\n-4.156595 4.156595 5.981390\n4.156595 -4.156595 5.981390\n4.156595 4.156595 -5.981390\nSr Cu Ge\n2 18 8\ndirect\n0.250000 0.250000 0.000000 Sr\n0.750000 0.750000 0.000000 Sr\n0.060695 0.560695 0.264675 Cu\n0.703979 0.203979 0.264675 Cu\n0.939305 0.439305 0.735325 Cu\n0.439305 0.703979 0.500000 Cu\n0.203979 0.939305 0.500000 Cu\n0.560695 0.296021 0.500000 Cu\n0.796021 0.060695 0.500000 Cu\n0.296021 0.796021 0.735325 Cu\n0.437946 0.297229 0.735176 Cu\n0.797229 0.937946 0.735176 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.562054 0.702771 0.264824 Cu\n0.702771 0.437946 0.140717 Cu\n0.297229 0.562054 0.859283 Cu\n0.937946 0.202771 0.140717 Cu\n0.062054 0.797229 0.859283 Cu\n0.202771 0.062054 0.264824 Cu\n0.800838 0.300838 0.858172 Ge\n0.557334 0.057334 0.858172 Ge\n0.199162 0.699162 0.141828 Ge\n0.699162 0.557334 0.500000 Ge\n0.057334 0.199162 0.500000 Ge\n0.300838 0.442666 0.500000 Ge\n0.942666 0.800838 0.500000 Ge\n0.442666 0.942666 0.141828 Ge\n",
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"formula_full": "Sr2 Cu18 Ge8",
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"spacegroup": 140
},
{
"id": "mp-1102237",
"created_at": "2022-09-04T14:46:32.926436Z",
"structure_string": "Lu2 Ga8 Fe1\n1.0\n4.246767 0.000000 0.000000\n0.000000 4.246767 0.000000\n0.000000 0.000000 10.958662\nLu Ga Fe\n2 8 1\ndirect\n0.000000 0.000000 0.696462 Lu\n0.000000 0.000000 0.303538 Lu\n0.500000 0.000000 0.883756 Ga\n0.000000 0.500000 0.883756 Ga\n0.500000 0.000000 0.116244 Ga\n0.000000 0.500000 0.116244 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.695999 Ga\n0.500000 0.500000 0.304001 Ga\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 11,
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"elements": [
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"density": 8.095707573183004,
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"volume": 197.6397974070113,
"volume_molar": 10.820133452390046,
"formula_full": "Lu2 Ga8 Fe1",
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"updated_at": "2021-11-28T01:37:36.275000Z",
"spacegroup": 123
},
{
"id": "mp-1101284",
"created_at": "2022-09-04T14:46:32.976852Z",
"structure_string": "Ti6 Nb2 O16\n1.0\n2.998738 9.432100 0.000000\n-2.998738 9.432100 0.000000\n0.000000 0.036819 4.718004\nTi Nb O\n6 2 16\ndirect\n0.371468 0.371468 0.504657 Ti\n0.628532 0.628532 0.495343 Ti\n0.500000 0.000000 0.000000 Ti\n0.262174 0.737826 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.737826 0.262174 0.000000 Ti\n0.122047 0.122047 0.503852 Nb\n0.877953 0.877953 0.496148 Nb\n0.950082 0.950082 0.194466 O\n0.449519 0.449519 0.195748 O\n0.199335 0.199335 0.192134 O\n0.699694 0.699694 0.197502 O\n0.080219 0.566118 0.303029 O\n0.822180 0.324685 0.303595 O\n0.566118 0.080219 0.303029 O\n0.324685 0.822180 0.303595 O\n0.177820 0.675315 0.696405 O\n0.433882 0.919781 0.696971 O\n0.919781 0.433882 0.696971 O\n0.675315 0.177820 0.696405 O\n0.049918 0.049918 0.805534 O\n0.550481 0.550481 0.804252 O\n0.300306 0.300306 0.802498 O\n0.800665 0.800665 0.807866 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ti",
"Nb",
"O"
],
"chemical_system": "Nb-O-Ti",
"density": 4.535701650206614,
"density_atomic": 0.08992408380433806,
"volume": 266.8917934401263,
"volume_molar": 6.696916449105356,
"formula_full": "Ti6 Nb2 O16",
"formula_reduced": "Ti3NbO8",
"formula_anonymous": "AB3C8",
"energy": -226.41066722,
"energy_per_atom": -9.433777800833333,
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"updated_at": "2021-11-28T01:37:32.462000Z",
"spacegroup": 12
},
{
"id": "mp-1213205",
"created_at": "2022-09-04T14:46:33.008730Z",
"structure_string": "Dy11 Mn12 C18\n1.0\n-5.071204 5.071204 5.071204\n5.071204 -5.071204 5.071204\n5.071204 5.071204 -5.071204\nDy Mn C\n11 12 18\ndirect\n0.411350 0.411350 0.411350 Dy\n0.588650 0.000000 0.000000 Dy\n0.000000 0.588650 0.000000 Dy\n0.000000 0.000000 0.588650 Dy\n0.000000 0.000000 0.000000 Dy\n0.250000 0.750000 0.500000 Dy\n0.750000 0.250000 0.500000 Dy\n0.750000 0.500000 0.250000 Dy\n0.250000 0.500000 0.750000 Dy\n0.500000 0.250000 0.750000 Dy\n0.500000 0.750000 0.250000 Dy\n0.843938 0.660302 0.660302 Mn\n0.156062 0.816364 0.816364 Mn\n0.000000 0.339698 0.183636 Mn\n0.660302 0.660302 0.843938 Mn\n0.000000 0.183636 0.339698 Mn\n0.816364 0.816364 0.156062 Mn\n0.339698 0.183636 0.000000 Mn\n0.183636 0.339698 0.000000 Mn\n0.660302 0.843938 0.660302 Mn\n0.183636 0.000000 0.339698 Mn\n0.339698 0.000000 0.183636 Mn\n0.816364 0.156062 0.816364 Mn\n0.568026 0.568026 0.000000 C\n0.431974 0.431974 0.000000 C\n0.568026 0.000000 0.568026 C\n0.431974 0.000000 0.431974 C\n0.000000 0.568026 0.568026 C\n0.000000 0.431974 0.431974 C\n0.485164 0.704332 0.704332 C\n0.514836 0.219168 0.219168 C\n0.000000 0.295668 0.780832 C\n0.704332 0.704332 0.485164 C\n0.000000 0.780832 0.295668 C\n0.219168 0.219168 0.514836 C\n0.295668 0.780832 0.000000 C\n0.780832 0.295668 0.000000 C\n0.704332 0.485164 0.704332 C\n0.780832 0.000000 0.295668 C\n0.295668 0.000000 0.780832 C\n0.219168 0.514836 0.219168 C\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Dy",
"Mn",
"C"
],
"chemical_system": "C-Dy-Mn",
"density": 8.476542308830181,
"density_atomic": 0.07859422239434773,
"volume": 521.6668445968187,
"volume_molar": 7.6623199219197256,
"formula_full": "Dy11 Mn12 C18",
"formula_reduced": "Dy11(Mn2C3)6",
"formula_anonymous": "A11B12C18",
"energy": -340.67303263,
"energy_per_atom": -8.309098356829269,
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"updated_at": "2021-11-28T01:37:34.357000Z",
"spacegroup": 217
},
{
"id": "mp-2183",
"created_at": "2022-09-04T14:46:33.067469Z",
"structure_string": "Th1 Se1\n1.0\n0.000000 2.973579 2.973579\n2.973579 0.000000 2.973579\n2.973579 2.973579 0.000000\nTh Se\n1 1\ndirect\n0.500000 0.500000 0.500000 Th\n0.000000 0.000000 0.000000 Se\n",
"nsites": 2,
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"elements": [
"Th",
"Se"
],
"chemical_system": "Se-Th",
"density": 9.820607153741454,
"density_atomic": 0.038033085253928525,
"volume": 52.58579435896317,
"volume_molar": 15.83395278030451,
"formula_full": "Th1 Se1",
"formula_reduced": "ThSe",
"formula_anonymous": "AB",
"energy": -14.48055213,
"energy_per_atom": -7.240276065,
"energy_above_hull": null,
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"total_magnetization": 8.05e-05,
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"updated_at": "2021-11-28T01:37:33.663000Z",
"spacegroup": 225
},
{
"id": "mp-1220838",
"created_at": "2022-09-04T14:46:32.939237Z",
"structure_string": "Nb16 Cr28 Si32\n1.0\n0.000000 0.000000 4.859972\n13.231127 0.000000 0.000000\n0.000000 15.916972 0.000000\nNb Cr Si\n16 28 32\ndirect\n0.250000 0.866789 0.457634 Nb\n0.250000 0.366789 0.042366 Nb\n0.750000 0.133211 0.542366 Nb\n0.750000 0.633211 0.957634 Nb\n0.250000 0.750693 0.026702 Nb\n0.250000 0.250693 0.473298 Nb\n0.750000 0.249307 0.973298 Nb\n0.750000 0.749307 0.526702 Nb\n0.250000 0.567902 0.301589 Nb\n0.250000 0.067902 0.198411 Nb\n0.750000 0.432098 0.698411 Nb\n0.750000 0.932098 0.801589 Nb\n0.250000 0.958117 0.907905 Nb\n0.250000 0.458117 0.592095 Nb\n0.750000 0.041883 0.092095 Nb\n0.750000 0.541883 0.407905 Nb\n0.007717 0.561295 0.121219 Cr\n0.492283 0.061295 0.378781 Cr\n0.507717 0.438705 0.878781 Cr\n0.992283 0.938705 0.621219 Cr\n0.992283 0.438705 0.878781 Cr\n0.507717 0.938705 0.621219 Cr\n0.492283 0.561295 0.121219 Cr\n0.007717 0.061295 0.378781 Cr\n0.250000 0.810987 0.750505 Cr\n0.250000 0.310987 0.749495 Cr\n0.750000 0.189013 0.249495 Cr\n0.750000 0.689013 0.250505 Cr\n0.991415 0.863413 0.176394 Cr\n0.508585 0.363413 0.323606 Cr\n0.491415 0.136587 0.823606 Cr\n0.008585 0.636587 0.676394 Cr\n0.008585 0.136587 0.823606 Cr\n0.491415 0.636587 0.676394 Cr\n0.508585 0.863413 0.176394 Cr\n0.991415 0.363413 0.323606 Cr\n0.250000 0.635807 0.844630 Cr\n0.250000 0.135807 0.655370 Cr\n0.750000 0.364193 0.155370 Cr\n0.750000 0.864193 0.344630 Cr\n0.250000 0.626679 0.503791 Cr\n0.250000 0.126679 0.996209 Cr\n0.750000 0.373321 0.496209 Cr\n0.750000 0.873321 0.003791 Cr\n0.250000 0.913204 0.302004 Si\n0.250000 0.413204 0.197996 Si\n0.750000 0.086796 0.697996 Si\n0.750000 0.586796 0.802004 Si\n0.250000 0.949030 0.066574 Si\n0.250000 0.449030 0.433426 Si\n0.750000 0.050970 0.933426 Si\n0.750000 0.550970 0.566574 Si\n0.250000 0.550197 0.981930 Si\n0.250000 0.050197 0.518070 Si\n0.750000 0.449803 0.018070 Si\n0.750000 0.949803 0.481930 Si\n0.002151 0.715825 0.380843 Si\n0.497849 0.215825 0.119157 Si\n0.502151 0.284175 0.619157 Si\n0.997849 0.784175 0.880843 Si\n0.997849 0.284175 0.619157 Si\n0.502151 0.784175 0.880843 Si\n0.497849 0.715825 0.380843 Si\n0.002151 0.215825 0.119157 Si\n0.250000 0.996908 0.747826 Si\n0.250000 0.496908 0.752174 Si\n0.750000 0.003092 0.252174 Si\n0.750000 0.503092 0.247826 Si\n0.250000 0.708929 0.192870 Si\n0.250000 0.208929 0.307130 Si\n0.750000 0.291071 0.807130 Si\n0.750000 0.791071 0.692870 Si\n0.250000 0.773753 0.602616 Si\n0.250000 0.273753 0.897384 Si\n0.750000 0.226247 0.397384 Si\n0.750000 0.726247 0.102616 Si\n",
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"volume": 1023.5075662335942,
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"formula_full": "Nb16 Cr28 Si32",
"formula_reduced": "Nb4Cr7Si8",
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"energy": -637.53826426,
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"spacegroup": 62
},
{
"id": "mp-754141",
"created_at": "2022-09-04T14:46:32.944344Z",
"structure_string": "Ce6 Ta2 O14\n1.0\n3.756023 -5.519921 0.000000\n3.756023 5.519921 0.000000\n0.000000 0.000000 7.715672\nCe Ta O\n6 2 14\ndirect\n0.525987 0.069190 0.250000 Ce\n0.930810 0.474013 0.750000 Ce\n0.000000 0.000000 0.000000 Ce\n0.000000 0.000000 0.500000 Ce\n0.069190 0.525987 0.250000 Ce\n0.474013 0.930810 0.750000 Ce\n0.500000 0.500000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.842163 0.103333 0.750000 O\n0.896667 0.157837 0.250000 O\n0.437119 0.181830 0.537493 O\n0.818170 0.562881 0.037493 O\n0.818170 0.562881 0.462507 O\n0.437119 0.181830 0.962507 O\n0.570185 0.570185 0.750000 O\n0.429815 0.429815 0.250000 O\n0.181830 0.437119 0.962507 O\n0.562881 0.818170 0.037493 O\n0.181830 0.437119 0.537493 O\n0.562881 0.818170 0.462507 O\n0.103333 0.842163 0.750000 O\n0.157837 0.896667 0.250000 O\n",
"nsites": 22,
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"elements": [
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"density": 7.40425544575964,
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"volume": 319.9372871985584,
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"formula_full": "Ce6 Ta2 O14",
"formula_reduced": "Ce3TaO7",
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"energy": -210.44892967,
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"spacegroup": 63
},
{
"id": "mp-1201055",
"created_at": "2022-09-04T14:46:32.982211Z",
"structure_string": "Pu8 B24 Ru4\n1.0\n0.000000 0.000000 3.567407\n9.392271 0.000000 0.000000\n0.000000 11.447838 0.000000\nPu B Ru\n8 24 4\ndirect\n0.000000 0.337198 0.407004 Pu\n0.000000 0.662802 0.592996 Pu\n0.000000 0.837198 0.092996 Pu\n0.000000 0.162802 0.907004 Pu\n0.000000 0.955673 0.393320 Pu\n0.000000 0.044327 0.606680 Pu\n0.000000 0.455673 0.106680 Pu\n0.000000 0.544327 0.893320 Pu\n0.500000 0.551743 0.430940 B\n0.500000 0.448257 0.569060 B\n0.500000 0.051743 0.069060 B\n0.500000 0.948257 0.930940 B\n0.500000 0.742440 0.423704 B\n0.500000 0.257560 0.576296 B\n0.500000 0.242440 0.076296 B\n0.500000 0.757560 0.923704 B\n0.500000 0.802711 0.274658 B\n0.500000 0.197289 0.725342 B\n0.500000 0.302711 0.225342 B\n0.500000 0.697289 0.774658 B\n0.500000 0.646154 0.189061 B\n0.500000 0.353846 0.810939 B\n0.500000 0.146154 0.310939 B\n0.500000 0.853846 0.689061 B\n0.500000 0.989304 0.218495 B\n0.500000 0.010696 0.781505 B\n0.500000 0.489304 0.281505 B\n0.500000 0.510696 0.718495 B\n0.500000 0.646132 0.040770 B\n0.500000 0.353868 0.959230 B\n0.500000 0.146132 0.459230 B\n0.500000 0.853868 0.540770 B\n0.000000 0.645335 0.320427 Ru\n0.000000 0.354665 0.679573 Ru\n0.000000 0.145335 0.179573 Ru\n0.000000 0.854665 0.820427 Ru\n",
"nsites": 36,
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"elements": [
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"density": 11.323940664680604,
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"volume": 383.5718703270917,
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"formula_full": "Pu8 B24 Ru4",
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"energy": -330.30235506,
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"spacegroup": 55
},
{
"id": "mp-1213152",
"created_at": "2022-09-04T14:46:33.490662Z",
"structure_string": "Er6 Ga4 Ge6\n1.0\n3.715310 -4.669168 0.000000\n3.715310 4.669168 0.000000\n0.000000 0.000000 9.381758\nEr Ga Ge\n6 4 6\ndirect\n0.653708 0.653708 0.250000 Er\n0.346292 0.346292 0.750000 Er\n0.800961 0.199039 0.000000 Er\n0.199039 0.800961 0.000000 Er\n0.199039 0.800961 0.500000 Er\n0.800961 0.199039 0.500000 Er\n0.321488 0.321488 0.050095 Ga\n0.678512 0.678512 0.949905 Ga\n0.678512 0.678512 0.550095 Ga\n0.321488 0.321488 0.449905 Ga\n0.087431 0.494966 0.250000 Ge\n0.912569 0.505034 0.750000 Ge\n0.494966 0.087431 0.250000 Ge\n0.505034 0.912569 0.750000 Ge\n0.040468 0.040468 0.250000 Ge\n0.959532 0.959532 0.750000 Ge\n",
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"elements": [
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