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{
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"results": [
{
"id": "mp-1236558",
"created_at": "2022-09-04T14:48:20.515534Z",
"structure_string": "K2 Ba1 Li1 Co1 N6 O12\n1.0\n6.732388 0.601235 -4.327175\n-1.628038 6.560185 -4.327175\n-0.324283 -0.454970 8.227719\nK Ba Li Co N O\n2 1 1 1 6 12\ndirect\n0.286877 0.786877 0.500000 K\n0.786878 0.286878 0.500000 K\n0.582468 0.582468 0.000000 Ba\n0.333066 0.333066 0.000000 Li\n0.989303 0.989303 0.000000 Co\n0.180194 0.799548 0.000000 N\n0.799549 0.180195 0.000001 N\n0.202993 0.202994 0.427487 N\n0.775506 0.775506 0.572513 N\n0.145055 0.145056 0.999999 N\n0.836623 0.836623 0.000000 N\n0.638470 0.147027 0.803391 O\n0.835079 0.343637 0.196610 O\n0.147027 0.638470 0.803391 O\n0.343636 0.835079 0.196609 O\n0.309308 0.095969 0.000001 O\n0.618909 0.618910 0.413860 O\n0.887626 0.671046 0.000000 O\n0.671047 0.887626 0.000000 O\n0.829307 0.829307 0.489958 O\n0.339348 0.339348 0.510042 O\n0.205049 0.205050 0.586140 O\n0.095968 0.309307 0.000000 O\n",
"nsites": 23,
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"elements": [
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"Ba",
"Li",
"Co",
"N",
"O"
],
"chemical_system": "Ba-Co-K-Li-N-O",
"density": 2.6704977358810686,
"density_atomic": 0.0663559689444102,
"volume": 346.61538917875316,
"volume_molar": 9.075507231376662,
"formula_full": "K2 Ba1 Li1 Co1 N6 O12",
"formula_reduced": "K2BaLiCo(NO2)6",
"formula_anonymous": "ABCD2E6F12",
"energy": -147.84958451,
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"updated_at": "2021-11-28T01:38:50.116000Z",
"spacegroup": 42
},
{
"id": "mp-1247589",
"created_at": "2022-09-04T14:48:20.520182Z",
"structure_string": "Sr8 Ca24 Mn32 O84\n1.0\n11.057508 -0.045478 -0.112527\n-0.059150 15.620185 -0.034663\n-0.109488 -0.022794 11.003377\nSr Ca Mn O\n8 24 32 84\ndirect\n0.999238 0.113304 0.502178 Sr\n0.999388 0.112692 0.000939 Sr\n0.508310 0.386514 0.989406 Sr\n0.503229 0.382659 0.507673 Sr\n0.236930 0.386350 0.243781 Sr\n0.242563 0.396033 0.764404 Sr\n0.232296 0.116787 0.249141 Sr\n0.230627 0.111815 0.750641 Sr\n0.004241 0.622264 0.510412 Ca\n0.011822 0.619865 0.993094 Ca\n0.544212 0.126014 0.475945 Ca\n0.543301 0.129392 0.983189 Ca\n0.529628 0.629108 0.513055 Ca\n0.533437 0.622413 0.974780 Ca\n0.516967 0.858300 0.986362 Ca\n0.491412 0.866086 0.509354 Ca\n0.964037 0.387892 0.001429 Ca\n0.961649 0.387614 0.499895 Ca\n0.957844 0.881234 0.998646 Ca\n0.966819 0.872569 0.511756 Ca\n0.226647 0.886751 0.269256 Ca\n0.216326 0.870563 0.736744 Ca\n0.767765 0.381763 0.254918 Ca\n0.748946 0.388892 0.756586 Ca\n0.764741 0.869655 0.256061 Ca\n0.743171 0.866206 0.752448 Ca\n0.236519 0.625964 0.260110 Ca\n0.268732 0.629089 0.737437 Ca\n0.779221 0.118786 0.250381 Ca\n0.778960 0.121337 0.749543 Ca\n0.780846 0.620223 0.252592 Ca\n0.770568 0.622611 0.756647 Ca\n0.991880 0.992653 0.253620 Mn\n0.990696 0.991521 0.753411 Mn\n0.002370 0.502539 0.248900 Mn\n0.998144 0.502116 0.752265 Mn\n0.508483 0.980289 0.230497 Mn\n0.509588 0.988495 0.732156 Mn\n0.506893 0.495288 0.242435 Mn\n0.499152 0.504464 0.747266 Mn\n0.245534 0.991477 0.017216 Mn\n0.242921 0.996622 0.515111 Mn\n0.251419 0.515800 0.007227 Mn\n0.236395 0.498874 0.507796 Mn\n0.740197 0.999618 0.994481 Mn\n0.742859 0.996591 0.494745 Mn\n0.752463 0.505102 0.001766 Mn\n0.746569 0.503818 0.502680 Mn\n0.267689 0.239255 0.964120 Mn\n0.266725 0.245589 0.465366 Mn\n0.259959 0.752857 0.974422 Mn\n0.247479 0.750726 0.497101 Mn\n0.754584 0.249605 0.005131 Mn\n0.754491 0.249416 0.505409 Mn\n0.754784 0.746301 0.000438 Mn\n0.752134 0.745719 0.505246 Mn\n0.990289 0.253203 0.260450 Mn\n0.990228 0.256278 0.763849 Mn\n0.996312 0.749560 0.262862 Mn\n0.996395 0.749426 0.748563 Mn\n0.523183 0.256765 0.255854 Mn\n0.521999 0.252976 0.752148 Mn\n0.520917 0.748372 0.264217 Mn\n0.503531 0.748071 0.747816 Mn\n0.097483 0.771466 0.606596 O\n0.588110 0.254447 0.097862 O\n0.589476 0.247742 0.595048 O\n0.597393 0.753870 0.109877 O\n0.601652 0.762464 0.603455 O\n0.406589 0.204904 0.354648 O\n0.406151 0.205206 0.858794 O\n0.405305 0.699395 0.363463 O\n0.410760 0.731159 0.899224 O\n0.900319 0.244246 0.415634 O\n0.901435 0.242603 0.918036 O\n0.892154 0.729713 0.405843 O\n0.898855 0.732985 0.901320 O\n0.150439 0.249473 0.322813 O\n0.153822 0.249494 0.829917 O\n0.158208 0.749889 0.333696 O\n0.146400 0.739308 0.844974 O\n0.657328 0.221772 0.349905 O\n0.658897 0.225379 0.854135 O\n0.657085 0.717975 0.355872 O\n0.650598 0.728388 0.855647 O\n0.355679 0.764308 0.645115 O\n0.851653 0.269986 0.151816 O\n0.853620 0.274857 0.652279 O\n0.866183 0.770538 0.139768 O\n0.851128 0.769529 0.646300 O\n0.360868 0.519376 0.160069 O\n0.363042 0.500568 0.627866 O\n0.350723 0.996988 0.169129 O\n0.351850 0.989403 0.663407 O\n0.860190 0.486946 0.143306 O\n0.859346 0.481725 0.641393 O\n0.847267 0.980611 0.137874 O\n0.845150 0.978700 0.638340 O\n0.143224 0.005723 0.370728 O\n0.148808 0.995073 0.871700 O\n0.147140 0.510378 0.354366 O\n0.144651 0.526872 0.859108 O\n0.630024 0.023993 0.339646 O\n0.627828 0.032639 0.842041 O\n0.617795 0.524237 0.370146 O\n0.641393 0.515344 0.861977 O\n0.387468 0.516696 0.895457 O\n0.879614 0.010523 0.385234 O\n0.879277 0.009125 0.888258 O\n0.888973 0.518225 0.387354 O\n0.890212 0.515919 0.893966 O\n0.107334 0.483391 0.104002 O\n0.097594 0.479274 0.614238 O\n0.098203 0.973589 0.121939 O\n0.098381 0.978659 0.621913 O\n0.614419 0.499307 0.109728 O\n0.615077 0.491376 0.618228 O\n0.584990 0.992876 0.076816 O\n0.587770 0.994884 0.577745 O\n0.993529 0.379054 0.280557 O\n0.003542 0.380220 0.792039 O\n0.992814 0.870377 0.292797 O\n0.993768 0.869732 0.789083 O\n0.473043 0.376780 0.275009 O\n0.487662 0.374226 0.758746 O\n0.480834 0.868914 0.293790 O\n0.520160 0.871984 0.780503 O\n0.492154 0.627747 0.722831 O\n0.996407 0.128262 0.227537 O\n0.996594 0.129629 0.732157 O\n0.004999 0.628181 0.216133 O\n0.985785 0.625299 0.717921 O\n0.244007 0.124473 0.020419 O\n0.244919 0.125875 0.527300 O\n0.224461 0.652120 0.051723 O\n0.224325 0.626658 0.521341 O\n0.750146 0.124180 0.036335 O\n0.753738 0.122267 0.533179 O\n0.751430 0.626521 0.036560 O\n0.747479 0.625770 0.543990 O\n0.272146 0.371473 0.488272 O\n0.283274 0.352714 0.008415 O\n0.281403 0.878367 0.472790 O\n0.294089 0.871032 0.001114 O\n0.741959 0.378028 0.467732 O\n0.746929 0.377064 0.973994 O\n0.742536 0.871158 0.463913 O\n0.739586 0.872836 0.968063 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.163677388842942,
"density_atomic": 0.07788343568586206,
"volume": 1900.275696580062,
"volume_molar": 7.732248464602827,
"formula_full": "Sr8 Ca24 Mn32 O84",
"formula_reduced": "Sr2Ca6Mn8O21",
"formula_anonymous": "A2B6C8D21",
"energy": -1141.61260309,
"energy_per_atom": -7.713598669527027,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1030.52860309,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 120.0001516,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:00.651000Z",
"spacegroup": 1
},
{
"id": "mp-1028343",
"created_at": "2022-09-04T14:48:20.536172Z",
"structure_string": "Mg14 Ni1 C1\n1.0\n6.249959 -0.000000 -0.000000\n-3.124979 5.412623 0.000000\n0.000000 -0.000000 9.470034\nMg Ni C\n14 1 1\ndirect\n0.168233 0.834116 0.125000 Mg\n0.165089 0.832544 0.625000 Mg\n0.665884 0.331767 0.125000 Mg\n0.667456 0.334911 0.625000 Mg\n0.665884 0.834116 0.125000 Mg\n0.667456 0.832544 0.625000 Mg\n0.322965 0.177035 0.376856 Mg\n0.322965 0.177035 0.873144 Mg\n0.322965 0.645931 0.376856 Mg\n0.322965 0.645931 0.873144 Mg\n0.854069 0.177035 0.376856 Mg\n0.854069 0.177035 0.873144 Mg\n0.833333 0.666667 0.372204 Mg\n0.833333 0.666667 0.877796 Mg\n0.166667 0.333333 0.125000 Ni\n0.166667 0.333333 0.625000 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Ni",
"C"
],
"chemical_system": "C-Mg-Ni",
"density": 2.1302327895109636,
"density_atomic": 0.04994402017815041,
"volume": 320.35867242821007,
"volume_molar": 12.057781369058825,
"formula_full": "Mg14 Ni1 C1",
"formula_reduced": "Mg14NiC",
"formula_anonymous": "ABC14",
"energy": -32.82712233,
"energy_per_atom": -2.051695145625,
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"updated_at": "2021-11-28T01:39:01.857000Z",
"spacegroup": 187
},
{
"id": "mp-1113996",
"created_at": "2022-09-04T14:48:20.537679Z",
"structure_string": "Rb3 Ga1 Cl6\n1.0\n0.000000 5.490907 5.490907\n5.490907 0.000000 5.490907\n5.490907 5.490907 0.000000\nRb Ga Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ga\n0.781862 0.218138 0.218138 Cl\n0.218138 0.218138 0.781862 Cl\n0.218138 0.781862 0.781862 Cl\n0.218138 0.781862 0.218138 Cl\n0.781862 0.218138 0.781862 Cl\n0.781862 0.781862 0.218138 Cl\n",
"nsites": 10,
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"elements": [
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"Cl"
],
"chemical_system": "Cl-Ga-Rb",
"density": 2.702403603328284,
"density_atomic": 0.030202141648309175,
"volume": 331.1023475237504,
"volume_molar": 19.93944942754462,
"formula_full": "Rb3 Ga1 Cl6",
"formula_reduced": "Rb3GaCl6",
"formula_anonymous": "AB3C6",
"energy": -36.63466939,
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"updated_at": "2021-11-28T01:39:31.020000Z",
"spacegroup": 225
},
{
"id": "mp-1368210",
"created_at": "2022-09-04T14:48:20.541874Z",
"structure_string": "Ca4 Ni4 O12\n1.0\n5.366558 0.000000 0.000000\n0.000000 5.410364 0.000000\n0.000000 0.000000 7.553309\nCa Ni O\n4 4 12\ndirect\n0.990288 0.548496 0.750000 Ca\n0.490288 0.951504 0.250000 Ca\n0.509712 0.048496 0.750000 Ca\n0.009712 0.451504 0.250000 Ca\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.919421 0.019977 0.250000 O\n0.419421 0.480023 0.750000 O\n0.580579 0.519977 0.250000 O\n0.080579 0.980023 0.750000 O\n0.705398 0.791933 0.959164 O\n0.205398 0.708067 0.040836 O\n0.794602 0.291933 0.540836 O\n0.294602 0.208067 0.459164 O\n0.705398 0.791933 0.540836 O\n0.205398 0.708067 0.459164 O\n0.294602 0.208067 0.040836 O\n0.794602 0.291933 0.959164 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.445141964557334,
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"volume": 219.31057008526895,
"volume_molar": 6.603595616046675,
"formula_full": "Ca4 Ni4 O12",
"formula_reduced": "CaNiO3",
"formula_anonymous": "ABC3",
"energy": -125.91102777,
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"updated_at": "2021-11-28T01:39:01.159000Z",
"spacegroup": 62
},
{
"id": "mp-1112113",
"created_at": "2022-09-04T14:48:20.543065Z",
"structure_string": "Cs2 Rb1 Y1 Br6\n1.0\n0.000000 6.086126 6.086126\n6.086126 0.000000 6.086126\n6.086126 6.086126 0.000000\nCs Rb Y Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Y\n0.769941 0.230059 0.230059 Br\n0.230059 0.230059 0.769941 Br\n0.230059 0.769941 0.769941 Br\n0.230059 0.769941 0.230059 Br\n0.769941 0.230059 0.769941 Br\n0.769941 0.769941 0.230059 Br\n",
"nsites": 10,
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"elements": [
"Cs",
"Rb",
"Y",
"Br"
],
"chemical_system": "Br-Cs-Rb-Y",
"density": 3.3868759199661507,
"density_atomic": 0.02217926687334295,
"volume": 450.87153047510805,
"volume_molar": 27.152118211977303,
"formula_full": "Cs2 Rb1 Y1 Br6",
"formula_reduced": "Cs2RbYBr6",
"formula_anonymous": "ABC2D6",
"energy": -40.83022509,
"energy_per_atom": -4.083022509,
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"updated_at": "2021-11-28T01:39:36.065000Z",
"spacegroup": 225
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{
"id": "mp-1219097",
"created_at": "2022-09-04T14:48:20.544020Z",
"structure_string": "Sm1 Er1 Ni2\n1.0\n1.872907 -5.155706 0.000000\n1.872907 5.155706 0.000000\n0.000000 0.000000 4.254374\nSm Er Ni\n1 1 2\ndirect\n0.858896 0.141104 0.500000 Sm\n0.137484 0.862516 0.000000 Er\n0.428632 0.571368 0.000000 Ni\n0.574988 0.425012 0.500000 Ni\n",
"nsites": 4,
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"elements": [
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],
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"density": 8.791725634983898,
"density_atomic": 0.04868441691165504,
"volume": 82.16181385634303,
"volume_molar": 12.369750203495403,
"formula_full": "Sm1 Er1 Ni2",
"formula_reduced": "SmErNi2",
"formula_anonymous": "ABC2",
"energy": -22.52035139,
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"updated_at": "2021-11-28T01:39:32.009000Z",
"spacegroup": 38
},
{
"id": "mp-1046168",
"created_at": "2022-09-04T14:48:20.555052Z",
"structure_string": "Ca4 Ta4 Ni2 O16\n1.0\n3.167137 9.418144 0.000000\n-3.167137 9.418144 0.000000\n0.000000 0.143395 5.438349\nCa Ta Ni O\n4 4 2 16\ndirect\n0.881225 0.534654 0.257908 Ca\n0.465346 0.118775 0.242092 Ca\n0.118775 0.465346 0.742092 Ca\n0.534654 0.881225 0.757908 Ca\n0.039872 0.740333 0.250022 Ta\n0.259667 0.960128 0.249978 Ta\n0.960128 0.259667 0.749978 Ta\n0.740333 0.039872 0.750022 Ta\n0.633429 0.366571 0.250000 Ni\n0.366571 0.633429 0.750000 Ni\n0.057945 0.806213 0.586941 O\n0.193787 0.942055 0.913059 O\n0.942055 0.193787 0.413059 O\n0.806213 0.057945 0.086941 O\n0.302036 0.585323 0.082425 O\n0.414677 0.697964 0.417575 O\n0.697964 0.414677 0.917575 O\n0.585323 0.302036 0.582425 O\n0.882610 0.759009 0.989917 O\n0.240991 0.117390 0.510083 O\n0.470705 0.159125 0.839196 O\n0.840875 0.529295 0.660804 O\n0.529295 0.840875 0.160804 O\n0.159125 0.470705 0.339196 O\n0.759009 0.882610 0.489917 O\n0.117390 0.240991 0.010083 O\n",
"nsites": 26,
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"elements": [
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"Ni",
"O"
],
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"density": 6.4360763299221855,
"density_atomic": 0.08013903369997885,
"volume": 324.43615551115465,
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"formula_full": "Ca4 Ta4 Ni2 O16",
"formula_reduced": "Ca2Ta2NiO8",
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"energy": -225.12466348,
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