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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=89",
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"results": [
{
"id": "mp-1099692",
"created_at": "2022-09-04T14:42:42.379113Z",
"structure_string": "Sr28 Ca4 Mn16 Fe16 O80\n1.0\n0.001434 -0.013791 11.195525\n11.262868 0.006311 0.001628\n-5.623682 15.975294 -5.617734\nSr Ca Mn Fe O\n28 4 16 16 80\ndirect\n0.307613 0.058364 0.608115 Sr\n0.307894 0.558274 0.608218 Sr\n0.807549 0.058370 0.608332 Sr\n0.807542 0.560273 0.109475 Sr\n0.807481 0.558535 0.608343 Sr\n0.197766 0.440634 0.390603 Sr\n0.199332 0.442091 0.893015 Sr\n0.198418 0.941337 0.389615 Sr\n0.199689 0.941731 0.893164 Sr\n0.698476 0.441149 0.391255 Sr\n0.700625 0.442537 0.893170 Sr\n0.697888 0.941218 0.390980 Sr\n0.700720 0.941088 0.892943 Sr\n0.057855 0.298830 0.110069 Sr\n0.057445 0.299622 0.608016 Sr\n0.057528 0.799837 0.608172 Sr\n0.558301 0.298625 0.109391 Sr\n0.557165 0.299760 0.607935 Sr\n0.557359 0.799427 0.109462 Sr\n0.557265 0.799619 0.607893 Sr\n0.448184 0.197985 0.388506 Sr\n0.449082 0.200620 0.892914 Sr\n0.447696 0.698920 0.388873 Sr\n0.449847 0.701460 0.893085 Sr\n0.948040 0.198404 0.389293 Sr\n0.950600 0.200661 0.893449 Sr\n0.948526 0.699631 0.390336 Sr\n0.950399 0.701504 0.893175 Sr\n0.303631 0.061812 0.103968 Ca\n0.305750 0.562171 0.103916 Ca\n0.804161 0.060925 0.103727 Ca\n0.056993 0.791725 0.104027 Ca\n0.106471 0.090172 0.245698 Mn\n0.111714 0.096641 0.751059 Mn\n0.113094 0.598931 0.249176 Mn\n0.111676 0.596824 0.751014 Mn\n0.607136 0.093613 0.247371 Mn\n0.611867 0.096029 0.750747 Mn\n0.606237 0.594534 0.247722 Mn\n0.612236 0.596651 0.751004 Mn\n0.359836 0.402858 0.247630 Mn\n0.361590 0.404387 0.750846 Mn\n0.354060 0.902462 0.245488 Mn\n0.361756 0.904159 0.750938 Mn\n0.861212 0.401071 0.249447 Mn\n0.862033 0.404240 0.750950 Mn\n0.860944 0.907215 0.247706 Mn\n0.862085 0.903902 0.751109 Mn\n0.006911 0.001639 0.005392 Fe\n0.003282 0.000027 0.499274 Fe\n0.006282 0.502034 0.003597 Fe\n0.003133 0.499573 0.499515 Fe\n0.505800 0.001529 0.003402 Fe\n0.502624 0.000069 0.499304 Fe\n0.504555 0.501013 0.002063 Fe\n0.502947 0.499699 0.499107 Fe\n0.255693 0.252027 0.003891 Fe\n0.252928 0.249083 0.499041 Fe\n0.255788 0.752329 0.004370 Fe\n0.253186 0.749807 0.499190 Fe\n0.754596 0.250076 0.001613 Fe\n0.752655 0.249602 0.499441 Fe\n0.756847 0.752811 0.004273 Fe\n0.752535 0.749724 0.499280 Fe\n0.125205 0.123673 0.495473 O\n0.127184 0.122563 0.996289 O\n0.124851 0.623287 0.494831 O\n0.126944 0.625104 0.997982 O\n0.624718 0.123298 0.495020 O\n0.627225 0.122693 0.996375 O\n0.625046 0.623767 0.495492 O\n0.625699 0.624271 0.995496 O\n0.135145 0.381174 0.010451 O\n0.129548 0.375705 0.503548 O\n0.134242 0.879135 0.012415 O\n0.129274 0.876220 0.503674 O\n0.630464 0.376158 0.005705 O\n0.629329 0.376313 0.504035 O\n0.634389 0.879946 0.008140 O\n0.628704 0.876307 0.503302 O\n0.375015 0.122058 0.494998 O\n0.376181 0.122153 0.997468 O\n0.374818 0.621521 0.494684 O\n0.375171 0.621703 0.996665 O\n0.874559 0.121642 0.494432 O\n0.875571 0.120639 0.997775 O\n0.874776 0.621886 0.494630 O\n0.878717 0.624643 0.997458 O\n0.380607 0.382741 0.009904 O\n0.378585 0.376599 0.502112 O\n0.380755 0.883015 0.010005 O\n0.379589 0.877640 0.503455 O\n0.882001 0.379269 0.007291 O\n0.879102 0.377124 0.503479 O\n0.885298 0.881856 0.012523 O\n0.878936 0.877277 0.502771 O\n0.082929 0.087550 0.136013 O\n0.075064 0.081633 0.636310 O\n0.078732 0.590826 0.136383 O\n0.075297 0.581659 0.636213 O\n0.582786 0.083455 0.135811 O\n0.575200 0.081689 0.636206 O\n0.578833 0.583777 0.135564 O\n0.574791 0.581351 0.636204 O\n0.440692 0.420800 0.362603 O\n0.438786 0.417336 0.865047 O\n0.434446 0.922222 0.361341 O\n0.439478 0.917225 0.865157 O\n0.938869 0.417494 0.364026 O\n0.940939 0.417872 0.865268 O\n0.940903 0.921679 0.362290 O\n0.940067 0.916454 0.865362 O\n0.326068 0.291379 0.136685 O\n0.325922 0.304792 0.636271 O\n0.327288 0.790609 0.135996 O\n0.325598 0.804470 0.636300 O\n0.825114 0.296038 0.136342 O\n0.825604 0.304221 0.636355 O\n0.827410 0.799624 0.136479 O\n0.825695 0.804789 0.636285 O\n0.185385 0.188936 0.361202 O\n0.189867 0.197699 0.865340 O\n0.189163 0.696687 0.363923 O\n0.189216 0.697921 0.865372 O\n0.682195 0.194035 0.362330 O\n0.691113 0.196345 0.864908 O\n0.682795 0.694707 0.362546 O\n0.691820 0.697928 0.864962 O\n0.430515 0.061385 0.239435 O\n0.441864 0.064827 0.751018 O\n0.431448 0.564095 0.240314 O\n0.442236 0.565039 0.751313 O\n0.931276 0.068453 0.240633 O\n0.941816 0.064706 0.751160 O\n0.944079 0.559666 0.248913 O\n0.941699 0.564873 0.750931 O\n0.192065 0.437523 0.249591 O\n0.191683 0.436368 0.750707 O\n0.178850 0.923747 0.240829 O\n0.191833 0.936212 0.750970 O\n0.691671 0.438239 0.249848 O\n0.691977 0.435969 0.750778 O\n0.690863 0.936648 0.249896 O\n0.691883 0.935799 0.750599 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.67194282984041,
"density_atomic": 0.07150273243838753,
"volume": 2013.9090505958204,
"volume_molar": 8.422252625365271,
"formula_full": "Sr28 Ca4 Mn16 Fe16 O80",
"formula_reduced": "Sr7CaMn4(FeO5)4",
"formula_anonymous": "AB4C4D7E20",
"energy": -1083.38372227,
"energy_per_atom": -7.523498071319444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -965.63972227,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 143.7158721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.273000Z",
"spacegroup": 1
},
{
"id": "mp-1229178",
"created_at": "2022-09-04T14:42:42.479269Z",
"structure_string": "Al2 Co2 N2 F12\n1.0\n-3.492242 3.585145 4.987038\n3.492242 -3.585145 4.987038\n3.492242 3.585145 -4.987038\nAl Co N F\n2 2 2 12\ndirect\n0.000000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.625645 0.875645 0.750000 N\n0.374355 0.124355 0.250000 N\n0.324812 0.574812 0.750000 F\n0.946074 0.196074 0.750000 F\n0.304820 0.568862 0.127125 F\n0.941737 0.177695 0.372875 F\n0.941737 0.568862 0.764042 F\n0.304820 0.177695 0.735958 F\n0.675188 0.425188 0.250000 F\n0.053926 0.803926 0.250000 F\n0.695180 0.431138 0.872875 F\n0.058263 0.822305 0.627125 F\n0.058263 0.431138 0.235958 F\n0.695180 0.822305 0.264042 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Al",
"Co",
"N",
"F"
],
"chemical_system": "Al-Co-F-N",
"density": 2.844462530905168,
"density_atomic": 0.07207070658507617,
"volume": 249.75473188613498,
"volume_molar": 8.355878616079808,
"formula_full": "Al2 Co2 N2 F12",
"formula_reduced": "AlCoNF6",
"formula_anonymous": "ABCD6",
"energy": -98.74563756,
"energy_per_atom": -5.4858687533333335,
"energy_above_hull": null,
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"energy_uncorrected": -89.92563756,
"band_gap": 0.2140999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9681437,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.705000Z",
"spacegroup": 74
},
{
"id": "mp-1196921",
"created_at": "2022-09-04T14:42:41.650042Z",
"structure_string": "Mg20 Ta4 B12 O48\n1.0\n9.405462 0.000000 0.000000\n0.000000 9.453108 0.000000\n0.000000 0.000000 9.530272\nMg Ta B O\n20 4 12 48\ndirect\n0.426954 0.623543 0.584726 Mg\n0.073046 0.123543 0.915274 Mg\n0.573046 0.376457 0.084726 Mg\n0.926954 0.876457 0.415274 Mg\n0.573046 0.376457 0.415274 Mg\n0.926954 0.876457 0.084726 Mg\n0.426954 0.623543 0.915274 Mg\n0.073046 0.123543 0.584726 Mg\n0.319860 0.902256 0.076206 Mg\n0.180140 0.402256 0.423794 Mg\n0.680140 0.097744 0.576206 Mg\n0.819860 0.597744 0.923794 Mg\n0.680140 0.097744 0.923794 Mg\n0.819860 0.597744 0.576206 Mg\n0.319860 0.902256 0.423794 Mg\n0.180140 0.402256 0.076206 Mg\n0.809113 0.601878 0.250000 Mg\n0.690887 0.101878 0.250000 Mg\n0.190887 0.398122 0.750000 Mg\n0.309113 0.898122 0.750000 Mg\n0.414358 0.600693 0.250000 Ta\n0.085642 0.100693 0.250000 Ta\n0.585642 0.399307 0.750000 Ta\n0.914358 0.899307 0.750000 Ta\n0.128947 0.678350 0.250000 B\n0.371053 0.178350 0.250000 B\n0.871053 0.321650 0.750000 B\n0.628947 0.821650 0.750000 B\n0.126541 0.672832 0.588795 B\n0.373459 0.172832 0.911205 B\n0.873459 0.327168 0.088795 B\n0.626541 0.827168 0.411205 B\n0.873459 0.327168 0.411205 B\n0.626541 0.827168 0.088795 B\n0.126541 0.672832 0.911205 B\n0.373459 0.172832 0.588795 B\n0.159513 0.536386 0.250000 O\n0.340487 0.036386 0.250000 O\n0.840487 0.463614 0.750000 O\n0.659513 0.963614 0.750000 O\n0.996531 0.736727 0.250000 O\n0.503469 0.236727 0.250000 O\n0.003469 0.263273 0.750000 O\n0.496531 0.763273 0.750000 O\n0.254963 0.761378 0.250000 O\n0.245037 0.261378 0.250000 O\n0.745037 0.238622 0.750000 O\n0.754963 0.738622 0.750000 O\n0.129486 0.528751 0.588110 O\n0.370514 0.028751 0.911890 O\n0.870514 0.471249 0.088110 O\n0.629486 0.971249 0.411890 O\n0.870514 0.471249 0.411890 O\n0.629486 0.971249 0.088110 O\n0.129486 0.528751 0.911890 O\n0.370514 0.028751 0.588110 O\n0.250813 0.752191 0.582856 O\n0.249187 0.252191 0.917144 O\n0.749187 0.247809 0.082856 O\n0.750813 0.747809 0.417144 O\n0.749187 0.247809 0.417144 O\n0.750813 0.747809 0.082856 O\n0.250813 0.752191 0.917144 O\n0.249187 0.252191 0.582856 O\n0.492704 0.758028 0.094239 O\n0.007296 0.258028 0.405761 O\n0.507296 0.241972 0.594239 O\n0.992704 0.741972 0.905761 O\n0.507296 0.241972 0.905761 O\n0.992704 0.741972 0.594239 O\n0.492704 0.758028 0.405761 O\n0.007296 0.258028 0.094239 O\n0.895113 0.021475 0.250000 O\n0.604887 0.521475 0.250000 O\n0.104887 0.978525 0.750000 O\n0.395113 0.478525 0.750000 O\n0.118894 0.991535 0.084663 O\n0.381106 0.491535 0.415337 O\n0.881106 0.008465 0.584663 O\n0.618894 0.508465 0.915337 O\n0.881106 0.008465 0.915337 O\n0.618894 0.508465 0.584663 O\n0.118894 0.991535 0.415337 O\n0.381106 0.491535 0.084663 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
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"Ta",
"B",
"O"
],
"chemical_system": "B-Mg-O-Ta",
"density": 4.130248201149415,
"density_atomic": 0.09913322558385165,
"volume": 847.3445659139655,
"volume_molar": 6.074795533517855,
"formula_full": "Mg20 Ta4 B12 O48",
"formula_reduced": "Mg5Ta(BO4)3",
"formula_anonymous": "AB3C5D12",
"energy": -658.13440997,
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"updated_at": "2021-11-28T01:35:50.758000Z",
"spacegroup": 62
},
{
"id": "mp-1210906",
"created_at": "2022-09-04T14:42:41.676016Z",
"structure_string": "Na2 Mn1 Sb2\n1.0\n7.170212 0.000000 0.000000\n0.000000 7.170212 0.000000\n0.000000 0.000000 14.564347\nNa Mn Sb\n2 1 2\ndirect\n0.500000 0.500000 0.623620 Na\n0.500000 0.500000 0.376380 Na\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.172583 Sb\n0.500000 0.500000 0.827417 Sb\n",
"nsites": 5,
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"elements": [
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"Mn",
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],
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"density": 0.7638439101873771,
"density_atomic": 0.006677516866572626,
"volume": 748.7813359229078,
"volume_molar": 90.18533206777191,
"formula_full": "Na2 Mn1 Sb2",
"formula_reduced": "Na2MnSb2",
"formula_anonymous": "AB2C2",
"energy": -15.215566250000002,
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"energy_uncorrected": -14.831566249999998,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:51.622000Z",
"spacegroup": 123
},
{
"id": "mp-27186",
"created_at": "2022-09-04T14:42:41.678611Z",
"structure_string": "Mg4 V4 O12\n1.0\n0.000000 -0.000001 -5.307298\n8.002978 -5.127789 -0.000001\n-2.669660 -5.130900 -0.000001\nMg V O\n4 4 12\ndirect\n0.488548 0.212609 0.638000 Mg\n0.488549 0.712538 0.137934 Mg\n0.988548 0.787391 0.362000 Mg\n0.988548 0.287462 0.862067 Mg\n0.486977 0.535102 0.605276 V\n0.986977 0.464898 0.394724 V\n0.487210 0.035093 0.105299 V\n0.987211 0.964907 0.894701 V\n0.485024 0.117337 0.352276 O\n0.485000 0.617374 0.852058 O\n0.985025 0.882663 0.647724 O\n0.985000 0.382626 0.147942 O\n0.237720 0.119268 0.880174 O\n0.237643 0.619342 0.380028 O\n0.237609 0.380332 0.619009 O\n0.237722 0.880425 0.118912 O\n0.737720 0.880732 0.119826 O\n0.737643 0.380658 0.619972 O\n0.737608 0.619668 0.380991 O\n0.737722 0.119575 0.881088 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mg",
"V",
"O"
],
"chemical_system": "Mg-O-V",
"density": 2.8171139279738844,
"density_atomic": 0.06882671878416677,
"volume": 290.58482451731953,
"volume_molar": 8.749713579815987,
"formula_full": "Mg4 V4 O12",
"formula_reduced": "MgVO3",
"formula_anonymous": "ABC3",
"energy": -157.61155588,
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"energy_uncorrected": -142.56755588,
"band_gap": 2.478,
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"is_magnetic": true,
"total_magnetization": 4e-06,
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"updated_at": "2021-11-28T01:35:52.740000Z",
"spacegroup": 63
},
{
"id": "mp-1019078",
"created_at": "2022-09-04T14:42:41.679474Z",
"structure_string": "Re2 N4\n1.0\n2.957180 0.000000 0.000000\n0.000000 4.241629 0.000000\n0.000000 2.043652 4.556860\nRe N\n2 4\ndirect\n0.809964 0.500000 0.750000 Re\n0.190036 0.500000 0.250000 Re\n0.301791 0.176655 0.691684 N\n0.301791 0.823345 0.808316 N\n0.698209 0.823345 0.308316 N\n0.698209 0.176655 0.191684 N\n",
"nsites": 6,
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"elements": [
"Re",
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],
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"volume": 57.15788179696207,
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"formula_full": "Re2 N4",
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"energy": -57.86260446,
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"spacegroup": 13
},
{
"id": "mp-1518897",
"created_at": "2022-09-04T14:42:41.689900Z",
"structure_string": "Sr1 Ca1 Eu1 Mn1 O6\n1.0\n0.000000 -4.077106 -4.077106\n4.077106 0.000000 -4.077106\n4.077106 -4.077106 -0.000000\nSr Ca Eu Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Ca\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Mn\n0.730955 0.269045 0.269045 O\n0.269045 0.730955 0.730955 O\n0.730955 0.269045 0.730955 O\n0.269045 0.730955 0.269045 O\n0.730955 0.730955 0.269045 O\n0.269045 0.269045 0.730955 O\n",
"nsites": 10,
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"elements": [
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"Eu",
"Mn",
"O"
],
"chemical_system": "Ca-Eu-Mn-O-Sr",
"density": 5.2751344540481755,
"density_atomic": 0.07377581164466435,
"volume": 135.54578088770137,
"volume_molar": 8.162757719298554,
"formula_full": "Sr1 Ca1 Eu1 Mn1 O6",
"formula_reduced": "SrCaEuMnO6",
"formula_anonymous": "ABCDE6",
"energy": -78.19616865,
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