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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=12108",
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"results": [
{
"id": "mp-1076090",
"created_at": "2022-09-04T14:48:08.234056Z",
"structure_string": "Ba4 Sr28 Fe32 O80\n1.0\n-0.002613 0.017978 11.248567\n11.582197 -0.007322 -0.002722\n-5.799755 15.781802 -5.597628\nBa Sr Fe O\n4 28 32 80\ndirect\n0.307863 0.063090 0.114060 Ba\n0.307865 0.562362 0.113636 Ba\n0.807423 0.063537 0.114050 Ba\n0.056407 0.801201 0.113298 Ba\n0.305803 0.064238 0.608799 Sr\n0.305631 0.563859 0.608560 Sr\n0.805685 0.063991 0.608439 Sr\n0.805717 0.561797 0.108395 Sr\n0.805652 0.563821 0.608371 Sr\n0.198128 0.437382 0.392321 Sr\n0.197545 0.435318 0.890449 Sr\n0.197896 0.936751 0.393382 Sr\n0.197421 0.935999 0.890183 Sr\n0.697267 0.436524 0.391588 Sr\n0.696319 0.434933 0.890229 Sr\n0.697501 0.936526 0.391872 Sr\n0.696119 0.936195 0.890381 Sr\n0.054591 0.296451 0.107388 Sr\n0.055804 0.294698 0.608815 Sr\n0.055597 0.794709 0.608533 Sr\n0.555138 0.295829 0.107559 Sr\n0.555898 0.294664 0.608900 Sr\n0.557065 0.794233 0.107916 Sr\n0.555899 0.794843 0.608856 Sr\n0.448217 0.206826 0.394547 Sr\n0.447709 0.205177 0.890246 Sr\n0.448952 0.706232 0.394287 Sr\n0.447316 0.704110 0.890075 Sr\n0.948653 0.207055 0.393774 Sr\n0.946113 0.204972 0.889870 Sr\n0.947976 0.705653 0.392743 Sr\n0.946226 0.703894 0.889993 Sr\n0.999354 0.997252 0.992193 Fe\n0.003770 0.999686 0.500111 Fe\n0.000258 0.497054 0.995580 Fe\n0.004107 0.500258 0.500250 Fe\n0.500550 0.997496 0.994733 Fe\n0.504396 0.999684 0.500137 Fe\n0.503268 0.498370 0.997092 Fe\n0.504281 0.499935 0.500359 Fe\n0.251743 0.247943 0.995790 Fe\n0.254084 0.250661 0.500184 Fe\n0.251669 0.747106 0.994019 Fe\n0.254173 0.750206 0.500549 Fe\n0.752917 0.250129 0.998139 Fe\n0.754303 0.250220 0.499893 Fe\n0.749760 0.746159 0.994582 Fe\n0.754420 0.750167 0.499868 Fe\n0.112351 0.094916 0.254642 Fe\n0.107362 0.089267 0.749287 Fe\n0.105782 0.587793 0.250912 Fe\n0.107330 0.588899 0.749136 Fe\n0.611952 0.091816 0.252751 Fe\n0.607488 0.089628 0.749568 Fe\n0.612820 0.590544 0.252333 Fe\n0.606947 0.588773 0.749086 Fe\n0.359573 0.410309 0.252426 Fe\n0.357502 0.410120 0.749494 Fe\n0.365060 0.911445 0.254437 Fe\n0.357213 0.910334 0.749251 Fe\n0.858017 0.412188 0.250542 Fe\n0.857204 0.410088 0.749298 Fe\n0.858052 0.907100 0.252482 Fe\n0.856872 0.910456 0.748875 Fe\n0.124443 0.122091 0.491807 O\n0.121176 0.121837 0.988727 O\n0.124494 0.622078 0.491678 O\n0.121615 0.619794 0.987291 O\n0.624673 0.122062 0.491842 O\n0.621256 0.122359 0.989126 O\n0.624559 0.621846 0.491737 O\n0.623266 0.620311 0.990250 O\n0.128043 0.373498 0.003607 O\n0.132937 0.378817 0.509432 O\n0.128400 0.874972 0.001185 O\n0.133367 0.878221 0.509421 O\n0.632352 0.378499 0.007527 O\n0.633340 0.378420 0.509297 O\n0.628024 0.873928 0.004498 O\n0.633766 0.878406 0.509735 O\n0.374482 0.119475 0.491974 O\n0.373111 0.118915 0.988590 O\n0.374397 0.619636 0.491832 O\n0.374366 0.619230 0.989316 O\n0.874474 0.119478 0.491779 O\n0.873487 0.119995 0.988727 O\n0.874474 0.619345 0.491689 O\n0.869920 0.616011 0.988267 O\n0.382843 0.376689 0.004279 O\n0.383744 0.381775 0.510401 O\n0.382078 0.876389 0.003800 O\n0.382938 0.880935 0.509681 O\n0.880934 0.379083 0.006023 O\n0.883514 0.381377 0.509594 O\n0.877905 0.877229 0.001524 O\n0.883438 0.881162 0.509845 O\n0.076650 0.097212 0.143527 O\n0.081575 0.096428 0.640392 O\n0.072835 0.586420 0.139270 O\n0.081578 0.596453 0.640336 O\n0.576335 0.098253 0.142524 O\n0.581617 0.096437 0.640529 O\n0.582770 0.595911 0.142188 O\n0.581632 0.596530 0.640383 O\n0.440654 0.401298 0.361009 O\n0.441367 0.404087 0.858660 O\n0.444622 0.900754 0.362493 O\n0.440588 0.904092 0.858534 O\n0.941465 0.403589 0.359358 O\n0.939602 0.403369 0.858376 O\n0.940712 0.901261 0.361671 O\n0.940081 0.904308 0.858137 O\n0.331639 0.305569 0.139648 O\n0.331411 0.294060 0.640459 O\n0.333733 0.805840 0.141416 O\n0.331432 0.793935 0.640327 O\n0.831119 0.303625 0.138914 O\n0.831485 0.294037 0.640328 O\n0.824392 0.795288 0.140792 O\n0.831496 0.793873 0.640302 O\n0.194018 0.211894 0.363042 O\n0.190676 0.204917 0.858354 O\n0.191173 0.705675 0.359246 O\n0.191395 0.704756 0.858129 O\n0.696284 0.208331 0.361581 O\n0.689897 0.205455 0.858650 O\n0.695667 0.707638 0.361312 O\n0.688989 0.704403 0.858494 O\n0.449421 0.059946 0.260953 O\n0.436706 0.058119 0.749264 O\n0.448413 0.558236 0.260009 O\n0.436472 0.557910 0.748974 O\n0.948313 0.054075 0.259383 O\n0.936692 0.058218 0.749139 O\n0.935497 0.561793 0.252054 O\n0.936802 0.558016 0.749173 O\n0.187764 0.440911 0.250808 O\n0.186818 0.441094 0.749567 O\n0.200402 0.953395 0.259138 O\n0.186701 0.941140 0.749250 O\n0.687532 0.440052 0.250394 O\n0.686696 0.441206 0.749459 O\n0.688420 0.942120 0.250532 O\n0.686671 0.941338 0.749527 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Sr",
"density": 4.900308684627221,
"density_atomic": 0.0700119975321882,
"volume": 2056.7903370246736,
"volume_molar": 8.601583974562795,
"formula_full": "Ba4 Sr28 Fe32 O80",
"formula_reduced": "BaSr7(Fe2O5)4",
"formula_anonymous": "AB7C8D20",
"energy": -1061.01569628,
"energy_per_atom": -7.368164557499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -933.86369628,
"band_gap": 0.7341000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 159.7030113,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.155000Z",
"spacegroup": 1
},
{
"id": "mp-728793",
"created_at": "2022-09-04T14:46:09.629406Z",
"structure_string": "Mn2 H60 C16 N52 O36\n1.0\n9.571633 0.000000 0.000000\n-3.227882 12.674210 0.000000\n-3.558342 -5.166530 13.246710\nMn H C N O\n2 60 16 52 36\ndirect\n0.730510 0.667875 0.866277 Mn\n0.269490 0.332125 0.133723 Mn\n0.985390 0.725763 0.832550 H\n0.014610 0.274237 0.167450 H\n0.084006 0.671184 0.710675 H\n0.915994 0.328816 0.289325 H\n0.965476 0.568109 0.594929 H\n0.034524 0.431891 0.405071 H\n0.729033 0.468468 0.571484 H\n0.270967 0.531532 0.428516 H\n0.472256 0.514993 0.749100 H\n0.527744 0.485007 0.250900 H\n0.365660 0.399014 0.590520 H\n0.634340 0.600986 0.409480 H\n0.482197 0.375370 0.515057 H\n0.517803 0.624630 0.484943 H\n0.812278 0.491706 0.881633 H\n0.187722 0.508294 0.118367 H\n0.886362 0.433552 0.014052 H\n0.113638 0.566448 0.985948 H\n0.855299 0.495934 0.126204 H\n0.144701 0.504066 0.873796 H\n0.746843 0.624729 0.143649 H\n0.253157 0.375271 0.856351 H\n0.479382 0.670246 0.911678 H\n0.520618 0.329754 0.088322 H\n0.448640 0.715226 0.065155 H\n0.551360 0.284774 0.934845 H\n0.548856 0.673318 0.155837 H\n0.451144 0.326682 0.844163 H\n0.608906 0.766840 0.754122 H\n0.391094 0.233160 0.245878 H\n0.505290 0.908082 0.794015 H\n0.494710 0.091918 0.205985 H\n0.593415 0.019167 0.912255 H\n0.406585 0.980833 0.087745 H\n0.753114 0.996549 0.037033 H\n0.246886 0.003451 0.962967 H\n0.988157 0.780137 0.014547 H\n0.011843 0.219863 0.985453 H\n0.072188 0.944947 0.150208 H\n0.927812 0.055053 0.849792 H\n0.979708 0.040933 0.151086 H\n0.020292 0.959067 0.848914 H\n0.986872 0.160205 0.403339 H\n0.013128 0.839795 0.596661 H\n0.809499 0.176735 0.397283 H\n0.190501 0.823265 0.602717 H\n0.138945 0.154030 0.545125 H\n0.861055 0.845970 0.454875 H\n0.078923 0.143631 0.647576 H\n0.921077 0.856369 0.352424 H\n0.846021 0.174207 0.647994 H\n0.153979 0.825793 0.352006 H\n0.475070 0.074622 0.396812 H\n0.524930 0.925378 0.603188 H\n0.624033 0.018635 0.387392 H\n0.375967 0.981365 0.612608 H\n0.478608 0.174306 0.556434 H\n0.521392 0.825694 0.443566 H\n0.655207 0.240461 0.659724 H\n0.344793 0.759539 0.340276 H\n0.862172 0.604553 0.702107 C\n0.137828 0.395447 0.297893 C\n0.590831 0.496381 0.657841 C\n0.409169 0.503619 0.342159 C\n0.796126 0.559416 0.014988 C\n0.203874 0.440584 0.985012 C\n0.610276 0.653331 0.028778 C\n0.389724 0.346669 0.971222 C\n0.882847 0.893032 0.027639 C\n0.117153 0.106968 0.972361 C\n0.669189 0.881236 0.891530 C\n0.330811 0.118764 0.108470 C\n0.921904 0.153073 0.524738 C\n0.078096 0.846927 0.475262 C\n0.660688 0.139632 0.525369 C\n0.339312 0.860368 0.474631 C\n0.878740 0.664835 0.795299 N\n0.121260 0.335165 0.204701 N\n0.976033 0.621051 0.663972 N\n0.023967 0.378949 0.336028 N\n0.725696 0.522646 0.637914 N\n0.274304 0.477354 0.362086 N\n0.578510 0.549732 0.744818 N\n0.421490 0.450268 0.255182 N\n0.472336 0.411994 0.583988 N\n0.527664 0.588006 0.416012 N\n0.787853 0.557701 0.923681 N\n0.212147 0.442299 0.076319 N\n0.863833 0.498853 0.058781 N\n0.136167 0.501147 0.941219 N\n0.734744 0.627051 0.072050 N\n0.265256 0.372949 0.927950 N\n0.579972 0.655811 0.937277 N\n0.420028 0.344189 0.062723 N\n0.519659 0.672360 0.084142 N\n0.480341 0.327640 0.915858 N\n0.669147 0.786245 0.828640 N\n0.330853 0.213755 0.171360 N\n0.588259 0.943249 0.863048 N\n0.411741 0.056751 0.136952 N\n0.757284 0.921882 0.992081 N\n0.242716 0.078118 0.007919 N\n0.890276 0.793636 0.981253 N\n0.109724 0.206364 0.018747 N\n0.997269 0.971854 0.108994 N\n0.002731 0.028146 0.891006 N\n0.899088 0.156740 0.433143 N\n0.100912 0.843260 0.566857 N\n0.054523 0.150505 0.577183 N\n0.945477 0.849495 0.422817 N\n0.811416 0.152149 0.570155 N\n0.188584 0.847851 0.429845 N\n0.586868 0.079383 0.428241 N\n0.413132 0.920617 0.571759 N\n0.593548 0.189328 0.585348 N\n0.406452 0.810672 0.414652 N\n0.288006 0.790087 0.920464 N\n0.711994 0.209913 0.079536 N\n0.344726 0.686607 0.603098 N\n0.655274 0.313393 0.396902 N\n0.166553 0.416962 0.689085 N\n0.833447 0.583038 0.310915 N\n0.224188 0.117681 0.372214 N\n0.775812 0.882319 0.627786 N\n0.831665 0.263146 0.833493 N\n0.168335 0.736854 0.166507 N\n0.728418 0.922227 0.257046 N\n0.271582 0.077773 0.742954 N\n0.269873 0.691965 0.862853 O\n0.730127 0.308035 0.137147 O\n0.402983 0.841258 0.000841 O\n0.597017 0.158742 0.999159 O\n0.190133 0.837618 0.897728 O\n0.809867 0.162382 0.102272 O\n0.324340 0.751534 0.676981 O\n0.675660 0.248466 0.323019 O\n0.231629 0.624290 0.523530 O\n0.768371 0.375710 0.476470 O\n0.478966 0.685388 0.607855 O\n0.521034 0.314612 0.392145 O\n0.289939 0.421658 0.753952 O\n0.710061 0.578342 0.246048 O\n0.047415 0.407659 0.712283 O\n0.952585 0.592341 0.287717 O\n0.170885 0.422148 0.605327 O\n0.829115 0.577852 0.394673 O\n0.287134 0.063607 0.319302 O\n0.712866 0.936393 0.680698 O\n0.114745 0.145470 0.331018 O\n0.885255 0.854530 0.668982 O\n0.271291 0.144417 0.468201 O\n0.728709 0.855583 0.531799 O\n0.758078 0.318086 0.794929 O\n0.241922 0.681914 0.205071 O\n0.871351 0.189433 0.779574 O\n0.128649 0.810567 0.220426 O\n0.865262 0.282663 0.927647 O\n0.134738 0.717337 0.072353 O\n0.826860 0.876378 0.239387 O\n0.173140 0.123622 0.760613 O\n0.664376 0.900637 0.320119 O\n0.335624 0.099363 0.679881 O\n0.694729 0.987389 0.213750 O\n0.305271 0.012611 0.786250 O\n",
"nsites": 166,
"nelements": 5,
"elements": [
"Mn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mn-N-O",
"density": 1.7223871578635055,
"density_atomic": 0.10329828761675613,
"volume": 1606.9966291781293,
"volume_molar": 5.8298553625037455,
"formula_full": "Mn2 H60 C16 N52 O36",
"formula_reduced": "MnH30C8(N13O9)2",
"formula_anonymous": "AB8C18D26E30",
"energy": -1061.05656217,
"energy_per_atom": -6.391907001024096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1032.98856217,
"band_gap": 1.6095,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9792677,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.752000Z",
"spacegroup": 2
},
{
"id": "mp-1020060",
"created_at": "2022-09-04T14:47:37.229888Z",
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{
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{
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"updated_at": "2021-11-28T01:37:51.159000Z",
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},
{
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},
{
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}