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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=12091",
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"results": [
{
"id": "mp-1176833",
"created_at": "2022-09-04T14:45:27.525949Z",
"structure_string": "Li8 Mn1 Fe7 B8 O24\n1.0\n5.223678 0.000000 0.000000\n-0.059733 8.166509 0.000000\n-0.121393 -2.660312 11.660056\nLi Mn Fe B O\n8 1 7 8 24\ndirect\n0.348466 0.719751 0.022363 Li\n0.151401 0.780836 0.227926 Li\n0.850837 0.219410 0.273679 Li\n0.347661 0.720815 0.522118 Li\n0.650298 0.280414 0.476998 Li\n0.150959 0.784154 0.726593 Li\n0.849263 0.217690 0.771417 Li\n0.646784 0.279565 0.977700 Li\n0.831956 0.578730 0.908331 Mn\n0.169064 0.423478 0.093513 Fe\n0.328508 0.076784 0.156463 Fe\n0.662058 0.921147 0.342432 Fe\n0.837564 0.578502 0.407902 Fe\n0.169680 0.422999 0.592623 Fe\n0.338159 0.080367 0.658988 Fe\n0.675669 0.922049 0.841106 Fe\n0.826470 0.908366 0.084223 B\n0.673617 0.594325 0.168164 B\n0.330117 0.406274 0.332926 B\n0.170528 0.094205 0.418125 B\n0.829130 0.904369 0.581319 B\n0.670390 0.593727 0.666152 B\n0.329929 0.402159 0.832487 B\n0.171182 0.094612 0.916840 B\n0.088821 0.882652 0.088048 O\n0.313119 0.189349 0.008085 O\n0.792651 0.479460 0.080608 O\n0.411036 0.617392 0.162550 O\n0.819166 0.690524 0.257338 O\n0.292237 0.979249 0.331107 O\n0.708280 0.021584 0.171458 O\n0.185183 0.309986 0.242594 O\n0.590566 0.383355 0.338786 O\n0.207622 0.521036 0.419359 O\n0.681960 0.808750 0.491887 O\n0.909742 0.117680 0.411967 O\n0.089695 0.881902 0.587426 O\n0.316392 0.189840 0.508041 O\n0.792219 0.479412 0.579971 O\n0.408341 0.616657 0.661536 O\n0.813699 0.690894 0.756086 O\n0.291933 0.982650 0.829292 O\n0.706928 0.018753 0.668657 O\n0.179245 0.310296 0.742662 O\n0.590082 0.374892 0.835638 O\n0.214988 0.517581 0.920962 O\n0.679663 0.813593 0.993738 O\n0.906742 0.117787 0.911811 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.244418975702172,
"density_atomic": 0.09650009879991733,
"volume": 497.4088171611397,
"volume_molar": 6.240553983769765,
"formula_full": "Li8 Mn1 Fe7 B8 O24",
"formula_reduced": "Li8MnFe7(BO3)8",
"formula_anonymous": "AB7C8D8E24",
"energy": -369.04525308,
"energy_per_atom": -7.6884427725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -335.09725308,
"band_gap": 3.3205000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.9711024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.874000Z",
"spacegroup": 1
},
{
"id": "mp-774825",
"created_at": "2022-09-04T14:45:27.526777Z",
"structure_string": "Li8 Nb6 Co6 Te4 O32\n1.0\n-3.055127 5.284920 -0.001782\n-9.268251 -5.344195 0.084856\n3.037554 5.271293 10.472282\nLi Nb Co Te O\n8 6 6 4 32\ndirect\n0.546484 0.788737 0.906520 Li\n0.046520 0.288718 0.906530 Li\n0.002267 0.997604 0.995952 Li\n0.502155 0.497597 0.995939 Li\n0.258030 0.735737 0.484153 Li\n0.758076 0.235750 0.484153 Li\n0.299870 0.363136 0.400528 Li\n0.799910 0.863124 0.400518 Li\n0.882691 0.298210 0.234739 Nb\n0.382711 0.798209 0.234747 Nb\n0.387911 0.456899 0.718543 Nb\n0.887936 0.956853 0.718537 Nb\n0.891993 0.456988 0.719101 Nb\n0.392001 0.956890 0.719077 Nb\n0.145290 0.668343 0.710408 Co\n0.645274 0.168315 0.710431 Co\n0.136563 0.520883 0.214615 Co\n0.636570 0.020978 0.214571 Co\n0.648684 0.520957 0.214686 Co\n0.148768 0.020951 0.214722 Co\n0.752441 0.611418 0.495616 Te\n0.252442 0.111436 0.495610 Te\n0.490656 0.181393 0.018321 Te\n0.990695 0.681400 0.018362 Te\n0.824475 0.658634 0.351575 O\n0.324492 0.158649 0.351548 O\n0.945486 0.376658 0.107663 O\n0.445016 0.876823 0.107721 O\n0.850555 0.155468 0.299544 O\n0.350185 0.655551 0.299621 O\n0.596062 0.405110 0.808555 O\n0.096048 0.905096 0.808561 O\n0.449763 0.385348 0.100735 O\n0.949880 0.885311 0.100836 O\n0.697890 0.446706 0.604322 O\n0.197885 0.946693 0.604316 O\n0.199875 0.450207 0.597403 O\n0.699872 0.950183 0.597405 O\n0.091161 0.421842 0.818524 O\n0.591157 0.921822 0.818527 O\n0.954789 0.726766 0.589854 O\n0.454745 0.226806 0.589844 O\n0.455455 0.726290 0.589948 O\n0.955703 0.226340 0.589880 O\n0.066222 0.412008 0.333228 O\n0.566537 0.911897 0.333102 O\n0.601192 0.412782 0.333827 O\n0.101277 0.912789 0.333861 O\n0.347187 0.649651 0.826967 O\n0.847106 0.149621 0.826989 O\n0.825867 0.649749 0.827074 O\n0.325861 0.149706 0.827044 O\n0.697086 0.138091 0.102613 O\n0.197147 0.638151 0.102592 O\n0.200413 0.138305 0.102809 O\n0.700433 0.638256 0.102811 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Li",
"Nb",
"Co",
"Te",
"O"
],
"chemical_system": "Co-Li-Nb-O-Te",
"density": 4.809397249371113,
"density_atomic": 0.08154672677166626,
"volume": 686.7228424361164,
"volume_molar": 7.3848957504599895,
"formula_full": "Li8 Nb6 Co6 Te4 O32",
"formula_reduced": "Li4Nb3Co3(TeO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -411.26114169,
"energy_per_atom": -7.3439489587499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.44914169,
"band_gap": 0.7834999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9988204,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.881000Z",
"spacegroup": 8
},
{
"id": "mp-975596",
"created_at": "2022-09-04T14:45:27.528325Z",
"structure_string": "Pu1 Ir1 O3\n1.0\n4.134388 0.000000 0.000000\n0.000000 4.134388 0.000000\n0.000000 0.000000 4.134388\nPu Ir O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Pu\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Pu",
"Ir",
"O"
],
"chemical_system": "Ir-O-Pu",
"density": 11.377682787854042,
"density_atomic": 0.07075160723451537,
"volume": 70.66977267988912,
"volume_molar": 8.511666371109895,
"formula_full": "Pu1 Ir1 O3",
"formula_reduced": "PuIrO3",
"formula_anonymous": "ABC3",
"energy": -43.80612632,
"energy_per_atom": -8.761225264,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.74512632,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0073069,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.751000Z",
"spacegroup": 221
},
{
"id": "mp-31909",
"created_at": "2022-09-04T14:45:27.528949Z",
"structure_string": "Ta8 Mn12 O32\n1.0\n-5.706106 5.706106 4.973795\n5.706106 -5.706106 4.973795\n5.706106 5.706106 -4.973795\nTa Mn O\n8 12 32\ndirect\n0.808535 0.428381 0.227925 Ta\n0.678381 0.950455 0.119845 Ta\n0.830610 0.558535 0.880155 Ta\n0.200455 0.580610 0.772075 Ta\n0.441465 0.321619 0.272075 Ta\n0.571619 0.799545 0.380155 Ta\n0.419390 0.191465 0.619845 Ta\n0.049545 0.169390 0.727925 Ta\n0.500000 0.500000 0.000000 Mn\n0.750000 0.250000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.250000 0.750000 0.500000 Mn\n0.265255 0.856964 0.182529 Mn\n0.106964 0.424435 0.091709 Mn\n0.332726 0.015255 0.908291 Mn\n0.674435 0.082726 0.817471 Mn\n0.984745 0.893036 0.317471 Mn\n0.143036 0.325565 0.408291 Mn\n0.917274 0.734745 0.591709 Mn\n0.575565 0.667274 0.682529 Mn\n0.829219 0.445907 0.034157 O\n0.695907 0.161749 0.116688 O\n0.045061 0.579219 0.883312 O\n0.411749 0.795061 0.965843 O\n0.420781 0.304093 0.465843 O\n0.554093 0.588251 0.383312 O\n0.204939 0.170781 0.616688 O\n0.838251 0.954939 0.534157 O\n0.932900 0.066792 0.258775 O\n0.316792 0.558017 0.633892 O\n0.924125 0.682900 0.366108 O\n0.808017 0.674125 0.741225 O\n0.317100 0.683208 0.241225 O\n0.933208 0.191983 0.866108 O\n0.325875 0.067100 0.133892 O\n0.441983 0.075875 0.758775 O\n0.540565 0.355433 0.108975 O\n0.605433 0.996458 0.314868 O\n0.681590 0.290565 0.685132 O\n0.246458 0.431590 0.891025 O\n0.105446 0.028462 0.818703 O\n0.278462 0.959760 0.423016 O\n0.536744 0.855446 0.576984 O\n0.209760 0.286744 0.181297 O\n0.144554 0.721538 0.681297 O\n0.971538 0.790240 0.076984 O\n0.713256 0.894554 0.923016 O\n0.040240 0.463256 0.318703 O\n0.003542 0.318410 0.608975 O\n0.568410 0.459435 0.814868 O\n0.644567 0.753542 0.185132 O\n0.709435 0.394567 0.391025 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ta",
"Mn",
"O"
],
"chemical_system": "Mn-O-Ta",
"density": 6.71316414754598,
"density_atomic": 0.08027416571750016,
"volume": 647.7800116042033,
"volume_molar": 7.50196617575951,
"formula_full": "Ta8 Mn12 O32",
"formula_reduced": "Ta2Mn3O8",
"formula_anonymous": "A2B3C8",
"energy": -506.06278416,
"energy_per_atom": -9.731976618461537,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -464.06278416,
"band_gap": 2.3188000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.0002803,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.983000Z",
"spacegroup": 88
},
{
"id": "mp-527",
"created_at": "2022-09-04T14:45:27.532789Z",
"structure_string": "Ba1 Cd1\n1.0\n4.279698 0.000000 0.000000\n0.000000 4.279698 0.000000\n0.000000 0.000000 4.279698\nBa Cd\n1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ba",
"Cd"
],
"chemical_system": "Ba-Cd",
"density": 5.290471211624134,
"density_atomic": 0.02551470928263893,
"volume": 78.3861567006318,
"volume_molar": 23.602623464331096,
"formula_full": "Ba1 Cd1",
"formula_reduced": "BaCd",
"formula_anonymous": "AB",
"energy": -3.49740878,
"energy_per_atom": -1.74870439,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -3.49740878,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.060000Z",
"spacegroup": 221
},
{
"id": "mp-1247704",
"created_at": "2022-09-04T14:45:27.532844Z",
"structure_string": "Ca32 Mn28 Cr4 O84\n1.0\n10.967618 -0.051564 -0.166400\n-0.067344 15.435192 0.015687\n-0.160977 0.013332 10.971595\nCa Mn Cr O\n32 28 4 84\ndirect\n0.997082 0.107415 0.511578 Ca\n0.997671 0.111890 0.007019 Ca\n0.010371 0.623708 0.510977 Ca\n0.016362 0.622156 0.991803 Ca\n0.543170 0.125641 0.477110 Ca\n0.545161 0.128843 0.988128 Ca\n0.528462 0.629239 0.511983 Ca\n0.532440 0.621956 0.973378 Ca\n0.511897 0.386719 0.985193 Ca\n0.495447 0.379896 0.511907 Ca\n0.517453 0.860857 0.981804 Ca\n0.491291 0.868890 0.511424 Ca\n0.964439 0.386366 0.005585 Ca\n0.960460 0.387742 0.502542 Ca\n0.956340 0.880558 0.002047 Ca\n0.968565 0.872538 0.509744 Ca\n0.233217 0.393229 0.251741 Ca\n0.236077 0.403856 0.770218 Ca\n0.229354 0.889244 0.270679 Ca\n0.222025 0.873266 0.734705 Ca\n0.748718 0.379806 0.247659 Ca\n0.732955 0.384052 0.752910 Ca\n0.758990 0.869302 0.254266 Ca\n0.736739 0.867236 0.749004 Ca\n0.226654 0.118777 0.240816 Ca\n0.221546 0.111602 0.734760 Ca\n0.238091 0.625713 0.261627 Ca\n0.265865 0.631181 0.740409 Ca\n0.782053 0.116018 0.255144 Ca\n0.781282 0.122565 0.753277 Ca\n0.782892 0.622158 0.254082 Ca\n0.773121 0.623469 0.757242 Ca\n0.993593 0.993653 0.756374 Mn\n0.001361 0.501324 0.253065 Mn\n0.996820 0.499877 0.754478 Mn\n0.504467 0.984971 0.233185 Mn\n0.507140 0.995595 0.736229 Mn\n0.506038 0.490856 0.244395 Mn\n0.496016 0.501142 0.748777 Mn\n0.239735 0.003348 0.511507 Mn\n0.252600 0.515869 0.012208 Mn\n0.238040 0.496232 0.510094 Mn\n0.742258 0.001320 0.997089 Mn\n0.745695 0.997857 0.496374 Mn\n0.751507 0.503033 0.001401 Mn\n0.744307 0.503019 0.501348 Mn\n0.265689 0.244493 0.447919 Mn\n0.260796 0.756324 0.979084 Mn\n0.248995 0.751889 0.498221 Mn\n0.757015 0.249076 0.003708 Mn\n0.751400 0.250540 0.503537 Mn\n0.753951 0.746154 0.000489 Mn\n0.752744 0.746114 0.504797 Mn\n0.992965 0.256664 0.762402 Mn\n0.998296 0.750961 0.262609 Mn\n0.997700 0.750459 0.750125 Mn\n0.516518 0.253054 0.252259 Mn\n0.509417 0.247514 0.751396 Mn\n0.519166 0.749364 0.261980 Mn\n0.503454 0.747350 0.747403 Mn\n0.995394 0.997109 0.254093 Cr\n0.238270 0.995273 0.016623 Cr\n0.268764 0.232849 0.946664 Cr\n0.992226 0.253043 0.267022 Cr\n0.099640 0.770833 0.608826 O\n0.588663 0.262925 0.095585 O\n0.569656 0.250999 0.586950 O\n0.595681 0.755239 0.107719 O\n0.603198 0.762055 0.600064 O\n0.400893 0.187534 0.342154 O\n0.391138 0.180748 0.857447 O\n0.406547 0.696924 0.360268 O\n0.408094 0.731035 0.895566 O\n0.927291 0.235550 0.413176 O\n0.908792 0.235218 0.920604 O\n0.893929 0.729067 0.407737 O\n0.898410 0.733186 0.900922 O\n0.160154 0.253968 0.283361 O\n0.172884 0.250715 0.810840 O\n0.160490 0.749095 0.337277 O\n0.145350 0.738095 0.850668 O\n0.659802 0.223443 0.344222 O\n0.657241 0.226693 0.856391 O\n0.659215 0.722161 0.352656 O\n0.649281 0.728022 0.854225 O\n0.355200 0.766367 0.641791 O\n0.865793 0.275270 0.153238 O\n0.855422 0.277614 0.652769 O\n0.866308 0.770847 0.141555 O\n0.851407 0.770349 0.647700 O\n0.354120 0.510754 0.166493 O\n0.352475 0.487787 0.643833 O\n0.347480 0.008389 0.166810 O\n0.346526 0.001925 0.658621 O\n0.858248 0.483203 0.146020 O\n0.854521 0.479436 0.645704 O\n0.845369 0.979371 0.142632 O\n0.848833 0.978846 0.647245 O\n0.148193 0.013418 0.361252 O\n0.149475 0.008645 0.862625 O\n0.149126 0.511616 0.357128 O\n0.149117 0.524876 0.862756 O\n0.632422 0.022580 0.342269 O\n0.634995 0.032081 0.851290 O\n0.623765 0.527654 0.362469 O\n0.642111 0.516279 0.856764 O\n0.391358 0.509727 0.905643 O\n0.886785 0.014855 0.393437 O\n0.887037 0.014539 0.895772 O\n0.893244 0.521005 0.389514 O\n0.893024 0.516327 0.897839 O\n0.110961 0.476902 0.107234 O\n0.098523 0.474765 0.618473 O\n0.099327 0.972379 0.109858 O\n0.095634 0.980700 0.618777 O\n0.609801 0.489250 0.105945 O\n0.601092 0.485877 0.611656 O\n0.586337 0.992065 0.080542 O\n0.593747 0.993824 0.582032 O\n0.001728 0.380146 0.294268 O\n0.015502 0.378265 0.799814 O\n0.000857 0.872414 0.294085 O\n0.003088 0.873264 0.794731 O\n0.473103 0.374559 0.293462 O\n0.490176 0.374634 0.774018 O\n0.473063 0.870574 0.291327 O\n0.515344 0.871278 0.773695 O\n0.484935 0.623775 0.719868 O\n0.998199 0.127783 0.217691 O\n0.999200 0.129892 0.724521 O\n0.006614 0.627576 0.213587 O\n0.988839 0.624476 0.718862 O\n0.218586 0.137288 0.030363 O\n0.220673 0.132942 0.529105 O\n0.230361 0.651704 0.055589 O\n0.232632 0.623458 0.525927 O\n0.750388 0.125981 0.044199 O\n0.754615 0.124821 0.536402 O\n0.746980 0.624421 0.038337 O\n0.744331 0.624430 0.545599 O\n0.278304 0.372249 0.472627 O\n0.302446 0.331935 0.016260 O\n0.279863 0.883863 0.474603 O\n0.296646 0.878188 0.994831 O\n0.742403 0.377436 0.461468 O\n0.747553 0.375437 0.969562 O\n0.746729 0.872226 0.463239 O\n0.739893 0.874336 0.965614 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 3.910301622496516,
"density_atomic": 0.07970281572616374,
"volume": 1856.8980110876635,
"volume_molar": 7.555744053874291,
"formula_full": "Ca32 Mn28 Cr4 O84",
"formula_reduced": "Ca8Mn7CrO21",
"formula_anonymous": "AB7C8D21",
"energy": -1150.52418456,
"energy_per_atom": -7.773812057837839,
"energy_above_hull": null,
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