HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=10203",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=10201",
"results": [
{
"id": "mp-31002",
"created_at": "2022-09-04T14:42:41.621295Z",
"structure_string": "Rb2 Te5\n1.0\n4.704425 5.848207 0.000000\n-4.704425 5.848207 0.000000\n0.000000 2.784592 5.219541\nRb Te\n2 5\ndirect\n0.315921 0.315921 0.358610 Rb\n0.684079 0.684079 0.641390 Rb\n0.000000 0.000000 0.000000 Te\n0.856913 0.328305 0.235781 Te\n0.671695 0.143087 0.764219 Te\n0.143087 0.671695 0.764219 Te\n0.328305 0.856913 0.235781 Te\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Rb",
"Te"
],
"chemical_system": "Rb-Te",
"density": 4.677043954735576,
"density_atomic": 0.024372857285673608,
"volume": 287.2047342645627,
"volume_molar": 24.70839052399417,
"formula_full": "Rb2 Te5",
"formula_reduced": "Rb2Te5",
"formula_anonymous": "A2B5",
"energy": -23.56499419,
"energy_per_atom": -3.3664277414285713,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.45499419,
"band_gap": 0.2365000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008885,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.702000Z",
"spacegroup": 12
},
{
"id": "mp-641945",
"created_at": "2022-09-04T14:42:41.645367Z",
"structure_string": "Tb8 Sb20\n1.0\n4.229754 0.000000 0.000000\n0.000000 13.258321 0.000000\n0.000000 3.105648 14.456390\nTb Sb\n8 20\ndirect\n0.750000 0.338627 0.144744 Tb\n0.250000 0.951851 0.360886 Tb\n0.250000 0.661373 0.855256 Tb\n0.250000 0.670531 0.577397 Tb\n0.750000 0.048149 0.639114 Tb\n0.750000 0.329469 0.422603 Tb\n0.250000 0.392137 0.770689 Tb\n0.750000 0.607863 0.229311 Tb\n0.750000 0.846527 0.826862 Sb\n0.250000 0.862045 0.677658 Sb\n0.250000 0.141055 0.480881 Sb\n0.750000 0.278198 0.938239 Sb\n0.250000 0.140368 0.780106 Sb\n0.750000 0.575294 0.448659 Sb\n0.750000 0.137955 0.322342 Sb\n0.250000 0.714780 0.348276 Sb\n0.750000 0.285220 0.651724 Sb\n0.750000 0.859632 0.219894 Sb\n0.250000 0.418508 0.975767 Sb\n0.250000 0.424706 0.551341 Sb\n0.750000 0.575129 0.734133 Sb\n0.250000 0.424871 0.265867 Sb\n0.750000 0.858945 0.519119 Sb\n0.750000 0.028274 0.905351 Sb\n0.250000 0.721802 0.061761 Sb\n0.250000 0.971726 0.094649 Sb\n0.250000 0.153473 0.173138 Sb\n0.750000 0.581492 0.024233 Sb\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Tb",
"Sb"
],
"chemical_system": "Sb-Tb",
"density": 7.592095310776488,
"density_atomic": 0.03453778931850202,
"volume": 810.7062018876899,
"volume_molar": 17.43638165275945,
"formula_full": "Tb8 Sb20",
"formula_reduced": "Tb2Sb5",
"formula_anonymous": "A2B5",
"energy": -141.71882294,
"energy_per_atom": -5.0613865335714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.87882294,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0076869,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.002000Z",
"spacegroup": 11
},
{
"id": "mp-1189235",
"created_at": "2022-09-04T14:42:41.656085Z",
"structure_string": "Sc4 Co6 Si10\n1.0\n5.610511 5.237020 0.000000\n-5.610511 5.237020 0.000000\n0.000000 2.512866 4.719942\nSc Co Si\n4 6 10\ndirect\n0.871197 0.593786 0.764788 Sc\n0.406214 0.128803 0.735212 Sc\n0.128803 0.406214 0.235212 Sc\n0.593786 0.871197 0.264788 Sc\n0.262726 0.542534 0.626638 Co\n0.457466 0.737274 0.873362 Co\n0.737274 0.457466 0.373362 Co\n0.542534 0.262726 0.126638 Co\n0.002940 0.997060 0.750000 Co\n0.997060 0.002940 0.250000 Co\n0.072250 0.265477 0.830073 Si\n0.734523 0.927750 0.669927 Si\n0.927750 0.734523 0.169927 Si\n0.265477 0.072250 0.330073 Si\n0.210564 0.789436 0.750000 Si\n0.789436 0.210564 0.250000 Si\n0.513263 0.486737 0.750000 Si\n0.486737 0.513263 0.250000 Si\n0.772764 0.227236 0.750000 Si\n0.227236 0.772764 0.250000 Si\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sc",
"Co",
"Si"
],
"chemical_system": "Co-Sc-Si",
"density": 4.8749301061548795,
"density_atomic": 0.07210687717535677,
"volume": 277.36605416099195,
"volume_molar": 8.351687101016386,
"formula_full": "Sc4 Co6 Si10",
"formula_reduced": "Sc2Co3Si5",
"formula_anonymous": "A2B3C5",
"energy": -136.3335802,
"energy_per_atom": -6.81667901,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.0435802,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4598556,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.330000Z",
"spacegroup": 15
},
{
"id": "mp-21960",
"created_at": "2022-09-04T14:42:41.251574Z",
"structure_string": "K36 Fe8 Se28\n1.0\n13.254710 0.000000 0.000000\n0.000000 13.254710 0.000000\n0.000000 0.000000 13.254710\nK Fe Se\n36 8 28\ndirect\n0.832168 0.002564 0.302069 K\n0.302069 0.832168 0.002564 K\n0.002564 0.302069 0.832168 K\n0.497436 0.697931 0.332168 K\n0.802069 0.667832 0.997436 K\n0.997436 0.802069 0.667832 K\n0.197931 0.167832 0.502564 K\n0.697931 0.332168 0.497436 K\n0.502564 0.197931 0.167832 K\n0.332168 0.497436 0.697931 K\n0.167832 0.502564 0.197931 K\n0.667832 0.997436 0.802069 K\n0.179689 0.041995 0.794187 K\n0.794187 0.179689 0.041995 K\n0.041995 0.794187 0.179689 K\n0.458005 0.205813 0.679689 K\n0.294187 0.320311 0.958005 K\n0.958005 0.294187 0.320311 K\n0.705813 0.820311 0.541995 K\n0.205813 0.679689 0.458005 K\n0.541995 0.705813 0.820311 K\n0.679689 0.458005 0.205813 K\n0.820311 0.541995 0.705813 K\n0.320311 0.958005 0.294187 K\n0.417472 0.417472 0.417472 K\n0.082528 0.582528 0.917472 K\n0.917472 0.082528 0.582528 K\n0.582528 0.917472 0.082528 K\n0.240342 0.240342 0.240342 K\n0.259658 0.759658 0.740342 K\n0.740342 0.259658 0.759658 K\n0.759658 0.740342 0.259658 K\n0.057081 0.057081 0.057081 K\n0.442919 0.942919 0.557081 K\n0.557081 0.442919 0.942919 K\n0.942919 0.557081 0.442919 K\n0.570182 0.570182 0.570182 Fe\n0.929818 0.429818 0.070182 Fe\n0.070182 0.929818 0.429818 Fe\n0.429818 0.070182 0.929818 Fe\n0.899524 0.899524 0.899524 Fe\n0.600476 0.100476 0.399524 Fe\n0.399524 0.600476 0.100476 Fe\n0.100476 0.399524 0.600476 Fe\n0.914291 0.069468 0.832219 Se\n0.832219 0.914291 0.069468 Se\n0.069468 0.832219 0.914291 Se\n0.430532 0.167781 0.414291 Se\n0.332219 0.585709 0.930532 Se\n0.930532 0.332219 0.585709 Se\n0.667781 0.085709 0.569468 Se\n0.167781 0.414291 0.430532 Se\n0.569468 0.667781 0.085709 Se\n0.414291 0.430532 0.167781 Se\n0.085709 0.569468 0.667781 Se\n0.585709 0.930532 0.332219 Se\n0.075180 0.061913 0.310221 Se\n0.310221 0.075180 0.061913 Se\n0.061913 0.310221 0.075180 Se\n0.438087 0.689779 0.575180 Se\n0.810221 0.424820 0.938087 Se\n0.938087 0.810221 0.424820 Se\n0.189779 0.924820 0.561913 Se\n0.689779 0.575180 0.438087 Se\n0.561913 0.189779 0.924820 Se\n0.575180 0.438087 0.689779 Se\n0.924820 0.561913 0.189779 Se\n0.424820 0.938087 0.810221 Se\n0.790928 0.790928 0.790928 Se\n0.709072 0.209072 0.290928 Se\n0.290928 0.709072 0.209072 Se\n0.209072 0.290928 0.709072 Se\n",
"nsites": 72,
"nelements": 3,
"elements": [
"K",
"Fe",
"Se"
],
"chemical_system": "Fe-K-Se",
"density": 2.898798706189177,
"density_atomic": 0.030918741315189145,
"volume": 2328.6847050474616,
"volume_molar": 19.4773153881318,
"formula_full": "K36 Fe8 Se28",
"formula_reduced": "K9Fe2Se7",
"formula_anonymous": "A2B7C9",
"energy": -282.20547246,
"energy_per_atom": -3.9195204508333337,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.98947246,
"band_gap": 0.9331,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9792816,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.901000Z",
"spacegroup": 198
},
{
"id": "mp-1193524",
"created_at": "2022-09-04T14:42:41.497594Z",
"structure_string": "Cs4 Np4 Cl8 O12\n1.0\n-0.258759 7.580996 0.000000\n0.000000 0.000000 8.703394\n11.424813 0.237589 0.000000\nCs Np Cl O\n4 4 8 12\ndirect\n0.751123 0.386614 0.153350 Cs\n0.748877 0.886614 0.346650 Cs\n0.248877 0.613386 0.846650 Cs\n0.251123 0.113386 0.653350 Cs\n0.756263 0.407333 0.673284 Np\n0.743737 0.907333 0.826716 Np\n0.243737 0.592667 0.326716 Np\n0.256263 0.092667 0.173284 Np\n0.742371 0.091175 0.611801 Cl\n0.757629 0.591175 0.888199 Cl\n0.257629 0.908825 0.388199 Cl\n0.242371 0.408825 0.111801 Cl\n0.678362 0.221457 0.873009 Cl\n0.821638 0.721457 0.626991 Cl\n0.321638 0.778543 0.126991 Cl\n0.178362 0.278543 0.373009 Cl\n0.518563 0.431053 0.672046 O\n0.981437 0.931053 0.827954 O\n0.481437 0.568947 0.327954 O\n0.018563 0.068947 0.172046 O\n0.988932 0.380486 0.707671 O\n0.511068 0.880486 0.792329 O\n0.011068 0.619514 0.292329 O\n0.488932 0.119514 0.207671 O\n0.776278 0.410663 0.511419 O\n0.723722 0.910663 0.988581 O\n0.223722 0.589337 0.488581 O\n0.276278 0.089337 0.011419 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Cs",
"Np",
"Cl",
"O"
],
"chemical_system": "Cl-Cs-Np-O",
"density": 4.304043868131474,
"density_atomic": 0.03711811038001703,
"volume": 754.3487454866272,
"volume_molar": 16.224265455178156,
"formula_full": "Cs4 Np4 Cl8 O12",
"formula_reduced": "CsNpCl2O3",
"formula_anonymous": "ABC2D3",
"energy": -202.01344573,
"energy_per_atom": -7.214765918928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.85744573,
"band_gap": 1.4092,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050035,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.854000Z",
"spacegroup": 14
},
{
"id": "mp-1205251",
"created_at": "2022-09-04T14:42:41.550036Z",
"structure_string": "Si4 B2 H36 C62 S2 O6 F46\n1.0\n10.637004 0.000000 0.000000\n3.114692 13.361414 0.000000\n2.055425 5.416383 14.375628\nSi B H C S O F\n4 2 36 62 2 6 46\ndirect\n0.234815 0.295118 0.985440 Si\n0.765185 0.704882 0.014560 Si\n0.019301 0.256224 0.340770 Si\n0.980699 0.743776 0.659230 Si\n0.771720 0.225897 0.741154 B\n0.228280 0.774103 0.258846 B\n0.374002 0.430631 0.927574 H\n0.625998 0.569369 0.072426 H\n0.261240 0.448280 0.845560 H\n0.738760 0.551720 0.154440 H\n0.208810 0.491308 0.942265 H\n0.791190 0.508692 0.057735 H\n0.331796 0.105124 0.016972 H\n0.668204 0.894876 0.983028 H\n0.345352 0.184491 0.896522 H\n0.654648 0.815509 0.103478 H\n0.451627 0.186714 0.974564 H\n0.548373 0.813286 0.025436 H\n0.999219 0.353178 0.009583 H\n0.000781 0.646822 0.990417 H\n0.035387 0.291455 0.924583 H\n0.964613 0.708545 0.075417 H\n0.045015 0.210228 0.044364 H\n0.954985 0.789772 0.955636 H\n0.166211 0.132081 0.463407 H\n0.833789 0.867919 0.536593 H\n0.002033 0.117963 0.492119 H\n0.997967 0.882037 0.507881 H\n0.094838 0.062474 0.411146 H\n0.905162 0.937526 0.588854 H\n0.994292 0.451778 0.300888 H\n0.005708 0.548222 0.699112 H\n0.914270 0.389453 0.408843 H\n0.085730 0.610547 0.591157 H\n0.084185 0.379094 0.402831 H\n0.915815 0.620906 0.597169 H\n0.905426 0.179480 0.259328 H\n0.094574 0.820520 0.740672 H\n0.797995 0.250471 0.323465 H\n0.202005 0.749529 0.676535 H\n0.867313 0.322971 0.213967 H\n0.132687 0.677029 0.786033 H\n0.931926 0.211418 0.721768 C\n0.068074 0.788582 0.278232 C\n0.016816 0.132133 0.695133 C\n0.983184 0.867867 0.304867 C\n0.151036 0.124412 0.682809 C\n0.848964 0.875588 0.317191 C\n0.207928 0.196568 0.700381 C\n0.792072 0.803432 0.299619 C\n0.128459 0.275012 0.730202 C\n0.871541 0.724988 0.269798 C\n0.995458 0.280352 0.739749 C\n0.004542 0.719648 0.260251 C\n0.758695 0.196081 0.856423 C\n0.241305 0.803919 0.143577 C\n0.811340 0.092639 0.914776 C\n0.188660 0.907361 0.085224 C\n0.818238 0.060535 0.010791 C\n0.181762 0.939465 0.989209 C\n0.772362 0.134856 0.054715 C\n0.227638 0.865144 0.945285 C\n0.719414 0.238957 0.000487 C\n0.280586 0.761043 0.999513 C\n0.713743 0.266967 0.904412 C\n0.286257 0.733033 0.095588 C\n0.707184 0.147494 0.706609 C\n0.292816 0.852506 0.293391 C\n0.627358 0.076024 0.760020 C\n0.372642 0.923976 0.239980 C\n0.574879 0.013154 0.726414 C\n0.425121 0.986846 0.273586 C\n0.597490 0.022100 0.633531 C\n0.402510 0.977900 0.366469 C\n0.672267 0.095135 0.575969 C\n0.327733 0.904865 0.424031 C\n0.724128 0.154471 0.613419 C\n0.275872 0.845529 0.386581 C\n0.694797 0.348566 0.680453 C\n0.305203 0.651434 0.319547 C\n0.747282 0.425025 0.605074 C\n0.252718 0.574975 0.394926 C\n0.676837 0.524569 0.553007 C\n0.323163 0.475431 0.446993 C\n0.545586 0.552289 0.574426 C\n0.454414 0.447711 0.425574 C\n0.487435 0.478719 0.647875 C\n0.512565 0.521281 0.352125 C\n0.561791 0.380339 0.697539 C\n0.438209 0.619661 0.302461 C\n0.358733 0.356728 0.204038 C\n0.641267 0.643272 0.795962 C\n0.273283 0.429391 0.919752 C\n0.726717 0.570609 0.080248 C\n0.352130 0.181788 0.967554 C\n0.647870 0.818212 0.032446 C\n0.062077 0.286759 0.992259 C\n0.937923 0.713241 0.007741 C\n0.077469 0.130199 0.435563 C\n0.922531 0.869801 0.564437 C\n0.003080 0.380938 0.364816 C\n0.996920 0.619062 0.635184 C\n0.886079 0.252013 0.277240 C\n0.113921 0.747987 0.722760 C\n0.207774 0.333176 0.170066 S\n0.792226 0.666824 0.829934 S\n0.262216 0.271329 0.106873 O\n0.737784 0.728671 0.893127 O\n0.161539 0.254719 0.258520 O\n0.838461 0.745281 0.741480 O\n0.121421 0.432851 0.130929 O\n0.878579 0.567149 0.869071 O\n0.416499 0.416411 0.126333 F\n0.583501 0.583589 0.873667 F\n0.437771 0.263610 0.244111 F\n0.562229 0.736390 0.755889 F\n0.322282 0.409177 0.263820 F\n0.677718 0.590823 0.736180 F\n0.972989 0.054260 0.679277 F\n0.027011 0.945740 0.320723 F\n0.226469 0.046781 0.654603 F\n0.773531 0.953219 0.345397 F\n0.337159 0.190211 0.689951 F\n0.662841 0.809789 0.310049 F\n0.181474 0.345220 0.749926 F\n0.818526 0.654780 0.250074 F\n0.925230 0.360714 0.768446 F\n0.074770 0.639286 0.231554 F\n0.861193 0.014814 0.877736 F\n0.138807 0.985186 0.122264 F\n0.870146 0.958204 0.061740 F\n0.129854 0.041796 0.938260 F\n0.780784 0.107055 0.147249 F\n0.219216 0.892945 0.852751 F\n0.675217 0.313414 0.041426 F\n0.324783 0.686586 0.958574 F\n0.661792 0.371793 0.859221 F\n0.338208 0.628207 0.140779 F\n0.593348 0.063241 0.851109 F\n0.406652 0.936759 0.148891 F\n0.499491 0.944965 0.783427 F\n0.500509 0.055035 0.216573 F\n0.547661 0.962116 0.599765 F\n0.452339 0.037884 0.400235 F\n0.695052 0.106623 0.484813 F\n0.304948 0.893377 0.515187 F\n0.798400 0.222506 0.552436 F\n0.201600 0.777494 0.447564 F\n0.874381 0.407297 0.576060 F\n0.125619 0.592703 0.423940 F\n0.735877 0.594697 0.481797 F\n0.264123 0.405303 0.518203 F\n0.476003 0.648296 0.525339 F\n0.523997 0.351704 0.474661 F\n0.359376 0.504584 0.670111 F\n0.640624 0.495416 0.329889 F\n0.497123 0.312953 0.767826 F\n0.502877 0.687047 0.232174 F\n",
"nsites": 158,
"nelements": 7,
"elements": [
"Si",
"B",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "B-C-F-H-O-S-Si",
"density": 1.5839987437396499,
"density_atomic": 0.07733187098763097,
"volume": 2043.1420833626498,
"volume_molar": 7.787398239676918,
"formula_full": "Si4 B2 H36 C62 S2 O6 F46",
"formula_reduced": "Si2BH18C31SO3F23",
"formula_anonymous": "ABC2D3E18F23G31",
"energy": -981.71361592,
"energy_per_atom": -6.2133773159493675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -956.33961592,
"band_gap": 3.5495,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004912,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.528000Z",
"spacegroup": 2
},
{
"id": "mp-3",
"created_at": "2022-09-04T14:42:41.723442Z",
"structure_string": "Cs2\n1.0\n-2.572204 2.572204 9.304593\n2.572204 -2.572204 9.304593\n2.572204 2.572204 -9.304593\nCs\n2\ndirect\n0.250000 0.750000 0.500000 Cs\n0.500000 0.500000 0.000000 Cs\n",
"nsites": 2,
"nelements": 1,
"elements": [
"Cs"
],
"chemical_system": "Cs",
"density": 1.7924774413130244,
"density_atomic": 0.008121977925001916,
"volume": 246.2454365756637,
"volume_molar": 74.14623402831495,
"formula_full": "Cs2",
"formula_reduced": "Cs",
"formula_anonymous": "A",
"energy": -1.59801038,
"energy_per_atom": -0.79900519,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1.59801038,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0200169,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.460000Z",
"spacegroup": 141
},
{
"id": "mp-1041071",
"created_at": "2022-09-04T14:42:41.734019Z",
"structure_string": "Mg4 Co8 P8 O32\n1.0\n2.541673 8.423247 0.000000\n-2.541673 8.423247 0.000000\n0.000000 8.374013 14.190285\nMg Co P O\n4 8 8 32\ndirect\n0.732979 0.818840 0.124369 Mg\n0.181160 0.267021 0.375631 Mg\n0.818840 0.732979 0.624369 Mg\n0.267021 0.181160 0.875631 Mg\n0.569325 0.670643 0.034564 Co\n0.329357 0.430675 0.465436 Co\n0.430675 0.329357 0.965436 Co\n0.000000 0.000000 0.000000 Co\n0.670643 0.569325 0.534564 Co\n0.693437 0.306563 0.750000 Co\n0.306563 0.693437 0.250000 Co\n0.000000 0.000000 0.500000 Co\n0.367237 0.426813 0.143398 P\n0.788075 0.888395 0.389840 P\n0.632763 0.573187 0.856602 P\n0.888395 0.788075 0.889840 P\n0.426813 0.367237 0.643398 P\n0.573187 0.632763 0.356602 P\n0.211925 0.111605 0.610160 P\n0.111605 0.211925 0.110160 P\n0.906800 0.312210 0.898830 O\n0.344786 0.162117 0.081941 O\n0.312210 0.906800 0.398830 O\n0.900100 0.841183 0.460726 O\n0.399993 0.772442 0.932511 O\n0.940151 0.872154 0.289582 O\n0.158817 0.099900 0.039274 O\n0.175608 0.468023 0.899368 O\n0.099900 0.158817 0.539274 O\n0.837883 0.655214 0.418059 O\n0.535225 0.485581 0.852848 O\n0.285088 0.337765 0.737207 O\n0.655214 0.837883 0.918059 O\n0.468023 0.175608 0.399368 O\n0.093200 0.687790 0.101170 O\n0.464775 0.514419 0.147152 O\n0.337765 0.285088 0.237207 O\n0.841183 0.900100 0.960726 O\n0.485581 0.535225 0.352848 O\n0.714912 0.662235 0.262793 O\n0.531977 0.824392 0.600632 O\n0.772442 0.399993 0.432511 O\n0.824392 0.531977 0.100632 O\n0.872154 0.940151 0.789582 O\n0.162117 0.344786 0.581941 O\n0.687790 0.093200 0.601170 O\n0.662235 0.714912 0.762793 O\n0.227558 0.600007 0.567489 O\n0.600007 0.227558 0.067489 O\n0.127846 0.059849 0.210418 O\n0.059849 0.127846 0.710418 O\n0.514419 0.464775 0.647152 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Mg",
"Co",
"P",
"O"
],
"chemical_system": "Co-Mg-O-P",
"density": 3.6305807122929017,
"density_atomic": 0.08558211569045807,
"volume": 607.6035814314148,
"volume_molar": 7.036681333961735,
"formula_full": "Mg4 Co8 P8 O32",
"formula_reduced": "MgCo2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -390.27993262,
"energy_per_atom": -7.505383319615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.19193262,
"band_gap": 2.3203,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000693,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.905000Z",
"spacegroup": 15
},
{
"id": "mp-1047643",
"created_at": "2022-09-04T14:42:42.079371Z",
"structure_string": "Cr4 O8\n1.0\n1.460857 -4.754658 0.000000\n1.460857 4.754658 0.000000\n0.000000 0.000000 9.767047\nCr O\n4 8\ndirect\n0.133629 0.866371 0.073274 Cr\n0.866371 0.133629 0.926726 Cr\n0.133629 0.866371 0.426726 Cr\n0.866371 0.133629 0.573274 Cr\n0.761390 0.238610 0.398546 O\n0.238610 0.761390 0.601454 O\n0.238610 0.761390 0.898546 O\n0.761390 0.238610 0.101454 O\n0.075396 0.924604 0.250000 O\n0.924604 0.075396 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Cr",
"O"
],
"chemical_system": "Cr-O",
"density": 4.111892415780085,
"density_atomic": 0.0884424944598832,
"volume": 135.68138340380148,
"volume_molar": 6.809103244743504,
"formula_full": "Cr4 O8",
"formula_reduced": "CrO2",
"formula_anonymous": "AB2",
"energy": -100.52204824999998,
"energy_per_atom": -8.376837354166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.03004825,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0011699,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.460000Z",
"spacegroup": 63
},
{
"id": "mp-757665",
"created_at": "2022-09-04T14:42:42.324704Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n3.018757 3.948804 0.000000\n-3.018757 3.948804 0.000000\n0.000000 1.162343 15.357785\nLi Ni P O\n4 4 4 16\ndirect\n0.786065 0.669065 0.270504 Li\n0.669065 0.786065 0.770504 Li\n0.330935 0.213935 0.229496 Li\n0.213935 0.330935 0.729496 Li\n0.929591 0.376627 0.088518 Ni\n0.623373 0.070409 0.411482 Ni\n0.376627 0.929591 0.588518 Ni\n0.070409 0.623373 0.911482 Ni\n0.299068 0.735085 0.377169 P\n0.264915 0.700932 0.122831 P\n0.735085 0.299068 0.877169 P\n0.700932 0.264915 0.622831 P\n0.438430 0.916060 0.310998 O\n0.916060 0.438430 0.810998 O\n0.202749 0.018626 0.130992 O\n0.568749 0.555231 0.143896 O\n0.377278 0.816959 0.466349 O\n0.018626 0.202749 0.630992 O\n0.555231 0.568749 0.643896 O\n0.816959 0.377278 0.966349 O\n0.183041 0.622722 0.033651 O\n0.444769 0.431251 0.356104 O\n0.981374 0.797251 0.369008 O\n0.622722 0.183041 0.533651 O\n0.431251 0.444769 0.856104 O\n0.797251 0.981374 0.869008 O\n0.083940 0.561570 0.189002 O\n0.561570 0.083940 0.689002 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.91351929690523,
"density_atomic": 0.07647257589240194,
"volume": 366.1443291696675,
"volume_molar": 7.874902459769684,
"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -195.08492602,
"energy_per_atom": -6.967318786428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.92892602,
"band_gap": 3.2832000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000958,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.417000Z",
"spacegroup": 15
},
{
"id": "mp-644527",
"created_at": "2022-09-04T14:42:42.373977Z",
"structure_string": "Li1 Y2 Ti2 S2 O5\n1.0\n-1.929648 1.980625 11.165644\n1.929648 -1.980625 11.165644\n1.929648 1.980625 -11.165644\nLi Y Ti S O\n1 2 2 2 5\ndirect\n0.500000 0.000000 0.500000 Li\n0.665101 0.665101 0.000000 Y\n0.334899 0.334899 0.000000 Y\n0.914853 0.914853 0.000000 Ti\n0.085147 0.085147 0.000000 Ti\n0.795281 0.795281 0.000000 S\n0.204719 0.204719 0.000000 S\n0.897495 0.397495 0.500000 O\n0.102505 0.602505 0.500000 O\n0.406668 0.906668 0.500000 O\n0.593332 0.093332 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Li",
"Y",
"Ti",
"S",
"O"
],
"chemical_system": "Li-O-S-Ti-Y",
"density": 4.130655551909316,
"density_atomic": 0.07030029178974619,
"volume": 170.69630430396433,
"volume_molar": 8.566309764418893,
"formula_full": "Li1 Y2 Ti2 S2 O5",
"formula_reduced": "LiY2Ti2S2O5",
"formula_anonymous": "AB2C2D2E5",
"energy": -100.85519997,
"energy_per_atom": -8.4045999975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.41419997,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7077589,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.869000Z",
"spacegroup": 71
},
{
"id": "mp-774820",
"created_at": "2022-09-04T14:42:41.259064Z",
"structure_string": "Li8 Mn12 Cr4 O32\n1.0\n8.251717 0.006064 0.000042\n0.006328 8.235679 0.000890\n0.000021 0.000960 8.240370\nLi Mn Cr O\n8 12 4 32\ndirect\n0.001858 0.002449 0.999249 Li\n0.248345 0.250931 0.247810 Li\n0.251909 0.749616 0.747297 Li\n0.497921 0.996918 0.500036 Li\n0.501675 0.497516 0.000320 Li\n0.748489 0.249607 0.752325 Li\n0.751922 0.750141 0.252789 Li\n0.997918 0.502675 0.500214 Li\n0.123812 0.129451 0.623706 Mn\n0.124798 0.379110 0.870627 Mn\n0.126061 0.626029 0.120620 Mn\n0.373908 0.374132 0.620660 Mn\n0.375178 0.620938 0.370664 Mn\n0.376294 0.870683 0.123915 Mn\n0.623857 0.370473 0.376258 Mn\n0.624742 0.120943 0.129434 Mn\n0.626277 0.873969 0.879330 Mn\n0.873495 0.125806 0.379356 Mn\n0.875281 0.879105 0.629338 Mn\n0.876246 0.629365 0.876085 Mn\n0.124960 0.875811 0.374106 Cr\n0.375027 0.124363 0.874166 Cr\n0.625330 0.624221 0.625937 Cr\n0.874616 0.375715 0.125943 Cr\n0.109162 0.116565 0.388921 O\n0.110787 0.893192 0.614382 O\n0.111753 0.614949 0.884859 O\n0.135249 0.143357 0.858239 O\n0.114541 0.391289 0.106339 O\n0.138260 0.365258 0.634960 O\n0.139494 0.635551 0.356681 O\n0.140747 0.860806 0.133194 O\n0.359370 0.139402 0.633242 O\n0.360309 0.364682 0.856691 O\n0.361728 0.634899 0.135182 O\n0.385448 0.608728 0.606446 O\n0.364839 0.856670 0.358396 O\n0.388359 0.385256 0.385036 O\n0.389558 0.107091 0.114611 O\n0.390723 0.883636 0.889137 O\n0.609408 0.383253 0.610988 O\n0.610889 0.606725 0.385745 O\n0.611760 0.884900 0.115076 O\n0.634802 0.356817 0.141885 O\n0.614857 0.108688 0.893616 O\n0.637941 0.134712 0.365047 O\n0.639778 0.864486 0.643271 O\n0.640737 0.639332 0.866762 O\n0.859226 0.360466 0.366655 O\n0.859855 0.135237 0.143099 O\n0.861826 0.865094 0.864799 O\n0.885249 0.891226 0.393665 O\n0.865136 0.643276 0.641695 O\n0.888381 0.114908 0.615052 O\n0.889339 0.393132 0.885491 O\n0.890571 0.616590 0.110790 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 4.254368012066496,
"density_atomic": 0.09999950020915437,
"volume": 560.0027988427239,
"volume_molar": 6.022170858258658,
"formula_full": "Li8 Mn12 Cr4 O32",
"formula_reduced": "Li2Mn3CrO8",
"formula_anonymous": "AB2C3D8",
"energy": -440.05144058,
"energy_per_atom": -7.858061438928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -390.05544058,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 51.9988313,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.569000Z",
"spacegroup": 212
}
]
}