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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=11553",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=11551",
"results": [
{
"id": "mp-1175252",
"created_at": "2022-09-04T14:45:53.337480Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n-2.968187 0.000000 0.000000\n1.122245 7.571897 0.000000\n-0.276090 -3.054268 -9.699072\nLi Mn Co O\n7 4 1 12\ndirect\n0.819661 0.656550 0.758215 Li\n0.166158 0.334565 0.255521 Li\n0.500232 0.997565 0.746998 Li\n0.180454 0.344646 0.754275 Li\n0.487806 0.988916 0.243161 Li\n0.844723 0.677127 0.240920 Li\n0.332536 0.666534 0.000013 Li\n0.004208 0.992598 0.003786 Mn\n0.662801 0.341100 0.996144 Mn\n0.329687 0.663561 0.499279 Mn\n0.004906 0.002796 0.499622 Mn\n0.665298 0.333446 0.500761 Co\n0.462324 0.860754 0.891892 O\n0.708709 0.491871 0.382723 O\n0.104254 0.179670 0.893704 O\n0.735991 0.486211 0.882297 O\n0.049804 0.171109 0.386118 O\n0.374959 0.826550 0.379989 O\n0.283249 0.500253 0.616466 O\n0.561998 0.153469 0.105873 O\n0.959331 0.838276 0.618920 O\n0.624032 0.171403 0.615699 O\n0.932947 0.849038 0.118978 O\n0.203933 0.471991 0.108647 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.955598058902423,
"density_atomic": 0.1100994380018275,
"volume": 217.98476391497687,
"volume_molar": 5.4697288826306645,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -165.50592158,
"energy_per_atom": -6.896080065833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -148.95192158,
"band_gap": 0.5657999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999644,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.505000Z",
"spacegroup": 1
},
{
"id": "mp-1234074",
"created_at": "2022-09-04T14:45:53.350012Z",
"structure_string": "Mg1 Te4 Pb6 Br4 O12\n1.0\n0.040769 -5.796436 -0.039234\n-8.809803 2.973536 2.378693\n0.137707 -0.076723 -12.138713\nMg Te Pb Br O\n1 4 6 4 12\ndirect\n0.286770 0.691273 0.054901 Mg\n0.601871 0.194715 0.090925 Te\n0.430769 0.861984 0.895902 Te\n0.861200 0.707033 0.409785 Te\n0.120442 0.274048 0.597084 Te\n0.246556 0.463309 0.233633 Pb\n0.749173 0.525517 0.783910 Pb\n0.015039 0.035673 0.193579 Pb\n0.971801 0.932120 0.748124 Pb\n0.680410 0.312959 0.404896 Pb\n0.334740 0.653932 0.601839 Pb\n0.826949 0.649706 0.087019 Br\n0.208657 0.415477 0.931816 Br\n0.425182 0.847525 0.263667 Br\n0.498368 0.040965 0.622909 Br\n0.863739 0.259461 0.222887 O\n0.406705 0.256356 0.222758 O\n0.116546 0.748933 0.785142 O\n0.621825 0.741655 0.781790 O\n0.738727 0.025629 0.045621 O\n0.286014 0.026264 0.040647 O\n0.870444 0.758831 0.570619 O\n0.070346 0.221015 0.437599 O\n0.018236 0.556414 0.394628 O\n0.546700 0.558466 0.391919 O\n0.970998 0.431232 0.623642 O\n0.440125 0.423794 0.616329 O\n",
"nsites": 27,
"nelements": 5,
"elements": [
"Mg",
"Te",
"Pb",
"Br",
"O"
],
"chemical_system": "Br-Mg-O-Pb-Te",
"density": 6.166834833354443,
"density_atomic": 0.0437959264722523,
"volume": 616.4956920618254,
"volume_molar": 13.750458650110842,
"formula_full": "Mg1 Te4 Pb6 Br4 O12",
"formula_reduced": "MgTe4Pb6(BrO3)4",
"formula_anonymous": "AB4C4D6E12",
"energy": -142.39520308,
"energy_per_atom": -5.27389641037037,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -132.01520308,
"band_gap": 2.0126000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.241000Z",
"spacegroup": 1
},
{
"id": "mp-1074028",
"created_at": "2022-09-04T14:45:53.535686Z",
"structure_string": "Mg18 Si10\n1.0\n7.373633 0.000000 0.000000\n3.668965 6.445244 0.000000\n1.755494 2.354456 12.000655\nMg Si\n18 10\ndirect\n0.895806 0.527987 0.354148 Mg\n0.304934 0.759765 0.348586 Mg\n0.668972 0.180937 0.351679 Mg\n0.569473 0.829995 0.504873 Mg\n0.034738 0.204355 0.187625 Mg\n0.975159 0.116978 0.550681 Mg\n0.037777 0.192276 0.828621 Mg\n0.882321 0.607064 0.010001 Mg\n0.199263 0.728451 0.862406 Mg\n0.639040 0.415988 0.718911 Mg\n0.650969 0.033761 0.865048 Mg\n0.345504 0.869288 0.036519 Mg\n0.265504 0.680335 0.614902 Mg\n0.628158 0.360810 0.009240 Mg\n0.885842 0.675767 0.709656 Mg\n0.275682 0.483968 0.187077 Mg\n0.290081 0.319458 0.539463 Mg\n0.574429 0.961473 0.182519 Mg\n0.942583 0.950085 0.016466 Si\n0.349075 0.945427 0.691242 Si\n0.962051 0.768476 0.489474 Si\n0.963527 0.867775 0.225292 Si\n0.575446 0.713978 0.850937 Si\n0.284377 0.155492 0.355364 Si\n0.291543 0.282556 0.017240 Si\n0.630433 0.544571 0.186637 Si\n0.602296 0.445560 0.497122 Si\n0.275323 0.377263 0.808520 Si\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.0914926305713624,
"density_atomic": 0.049094427423643255,
"volume": 570.3294950032466,
"volume_molar": 12.26644463746167,
"formula_full": "Mg18 Si10",
"formula_reduced": "Mg9Si5",
"formula_anonymous": "A5B9",
"energy": -82.64434954000001,
"energy_per_atom": -2.9515839121428575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.35434954,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013162,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.738000Z",
"spacegroup": 1
},
{
"id": "mp-776280",
"created_at": "2022-09-04T14:45:53.507100Z",
"structure_string": "Ti16 N16 O8\n1.0\n-4.734185 4.743563 4.752140\n4.737048 -4.743776 4.755231\n4.744689 4.754273 -4.752364\nTi N O\n16 16 8\ndirect\n0.785071 0.247031 0.042433 Ti\n0.990487 0.989813 0.000405 Ti\n0.486429 0.991878 0.498696 Ti\n0.490822 0.484893 0.988400 Ti\n0.541121 0.291419 0.242909 Ti\n0.953585 0.203541 0.751262 Ti\n0.751122 0.451482 0.714199 Ti\n0.757697 0.971730 0.204006 Ti\n0.291932 0.256338 0.549573 Ti\n0.710007 0.753471 0.462798 Ti\n0.244009 0.039030 0.785481 Ti\n0.266861 0.549659 0.297121 Ti\n0.016121 0.505029 0.512121 Ti\n0.044858 0.795679 0.249935 Ti\n0.456551 0.705793 0.745683 Ti\n0.196972 0.737170 0.951532 Ti\n0.764037 0.224810 0.274581 N\n0.452240 0.490621 0.227469 N\n0.038360 0.048639 0.273198 N\n0.726530 0.236674 0.773893 N\n0.958989 0.949383 0.723938 N\n0.224567 0.450831 0.487800 N\n0.540359 0.266284 0.990360 N\n0.276056 0.766437 0.224919 N\n0.951902 0.726631 0.958532 N\n0.549626 0.507188 0.775871 N\n0.513787 0.779250 0.551925 N\n0.224210 0.278966 0.767570 N\n0.011356 0.459478 0.733844 N\n0.727905 0.962402 0.950391 N\n0.266187 0.991577 0.540185 N\n0.233633 0.774118 0.727359 N\n0.735877 0.007103 0.459691 O\n0.278174 0.046923 0.054545 O\n0.988512 0.540896 0.262920 O\n0.776339 0.729606 0.239345 O\n0.493690 0.225956 0.448565 O\n0.048198 0.276850 0.039676 O\n0.771120 0.546650 0.505139 O\n0.464706 0.738770 0.011731 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ti",
"N",
"O"
],
"chemical_system": "N-O-Ti",
"density": 4.336491614742049,
"density_atomic": 0.09343671167268618,
"volume": 428.0972573191804,
"volume_molar": 6.445154856365113,
"formula_full": "Ti16 N16 O8",
"formula_reduced": "Ti2N2O",
"formula_anonymous": "AB2C2",
"energy": -384.65855565,
"energy_per_atom": -9.61646389125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.38655565,
"band_gap": 0.9356,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004333,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.808000Z",
"spacegroup": 1
},
{
"id": "mp-760747",
"created_at": "2022-09-04T14:45:53.720474Z",
"structure_string": "Ti11 O18\n1.0\n5.524177 0.000000 0.000000\n-0.829183 7.462566 0.000000\n-2.337815 -3.727192 7.619245\nTi O\n11 18\ndirect\n0.695232 0.653128 0.997812 Ti\n0.321853 0.861197 0.000832 Ti\n0.638871 0.179236 0.682397 Ti\n0.025343 0.485797 0.666843 Ti\n0.314526 0.337115 0.003931 Ti\n0.967907 0.011214 0.326326 Ti\n0.364823 0.320886 0.337028 Ti\n0.643528 0.688679 0.670687 Ti\n0.024842 0.982538 0.663896 Ti\n0.365293 0.817050 0.332478 Ti\n0.963256 0.497987 0.316662 Ti\n0.394457 0.649961 0.791253 O\n0.942707 0.688849 0.876180 O\n0.592413 0.364525 0.890470 O\n0.060663 0.310862 0.436676 O\n0.715977 0.967919 0.748839 O\n0.043737 0.289864 0.773161 O\n0.628596 0.374259 0.566108 O\n0.269647 0.039039 0.891661 O\n0.271008 0.020886 0.539742 O\n0.731099 0.981123 0.457618 O\n0.698678 0.947539 0.113618 O\n0.371845 0.625072 0.441090 O\n0.962502 0.708732 0.229162 O\n0.270652 0.019228 0.229916 O\n0.937999 0.684379 0.559872 O\n0.398405 0.640866 0.102912 O\n0.092642 0.332120 0.135014 O\n0.600508 0.365448 0.217818 O\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 4.3061231566604725,
"density_atomic": 0.09232733260878873,
"volume": 314.0998356670759,
"volume_molar": 6.522598010620689,
"formula_full": "Ti11 O18",
"formula_reduced": "Ti11O18",
"formula_anonymous": "A11B18",
"energy": -273.03847276,
"energy_per_atom": -9.415119750344827,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -260.67247276,
"band_gap": 0.0,
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"total_magnetization": 0.002198,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.916000Z",
"spacegroup": 1
},
{
"id": "mp-772524",
"created_at": "2022-09-04T14:45:54.022031Z",
"structure_string": "Li2 Ti4 P6 O24\n1.0\n8.330953 0.000000 0.000000\n-4.124660 7.296559 0.000000\n-4.161288 -2.393311 7.612345\nLi Ti P O\n2 4 6 24\ndirect\n0.196394 0.720985 0.419766 Li\n0.031767 0.767354 0.081411 Li\n0.690442 0.339476 0.054403 Ti\n0.287470 0.153284 0.429668 Ti\n0.299311 0.645901 0.940047 Ti\n0.722102 0.860217 0.573222 Ti\n0.496147 0.028837 0.249458 P\n0.783780 0.530493 0.749213 P\n0.214321 0.247563 0.750497 P\n0.781347 0.745777 0.245519 P\n0.218146 0.471664 0.246630 P\n0.510664 0.972611 0.756193 P\n0.630555 0.001837 0.420175 O\n0.375872 0.107516 0.278300 O\n0.992296 0.101108 0.723102 O\n0.580611 0.364740 0.581319 O\n0.263897 0.488116 0.098985 O\n0.649285 0.171415 0.193933 O\n0.385686 0.224213 0.900610 O\n0.985492 0.526619 0.799529 O\n0.204656 0.206580 0.578247 O\n0.827594 0.723292 0.716233 O\n0.680731 0.169393 0.898580 O\n0.275637 0.454764 0.798394 O\n0.717847 0.536312 0.196016 O\n0.309974 0.834586 0.100888 O\n0.165330 0.274946 0.278540 O\n0.800197 0.791808 0.419904 O\n0.026400 0.495250 0.202993 O\n0.618193 0.777025 0.097700 O\n0.357273 0.826466 0.810406 O\n0.751130 0.524352 0.906060 O\n0.409154 0.634720 0.420345 O\n0.011648 0.874454 0.269531 O\n0.626481 0.892402 0.724803 O\n0.360772 0.983022 0.576579 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Ti",
"P",
"O"
],
"chemical_system": "Li-O-P-Ti",
"density": 2.7817582636399587,
"density_atomic": 0.07779850564084244,
"volume": 462.7338237856952,
"volume_molar": 7.7406895034735905,
"formula_full": "Li2 Ti4 P6 O24",
"formula_reduced": "LiTi2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -294.42364193,
"energy_per_atom": -8.178434498055555,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -277.93564193,
"band_gap": 2.7608,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.071000Z",
"spacegroup": 1
},
{
"id": "mp-777511",
"created_at": "2022-09-04T14:45:53.823963Z",
"structure_string": "Li8 Mn4 Fe4 B8 O24\n1.0\n-5.234063 0.000000 0.000000\n2.609051 4.553626 0.000000\n-0.250020 -0.591338 -20.798161\nLi Mn Fe B O\n8 4 4 8 24\ndirect\n0.020666 0.674058 0.333790 Li\n0.977655 0.654265 0.083120 Li\n0.023911 0.676818 0.833932 Li\n0.974223 0.651606 0.583497 Li\n0.016688 0.348854 0.207242 Li\n0.987738 0.336820 0.458252 Li\n0.014581 0.348668 0.708581 Li\n0.988106 0.339400 0.958653 Li\n0.665507 0.673436 0.440613 Mn\n0.324556 0.324236 0.068070 Mn\n0.321652 0.322420 0.567473 Mn\n0.675725 0.001408 0.816252 Mn\n0.651551 0.663124 0.941320 Fe\n0.684154 0.007266 0.315212 Fe\n0.329022 0.997990 0.192624 Fe\n0.327510 0.995604 0.692524 Fe\n0.658578 0.996429 0.063270 B\n0.654918 0.995522 0.563647 B\n0.668520 0.671681 0.188953 B\n0.663096 0.669807 0.688324 B\n0.337996 0.336554 0.311922 B\n0.342934 0.339774 0.812668 B\n0.338013 0.006463 0.436791 B\n0.338481 0.004102 0.938089 B\n0.683497 0.936370 0.207575 O\n0.681493 0.935121 0.707834 O\n0.679817 0.745854 0.048091 O\n0.390478 0.966909 0.083721 O\n0.676506 0.745245 0.547983 O\n0.386663 0.964363 0.584339 O\n0.397659 0.421245 0.174875 O\n0.088708 0.731823 0.429954 O\n0.391686 0.420803 0.674067 O\n0.082670 0.734842 0.931331 O\n0.923165 0.653187 0.181995 O\n0.918945 0.652677 0.681908 O\n0.085951 0.359759 0.305537 O\n0.095753 0.368946 0.806239 O\n0.904594 0.272164 0.056441 O\n0.603044 0.582207 0.330703 O\n0.900284 0.270884 0.556446 O\n0.611598 0.576512 0.833093 O\n0.613967 0.039383 0.420958 O\n0.614340 0.030983 0.923786 O\n0.316790 0.249282 0.458548 O\n0.324077 0.253246 0.957953 O\n0.322090 0.065961 0.298289 O\n0.320438 0.067129 0.797311 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.246471460460089,
"density_atomic": 0.09683224430775153,
"volume": 495.7026488764089,
"volume_molar": 6.219148180497062,
"formula_full": "Li8 Mn4 Fe4 B8 O24",
"formula_reduced": "Li2MnFe(BO3)2",
"formula_anonymous": "ABC2D2E6",
"energy": -374.40063173,
"energy_per_atom": -7.800013161041666,
"energy_above_hull": null,
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"energy_uncorrected": -342.21663173,
"band_gap": 3.0795000000000003,
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"updated_at": "2021-11-28T01:37:14.492000Z",
"spacegroup": 1
},
{
"id": "mp-763215",
"created_at": "2022-09-04T14:45:53.849919Z",
"structure_string": "Ni6 O2 F10\n1.0\n4.689698 0.000000 0.000000\n-0.000100 5.622893 0.000000\n-0.000653 -0.508174 7.745475\nNi O F\n6 2 10\ndirect\n0.496674 0.492235 0.000309 Ni\n0.503761 0.834943 0.330695 Ni\n0.482043 0.171702 0.669585 Ni\n0.006073 0.331175 0.340447 Ni\n0.005833 0.661319 0.664802 Ni\n0.008738 0.006013 0.995432 Ni\n0.194586 0.369839 0.567174 O\n0.303125 0.203931 0.898293 O\n0.195822 0.034173 0.232540 F\n0.197554 0.701554 0.898753 F\n0.302613 0.536184 0.232436 F\n0.303399 0.868509 0.564138 F\n0.693106 0.132773 0.438014 F\n0.699446 0.464334 0.768112 F\n0.698071 0.797794 0.096121 F\n0.802065 0.964406 0.764010 F\n0.806305 0.297709 0.105671 F\n0.800789 0.631406 0.433470 F\n",
"nsites": 18,
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"elements": [
"Ni",
"O",
"F"
],
"chemical_system": "F-Ni-O",
"density": 4.667846809750151,
"density_atomic": 0.08812918477364214,
"volume": 204.24562017942867,
"volume_molar": 6.833310412966755,
"formula_full": "Ni6 O2 F10",
"formula_reduced": "Ni3OF5",
"formula_anonymous": "AB3C5",
"energy": -99.64803302,
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"energy_uncorrected": -78.40803302,
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"updated_at": "2021-11-28T01:37:10.299000Z",
"spacegroup": 1
},
{
"id": "mp-725609",
"created_at": "2022-09-04T14:45:53.886579Z",
"structure_string": "C4 N4 O10\n1.0\n4.017620 0.000000 0.000000\n0.459896 9.128018 0.000000\n0.048783 0.178663 10.211925\nC N O\n4 4 10\ndirect\n0.930296 0.543954 0.679209 C\n0.932214 0.456135 0.318522 C\n0.058376 0.955752 0.180814 C\n0.064206 0.044206 0.817108 C\n0.445166 0.618762 0.948770 N\n0.438693 0.382761 0.055615 N\n0.565349 0.883282 0.448988 N\n0.580626 0.115004 0.555278 N\n0.791414 0.444212 0.723883 O\n0.792418 0.558967 0.269175 O\n0.178519 0.054849 0.231458 O\n0.189091 0.942043 0.764011 O\n0.068840 0.643358 0.633943 O\n0.070907 0.353909 0.368943 O\n0.939787 0.856962 0.129127 O\n0.940791 0.145827 0.871083 O\n0.572283 0.999243 0.501956 O\n0.441022 0.500773 0.002119 O\n",
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"elements": [
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"N",
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],
"chemical_system": "C-N-O",
"density": 1.1708592075495314,
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"formula_full": "C4 N4 O10",
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"spacegroup": 1
},
{
"id": "mp-1233482",
"created_at": "2022-09-04T14:45:53.895635Z",
"structure_string": "Ba2 Mg1 Mn2 P4 O14\n1.0\n5.338502 -0.715544 -0.076088\n-1.374218 9.623485 -1.580133\n-0.019555 -0.123378 7.573807\nBa Mg Mn P O\n2 1 2 4 14\ndirect\n0.156446 0.814567 0.973138 Ba\n0.810196 0.148665 0.043654 Ba\n0.473329 0.490622 0.559497 Mg\n0.099225 0.641609 0.434770 Mn\n0.917175 0.350537 0.554474 Mn\n0.660122 0.767327 0.240574 P\n0.325914 0.245388 0.767491 P\n0.667957 0.823918 0.625909 P\n0.322723 0.170081 0.383125 P\n0.552027 0.309393 0.389536 O\n0.374457 0.793292 0.644718 O\n0.833530 0.938839 0.769918 O\n0.353159 0.045676 0.245841 O\n0.064114 0.206445 0.362423 O\n0.748582 0.679702 0.609658 O\n0.727102 0.875611 0.435637 O\n0.335276 0.130725 0.582508 O\n0.058225 0.275220 0.768321 O\n0.859892 0.680086 0.226324 O\n0.543180 0.381894 0.753737 O\n0.378753 0.678283 0.234103 O\n0.363261 0.170887 0.920679 O\n0.700354 0.863376 0.098966 O\n",
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"elements": [
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],
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"volume_molar": 9.964463794934993,
"formula_full": "Ba2 Mg1 Mn2 P4 O14",
"formula_reduced": "Ba2MgMn2(P2O7)2",
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"updated_at": "2021-11-28T01:37:14.749000Z",
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},
{
"id": "mp-1101021",
"created_at": "2022-09-04T14:45:53.924261Z",
"structure_string": "Tl3 Cu4 As8 Pb3 S20\n1.0\n7.777362 0.000000 0.000000\n3.150274 8.893640 0.000000\n3.096243 2.799543 13.770498\nTl Cu As Pb S\n3 4 8 3 20\ndirect\n0.392274 0.225962 0.913219 Tl\n0.118192 0.290443 0.588811 Tl\n0.503402 0.192344 0.221818 Tl\n0.522162 0.459632 0.601389 Cu\n0.032266 0.964696 0.099589 Cu\n0.956165 0.043203 0.904527 Cu\n0.479701 0.525750 0.397177 Cu\n0.112047 0.660399 0.965419 As\n0.612230 0.140952 0.488395 As\n0.725491 0.390204 0.811835 As\n0.767518 0.105872 0.701390 As\n0.237942 0.889455 0.304469 As\n0.266792 0.606556 0.187727 As\n0.395608 0.843674 0.516216 As\n0.890166 0.359022 0.026211 As\n0.488183 0.797415 0.767253 Pb\n0.896654 0.751464 0.395341 Pb\n0.594107 0.744290 0.101130 Pb\n0.273131 0.582020 0.833060 S\n0.215752 0.864296 0.963828 S\n0.462501 0.240956 0.696916 S\n0.705012 0.557825 0.664415 S\n0.783510 0.064820 0.349703 S\n0.708855 0.545245 0.918510 S\n0.785387 0.947314 0.595382 S\n0.714576 0.350712 0.472365 S\n0.765153 0.949963 0.847750 S\n0.027370 0.257273 0.809762 S\n0.961684 0.750270 0.198326 S\n0.234412 0.042934 0.158901 S\n0.284124 0.640458 0.525993 S\n0.232278 0.041637 0.405419 S\n0.268460 0.458729 0.086836 S\n0.225546 0.937281 0.644562 S\n0.289752 0.443691 0.332819 S\n0.545287 0.745854 0.299374 S\n0.784414 0.146823 0.042074 S\n0.741445 0.441017 0.162537 S\n",
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"elements": [
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"Cu",
"As",
"Pb",
"S"
],
"chemical_system": "As-Cu-Pb-S-Tl",
"density": 4.758692768623201,
"density_atomic": 0.03989533262991936,
"volume": 952.4923717894268,
"volume_molar": 15.094850357216266,
"formula_full": "Tl3 Cu4 As8 Pb3 S20",
"formula_reduced": "Tl3Cu4As8Pb3S20",
"formula_anonymous": "A3B3C4D8E20",
"energy": -171.75328288,
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"updated_at": "2021-11-28T01:37:10.990000Z",
"spacegroup": 1
},
{
"id": "mp-743547",
"created_at": "2022-09-04T14:45:54.008165Z",
"structure_string": "Zn10 Fe20 O40\n1.0\n5.221391 0.022319 3.002980\n1.766711 4.910624 2.992912\n0.024208 -0.043517 29.992927\nZn Fe O\n10 20 40\ndirect\n0.137571 0.126107 0.022237 Zn\n0.134103 0.125192 0.223933 Zn\n0.134839 0.120679 0.423857 Zn\n0.002798 0.502328 0.099234 Zn\n0.003086 0.499851 0.299314 Zn\n0.497222 0.999442 0.701041 Zn\n0.998324 0.498295 0.500527 Zn\n0.998128 0.497114 0.701136 Zn\n0.497366 0.001022 0.900194 Zn\n0.002801 0.497626 0.899777 Zn\n0.497845 0.497165 0.999807 Fe\n0.497032 0.501051 0.098806 Fe\n0.498278 0.006393 0.099508 Fe\n0.497545 0.496976 0.201255 Fe\n0.500068 0.499149 0.298919 Fe\n0.865167 0.881585 0.175346 Fe\n0.499017 0.003824 0.299595 Fe\n0.495704 0.499695 0.401218 Fe\n0.129796 0.128158 0.626035 Fe\n0.497908 0.499198 0.500669 Fe\n0.867541 0.878574 0.375225 Fe\n0.496953 0.002588 0.500046 Fe\n0.498745 0.501807 0.601599 Fe\n0.134540 0.135092 0.822778 Fe\n0.498733 0.499217 0.700667 Fe\n0.860154 0.872530 0.578055 Fe\n0.500935 0.501155 0.798814 Fe\n0.498389 0.498638 0.898611 Fe\n0.866322 0.866974 0.776681 Fe\n0.866665 0.869297 0.975347 Fe\n0.273687 0.251834 0.050600 O\n0.272356 0.721291 0.049968 O\n0.272895 0.256680 0.143872 O\n0.266770 0.745694 0.149136 O\n0.269721 0.257747 0.250528 O\n0.725334 0.255106 0.051572 O\n0.734046 0.273049 0.149356 O\n0.733381 0.745453 0.054482 O\n0.279098 0.247150 0.343655 O\n0.269316 0.721741 0.251612 O\n0.265347 0.738428 0.350278 O\n0.269321 0.251460 0.452038 O\n0.727536 0.260279 0.251685 O\n0.732713 0.746778 0.150626 O\n0.733918 0.270117 0.350332 O\n0.728028 0.755067 0.254883 O\n0.266071 0.249754 0.547618 O\n0.266724 0.716701 0.453195 O\n0.269022 0.741250 0.551328 O\n0.267718 0.270599 0.647548 O\n0.722055 0.253863 0.453748 O\n0.734494 0.740032 0.351383 O\n0.727793 0.271416 0.552812 O\n0.731184 0.745927 0.454751 O\n0.270446 0.270794 0.744259 O\n0.272286 0.729360 0.650668 O\n0.271736 0.726392 0.749476 O\n0.271123 0.271301 0.845406 O\n0.729812 0.275444 0.649970 O\n0.726217 0.741525 0.551826 O\n0.726806 0.271722 0.749123 O\n0.730357 0.732363 0.654944 O\n0.264700 0.264137 0.942436 O\n0.277283 0.735239 0.846919 O\n0.265164 0.729718 0.948561 O\n0.734108 0.278517 0.846540 O\n0.733592 0.734288 0.751456 O\n0.742347 0.744550 0.853199 O\n0.732934 0.265939 0.947312 O\n0.738986 0.734572 0.950672 O\n",
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],
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"formula_full": "Zn10 Fe20 O40",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:37:13.269000Z",
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}
]
}