{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=10145","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=10143","results":[{"id":"mp-1233107","created_at":"2022-09-04T14:48:16.355431Z","structure_string":"Ba6 Mg1 Nb2 Ir1 Cl2 O12\n1.0\n6.166315 -0.139006 0.317475\n-3.203588 5.270744 -0.317541\n0.760232 -0.438969 15.460813\nBa Mg Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.327592 0.672384 0.370642 Ba\n0.340148 0.659859 0.785078 Ba\n0.694446 0.305559 0.641866 Ba\n0.633811 0.366205 0.915954 Ba\n0.277133 0.722901 0.033146 Ba\n0.719734 0.280241 0.235189 Ba\n0.468707 0.531258 0.161488 Mg\n0.992904 0.007115 0.815913 Nb\n0.023848 0.976125 0.178831 Nb\n0.989441 0.010571 0.002007 Ir\n0.693098 0.306881 0.436340 Cl\n0.334578 0.665434 0.580192 Cl\n0.149818 0.313323 0.919403 O\n0.319860 0.181084 0.753686 O\n0.200405 0.316679 0.251895 O\n0.818939 0.680161 0.753684 O\n0.833881 0.166141 0.769462 O\n0.798594 0.683206 0.080930 O\n0.183954 0.815995 0.225769 O\n0.316803 0.201373 0.080936 O\n0.849680 0.150345 0.100052 O\n0.686694 0.850220 0.919402 O\n0.683288 0.799578 0.251893 O\n0.141810 0.858195 0.901421 O\n","nsites":24,"nelements":6,"elements":["Ba","Mg","Nb","Ir","Cl","O"],"chemical_system":"Ba-Cl-Ir-Mg-Nb-O","density":5.006247094994362,"density_atomic":0.048587291832885814,"volume":493.956322623354,"volume_molar":12.394477100540877,"formula_full":"Ba6 Mg1 Nb2 Ir1 Cl2 O12","formula_reduced":"Ba6MgNb2Ir(ClO6)2","formula_anonymous":"ABC2D2E6F12","energy":-171.38639649,"energy_per_atom":-7.14109985375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-161.91439649,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.9994834,"is_theoretical":true,"updated_at":"2021-11-28T01:38:52.317000Z","spacegroup":8},{"id":"mp-756873","created_at":"2022-09-04T14:48:16.382493Z","structure_string":"Li4 Cr2 O8\n1.0\n5.193492 0.000000 0.000000\n-2.154606 -4.826986 0.000000\n-2.554377 0.071266 -7.340760\nLi Cr O\n4 2 8\ndirect\n0.768825 0.283683 0.178231 Li\n0.980421 0.741335 0.466448 Li\n0.059098 0.276697 0.564518 Li\n0.199443 0.237369 0.978725 Li\n0.405897 0.717644 0.248295 Cr\n0.596247 0.277251 0.747992 Cr\n0.258730 0.875022 0.072454 O\n0.502016 0.487389 0.184629 O\n0.715472 0.960805 0.377722 O\n0.147571 0.543816 0.355526 O\n0.824369 0.458039 0.627858 O\n0.321691 0.019486 0.617000 O\n0.425049 0.450598 0.796542 O\n0.793073 0.180067 0.944360 O\n","nsites":14,"nelements":3,"elements":["Li","Cr","O"],"chemical_system":"Cr-Li-O","density":2.343853498708222,"density_atomic":0.0760766716671561,"volume":184.02487507933517,"volume_molar":7.915883579065518,"formula_full":"Li4 Cr2 O8","formula_reduced":"Li2CrO4","formula_anonymous":"AB2C4","energy":-94.77590058,"energy_per_atom":-6.769707184285714,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-85.28190058,"band_gap":2.502,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:38:54.596000Z","spacegroup":1},{"id":"mp-753239","created_at":"2022-09-04T14:48:16.421198Z","structure_string":"Li2 Sn2 P2 H2 O10\n1.0\n5.925812 -0.108485 0.093093\n-2.437245 7.757407 0.206424\n-0.667920 -1.982073 4.731439\nLi Sn P H O\n2 2 2 2 10\ndirect\n0.399116 0.824072 0.749908 Li\n0.600884 0.175928 0.250092 Li\n0.000000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.354629 0.220263 0.649675 P\n0.645371 0.779737 0.350325 P\n0.047911 0.300209 0.372323 H\n0.952089 0.699791 0.627677 H\n0.065148 0.760681 0.819913 O\n0.216485 0.352911 0.677270 O\n0.376337 0.691396 0.356729 O\n0.240872 0.049644 0.362733 O\n0.336107 0.135947 0.889735 O\n0.663893 0.864053 0.110265 O\n0.759128 0.950356 0.637267 O\n0.623663 0.308604 0.643271 O\n0.783515 0.647089 0.322730 O\n0.934852 0.239319 0.180087 O\n","nsites":18,"nelements":5,"elements":["Li","Sn","P","H","O"],"chemical_system":"H-Li-O-P-Sn","density":3.5934237123363033,"density_atomic":0.08195984301718474,"volume":219.61974715136887,"volume_molar":7.3476723945619575,"formula_full":"Li2 Sn2 P2 H2 O10","formula_reduced":"LiSnPHO5","formula_anonymous":"ABCDE5","energy":-119.26107679,"energy_per_atom":-6.625615377222222,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-112.39107679,"band_gap":2.3396,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003464,"is_theoretical":true,"updated_at":"2021-11-28T01:40:02.678000Z","spacegroup":2},{"id":"mp-1175328","created_at":"2022-09-04T14:48:15.289555Z","structure_string":"Li7 Mn5 O12\n1.0\n5.222367 0.000000 0.000000\n2.021114 5.669781 0.000000\n2.024409 1.230945 7.419721\nLi Mn O\n7 5 12\ndirect\n0.494915 0.172871 0.838787 Li\n0.500000 0.000000 0.500000 Li\n0.505085 0.827129 0.161213 Li\n0.495783 0.658062 0.838524 Li\n0.500000 0.500000 0.500000 Li\n0.504217 0.341938 0.161476 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.998680 0.168749 0.328767 Mn\n0.001320 0.831251 0.671233 Mn\n0.994142 0.662096 0.329332 Mn\n0.005858 0.337904 0.670668 Mn\n0.771541 0.316622 0.906894 O\n0.783823 0.157135 0.580725 O\n0.759751 0.984704 0.236825 O\n0.787112 0.850837 0.913596 O\n0.764390 0.653892 0.572687 O\n0.774009 0.488476 0.258123 O\n0.240249 0.015296 0.763175 O\n0.216177 0.842865 0.419275 O\n0.228459 0.683378 0.093106 O\n0.225991 0.511524 0.741877 O\n0.235610 0.346108 0.427313 O\n0.212888 0.149163 0.086404 O\n","nsites":24,"nelements":3,"elements":["Li","Mn","O"],"chemical_system":"Li-Mn-O","density":3.8945988257143838,"density_atomic":0.10924208839179199,"volume":219.69554366193591,"volume_molar":5.512656201153766,"formula_full":"Li7 Mn5 O12","formula_reduced":"Li7Mn5O12","formula_anonymous":"A5B7C12","energy":-169.65341,"energy_per_atom":-7.068892083333334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-153.06941,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":18.0018679,"is_theoretical":true,"updated_at":"2021-11-28T01:38:37.937000Z","spacegroup":2},{"id":"mp-779298","created_at":"2022-09-04T14:48:15.323351Z","structure_string":"Mn8 O13 F3\n1.0\n4.495611 0.000000 0.000000\n0.050452 4.971158 0.000000\n0.431867 0.081690 11.045360\nMn O F\n8 13 3\ndirect\n0.017689 0.246892 0.433445 Mn\n0.011968 0.744140 0.083524 Mn\n0.981734 0.751449 0.565409 Mn\n0.009514 0.265480 0.926000 Mn\n0.497397 0.746223 0.826526 Mn\n0.510514 0.235182 0.677682 Mn\n0.491201 0.244627 0.167432 Mn\n0.493588 0.762943 0.324769 Mn\n0.228286 0.077396 0.054370 O\n0.233047 0.579504 0.443935 O\n0.228426 0.070365 0.555750 O\n0.226184 0.582650 0.944207 O\n0.276137 0.578374 0.195144 O\n0.269076 0.086209 0.307256 O\n0.263662 0.079019 0.805541 O\n0.732634 0.923368 0.194678 O\n0.730256 0.912567 0.692218 O\n0.725221 0.416063 0.804823 O\n0.773798 0.928133 0.443822 O\n0.770274 0.427452 0.056421 O\n0.762246 0.419554 0.554409 O\n0.248105 0.567423 0.683797 F\n0.745584 0.421478 0.311412 F\n0.773462 0.933505 0.947432 F\n","nsites":24,"nelements":3,"elements":["Mn","O","F"],"chemical_system":"F-Mn-O","density":4.739132530422796,"density_atomic":0.09722659455761094,"volume":246.84604155068874,"volume_molar":6.1939233677794014,"formula_full":"Mn8 O13 F3","formula_reduced":"Mn8O13F3","formula_anonymous":"A3B8C13","energy":-190.18854616,"energy_per_atom":-7.924522756666666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-166.52754616,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":27.0003126,"is_theoretical":true,"updated_at":"2021-11-28T01:38:29.318000Z","spacegroup":1},{"id":"mp-1343204","created_at":"2022-09-04T14:48:15.350777Z","structure_string":"Ca3 Bi2 As2 O12\n1.0\n5.516604 0.000000 0.000000\n0.196167 7.200865 0.000000\n0.209354 1.748669 7.455945\nCa Bi As O\n3 2 2 12\ndirect\n0.763511 0.083612 0.697383 Ca\n0.765513 0.716105 0.089687 Ca\n0.260325 0.284241 0.927473 Ca\n0.244410 0.397149 0.415162 Bi\n0.730109 0.593640 0.571721 Bi\n0.798558 0.203016 0.193646 As\n0.319115 0.805282 0.809784 As\n0.496183 0.341221 0.640692 O\n0.923189 0.134472 0.403742 O\n0.443201 0.587835 0.914082 O\n0.516910 0.606420 0.335018 O\n0.006653 0.804718 0.801067 O\n0.002333 0.639232 0.356571 O\n0.484367 0.232329 0.208121 O\n0.008458 0.358631 0.662924 O\n0.427441 0.969399 0.918001 O\n0.469919 0.869311 0.602038 O\n0.875874 0.055376 0.052107 O\n0.949902 0.410448 0.095776 O\n","nsites":19,"nelements":4,"elements":["Ca","Bi","As","O"],"chemical_system":"As-Bi-Ca-O","density":4.9338710531007575,"density_atomic":0.06414966995369635,"volume":296.18235002166534,"volume_molar":9.387641065568724,"formula_full":"Ca3 Bi2 As2 O12","formula_reduced":"Ca3Bi2(AsO6)2","formula_anonymous":"A2B2C3D12","energy":-124.72037486,"energy_per_atom":-6.564230255789474,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-116.47637486000002,"band_gap":0.199,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002526,"is_theoretical":true,"updated_at":"2021-11-28T01:38:52.446000Z","spacegroup":1},{"id":"mp-1094639","created_at":"2022-09-04T14:48:15.352061Z","structure_string":"Mg1 Ga5\n1.0\n1.596159 -7.124899 0.000000\n1.596159 7.124899 0.000000\n0.000000 0.000000 5.005344\nMg Ga\n1 5\ndirect\n0.778672 0.221328 0.500000 Mg\n0.999535 0.000465 0.000000 Ga\n0.334514 0.665486 0.000000 Ga\n0.664770 0.335230 0.000000 Ga\n0.108312 0.891688 0.500000 Ga\n0.447530 0.552470 0.500000 Ga\n","nsites":6,"nelements":2,"elements":["Mg","Ga"],"chemical_system":"Ga-Mg","density":5.439337209852929,"density_atomic":0.05270265096561181,"volume":113.84626560654353,"volume_molar":11.426637274715864,"formula_full":"Mg1 Ga5","formula_reduced":"MgGa5","formula_anonymous":"AB5","energy":-16.75459124,"energy_per_atom":-2.7924318733333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-16.75459124,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0497608,"is_theoretical":true,"updated_at":"2021-11-28T01:40:04.140000Z","spacegroup":38},{"id":"mp-1235059","created_at":"2022-09-04T14:48:15.420940Z","structure_string":"Li1 O8\n1.0\n4.680267 0.030675 1.916040\n1.982558 4.453103 1.541215\n0.569716 -0.340467 5.069074\nLi O\n1 8\ndirect\n0.495530 0.803706 0.803706 Li\n0.842098 0.333358 0.820393 O\n0.150600 0.233297 0.699617 O\n0.150600 0.699617 0.233297 O\n0.842098 0.820393 0.333358 O\n0.838017 0.255822 0.255822 O\n0.153713 0.741225 0.741225 O\n0.142059 0.152549 0.152549 O\n0.843618 0.864795 0.864795 O\n","nsites":9,"nelements":2,"elements":["Li","O"],"chemical_system":"Li-O","density":2.2038983803088397,"density_atomic":0.08852307716082258,"volume":101.66840431506266,"volume_molar":6.802904906998876,"formula_full":"Li1 O8","formula_reduced":"LiO8","formula_anonymous":"AB8","energy":-45.3362327,"energy_per_atom":-5.037359188888889,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-44.0482327,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0222966,"is_theoretical":true,"updated_at":"2021-11-28T01:40:07.188000Z","spacegroup":8},{"id":"mp-759768","created_at":"2022-09-04T14:48:15.302335Z","structure_string":"Li3 Fe8 B8 O24\n1.0\n5.301141 0.000000 0.000000\n0.066757 9.073778 0.000000\n0.117431 0.087727 10.110532\nLi Fe B O\n3 8 8 24\ndirect\n0.655739 0.987240 0.841139 Li\n0.342256 0.000221 0.122712 Li\n0.155054 0.493312 0.840885 Li\n0.838590 0.828450 0.124217 Fe\n0.156173 0.838270 0.374020 Fe\n0.665279 0.654912 0.872747 Fe\n0.349107 0.670759 0.618943 Fe\n0.663769 0.334651 0.369076 Fe\n0.847253 0.168764 0.618942 Fe\n0.335861 0.340526 0.121517 Fe\n0.155942 0.156651 0.871533 Fe\n0.841005 0.831550 0.628684 B\n0.664865 0.663752 0.369849 B\n0.167281 0.830789 0.877252 B\n0.337252 0.671344 0.117645 B\n0.662721 0.328681 0.872597 B\n0.339353 0.330506 0.625117 B\n0.831734 0.164237 0.122136 B\n0.174137 0.173274 0.362114 B\n0.747299 0.971322 0.647178 O\n0.912337 0.831117 0.916054 O\n0.308129 0.956658 0.891188 O\n0.791103 0.785944 0.316349 O\n0.695212 0.711651 0.666677 O\n0.202072 0.799056 0.152262 O\n0.081806 0.810710 0.578895 O\n0.585663 0.689087 0.076205 O\n0.772905 0.527483 0.365351 O\n0.428165 0.685320 0.427405 O\n0.275445 0.701114 0.827906 O\n0.803433 0.452517 0.870548 O\n0.227757 0.536960 0.117856 O\n0.695689 0.287795 0.163794 O\n0.573405 0.302544 0.565091 O\n0.260486 0.470136 0.651132 O\n0.410457 0.327946 0.920305 O\n0.934737 0.194894 0.422290 O\n0.765964 0.195155 0.825641 O\n0.303281 0.302430 0.321643 O\n0.192706 0.211379 0.666021 O\n0.715080 0.030280 0.112243 O\n0.087224 0.179300 0.086546 O\n0.271678 0.039380 0.338891 O\n","nsites":43,"nelements":4,"elements":["Li","Fe","B","O"],"chemical_system":"B-Fe-Li-O","density":3.2029239540575625,"density_atomic":0.08841723759182252,"volume":486.33050716319775,"volume_molar":6.811048302369686,"formula_full":"Li3 Fe8 B8 O24","formula_reduced":"Li3Fe8(BO3)8","formula_anonymous":"A3B8C8D24","energy":-342.60903023,"energy_per_atom":-7.967651865813953,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-308.07303023,"band_gap":0.8362999999999998,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":37.0100954,"is_theoretical":true,"updated_at":"2021-11-28T01:40:08.026000Z","spacegroup":1},{"id":"mp-1223502","created_at":"2022-09-04T14:48:15.315577Z","structure_string":"K2 Ba4 V4 Cl2 O14\n1.0\n2.946875 -5.104138 0.000000\n2.946875 5.104138 0.000000\n0.000000 0.000000 15.273657\nK Ba V Cl O\n2 4 4 2 14\ndirect\n0.333333 0.666667 0.951567 K\n0.666667 0.333333 0.451567 K\n0.333333 0.666667 0.251698 Ba\n0.666667 0.333333 0.751698 Ba\n0.666667 0.333333 0.043265 Ba\n0.333333 0.666667 0.543265 Ba\n0.000000 0.000000 0.631972 V\n0.000000 0.000000 0.369873 V\n0.000000 0.000000 0.131972 V\n0.000000 0.000000 0.869873 V\n0.333333 0.666667 0.748934 Cl\n0.666667 0.333333 0.248934 Cl\n0.000000 0.000000 0.750891 O\n0.000000 0.000000 0.250891 O\n0.839898 0.679797 0.596503 O\n0.839898 0.160102 0.596503 O\n0.320203 0.160102 0.596503 O\n0.160521 0.321042 0.404097 O\n0.160521 0.839479 0.404097 O\n0.678958 0.839479 0.404097 O\n0.160102 0.320203 0.096503 O\n0.160102 0.839898 0.096503 O\n0.679797 0.839898 0.096503 O\n0.839479 0.678958 0.904097 O\n0.839479 0.160521 0.904097 O\n0.321042 0.160521 0.904097 O\n","nsites":26,"nelements":5,"elements":["K","Ba","V","Cl","O"],"chemical_system":"Ba-Cl-K-O-V","density":4.070007466589831,"density_atomic":0.056586938303679134,"volume":459.46999041490017,"volume_molar":10.642280604901462,"formula_full":"K2 Ba4 V4 Cl2 O14","formula_reduced":"KBa2V2ClO7","formula_anonymous":"ABC2D2E7","energy":-191.98666942,"energy_per_atom":-7.38410267,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-174.34066942,"band_gap":3.2799,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0002791,"is_theoretical":true,"updated_at":"2021-11-28T01:40:08.372000Z","spacegroup":186},{"id":"mp-849057","created_at":"2022-09-04T14:48:15.318282Z","structure_string":"Fe2 S2\n1.0\n1.673002 -2.897724 0.000000\n1.673002 2.897724 0.000000\n0.000000 0.000000 5.299104\nFe S\n2 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.333333 0.666667 0.264733 S\n0.666667 0.333333 0.735267 S\n","nsites":4,"nelements":2,"elements":["Fe","S"],"chemical_system":"Fe-S","density":5.682395484413268,"density_atomic":0.07785277095427336,"volume":51.37903186964778,"volume_molar":7.735294050788623,"formula_full":"Fe2 S2","formula_reduced":"FeS","formula_anonymous":"AB","energy":-27.16510916,"energy_per_atom":-6.79127729,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-26.15910916,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.9175223,"is_theoretical":true,"updated_at":"2021-11-28T01:38:48.851000Z","spacegroup":164},{"id":"mp-1032301","created_at":"2022-09-04T14:48:15.349969Z","structure_string":"Na1 Mg6 Co1 O8\n1.0\n8.591020 0.000000 0.000000\n0.000000 4.261481 0.000000\n0.000000 0.000000 4.261481\nNa Mg Co O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.245849 0.000000 0.500000 Mg\n0.754151 0.000000 0.500000 Mg\n0.245849 0.500000 0.000000 Mg\n0.754151 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Co\n0.235394 0.000000 0.000000 O\n0.764606 0.000000 0.000000 O\n0.263781 0.500000 0.500000 O\n0.736219 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n","nsites":16,"nelements":4,"elements":["Na","Mg","Co","O"],"chemical_system":"Co-Mg-Na-O","density":3.7863950368301817,"density_atomic":0.10255436258415515,"volume":156.01481591649062,"volume_molar":5.872144888091218,"formula_full":"Na1 Mg6 Co1 O8","formula_reduced":"NaMg6CoO8","formula_anonymous":"ABC6D8","energy":-98.64973514,"energy_per_atom":-6.16560844625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-91.51573514,"band_gap":0.6229,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":1.9999945,"is_theoretical":true,"updated_at":"2021-11-28T01:38:38.464000Z","spacegroup":123}]}