{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=10181","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=10179","results":[{"id":"mp-865915","created_at":"2022-09-04T14:41:25.351354Z","structure_string":"Li2 Ac1 Pb1\n1.0\n0.000000 3.675402 3.675402\n3.675402 0.000000 3.675402\n3.675402 3.675402 0.000000\nLi Ac Pb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Pb\n","nsites":4,"nelements":3,"elements":["Li","Ac","Pb"],"chemical_system":"Ac-Li-Pb","density":7.493109134043227,"density_atomic":0.04028241076485474,"volume":99.29892288099813,"volume_molar":14.949802272643886,"formula_full":"Li2 Ac1 Pb1","formula_reduced":"Li2AcPb","formula_anonymous":"ABC2","energy":-12.8768259,"energy_per_atom":-3.219206475,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-12.8768259,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0021098,"is_theoretical":true,"updated_at":"2021-11-28T01:35:21.285000Z","spacegroup":225},{"id":"mp-1228132","created_at":"2022-09-04T14:41:25.354694Z","structure_string":"Ba6 Nd2 Y1 Mo3 O18\n1.0\n4.329001 9.551604 0.000000\n-4.329001 9.551604 0.000000\n0.000000 1.923614 5.779082\nBa Nd Y Mo O\n6 2 1 3 18\ndirect\n0.916358 0.415743 0.334074 Ba\n0.250205 0.749795 0.000000 Ba\n0.584257 0.083642 0.665926 Ba\n0.749795 0.250205 0.000000 Ba\n0.083642 0.584257 0.665926 Ba\n0.415743 0.916358 0.334074 Ba\n0.166681 0.166681 0.833444 Nd\n0.833319 0.833319 0.166556 Nd\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.500000 Mo\n0.334982 0.334982 0.164155 Mo\n0.665018 0.665018 0.835845 Mo\n0.899643 0.431968 0.833591 O\n0.231219 0.768781 0.500000 O\n0.568032 0.100357 0.166409 O\n0.768781 0.231219 0.500000 O\n0.100357 0.568032 0.166409 O\n0.431968 0.899643 0.833591 O\n0.751442 0.751442 0.547082 O\n0.422440 0.422440 0.867828 O\n0.089929 0.089929 0.212262 O\n0.910071 0.910071 0.787738 O\n0.577560 0.577560 0.132172 O\n0.248558 0.248558 0.452918 O\n0.067077 0.067077 0.698407 O\n0.729613 0.729613 0.033062 O\n0.402412 0.402412 0.362848 O\n0.932923 0.932923 0.301593 O\n0.597588 0.597588 0.637152 O\n0.270387 0.270387 0.966938 O\n","nsites":30,"nelements":5,"elements":["Ba","Nd","Y","Mo","O"],"chemical_system":"Ba-Mo-Nd-O-Y","density":6.174802003726048,"density_atomic":0.06277235286765737,"volume":477.9174051871028,"volume_molar":9.593619618968958,"formula_full":"Ba6 Nd2 Y1 Mo3 O18","formula_reduced":"Ba6Nd2Y(MoO6)3","formula_anonymous":"AB2C3D6E18","energy":-239.42692079,"energy_per_atom":-7.980897359666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-217.45492079,"band_gap":1.1591000000000005,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.0003964,"is_theoretical":true,"updated_at":"2021-11-28T01:35:18.078000Z","spacegroup":12},{"id":"mp-1048397","created_at":"2022-09-04T14:41:25.356475Z","structure_string":"Ba2 Al2 Ni8 O14\n1.0\n2.996086 -5.189373 0.000000\n2.996086 5.189373 0.000000\n0.000000 0.000000 10.133877\nBa Al Ni O\n2 2 8 14\ndirect\n0.666667 0.333333 0.492708 Ba\n0.333333 0.666667 0.992708 Ba\n0.666667 0.333333 0.872492 Al\n0.333333 0.666667 0.372492 Al\n0.824773 0.175227 0.189723 Ni\n0.649547 0.824773 0.689723 Ni\n0.175227 0.350453 0.689723 Ni\n0.824773 0.649547 0.189723 Ni\n0.350453 0.175227 0.189723 Ni\n0.175227 0.824773 0.689723 Ni\n0.000000 0.000000 0.437343 Ni\n0.000000 0.000000 0.937343 Ni\n0.825905 0.174095 0.994116 O\n0.651810 0.825905 0.494116 O\n0.174095 0.348190 0.494116 O\n0.825905 0.651810 0.994116 O\n0.348190 0.174095 0.994116 O\n0.174095 0.825905 0.494116 O\n0.000000 0.000000 0.753922 O\n0.000000 0.000000 0.253922 O\n0.490151 0.509849 0.275338 O\n0.980303 0.490151 0.775338 O\n0.509849 0.019697 0.775338 O\n0.490151 0.980303 0.275338 O\n0.509849 0.490151 0.775338 O\n0.019697 0.509849 0.275338 O\n","nsites":26,"nelements":4,"elements":["Ba","Al","Ni","O"],"chemical_system":"Al-Ba-Ni-O","density":5.386311179964073,"density_atomic":0.08250847505541181,"volume":315.11914360965557,"volume_molar":7.298814765338463,"formula_full":"Ba2 Al2 Ni8 O14","formula_reduced":"BaAlNi4O7","formula_anonymous":"ABC4D7","energy":-170.83066294,"energy_per_atom":-6.570410113076923,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-140.88466294,"band_gap":0.415,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":18.0000407,"is_theoretical":true,"updated_at":"2021-11-28T01:35:24.028000Z","spacegroup":186},{"id":"mp-1184407","created_at":"2022-09-04T14:41:25.898209Z","structure_string":"Eu6 Ho2\n1.0\n3.821019 -6.618198 0.000000\n3.821019 6.618198 0.000000\n0.000000 0.000000 6.120320\nEu Ho\n6 2\ndirect\n0.170062 0.340123 0.250000 Eu\n0.659877 0.829938 0.250000 Eu\n0.170062 0.829938 0.250000 Eu\n0.829938 0.659877 0.750000 Eu\n0.340123 0.170062 0.750000 Eu\n0.829938 0.170062 0.750000 Eu\n0.333333 0.666667 0.750000 Ho\n0.666667 0.333333 0.250000 Ho\n","nsites":8,"nelements":2,"elements":["Eu","Ho"],"chemical_system":"Eu-Ho","density":6.66075311993803,"density_atomic":0.02584442703009636,"volume":309.5444906046413,"volume_molar":23.301506173795588,"formula_full":"Eu6 Ho2","formula_reduced":"Eu3Ho","formula_anonymous":"AB3","energy":-70.04505884,"energy_per_atom":-8.755632355,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-70.04505884,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":44.6023603,"is_theoretical":true,"updated_at":"2021-11-28T01:35:23.336000Z","spacegroup":194},{"id":"mp-26156","created_at":"2022-09-04T14:41:25.370438Z","structure_string":"Mn2 P8 O24\n1.0\n4.086607 6.245180 0.000000\n-4.086607 6.245180 0.000000\n0.000000 4.414811 9.019020\nMn P O\n2 8 24\ndirect\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.751330 0.265284 0.473561 P\n0.734716 0.248670 0.026439 P\n0.692257 0.662098 0.814124 P\n0.265284 0.751330 0.973561 P\n0.248670 0.734716 0.526439 P\n0.337902 0.307743 0.685876 P\n0.662098 0.692257 0.314124 P\n0.307743 0.337902 0.185876 P\n0.665395 0.462871 0.346853 O\n0.198313 0.341201 0.343330 O\n0.801687 0.658799 0.656670 O\n0.822258 0.335882 0.565198 O\n0.335882 0.822258 0.065198 O\n0.462871 0.665395 0.846853 O\n0.309647 0.162382 0.143608 O\n0.209978 0.547574 0.077238 O\n0.547574 0.209978 0.577238 O\n0.098944 0.888964 0.900459 O\n0.334605 0.537129 0.653147 O\n0.341201 0.198313 0.843330 O\n0.837618 0.690353 0.356392 O\n0.111036 0.901056 0.599541 O\n0.888964 0.098944 0.400459 O\n0.664118 0.177742 0.934802 O\n0.658799 0.801687 0.156670 O\n0.177742 0.664118 0.434802 O\n0.901056 0.111036 0.099541 O\n0.452426 0.790022 0.422762 O\n0.790022 0.452426 0.922762 O\n0.690353 0.837618 0.856392 O\n0.537129 0.334605 0.153147 O\n0.162382 0.309647 0.643608 O\n","nsites":34,"nelements":3,"elements":["Mn","P","O"],"chemical_system":"Mn-O-P","density":2.6751735628968096,"density_atomic":0.07385531190481497,"volume":460.359575000094,"volume_molar":8.153971061365716,"formula_full":"Mn2 P8 O24","formula_reduced":"Mn(PO3)4","formula_anonymous":"AB4C12","energy":-261.00465962,"energy_per_atom":-7.676607635882353,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-241.18065962,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.0014039,"is_theoretical":true,"updated_at":"2021-11-28T01:35:21.110000Z","spacegroup":15},{"id":"mp-887374","created_at":"2022-09-04T14:41:25.378321Z","structure_string":"Li12 Mn2 V6 P12 O48\n1.0\n8.611413 0.000000 0.000000\n-0.673309 8.625282 0.000000\n-3.539628 -3.758637 11.623123\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.995053 0.006210 0.126547 Li\n0.991983 0.004973 0.624620 Li\n0.713994 0.289554 0.376490 Li\n0.500374 0.500776 0.251243 Li\n0.712008 0.287399 0.874464 Li\n0.500000 0.500000 0.500000 Li\n0.287992 0.712601 0.125536 Li\n0.499626 0.499224 0.748757 Li\n0.500000 0.500000 0.000000 Li\n0.286006 0.710446 0.623510 Li\n0.008017 0.995027 0.375380 Li\n0.004947 0.993790 0.873453 Li\n0.942014 0.625204 0.682851 Mn\n0.057986 0.374796 0.317149 Mn\n0.942263 0.622146 0.180836 V\n0.620277 0.942904 0.430351 V\n0.380342 0.057042 0.070726 V\n0.619658 0.942958 0.929274 V\n0.379723 0.057096 0.569649 V\n0.057737 0.377854 0.819164 V\n0.715619 0.287295 0.125082 P\n0.860806 0.663415 0.433034 P\n0.661451 0.862899 0.181818 P\n0.715950 0.287723 0.625208 P\n0.862851 0.661252 0.931002 P\n0.661382 0.866701 0.682523 P\n0.338618 0.133299 0.317477 P\n0.137149 0.338748 0.068998 P\n0.284050 0.712277 0.374792 P\n0.338549 0.137101 0.818182 P\n0.139194 0.336585 0.566966 P\n0.284381 0.712705 0.874918 P\n0.989096 0.659946 0.044805 O\n0.946011 0.611755 0.337679 O\n0.743736 0.171303 0.017850 O\n0.986607 0.661610 0.548223 O\n0.830472 0.263635 0.236797 O\n0.845005 0.842869 0.195247 O\n0.735854 0.461665 0.113585 O\n0.840395 0.847063 0.450057 O\n0.950286 0.598976 0.835293 O\n0.742439 0.172630 0.516644 O\n0.828426 0.258074 0.734400 O\n0.846025 0.854828 0.698152 O\n0.702370 0.544301 0.398472 O\n0.600891 0.949811 0.086531 O\n0.661367 0.987592 0.295769 O\n0.540209 0.262346 0.135554 O\n0.740957 0.463498 0.615533 O\n0.543673 0.704061 0.147583 O\n0.843045 0.843744 0.944399 O\n0.702934 0.544748 0.896993 O\n0.597735 0.951624 0.586569 O\n0.453266 0.293809 0.351138 O\n0.656968 0.990395 0.796250 O\n0.539132 0.265774 0.633998 O\n0.460868 0.734226 0.366002 O\n0.343032 0.009605 0.203750 O\n0.546734 0.706191 0.648862 O\n0.402265 0.048376 0.413431 O\n0.297066 0.455252 0.103007 O\n0.156955 0.156256 0.055601 O\n0.456327 0.295939 0.852417 O\n0.259043 0.536502 0.384467 O\n0.459791 0.737654 0.864446 O\n0.338633 0.012408 0.704231 O\n0.399109 0.050189 0.913469 O\n0.297630 0.455699 0.601528 O\n0.153975 0.145172 0.301848 O\n0.171574 0.741926 0.265600 O\n0.257561 0.827370 0.483356 O\n0.049714 0.401024 0.164707 O\n0.159605 0.152937 0.549943 O\n0.264146 0.538335 0.886415 O\n0.154995 0.157131 0.804753 O\n0.169528 0.736365 0.763203 O\n0.013393 0.338390 0.451777 O\n0.256264 0.828697 0.982150 O\n0.053989 0.388245 0.662321 O\n0.010904 0.340054 0.955195 O\n","nsites":80,"nelements":5,"elements":["Li","Mn","V","P","O"],"chemical_system":"Li-Mn-O-P-V","density":3.1515046088032124,"density_atomic":0.09266578986381221,"volume":863.3175211431673,"volume_molar":6.498774541123038,"formula_full":"Li12 Mn2 V6 P12 O48","formula_reduced":"Li6MnV3(PO4)6","formula_anonymous":"AB3C6D6E24","energy":-610.2561102699999,"energy_per_atom":-7.628201378374999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-563.74411027,"band_gap":0.8588,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":20.0,"is_theoretical":true,"updated_at":"2021-11-28T01:35:15.472000Z","spacegroup":2},{"id":"mp-1232059","created_at":"2022-09-04T14:41:25.380121Z","structure_string":"Sm8 Mg4 Se16\n1.0\n6.922597 0.000000 0.000000\n0.000000 8.446466 0.000000\n0.000000 0.000000 14.465745\nSm Mg Se\n8 4 16\ndirect\n0.500000 0.000000 0.000000 Sm\n0.000000 0.000000 0.500000 Sm\n0.000000 0.500000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.001895 0.750000 0.233953 Sm\n0.998105 0.250000 0.766047 Sm\n0.501895 0.250000 0.266047 Sm\n0.498105 0.750000 0.733953 Sm\n0.917293 0.250000 0.092442 Mg\n0.082707 0.750000 0.907558 Mg\n0.417293 0.750000 0.407558 Mg\n0.582707 0.250000 0.592442 Mg\n0.743789 0.010079 0.168929 Se\n0.256211 0.989921 0.831071 Se\n0.243789 0.989921 0.331071 Se\n0.756211 0.010079 0.668929 Se\n0.756211 0.489921 0.668929 Se\n0.243789 0.510079 0.331071 Se\n0.256211 0.510079 0.831071 Se\n0.743789 0.489921 0.168929 Se\n0.246982 0.750000 0.070693 Se\n0.753018 0.250000 0.929307 Se\n0.746982 0.250000 0.429307 Se\n0.253018 0.750000 0.570693 Se\n0.284519 0.250000 0.091797 Se\n0.715481 0.750000 0.908203 Se\n0.784519 0.750000 0.408203 Se\n0.215481 0.250000 0.591797 Se\n","nsites":28,"nelements":3,"elements":["Sm","Mg","Se"],"chemical_system":"Mg-Se-Sm","density":5.032580719228247,"density_atomic":0.03310344088288418,"volume":845.833522232945,"volume_molar":18.191887608619233,"formula_full":"Sm8 Mg4 Se16","formula_reduced":"Sm2MgSe4","formula_anonymous":"AB2C4","energy":-154.32590512,"energy_per_atom":-5.5116394685714285,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-146.77390512,"band_gap":2.037,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.001892,"is_theoretical":true,"updated_at":"2021-11-28T01:35:20.324000Z","spacegroup":62},{"id":"mp-1120794","created_at":"2022-09-04T14:41:25.398466Z","structure_string":"Na8 Ti4 F20\n1.0\n5.429579 0.000000 0.000000\n0.000000 7.560177 0.000000\n0.000000 3.355994 10.767630\nNa Ti F\n8 4 20\ndirect\n0.944288 0.348157 0.316263 Na\n0.444288 0.651843 0.183737 Na\n0.055712 0.651843 0.683737 Na\n0.555712 0.348157 0.816263 Na\n0.489072 0.146963 0.137460 Na\n0.989072 0.853037 0.362540 Na\n0.510928 0.853037 0.862540 Na\n0.010928 0.146963 0.637460 Na\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.741580 0.487065 0.628961 F\n0.241580 0.512935 0.871039 F\n0.258420 0.512935 0.371039 F\n0.758420 0.487065 0.128961 F\n0.723377 0.618441 0.359865 F\n0.223377 0.381559 0.140135 F\n0.276623 0.381559 0.640135 F\n0.776623 0.618441 0.859865 F\n0.655060 0.251500 0.495831 F\n0.155060 0.748500 0.004169 F\n0.344940 0.748500 0.504169 F\n0.844940 0.251500 0.995831 F\n0.843776 0.053268 0.830329 F\n0.343776 0.946732 0.669671 F\n0.156224 0.946732 0.169671 F\n0.656224 0.053268 0.330329 F\n0.694893 0.892773 0.071869 F\n0.194893 0.107227 0.428131 F\n0.305107 0.107227 0.928131 F\n0.805107 0.892773 0.571869 F\n","nsites":32,"nelements":3,"elements":["Na","Ti","F"],"chemical_system":"F-Na-Ti","density":2.8377982245742825,"density_atomic":0.07239886114396335,"volume":441.9959028964391,"volume_molar":8.31800482058015,"formula_full":"Na8 Ti4 F20","formula_reduced":"Na2TiF5","formula_anonymous":"AB2C5","energy":-187.07160061,"energy_per_atom":-5.8459875190625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-177.83160061,"band_gap":0.1873999999999998,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.9990554,"is_theoretical":true,"updated_at":"2021-11-28T01:35:19.671000Z","spacegroup":14},{"id":"mp-1221981","created_at":"2022-09-04T14:41:25.407059Z","structure_string":"Mn4 In4 Cu4\n1.0\n-2.786520 -4.763308 0.000000\n-2.733301 4.732561 0.000000\n0.000000 0.000000 -7.906052\nMn In Cu\n4 4 4\ndirect\n0.667311 0.333685 0.575939 Mn\n0.300095 0.650083 0.451324 Mn\n0.300095 0.650083 0.048676 Mn\n0.667311 0.333685 0.924061 Mn\n0.652243 0.825935 0.750000 In\n0.830312 0.663776 0.250000 In\n0.830780 0.167108 0.250000 In\n0.344923 0.172160 0.250000 In\n0.037183 0.018609 0.516124 Cu\n0.037183 0.018609 0.983876 Cu\n0.166253 0.352841 0.750000 Cu\n0.166311 0.813428 0.750000 Cu\n","nsites":12,"nelements":3,"elements":["Mn","In","Cu"],"chemical_system":"Cu-In-Mn","density":7.479142581727786,"density_atomic":0.057916915482039026,"volume":207.1933544824464,"volume_molar":10.397896210248911,"formula_full":"Mn4 In4 Cu4","formula_reduced":"MnInCu","formula_anonymous":"ABC","energy":-59.37260038,"energy_per_atom":-4.947716698333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-59.37260038,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":15.541107,"is_theoretical":true,"updated_at":"2021-11-28T01:35:17.024000Z","spacegroup":38},{"id":"mp-850973","created_at":"2022-09-04T14:41:25.449993Z","structure_string":"V6 O10 F2\n1.0\n-4.608836 -0.000389 0.001801\n0.002645 4.583824 -6.108370\n0.000713 -4.599430 -3.065406\nV O F\n6 10 2\ndirect\n0.537932 0.671570 0.153203 V\n0.037754 0.996017 0.013117 V\n0.989847 0.670198 0.666883 V\n0.490194 0.997059 0.498849 V\n0.498494 0.353389 0.833903 V\n0.998116 0.313814 0.334493 V\n0.792274 0.422709 0.632938 O\n0.292503 0.242902 0.534552 O\n0.802479 0.099912 0.290405 O\n0.303017 0.566837 0.875867 O\n0.793282 0.776020 0.969332 O\n0.292169 0.890250 0.196047 O\n0.681684 0.761160 0.462310 O\n0.180562 0.904783 0.704398 O\n0.706692 0.437434 0.136043 O\n0.206115 0.229584 0.031015 O\n0.697675 0.102845 0.808038 F\n0.199212 0.563519 0.358604 F\n","nsites":18,"nelements":3,"elements":["V","O","F"],"chemical_system":"F-O-V","density":4.305449342323444,"density_atomic":0.09266630432543681,"volume":194.24536384644637,"volume_molar":6.498738461448418,"formula_full":"V6 O10 F2","formula_reduced":"V3O5F","formula_anonymous":"AB3C5","energy":-154.55954516,"energy_per_atom":-8.586641397777777,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-136.56554516,"band_gap":0.2170999999999998,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.9999286,"is_theoretical":true,"updated_at":"2021-11-28T01:35:12.759000Z","spacegroup":4},{"id":"mp-644369","created_at":"2022-09-04T14:41:25.468444Z","structure_string":"Ba2 Bi2 O6\n1.0\n4.331788 0.000000 0.000000\n0.936058 6.214058 0.000000\n2.159822 0.854762 7.215172\nBa Bi O\n2 2 6\ndirect\n0.498888 0.261699 0.338863 Ba\n0.694545 0.678881 0.642548 Ba\n0.416108 0.823143 0.103091 Bi\n0.039574 0.187524 0.857832 Bi\n0.240455 0.427014 0.649325 O\n0.953000 0.071593 0.521766 O\n0.061725 0.577432 0.173468 O\n0.748653 0.677948 0.284077 O\n0.210527 0.896770 0.456375 O\n0.636526 0.397996 0.972656 O\n","nsites":10,"nelements":3,"elements":["Ba","Bi","O"],"chemical_system":"Ba-Bi-O","density":6.7425294688418225,"density_atomic":0.05148856819919058,"volume":194.21786912608698,"volume_molar":11.696073459845541,"formula_full":"Ba2 Bi2 O6","formula_reduced":"BaBiO3","formula_anonymous":"ABC3","energy":-54.17050556,"energy_per_atom":-5.417050556,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-53.20450556,"band_gap":0.1010999999999997,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0008315,"is_theoretical":true,"updated_at":"2021-11-28T01:35:19.251000Z","spacegroup":1},{"id":"mp-531264","created_at":"2022-09-04T14:41:25.468684Z","structure_string":"Mg3 Fe22 O36\n1.0\n4.472812 0.055373 3.202442\n1.672632 4.153642 3.205787\n0.522920 0.383437 32.979865\nMg Fe O\n3 22 36\ndirect\n0.327937 0.331073 0.885402 Mg\n0.500000 0.500000 0.916667 Mg\n0.672063 0.668927 0.947931 Mg\n0.122080 0.137281 0.029449 Fe\n0.329977 0.331982 0.062269 Fe\n0.137953 0.139186 0.194534 Fe\n0.334510 0.334959 0.226071 Fe\n0.652362 0.649771 0.115260 Fe\n0.142061 0.144437 0.358442 Fe\n0.849366 0.847504 0.146787 Fe\n0.338520 0.339398 0.390319 Fe\n0.656966 0.655025 0.278871 Fe\n0.146578 0.149615 0.522700 Fe\n0.853422 0.850385 0.310634 Fe\n0.343034 0.344975 0.554463 Fe\n0.661480 0.660602 0.443014 Fe\n0.150634 0.152496 0.686546 Fe\n0.857939 0.855563 0.474891 Fe\n0.347638 0.350229 0.718073 Fe\n0.665490 0.665041 0.607262 Fe\n0.157053 0.137135 0.850295 Fe\n0.862047 0.860814 0.638799 Fe\n0.670023 0.668018 0.771065 Fe\n0.877920 0.862719 0.803885 Fe\n0.842947 0.862865 0.983038 Fe\n0.053109 0.722159 0.078094 O\n0.429974 0.053250 0.126759 O\n0.713590 0.435083 0.020598 O\n0.262564 0.554254 0.159363 O\n0.551156 0.934853 0.050590 O\n0.059399 0.725947 0.241941 O\n0.929512 0.257344 0.099593 O\n0.437116 0.057815 0.290575 O\n0.725530 0.429366 0.181566 O\n0.265725 0.560533 0.323611 O\n0.553298 0.931800 0.214518 O\n0.063925 0.730998 0.406280 O\n0.931836 0.264075 0.262790 O\n0.441021 0.062790 0.454846 O\n0.729709 0.434253 0.345491 O\n0.270291 0.565747 0.487842 O\n0.558979 0.937210 0.378487 O\n0.068164 0.735925 0.570544 O\n0.936075 0.269002 0.427053 O\n0.446702 0.068200 0.618815 O\n0.734275 0.439467 0.509723 O\n0.274470 0.570634 0.651767 O\n0.562884 0.942185 0.542759 O\n0.070488 0.742656 0.733740 O\n0.940601 0.274053 0.591392 O\n0.448844 0.065147 0.782744 O\n0.737436 0.445746 0.673970 O\n0.286410 0.564917 0.812736 O\n0.570026 0.946750 0.706574 O\n0.087349 0.737734 0.905763 O\n0.946891 0.277841 0.755240 O\n0.429900 0.083528 0.959587 O\n0.743303 0.449895 0.839869 O\n0.256697 0.550105 0.993464 O\n0.570100 0.916472 0.873746 O\n0.912651 0.262266 0.927570 O\n","nsites":61,"nelements":3,"elements":["Mg","Fe","O"],"chemical_system":"Fe-Mg-O","density":5.201663045363187,"density_atomic":0.10177634435658145,"volume":599.3534193592343,"volume_molar":5.917033862899374,"formula_full":"Mg3 Fe22 O36","formula_reduced":"Mg3(Fe11O18)2","formula_anonymous":"A3B22C36","energy":-467.84693916,"energy_per_atom":-7.669621953442623,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-393.48293916,"band_gap":1.0484,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":110.0002291,"is_theoretical":true,"updated_at":"2021-11-28T01:35:19.648000Z","spacegroup":2}]}