GET /third-parties/MatprojStructure/?format=api&ordering=elements&page=159
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=elements&page=160",
    "previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=158",
    "results": [
        {
            "id": "mp-1245311",
            "created_at": "2022-09-04T14:40:37.220952Z",
            "structure_string": "Ba50 O50\n1.0\n13.952266 -0.387149 0.151048\n-0.407562 13.938550 -0.464359\n0.141963 -0.436385 13.628525\nBa O\n50 50\ndirect\n0.504869 0.268225 0.776141 Ba\n0.967781 0.828696 0.601817 Ba\n0.885909 0.184933 0.077911 Ba\n0.129794 0.839146 0.027994 Ba\n0.139166 0.088165 0.099641 Ba\n0.751927 0.951715 0.514350 Ba\n0.747876 0.607211 0.452825 Ba\n0.891117 0.880409 0.149298 Ba\n0.936555 0.517206 0.632312 Ba\n0.935352 0.998523 0.847056 Ba\n0.717049 0.662143 0.148273 Ba\n0.244965 0.140781 0.558663 Ba\n0.438572 0.898683 0.742446 Ba\n0.174567 0.538718 0.992509 Ba\n0.773104 0.269041 0.578391 Ba\n0.446678 0.174480 0.247013 Ba\n0.322128 0.286584 0.012195 Ba\n0.208471 0.869355 0.308091 Ba\n0.082860 0.352555 0.161247 Ba\n0.691124 0.109268 0.310692 Ba\n0.706555 0.530364 0.829387 Ba\n0.685356 0.003698 0.039382 Ba\n0.540748 0.883348 0.228419 Ba\n0.222403 0.561697 0.398781 Ba\n0.924961 0.699650 0.898660 Ba\n0.465049 0.028609 0.499099 Ba\n0.198072 0.051989 0.797007 Ba\n0.989797 0.387619 0.409667 Ba\n0.991297 0.143533 0.606908 Ba\n0.410873 0.002913 0.004816 Ba\n0.343875 0.704509 0.144260 Ba\n0.010428 0.685244 0.337334 Ba\n0.985692 0.081682 0.332846 Ba\n0.455827 0.514020 0.951984 Ba\n0.548510 0.760594 0.973713 Ba\n0.589790 0.291183 0.044969 Ba\n0.720052 0.762016 0.685132 Ba\n0.244092 0.847058 0.568754 Ba\n0.240799 0.278288 0.345083 Ba\n0.261772 0.733459 0.833099 Ba\n0.747600 0.382295 0.283170 Ba\n0.495056 0.500864 0.246893 Ba\n0.774796 0.274001 0.854242 Ba\n0.483902 0.349478 0.474360 Ba\n0.884175 0.479006 0.075784 Ba\n0.476832 0.591460 0.670991 Ba\n0.056255 0.288005 0.845273 Ba\n0.267668 0.400476 0.711394 Ba\n0.520421 0.789363 0.487094 Ba\n0.671852 0.026853 0.769454 Ba\n0.548530 0.929736 0.899697 O\n0.329660 0.007057 0.648182 O\n0.364148 0.878155 0.434994 O\n0.605239 0.653163 0.561060 O\n0.032975 0.411763 0.990409 O\n0.579350 0.909200 0.622422 O\n0.061143 0.996104 0.686116 O\n0.188280 0.686561 0.261126 O\n0.606475 0.960239 0.394804 O\n0.388011 0.186530 0.438505 O\n0.787682 0.594634 0.977530 O\n0.815802 0.782662 0.508353 O\n0.079340 0.941369 0.195786 O\n0.260740 0.913262 0.899372 O\n0.339404 0.655224 0.963797 O\n0.286064 0.426136 0.891088 O\n0.573899 0.638067 0.826008 O\n0.867279 0.662729 0.720068 O\n0.363033 0.736382 0.661442 O\n0.095540 0.827924 0.454010 O\n0.451390 0.187018 0.944591 O\n0.791899 0.105833 0.910789 O\n0.559869 0.055672 0.168383 O\n0.451819 0.396002 0.092147 O\n0.045466 0.554330 0.490509 O\n0.930905 0.411226 0.242496 O\n0.774233 0.325068 0.068766 O\n0.029135 0.186646 0.199258 O\n0.512412 0.648491 0.136267 O\n0.609138 0.381314 0.884633 O\n0.099302 0.181505 0.455511 O\n0.661782 0.200751 0.714394 O\n0.908203 0.292658 0.712878 O\n0.064954 0.135467 0.931389 O\n0.816669 0.438672 0.505547 O\n0.814062 0.933200 0.701187 O\n0.370367 0.442774 0.390326 O\n0.190015 0.235754 0.712696 O\n0.814413 0.057471 0.185675 O\n0.382959 0.876483 0.133967 O\n0.889199 0.711679 0.207412 O\n0.147836 0.419478 0.320233 O\n0.435979 0.395369 0.659797 O\n0.965004 0.871881 0.971307 O\n0.679435 0.836256 0.099628 O\n0.843152 0.123399 0.475328 O\n0.673212 0.538124 0.289098 O\n0.104933 0.674536 0.917277 O\n0.593762 0.275056 0.309080 O\n0.275472 0.201477 0.170545 O\n",
            "nsites": 100,
            "nelements": 2,
            "elements": [
                "Ba",
                "O"
            ],
            "chemical_system": "Ba-O",
            "density": 4.8126216549446,
            "density_atomic": 0.03780468991734781,
            "volume": 2645.1744537153845,
            "volume_molar": 15.92961289503015,
            "formula_full": "Ba50 O50",
            "formula_reduced": "BaO",
            "formula_anonymous": "AB",
            "energy": -608.56582748,
            "energy_per_atom": -6.0856582748,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -574.21582748,
            "band_gap": 1.4539,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:35:05.892000Z",
            "spacegroup": 1
        },
        {
            "id": "mp-1244871",
            "created_at": "2022-09-04T14:41:49.397592Z",
            "structure_string": "Ba50 O50\n1.0\n13.634780 0.169384 0.280905\n0.160700 14.361635 0.484628\n0.304246 0.447721 13.141170\nBa O\n50 50\ndirect\n0.463486 0.401419 0.586158 Ba\n0.962630 0.886867 0.386727 Ba\n0.915460 0.054205 0.172335 Ba\n0.151563 0.068794 0.019282 Ba\n0.327964 0.202120 0.124046 Ba\n0.768289 0.040762 0.552725 Ba\n0.803546 0.625148 0.599040 Ba\n0.797002 0.745776 0.270174 Ba\n0.048402 0.650516 0.839941 Ba\n0.090385 0.029561 0.591310 Ba\n0.378582 0.605457 0.085273 Ba\n0.415872 0.053855 0.525674 Ba\n0.301041 0.841871 0.745795 Ba\n0.921313 0.284923 0.062949 Ba\n0.721567 0.409026 0.544440 Ba\n0.474838 0.325958 0.269186 Ba\n0.144712 0.389264 0.981574 Ba\n0.301837 0.768709 0.415240 Ba\n0.092490 0.311979 0.261971 Ba\n0.724354 0.233537 0.338160 Ba\n0.730993 0.402706 0.838629 Ba\n0.740934 0.941726 0.004688 Ba\n0.600855 0.990674 0.260487 Ba\n0.216330 0.540884 0.593944 Ba\n0.833056 0.638808 0.030721 Ba\n0.557501 0.908125 0.702037 Ba\n0.015435 0.907285 0.874064 Ba\n0.007739 0.584475 0.370510 Ba\n0.937416 0.277203 0.488010 Ba\n0.443733 0.050740 0.928053 Ba\n0.404245 0.866511 0.140994 Ba\n0.104965 0.777187 0.149640 Ba\n0.198117 0.022954 0.308308 Ba\n0.433873 0.334866 0.883033 Ba\n0.614321 0.701676 0.872067 Ba\n0.626964 0.198089 0.055539 Ba\n0.815369 0.839428 0.728423 Ba\n0.063746 0.762492 0.574327 Ba\n0.250182 0.267838 0.481089 Ba\n0.294118 0.586450 0.839038 Ba\n0.831267 0.457467 0.248487 Ba\n0.276662 0.534636 0.331494 Ba\n0.923114 0.151493 0.801293 Ba\n0.572530 0.567856 0.342446 Ba\n0.617814 0.462270 0.094218 Ba\n0.483957 0.636577 0.634948 Ba\n0.264425 0.143124 0.741679 Ba\n0.011171 0.390560 0.715373 Ba\n0.571287 0.813093 0.465048 Ba\n0.588898 0.181802 0.694952 Ba\n0.774178 0.788233 0.932643 O\n0.303916 0.018354 0.127659 O\n0.468637 0.857620 0.313610 O\n0.381954 0.582623 0.475388 O\n0.960381 0.296701 0.874545 O\n0.408019 0.019671 0.732013 O\n0.931337 0.703261 0.710042 O\n0.152882 0.654153 0.448845 O\n0.582675 0.165894 0.250767 O\n0.408919 0.228268 0.590826 O\n0.594015 0.357820 0.711580 O\n0.601248 0.975364 0.505954 O\n0.059184 0.957206 0.204954 O\n0.150785 0.995991 0.779859 O\n0.293699 0.481962 0.001330 O\n0.548041 0.185152 0.882143 O\n0.376829 0.485887 0.716843 O\n0.665220 0.750080 0.683340 O\n0.421914 0.817890 0.578320 O\n0.927598 0.937717 0.571201 O\n0.302862 0.188354 0.919214 O\n0.744348 0.334150 0.060578 O\n0.708622 0.008697 0.733460 O\n0.284626 0.710923 0.203190 O\n0.184989 0.705522 0.709693 O\n0.132127 0.211494 0.113840 O\n0.003313 0.419438 0.134769 O\n0.447163 0.506669 0.227121 O\n0.426651 0.727538 0.842584 O\n0.494003 0.317370 0.069705 O\n0.884277 0.446753 0.425373 O\n0.837255 0.450438 0.686332 O\n0.034858 0.202394 0.644105 O\n0.096466 0.780658 0.961767 O\n0.685474 0.548844 0.932939 O\n0.759308 0.220822 0.533945 O\n0.237933 0.091792 0.484700 O\n0.140443 0.892727 0.436478 O\n0.932626 0.045267 0.974276 O\n0.563045 0.968002 0.065356 O\n0.895796 0.719414 0.437264 O\n0.290586 0.280247 0.293370 O\n0.626639 0.572809 0.526410 O\n0.945212 0.682201 0.191801 O\n0.781912 0.933312 0.211945 O\n0.919334 0.219039 0.300558 O\n0.718005 0.603721 0.189459 O\n0.123353 0.490091 0.811820 O\n0.649672 0.398548 0.330871 O\n0.159140 0.428437 0.455302 O\n",
            "nsites": 100,
            "nelements": 2,
            "elements": [
                "Ba",
                "O"
            ],
            "chemical_system": "Ba-O",
            "density": 4.955755219975798,
            "density_atomic": 0.038929050075019775,
            "volume": 2568.775755054157,
            "volume_molar": 15.469529177811413,
            "formula_full": "Ba50 O50",
            "formula_reduced": "BaO",
            "formula_anonymous": "AB",
            "energy": -605.2743685400001,
            "energy_per_atom": -6.0527436854,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -570.92436854,
            "band_gap": 1.6784,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0116246,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:35:26.456000Z",
            "spacegroup": 1
        },
        {
            "id": "mp-1182404",
            "created_at": "2022-09-04T14:41:50.360847Z",
            "structure_string": "Ba2 O20\n1.0\n5.710816 0.000000 0.000000\n0.000000 5.710816 0.000000\n0.000000 0.000000 10.254086\nBa O\n2 20\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.500000 0.500000 0.559382 O\n0.500000 0.500000 0.059382 O\n0.500000 0.500000 0.440618 O\n0.500000 0.500000 0.940618 O\n0.068413 0.410661 0.398650 O\n0.931587 0.589339 0.398650 O\n0.589339 0.068413 0.398650 O\n0.410661 0.931587 0.398650 O\n0.931587 0.410661 0.898650 O\n0.068413 0.589339 0.898650 O\n0.410661 0.068413 0.898650 O\n0.589339 0.931587 0.898650 O\n0.931587 0.589339 0.601350 O\n0.068413 0.410661 0.601350 O\n0.410661 0.931587 0.601350 O\n0.589339 0.068413 0.601350 O\n0.068413 0.589339 0.101350 O\n0.931587 0.410661 0.101350 O\n0.589339 0.931587 0.101350 O\n0.410661 0.068413 0.101350 O\n",
            "nsites": 22,
            "nelements": 2,
            "elements": [
                "Ba",
                "O"
            ],
            "chemical_system": "Ba-O",
            "density": 2.9526460392690925,
            "density_atomic": 0.06578538036663323,
            "volume": 334.4208071366346,
            "volume_molar": 9.15422351658921,
            "formula_full": "Ba2 O20",
            "formula_reduced": "BaO10",
            "formula_anonymous": "AB10",
            "energy": -115.12548515999998,
            "energy_per_atom": -5.232976598181818,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -111.90548516,
            "band_gap": 0.1674999999999999,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0003016,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:35:34.622000Z",
            "spacegroup": 124
        },
        {
            "id": "mp-1182169",
            "created_at": "2022-09-04T14:44:23.589966Z",
            "structure_string": "Ba2 O12\n1.0\n3.171607 4.718920 0.000000\n-3.171607 4.718920 0.000000\n0.000000 0.371851 8.037776\nBa O\n2 12\ndirect\n0.227032 0.772968 0.750000 Ba\n0.772968 0.227032 0.250000 Ba\n0.789925 0.880127 0.534611 O\n0.119873 0.210075 0.965389 O\n0.210075 0.119873 0.465389 O\n0.880127 0.789925 0.034611 O\n0.661640 0.949497 0.672472 O\n0.050503 0.338360 0.827528 O\n0.338360 0.050503 0.327528 O\n0.949497 0.661640 0.172472 O\n0.605508 0.481843 0.542493 O\n0.518158 0.394492 0.957507 O\n0.394492 0.518158 0.457507 O\n0.481842 0.605508 0.042493 O\n",
            "nsites": 14,
            "nelements": 2,
            "elements": [
                "Ba",
                "O"
            ],
            "chemical_system": "Ba-O",
            "density": 3.2206943573576816,
            "density_atomic": 0.05818890149960893,
            "volume": 240.59570878982979,
            "volume_molar": 10.349294461316603,
            "formula_full": "Ba2 O12",
            "formula_reduced": "BaO6",
            "formula_anonymous": "AB6",
            "energy": -75.7886465,
            "energy_per_atom": -5.41347475,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -73.8566465,
            "band_gap": 0.0534,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 7.9955851,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:36:38.503000Z",
            "spacegroup": 15
        },
        {
            "id": "mp-1182164",
            "created_at": "2022-09-04T14:42:02.837482Z",
            "structure_string": "Ba2 O12\n1.0\n5.004612 3.855470 0.000000\n-5.004612 3.855470 0.000000\n0.000000 0.205231 6.523967\nBa O\n2 12\ndirect\n0.182445 0.817555 0.750000 Ba\n0.817555 0.182445 0.250000 Ba\n0.926847 0.770125 0.133644 O\n0.229875 0.073153 0.366356 O\n0.073153 0.229875 0.866356 O\n0.770125 0.926847 0.633644 O\n0.786863 0.598262 0.070397 O\n0.401738 0.213137 0.429603 O\n0.213137 0.401738 0.929603 O\n0.598262 0.786863 0.570397 O\n0.905140 0.475418 0.554978 O\n0.524582 0.094860 0.945022 O\n0.094860 0.524582 0.445022 O\n0.475418 0.905140 0.054978 O\n",
            "nsites": 14,
            "nelements": 2,
            "elements": [
                "Ba",
                "O"
            ],
            "chemical_system": "Ba-O",
            "density": 3.0778531651697794,
            "density_atomic": 0.05560816233591887,
            "volume": 251.76160138917245,
            "volume_molar": 10.829598582347199,
            "formula_full": "Ba2 O12",
            "formula_reduced": "BaO6",
            "formula_anonymous": "AB6",
            "energy": -75.46572715,
            "energy_per_atom": -5.390409082142858,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -73.53372715,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 7.7211739,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:28.494000Z",
            "spacegroup": 15
        },
        {
            "id": "mp-726415",
            "created_at": "2022-09-04T14:41:02.879554Z",
            "structure_string": "Ba8 O16\n1.0\n7.893622 0.000000 0.000000\n0.000000 7.888238 0.000000\n0.000000 4.087753 7.139934\nBa O\n8 16\ndirect\n0.146923 0.489386 0.689271 Ba\n0.353077 0.489386 0.189271 Ba\n0.853077 0.510614 0.310729 Ba\n0.646923 0.510614 0.810729 Ba\n0.012175 0.957396 0.769770 Ba\n0.487825 0.957396 0.269770 Ba\n0.987825 0.042604 0.230230 Ba\n0.512175 0.042604 0.730230 Ba\n0.891582 0.773639 0.593736 O\n0.608418 0.773639 0.093736 O\n0.108418 0.226361 0.406264 O\n0.391582 0.226361 0.906264 O\n0.813211 0.278904 0.689261 O\n0.686789 0.278904 0.189261 O\n0.186789 0.721096 0.310739 O\n0.313211 0.721096 0.810739 O\n0.891883 0.225754 0.875537 O\n0.608117 0.225754 0.375537 O\n0.108117 0.774246 0.124463 O\n0.391883 0.774246 0.624463 O\n0.720187 0.750978 0.956716 O\n0.779813 0.750978 0.456716 O\n0.279813 0.249022 0.043284 O\n0.220187 0.249022 0.543284 O\n",
            "nsites": 24,
            "nelements": 2,
            "elements": [
                "Ba",
                "O"
            ],
            "chemical_system": "Ba-O",
            "density": 5.059547672334188,
            "density_atomic": 0.05398345959432593,
            "volume": 444.58062118202184,
            "volume_molar": 11.15552949969322,
            "formula_full": "Ba8 O16",
            "formula_reduced": "BaO2",
            "formula_anonymous": "AB2",
            "energy": -145.605142,
            "energy_per_atom": -6.066880916666666,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -138.165142,
            "band_gap": 3.6022,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0004877,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:35:15.123000Z",
            "spacegroup": 14
        },
        {
            "id": "mp-1182238",
            "created_at": "2022-09-04T14:39:40.115247Z",
            "structure_string": "Ba8 O16\n1.0\n5.825256 0.000000 0.000000\n0.000000 7.683604 0.000000\n-5.759819 0.000000 9.521741\nBa O\n8 16\ndirect\n0.137548 0.888426 0.887567 Ba\n0.137548 0.611574 0.387567 Ba\n0.862452 0.111574 0.112433 Ba\n0.862452 0.388426 0.612433 Ba\n0.612197 0.942815 0.361894 Ba\n0.612197 0.557185 0.861894 Ba\n0.387803 0.057185 0.638106 Ba\n0.387803 0.442815 0.138106 Ba\n0.873468 0.022816 0.631996 O\n0.873468 0.477184 0.131996 O\n0.126532 0.977184 0.368004 O\n0.126532 0.522816 0.868004 O\n0.366252 0.099817 0.114463 O\n0.366252 0.400183 0.614463 O\n0.633748 0.900183 0.885537 O\n0.633748 0.599817 0.385537 O\n0.942657 0.267762 0.892738 O\n0.942657 0.232238 0.392738 O\n0.057343 0.732238 0.107262 O\n0.057343 0.767762 0.607262 O\n0.343659 0.238706 0.391384 O\n0.343659 0.261294 0.891384 O\n0.656341 0.761294 0.608616 O\n0.656341 0.738706 0.108616 O\n",
            "nsites": 24,
            "nelements": 2,
            "elements": [
                "Ba",
                "O"
            ],
            "chemical_system": "Ba-O",
            "density": 5.277957231273876,
            "density_atomic": 0.05631380696203752,
            "volume": 426.1832274308674,
            "volume_molar": 10.693897438082404,
            "formula_full": "Ba8 O16",
            "formula_reduced": "BaO2",
            "formula_anonymous": "AB2",
            "energy": -136.56226518,
            "energy_per_atom": -5.6900943825,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -125.57026518,
            "band_gap": 0.2728,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 16.0122288,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:27.569000Z",
            "spacegroup": 62
        },
        {
            "id": "mp-1105",
            "created_at": "2022-09-04T14:40:13.699481Z",
            "structure_string": "Ba1 O2\n1.0\n-1.932967 1.932967 3.489148\n1.932967 -1.932967 3.489148\n1.932967 1.932967 -3.489148\nBa O\n1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.392337 0.392337 0.000000 O\n0.607663 0.607663 0.000000 O\n",
            "nsites": 3,
            "nelements": 2,
            "elements": [
                "Ba",
                "O"
            ],
            "chemical_system": "Ba-O",
            "density": 5.3919265986129945,
            "density_atomic": 0.05752981699597476,
            "volume": 52.14687194659256,
            "volume_molar": 10.467860101869187,
            "formula_full": "Ba1 O2",
            "formula_reduced": "BaO2",
            "formula_anonymous": "AB2",
            "energy": -18.32547494,
            "energy_per_atom": -6.108491646666667,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -17.39547494,
            "band_gap": 2.2352,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 1.5e-05,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:01.353000Z",
            "spacegroup": 139
        },
        {
            "id": "mp-1178531",
            "created_at": "2022-09-04T14:40:06.857535Z",
            "structure_string": "Ba32 O32\n1.0\n3.925315 0.000000 0.000000\n0.000000 6.835597 0.000000\n0.000000 0.000000 52.660883\nBa O\n32 32\ndirect\n0.748178 0.030752 0.250000 Ba\n0.249725 0.034492 0.562739 Ba\n0.249725 0.034492 0.937261 Ba\n0.748354 0.169383 0.625213 Ba\n0.748354 0.169383 0.874787 Ba\n0.250642 0.190263 0.187505 Ba\n0.250642 0.190263 0.312495 Ba\n0.751336 0.250000 0.000000 Ba\n0.751336 0.250000 0.500000 Ba\n0.250642 0.309737 0.687505 Ba\n0.250642 0.309737 0.812495 Ba\n0.748354 0.330617 0.125213 Ba\n0.748354 0.330617 0.374787 Ba\n0.249725 0.465508 0.062739 Ba\n0.249725 0.465508 0.437261 Ba\n0.748178 0.469248 0.750000 Ba\n0.251822 0.530752 0.250000 Ba\n0.750275 0.534492 0.937261 Ba\n0.750275 0.534492 0.562739 Ba\n0.251646 0.669383 0.625213 Ba\n0.251646 0.669383 0.874787 Ba\n0.749358 0.690263 0.187505 Ba\n0.749358 0.690263 0.312495 Ba\n0.248664 0.750000 0.000000 Ba\n0.248664 0.750000 0.500000 Ba\n0.749358 0.809737 0.687505 Ba\n0.749358 0.809737 0.812495 Ba\n0.251646 0.830617 0.125213 Ba\n0.251646 0.830617 0.374787 Ba\n0.750275 0.965508 0.437261 Ba\n0.750275 0.965508 0.062739 Ba\n0.251822 0.969248 0.750000 Ba\n0.250331 0.089148 0.030746 O\n0.243633 0.158443 0.094386 O\n0.767451 0.010952 0.156321 O\n0.243633 0.158443 0.405614 O\n0.767451 0.010952 0.343679 O\n0.250331 0.089148 0.469254 O\n0.758313 0.139830 0.718328 O\n0.758313 0.139830 0.781672 O\n0.758313 0.360170 0.218328 O\n0.250331 0.410852 0.530746 O\n0.250331 0.410852 0.969254 O\n0.767451 0.489048 0.656321 O\n0.758313 0.360170 0.281672 O\n0.243633 0.341557 0.594386 O\n0.243633 0.341557 0.905614 O\n0.767451 0.489048 0.843679 O\n0.232549 0.510952 0.156321 O\n0.232549 0.510952 0.343679 O\n0.241687 0.639830 0.718328 O\n0.749669 0.589148 0.030746 O\n0.241687 0.639830 0.781672 O\n0.756367 0.658443 0.405614 O\n0.749669 0.589148 0.469254 O\n0.756367 0.658443 0.094386 O\n0.241687 0.860170 0.218328 O\n0.241687 0.860170 0.281672 O\n0.756367 0.841557 0.594386 O\n0.232549 0.989048 0.656321 O\n0.232549 0.989048 0.843679 O\n0.756367 0.841557 0.905614 O\n0.749669 0.910852 0.969254 O\n0.749669 0.910852 0.530746 O\n",
            "nsites": 64,
            "nelements": 2,
            "elements": [
                "Ba",
                "O"
            ],
            "chemical_system": "Ba-O",
            "density": 5.7660302080202195,
            "density_atomic": 0.04529402053541942,
            "volume": 1412.990042470456,
            "volume_molar": 13.295663950367913,
            "formula_full": "Ba32 O32",
            "formula_reduced": "BaO",
            "formula_anonymous": "AB",
            "energy": -399.17881595,
            "energy_per_atom": -6.23716899921875,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -377.19481595,
            "band_gap": 2.2831,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0004884,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:47.188000Z",
            "spacegroup": 57
        },
        {
            "id": "mp-7487",
            "created_at": "2022-09-04T14:39:41.631848Z",
            "structure_string": "Ba2 O2\n1.0\n4.759217 0.000000 0.000000\n0.000000 4.759217 0.000000\n0.000000 0.000000 3.951357\nBa O\n2 2\ndirect\n0.000000 0.500000 0.272460 Ba\n0.500000 0.000000 0.727540 Ba\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
            "nsites": 4,
            "nelements": 2,
            "elements": [
                "Ba",
                "O"
            ],
            "chemical_system": "Ba-O",
            "density": 5.689560870391941,
            "density_atomic": 0.044693329310450204,
            "volume": 89.49881473843837,
            "volume_molar": 13.474361505200962,
            "formula_full": "Ba2 O2",
            "formula_reduced": "BaO",
            "formula_anonymous": "AB",
            "energy": -24.50178415,
            "energy_per_atom": -6.1254460375,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -23.12778415,
            "band_gap": 2.7678000000000003,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 1.54e-05,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:34:45.194000Z",
            "spacegroup": 129
        },
        {
            "id": "mp-1178514",
            "created_at": "2022-09-04T14:39:46.286278Z",
            "structure_string": "Ba2 O2\n1.0\n2.180578 -3.776872 0.000000\n2.180578 3.776872 0.000000\n0.000000 0.000000 6.605576\nBa O\n2 2\ndirect\n0.333333 0.666667 0.989969 Ba\n0.666667 0.333333 0.489969 Ba\n0.333333 0.666667 0.385031 O\n0.666667 0.333333 0.885031 O\n",
            "nsites": 4,
            "nelements": 2,
            "elements": [
                "Ba",
                "O"
            ],
            "chemical_system": "Ba-O",
            "density": 4.680060312050471,
            "density_atomic": 0.036763377962565146,
            "volume": 108.80392993465017,
            "volume_molar": 16.380814532691023,
            "formula_full": "Ba2 O2",
            "formula_reduced": "BaO",
            "formula_anonymous": "AB",
            "energy": -24.95829369,
            "energy_per_atom": -6.2395734225,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -23.58429369,
            "band_gap": 2.1422000000000003,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 7.69e-05,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:42.587000Z",
            "spacegroup": 186
        },
        {
            "id": "mp-1182433",
            "created_at": "2022-09-04T14:40:39.663714Z",
            "structure_string": "Ba4 O16\n1.0\n8.588572 0.000000 0.000000\n0.000000 4.801488 0.000000\n0.000000 0.040362 8.731385\nBa O\n4 16\ndirect\n0.363783 0.234742 0.670555 Ba\n0.863783 0.765258 0.829445 Ba\n0.636217 0.765258 0.329445 Ba\n0.136217 0.234742 0.170555 Ba\n0.490923 0.729566 0.620752 O\n0.990923 0.270434 0.879248 O\n0.509077 0.270434 0.379248 O\n0.009077 0.729566 0.120752 O\n0.706804 0.230726 0.665283 O\n0.206804 0.769274 0.834717 O\n0.293196 0.769274 0.334717 O\n0.793196 0.230726 0.165283 O\n0.794621 0.086013 0.569806 O\n0.294621 0.913987 0.930194 O\n0.205379 0.913987 0.430194 O\n0.705379 0.086013 0.069806 O\n0.048958 0.288463 0.732033 O\n0.548958 0.711537 0.767967 O\n0.951042 0.711537 0.267967 O\n0.451042 0.288463 0.232033 O\n",
            "nsites": 20,
            "nelements": 2,
            "elements": [
                "Ba",
                "O"
            ],
            "chemical_system": "Ba-O",
            "density": 3.7138639206251836,
            "density_atomic": 0.0555456494169598,
            "volume": 360.0642032262095,
            "volume_molar": 10.841786572327399,
            "formula_full": "Ba4 O16",
            "formula_reduced": "BaO4",
            "formula_anonymous": "AB4",
            "energy": -110.60226877999996,
            "energy_per_atom": -5.530113438999998,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -108.02626878,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 8.0008252,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:03.339000Z",
            "spacegroup": 14
        }
    ]
}