GET /third-parties/MatprojStructure/?format=api&ordering=band_gap&page=10160
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=band_gap&page=10161",
    "previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=10159",
    "results": [
        {
            "id": "mp-555836",
            "created_at": "2022-09-04T14:43:47.724595Z",
            "structure_string": "Sn4 P2 Cl2 O8\n1.0\n2.413652 -4.467525 0.000000\n2.413652 4.467525 0.000000\n0.000000 0.000000 13.799457\nSn P Cl O\n4 2 2 8\ndirect\n0.832735 0.229692 0.886623 Sn\n0.229692 0.832735 0.386623 Sn\n0.229692 0.832735 0.113377 Sn\n0.832735 0.229692 0.613377 Sn\n0.189564 0.916437 0.750000 P\n0.916437 0.189564 0.250000 P\n0.455459 0.455459 0.000000 Cl\n0.455459 0.455459 0.500000 Cl\n0.128969 0.724682 0.843541 O\n0.195244 0.547260 0.250000 O\n0.991121 0.067301 0.750000 O\n0.724682 0.128969 0.156459 O\n0.128969 0.724682 0.656459 O\n0.724682 0.128969 0.343541 O\n0.547260 0.195244 0.750000 O\n0.067301 0.991121 0.250000 O\n",
            "nsites": 16,
            "nelements": 4,
            "elements": [
                "Sn",
                "P",
                "Cl",
                "O"
            ],
            "chemical_system": "Cl-O-P-Sn",
            "density": 4.104965946061884,
            "density_atomic": 0.053763352775235244,
            "volume": 297.6004875828727,
            "volume_molar": 11.201200165429322,
            "formula_full": "Sn4 P2 Cl2 O8",
            "formula_reduced": "Sn2PClO4",
            "formula_anonymous": "ABC2D4",
            "energy": -104.37961903,
            "energy_per_atom": -6.523726189375,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -97.65561903,
            "band_gap": 2.5706,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.0009657,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:36:18.711000Z",
            "spacegroup": 40
        },
        {
            "id": "mp-1222471",
            "created_at": "2022-09-04T14:40:08.180024Z",
            "structure_string": "Mg7 Ti1 Al6 Si8 H8 O38\n1.0\n6.146176 -10.645490 0.000000\n6.146176 10.645490 0.000000\n0.000000 0.000000 5.064705\nMg Ti Al Si H O\n7 1 6 8 8 38\ndirect\n0.000000 0.000000 0.690058 Mg\n0.425432 0.338554 0.499643 Mg\n0.913122 0.574568 0.499643 Mg\n0.661446 0.086878 0.499643 Mg\n0.574418 0.661185 0.998041 Mg\n0.086767 0.425582 0.998041 Mg\n0.338815 0.913233 0.998041 Mg\n0.000000 0.000000 0.190852 Ti\n0.348424 0.418490 0.989386 Al\n0.070066 0.651576 0.989386 Al\n0.581510 0.929934 0.989386 Al\n0.651276 0.581581 0.492304 Al\n0.930305 0.348724 0.492304 Al\n0.418419 0.069695 0.492304 Al\n0.666667 0.333333 0.280607 Si\n0.333333 0.666667 0.779176 Si\n0.303425 0.146995 0.980266 Si\n0.843570 0.696575 0.980266 Si\n0.853005 0.156430 0.980266 Si\n0.696720 0.853228 0.472751 Si\n0.156508 0.303280 0.472751 Si\n0.146772 0.843492 0.472751 Si\n0.333333 0.666667 0.271106 H\n0.666667 0.333333 0.771744 H\n0.434167 0.556846 0.424939 H\n0.122679 0.565833 0.424939 H\n0.443154 0.877321 0.424939 H\n0.565485 0.443312 0.925021 H\n0.877827 0.434515 0.925021 H\n0.556688 0.122173 0.925021 H\n0.277067 0.340904 0.668589 O\n0.063838 0.722933 0.668589 O\n0.659096 0.936162 0.668589 O\n0.720938 0.656193 0.170305 O\n0.935255 0.279062 0.170305 O\n0.343807 0.064745 0.170305 O\n0.477634 0.523991 0.317737 O\n0.046358 0.522366 0.317737 O\n0.476009 0.953642 0.317737 O\n0.522494 0.476306 0.816557 O\n0.953812 0.477506 0.816557 O\n0.523694 0.046188 0.816557 O\n0.333333 0.666667 0.461788 O\n0.666667 0.333333 0.962665 O\n0.148105 0.070740 0.953219 O\n0.922634 0.851895 0.953219 O\n0.929260 0.077366 0.953219 O\n0.851044 0.928904 0.424516 O\n0.077860 0.148956 0.424516 O\n0.071096 0.922140 0.424516 O\n0.388145 0.580345 0.894604 O\n0.192200 0.611855 0.894604 O\n0.419655 0.807800 0.894604 O\n0.612280 0.419764 0.397567 O\n0.807484 0.387720 0.397567 O\n0.580236 0.192516 0.397567 O\n0.355214 0.283136 0.129851 O\n0.927922 0.644786 0.129851 O\n0.716864 0.072078 0.129851 O\n0.646664 0.718728 0.628481 O\n0.072064 0.353336 0.628481 O\n0.281272 0.927936 0.628481 O\n0.379175 0.174161 0.693071 O\n0.794986 0.620825 0.693071 O\n0.825839 0.205014 0.693071 O\n0.617184 0.823967 0.190373 O\n0.206783 0.382816 0.190373 O\n0.176033 0.793217 0.190373 O\n",
            "nsites": 68,
            "nelements": 6,
            "elements": [
                "Mg",
                "Ti",
                "Al",
                "Si",
                "H",
                "O"
            ],
            "chemical_system": "Al-H-Mg-O-Si-Ti",
            "density": 3.0582525031327723,
            "density_atomic": 0.1026015954017596,
            "volume": 662.7577254888749,
            "volume_molar": 5.869441636281536,
            "formula_full": "Mg7 Ti1 Al6 Si8 H8 O38",
            "formula_reduced": "Mg7TiAl6Si8(H4O19)2",
            "formula_anonymous": "AB6C7D8E8F38",
            "energy": -499.0698968,
            "energy_per_atom": -7.339263188235294,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -472.9638968,
            "band_gap": 2.5706,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.0037086,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:55.429000Z",
            "spacegroup": 143
        },
        {
            "id": "mp-558736",
            "created_at": "2022-09-04T14:40:55.133558Z",
            "structure_string": "H12 C4 S4 N4 Cl8 O8\n1.0\n6.406558 0.000000 0.000000\n0.000000 9.701307 0.000000\n0.000000 0.000000 10.018456\nH C S N Cl O\n12 4 4 4 8 8\ndirect\n0.885272 0.843824 0.560556 H\n0.269136 0.750000 0.075917 H\n0.114728 0.156176 0.439444 H\n0.885272 0.656176 0.560556 H\n0.230864 0.250000 0.575917 H\n0.730864 0.250000 0.924083 H\n0.614728 0.343824 0.060556 H\n0.614728 0.156176 0.060556 H\n0.114728 0.343824 0.439444 H\n0.769136 0.750000 0.424083 H\n0.385272 0.656176 0.939444 H\n0.385272 0.843824 0.939444 H\n0.606931 0.250000 0.999812 C\n0.393069 0.750000 0.000188 C\n0.106931 0.250000 0.500188 C\n0.893069 0.750000 0.499812 C\n0.630459 0.750000 0.091810 S\n0.869541 0.250000 0.591810 S\n0.130459 0.750000 0.408190 S\n0.369541 0.250000 0.908190 S\n0.841491 0.750000 0.975014 N\n0.658509 0.250000 0.475014 N\n0.158509 0.250000 0.024986 N\n0.341491 0.750000 0.524986 N\n0.667219 0.397555 0.374520 Cl\n0.167219 0.102445 0.125480 Cl\n0.167219 0.397555 0.125480 Cl\n0.332781 0.602445 0.625480 Cl\n0.832781 0.897555 0.874520 Cl\n0.667219 0.102445 0.374520 Cl\n0.832781 0.602445 0.874520 Cl\n0.332781 0.897555 0.625480 Cl\n0.843293 0.378958 0.661266 O\n0.656707 0.878958 0.161266 O\n0.156707 0.878958 0.338734 O\n0.343293 0.121042 0.838734 O\n0.843293 0.121042 0.661266 O\n0.343293 0.378958 0.838734 O\n0.656707 0.621042 0.161266 O\n0.156707 0.621042 0.338734 O\n",
            "nsites": 40,
            "nelements": 6,
            "elements": [
                "H",
                "C",
                "S",
                "N",
                "Cl",
                "O"
            ],
            "chemical_system": "C-Cl-H-N-O-S",
            "density": 1.7495498153626776,
            "density_atomic": 0.06423980082793877,
            "volume": 622.6669367661465,
            "volume_molar": 9.374469849509383,
            "formula_full": "H12 C4 S4 N4 Cl8 O8",
            "formula_reduced": "H3CSN(ClO)2",
            "formula_anonymous": "ABCD2E2F3",
            "energy": -201.79276505,
            "energy_per_atom": -5.04481912625,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -191.38476505,
            "band_gap": 2.5709,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0005567,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:34:58.797000Z",
            "spacegroup": 62
        },
        {
            "id": "mp-1178324",
            "created_at": "2022-09-04T14:39:44.339634Z",
            "structure_string": "Fe6 O2 F14\n1.0\n2.914424 5.367714 0.000000\n-2.914424 5.367714 0.000000\n0.000000 3.433636 9.937279\nFe O F\n6 2 14\ndirect\n0.058310 0.573991 0.309208 Fe\n0.335262 0.776826 0.069173 Fe\n0.058397 0.057427 0.305893 Fe\n0.057427 0.058397 0.805893 Fe\n0.573991 0.058310 0.809208 Fe\n0.776826 0.335262 0.569173 Fe\n0.990036 0.906628 0.192377 O\n0.906628 0.990036 0.692377 O\n0.171062 0.701687 0.418011 F\n0.417148 0.442313 0.188993 F\n0.152530 0.203596 0.428641 F\n0.727522 0.201226 0.436802 F\n0.405784 0.928499 0.184738 F\n0.442313 0.417148 0.688993 F\n0.201226 0.727522 0.936802 F\n0.701687 0.171062 0.918011 F\n0.958633 0.420029 0.209497 F\n0.726864 0.658087 0.440842 F\n0.420029 0.958633 0.709497 F\n0.203596 0.152530 0.928641 F\n0.658087 0.726864 0.940842 F\n0.928499 0.405784 0.684738 F\n",
            "nsites": 22,
            "nelements": 3,
            "elements": [
                "Fe",
                "O",
                "F"
            ],
            "chemical_system": "F-Fe-O",
            "density": 3.38099937213521,
            "density_atomic": 0.07075923017349119,
            "volume": 310.91350126420605,
            "volume_molar": 8.51074940362494,
            "formula_full": "Fe6 O2 F14",
            "formula_reduced": "Fe3OF7",
            "formula_anonymous": "AB3C7",
            "energy": -139.82577836000002,
            "energy_per_atom": -6.355717198181819,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -118.44777836,
            "band_gap": 2.5709,
            "is_gap_direct": true,
            "is_magnetic": true,
            "total_magnetization": 30.0018614,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:33.385000Z",
            "spacegroup": 9
        },
        {
            "id": "mp-1212024",
            "created_at": "2022-09-04T14:39:25.278176Z",
            "structure_string": "K8 Sc4 Sn4 As12 O48\n1.0\n10.577207 0.000000 0.000000\n0.000000 10.577207 0.000000\n0.000000 0.000000 10.577207\nK Sc Sn As O\n8 4 4 12 48\ndirect\n0.818559 0.818559 0.818559 K\n0.681441 0.181441 0.318559 K\n0.181441 0.318559 0.681441 K\n0.318559 0.681441 0.181441 K\n0.045924 0.045924 0.045924 K\n0.454076 0.954076 0.545924 K\n0.954076 0.545924 0.454076 K\n0.545924 0.454076 0.954076 K\n0.610610 0.610610 0.610610 Sc\n0.889390 0.389390 0.110610 Sc\n0.389390 0.110610 0.889390 Sc\n0.110610 0.889390 0.389390 Sc\n0.337361 0.337361 0.337361 Sn\n0.162639 0.662639 0.837361 Sn\n0.662639 0.837361 0.162639 Sn\n0.837361 0.162639 0.662639 Sn\n0.025887 0.205882 0.378954 As\n0.474113 0.794118 0.878954 As\n0.974113 0.705882 0.121046 As\n0.378954 0.025887 0.205882 As\n0.525887 0.294118 0.621046 As\n0.878954 0.474113 0.794118 As\n0.121046 0.974113 0.705882 As\n0.621046 0.525887 0.294118 As\n0.205882 0.378954 0.025887 As\n0.705882 0.121046 0.974113 As\n0.294118 0.621046 0.525887 As\n0.794118 0.878954 0.474113 As\n0.053371 0.804286 0.220660 O\n0.446629 0.195714 0.720660 O\n0.946629 0.304286 0.279340 O\n0.220660 0.053371 0.804286 O\n0.553371 0.695714 0.779340 O\n0.720660 0.446629 0.195714 O\n0.279340 0.946629 0.304286 O\n0.779340 0.553371 0.695714 O\n0.804286 0.220660 0.053371 O\n0.304286 0.279340 0.946629 O\n0.695714 0.779340 0.553371 O\n0.195714 0.720660 0.446629 O\n0.181611 0.243968 0.409820 O\n0.318389 0.756032 0.909820 O\n0.818389 0.743968 0.090180 O\n0.409820 0.181611 0.243968 O\n0.681611 0.256032 0.590180 O\n0.909820 0.318389 0.756032 O\n0.090180 0.818389 0.743968 O\n0.590180 0.681611 0.256032 O\n0.243968 0.409820 0.181611 O\n0.743968 0.090180 0.818389 O\n0.256032 0.590180 0.681611 O\n0.756032 0.909820 0.318389 O\n0.016359 0.054672 0.324343 O\n0.483641 0.945328 0.824343 O\n0.983641 0.554672 0.175657 O\n0.324343 0.016359 0.054672 O\n0.516359 0.445328 0.675657 O\n0.824343 0.483641 0.945328 O\n0.175657 0.983641 0.554672 O\n0.675657 0.516359 0.445328 O\n0.054672 0.324343 0.016359 O\n0.554672 0.175657 0.983641 O\n0.445328 0.675657 0.516359 O\n0.945328 0.824343 0.483641 O\n0.264270 0.475873 0.456253 O\n0.235730 0.524127 0.956253 O\n0.735730 0.975873 0.043747 O\n0.456253 0.264270 0.475873 O\n0.764270 0.024127 0.543747 O\n0.956253 0.235730 0.524127 O\n0.043747 0.735730 0.975873 O\n0.543747 0.764270 0.024127 O\n0.475873 0.456253 0.264270 O\n0.975873 0.043747 0.735730 O\n0.024127 0.543747 0.764270 O\n0.524127 0.956253 0.235730 O\n",
            "nsites": 76,
            "nelements": 5,
            "elements": [
                "K",
                "Sc",
                "Sn",
                "As",
                "O"
            ],
            "chemical_system": "As-K-O-Sc-Sn",
            "density": 3.696843501721897,
            "density_atomic": 0.06422447769289026,
            "volume": 1183.3494444815594,
            "volume_molar": 9.376706477547048,
            "formula_full": "K8 Sc4 Sn4 As12 O48",
            "formula_reduced": "K2ScSn(AsO4)3",
            "formula_anonymous": "ABC2D3E12",
            "energy": -512.63513959,
            "energy_per_atom": -6.745199205131579,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -479.65913959,
            "band_gap": 2.5709,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0572963,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:35.761000Z",
            "spacegroup": 198
        },
        {
            "id": "mp-22213",
            "created_at": "2022-09-04T14:41:36.898368Z",
            "structure_string": "Mn1 Sn1 B2 O6\n1.0\n4.409406 0.001385 3.907045\n1.759066 4.043334 3.907045\n0.002113 0.001385 5.891338\nMn Sn B O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.499999 Sn\n0.755429 0.755429 0.755429 B\n0.244572 0.244571 0.244571 B\n0.046766 0.742095 0.473486 O\n0.742094 0.473486 0.046767 O\n0.526513 0.953233 0.257906 O\n0.473485 0.046767 0.742094 O\n0.953235 0.257905 0.526512 O\n0.257905 0.526514 0.953234 O\n",
            "nsites": 10,
            "nelements": 4,
            "elements": [
                "Mn",
                "Sn",
                "B",
                "O"
            ],
            "chemical_system": "B-Mn-O-Sn",
            "density": 4.607470885864951,
            "density_atomic": 0.09526273523154839,
            "volume": 104.97284143368032,
            "volume_molar": 6.3216122709078295,
            "formula_full": "Mn1 Sn1 B2 O6",
            "formula_reduced": "MnSn(BO3)2",
            "formula_anonymous": "ABC2D6",
            "energy": -81.20794296000001,
            "energy_per_atom": -8.120794296000001,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -75.41794296,
            "band_gap": 2.5711,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 5.0000258,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:30.172000Z",
            "spacegroup": 148
        },
        {
            "id": "mp-1192583",
            "created_at": "2022-09-04T14:44:13.208947Z",
            "structure_string": "Ba4 Nd4 In4 O16\n1.0\n6.128155 0.000000 0.000000\n0.000000 8.368456 0.000000\n0.000000 2.140333 8.985418\nBa Nd In O\n4 4 4 16\ndirect\n0.751654 0.468797 0.146570 Ba\n0.251654 0.031203 0.853430 Ba\n0.248346 0.531203 0.853430 Ba\n0.748346 0.968797 0.146570 Ba\n0.245998 0.393237 0.452731 Nd\n0.745998 0.106763 0.547269 Nd\n0.754002 0.606763 0.547269 Nd\n0.254002 0.893237 0.452731 Nd\n0.755691 0.293497 0.830971 In\n0.255691 0.206503 0.169029 In\n0.244309 0.706503 0.169029 In\n0.744309 0.793497 0.830971 In\n0.305236 0.452527 0.184056 O\n0.805236 0.047473 0.815944 O\n0.694764 0.547473 0.815944 O\n0.194764 0.952527 0.184056 O\n0.488878 0.228483 0.987747 O\n0.988878 0.271517 0.012253 O\n0.511122 0.771517 0.012253 O\n0.011122 0.728483 0.987747 O\n0.043833 0.169953 0.387772 O\n0.543833 0.330047 0.612228 O\n0.956167 0.830047 0.612228 O\n0.456167 0.669953 0.387772 O\n0.006129 0.374049 0.647724 O\n0.506129 0.125951 0.352276 O\n0.993871 0.625951 0.352276 O\n0.493871 0.874049 0.647724 O\n",
            "nsites": 28,
            "nelements": 4,
            "elements": [
                "Ba",
                "Nd",
                "In",
                "O"
            ],
            "chemical_system": "Ba-In-Nd-O",
            "density": 6.636154875037597,
            "density_atomic": 0.060763763912852646,
            "volume": 460.80094775164986,
            "volume_molar": 9.91074346322086,
            "formula_full": "Ba4 Nd4 In4 O16",
            "formula_reduced": "BaNdInO4",
            "formula_anonymous": "ABCD4",
            "energy": -198.23635694,
            "energy_per_atom": -7.079869890714286,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -187.24435694,
            "band_gap": 2.5713,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.0017768,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:36:32.047000Z",
            "spacegroup": 14
        },
        {
            "id": "mp-558259",
            "created_at": "2022-09-04T14:40:28.258379Z",
            "structure_string": "Pr6 Si4 S16 I2\n1.0\n3.957365 8.050777 0.000000\n-3.957365 8.050777 0.000000\n0.000000 1.533045 10.828040\nPr Si S I\n6 4 16 2\ndirect\n0.923759 0.678530 0.181389 Pr\n0.597859 0.402141 0.250000 Pr\n0.076241 0.321470 0.818611 Pr\n0.321470 0.076241 0.318611 Pr\n0.678530 0.923759 0.681389 Pr\n0.402141 0.597859 0.750000 Pr\n0.696677 0.622748 0.470596 Si\n0.377252 0.303323 0.029404 Si\n0.303323 0.377252 0.529404 Si\n0.622748 0.696677 0.970596 Si\n0.149569 0.287835 0.085827 S\n0.721961 0.415083 0.957257 S\n0.712165 0.850431 0.414173 S\n0.550723 0.748491 0.161314 S\n0.110523 0.599502 0.647406 S\n0.400498 0.889477 0.852594 S\n0.278039 0.584917 0.042743 S\n0.850431 0.712165 0.914173 S\n0.748491 0.550723 0.661314 S\n0.251509 0.449277 0.338686 S\n0.889477 0.400498 0.352594 S\n0.415083 0.721961 0.457257 S\n0.449277 0.251509 0.838686 S\n0.599502 0.110523 0.147406 S\n0.584917 0.278039 0.542743 S\n0.287835 0.149569 0.585827 S\n0.986616 0.013384 0.750000 I\n0.013384 0.986616 0.250000 I\n",
            "nsites": 28,
            "nelements": 4,
            "elements": [
                "Pr",
                "Si",
                "S",
                "I"
            ],
            "chemical_system": "I-Pr-S-Si",
            "density": 4.150715851246244,
            "density_atomic": 0.04058207775203128,
            "volume": 689.9597445721837,
            "volume_molar": 14.839409644811916,
            "formula_full": "Pr6 Si4 S16 I2",
            "formula_reduced": "Pr3Si2S8I",
            "formula_anonymous": "AB2C3D8",
            "energy": -169.12502631,
            "energy_per_atom": -6.040179511071429,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -160.31902631,
            "band_gap": 2.5715,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0001709,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:04.675000Z",
            "spacegroup": 15
        },
        {
            "id": "mp-1225102",
            "created_at": "2022-09-04T14:41:51.075780Z",
            "structure_string": "Fe2 Mo4 H14 O22\n1.0\n-0.159366 -5.835538 0.417195\n-10.377499 -0.037714 -2.886058\n0.300802 0.626423 -8.393789\nFe Mo H O\n2 4 14 22\ndirect\n0.499864 0.005271 0.479240 Fe\n0.999158 0.505371 0.978980 Fe\n0.021982 0.108320 0.673315 Mo\n0.521719 0.608308 0.173183 Mo\n0.980505 0.891818 0.313996 Mo\n0.480247 0.391880 0.813822 Mo\n0.836132 0.276799 0.069870 H\n0.336294 0.776722 0.570007 H\n0.101222 0.248878 0.063498 H\n0.601455 0.748735 0.563898 H\n0.666849 0.232053 0.408926 H\n0.166673 0.732123 0.908723 H\n0.436312 0.249350 0.471106 H\n0.936435 0.749457 0.971232 H\n0.328681 0.046086 0.974633 H\n0.828563 0.546034 0.474442 H\n0.548079 0.001367 0.133059 H\n0.048069 0.501425 0.632830 H\n0.962193 0.396733 0.520171 H\n0.462176 0.896727 0.020315 H\n0.994941 0.308442 0.091522 O\n0.495114 0.808352 0.591754 O\n0.504649 0.205135 0.396408 O\n0.004451 0.705274 0.896373 O\n0.094521 0.122409 0.881097 O\n0.594313 0.622281 0.380998 O\n0.438235 0.324717 0.641126 O\n0.938401 0.824766 0.141204 O\n0.981222 0.493643 0.517405 O\n0.481268 0.993630 0.017626 O\n0.774289 0.011607 0.650329 O\n0.274044 0.511645 0.150048 O\n0.268585 0.033028 0.620645 O\n0.768391 0.533052 0.120509 O\n0.729940 0.492003 0.805797 O\n0.230206 0.991898 0.306075 O\n0.206032 0.482046 0.816702 O\n0.706268 0.981956 0.316933 O\n0.941367 0.259134 0.530828 O\n0.441343 0.759185 0.030807 O\n0.545817 0.269237 0.994230 O\n0.045992 0.769102 0.494338 O\n",
            "nsites": 42,
            "nelements": 4,
            "elements": [
                "Fe",
                "Mo",
                "H",
                "O"
            ],
            "chemical_system": "Fe-H-Mo-O",
            "density": 2.8033309254095444,
            "density_atomic": 0.08229910315050591,
            "volume": 510.333629312968,
            "volume_molar": 7.317383214962752,
            "formula_full": "Fe2 Mo4 H14 O22",
            "formula_reduced": "FeMo2H7O11",
            "formula_anonymous": "AB2C7D11",
            "energy": -281.39032759,
            "energy_per_atom": -6.69976970452381,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -248.95632759,
            "band_gap": 2.5715,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 10.0002177,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:35:37.105000Z",
            "spacegroup": 1
        },
        {
            "id": "mp-850006",
            "created_at": "2022-09-04T14:48:23.255155Z",
            "structure_string": "Li24 Ni24 P24 O96\n1.0\n4.821561 -8.351188 0.000000\n4.821561 8.351188 0.000000\n0.000000 0.000000 22.667054\nLi Ni P O\n24 24 24 96\ndirect\n0.101260 0.817399 0.277879 Li\n0.091749 0.758973 0.919471 Li\n0.130151 0.759406 0.596081 Li\n0.307634 0.665165 0.754115 Li\n0.334835 0.642469 0.087449 Li\n0.357531 0.692366 0.420782 Li\n0.182601 0.283861 0.611212 Li\n0.240594 0.370745 0.929414 Li\n0.241027 0.332776 0.252805 Li\n0.629255 0.869849 0.262748 Li\n0.667224 0.908251 0.586138 Li\n0.283861 0.101260 0.444545 Li\n0.716139 0.898740 0.944545 Li\n0.332776 0.091749 0.086138 Li\n0.370745 0.130151 0.762748 Li\n0.758973 0.667224 0.752805 Li\n0.759406 0.629255 0.429414 Li\n0.817399 0.716139 0.111212 Li\n0.642469 0.307634 0.920782 Li\n0.665165 0.357531 0.587449 Li\n0.692366 0.334835 0.254115 Li\n0.869849 0.240594 0.096081 Li\n0.908251 0.241027 0.419471 Li\n0.898740 0.182601 0.777879 Li\n0.992745 0.023186 0.713605 Ni\n0.021365 0.565932 0.045489 Ni\n0.051029 0.462776 0.192433 Ni\n0.057518 0.497884 0.851539 Ni\n0.411747 0.948971 0.859100 Ni\n0.440366 0.942482 0.518205 Ni\n0.976814 0.969560 0.046939 Ni\n0.969560 0.992745 0.880272 Ni\n0.544567 0.978635 0.712156 Ni\n0.434068 0.455433 0.378822 Ni\n0.502116 0.559634 0.184872 Ni\n0.537224 0.588253 0.525767 Ni\n0.462776 0.411747 0.025767 Ni\n0.497884 0.440366 0.684872 Ni\n0.565932 0.544567 0.878822 Ni\n0.455433 0.021365 0.212156 Ni\n0.030440 0.007255 0.380272 Ni\n0.023186 0.030440 0.546939 Ni\n0.559634 0.057518 0.018205 Ni\n0.588253 0.051029 0.359100 Ni\n0.942482 0.502116 0.351539 Ni\n0.948971 0.537224 0.692433 Ni\n0.978635 0.434068 0.545489 Ni\n0.007255 0.976814 0.213605 Ni\n0.089707 0.791707 0.788135 P\n0.082381 0.754076 0.468844 P\n0.139861 0.793483 0.137587 P\n0.288382 0.651122 0.292224 P\n0.362741 0.711618 0.958891 P\n0.348878 0.637259 0.625557 P\n0.206517 0.346378 0.470921 P\n0.208293 0.298000 0.121468 P\n0.245924 0.328304 0.802178 P\n0.653622 0.860139 0.804254 P\n0.671696 0.917619 0.135511 P\n0.702000 0.910293 0.454802 P\n0.298000 0.089707 0.954802 P\n0.328304 0.082381 0.635511 P\n0.346378 0.139861 0.304254 P\n0.754076 0.671696 0.302178 P\n0.791707 0.702000 0.621468 P\n0.793483 0.653622 0.970921 P\n0.651122 0.362741 0.125557 P\n0.637259 0.288382 0.458891 P\n0.711618 0.348878 0.792224 P\n0.860139 0.206517 0.637587 P\n0.917619 0.245924 0.968844 P\n0.910293 0.208293 0.288135 P\n0.050408 0.794533 0.080381 O\n0.078581 0.917220 0.474032 O\n0.011823 0.679154 0.841571 O\n0.127464 0.972640 0.930519 O\n0.036894 0.790443 0.190649 O\n0.014116 0.655776 0.525451 O\n0.243725 0.942823 0.807999 O\n0.126177 0.646431 0.301209 O\n0.122160 0.694130 0.741321 O\n0.313214 0.974985 0.581890 O\n0.314947 0.931345 0.139765 O\n0.145174 0.633178 0.132914 O\n0.259852 0.797002 0.460863 O\n0.172439 0.587552 0.611812 O\n0.068655 0.383603 0.473099 O\n0.274693 0.732079 0.903672 O\n0.025015 0.338229 0.915223 O\n0.057177 0.300902 0.141332 O\n0.027360 0.154824 0.263852 O\n0.082780 0.161361 0.807366 O\n0.254869 0.669081 0.013493 O\n0.267921 0.542613 0.237005 O\n0.330919 0.585788 0.346826 O\n0.202998 0.462851 0.794197 O\n0.414212 0.745131 0.680159 O\n0.415113 0.827561 0.278478 O\n0.488003 0.854826 0.799581 O\n0.305870 0.428031 0.074654 O\n0.353569 0.479746 0.634543 O\n0.366822 0.511997 0.466247 O\n0.209557 0.246451 0.523982 O\n0.412448 0.584887 0.945145 O\n0.457387 0.725307 0.570339 O\n0.520254 0.873823 0.967876 O\n0.571969 0.877840 0.407987 O\n0.154824 0.127464 0.097185 O\n0.205467 0.255875 0.413715 O\n0.320846 0.332669 0.174905 O\n0.161361 0.078581 0.640699 O\n0.344224 0.358340 0.858784 O\n0.537149 0.740148 0.127530 O\n0.300902 0.243725 0.974665 O\n0.641660 0.985884 0.192118 O\n0.338229 0.313214 0.748556 O\n0.383603 0.314947 0.306432 O\n0.667331 0.988177 0.508238 O\n0.753549 0.963106 0.857316 O\n0.255875 0.050408 0.247048 O\n0.744125 0.949592 0.747048 O\n0.246451 0.036894 0.357316 O\n0.332669 0.011823 0.008238 O\n0.616397 0.685053 0.806432 O\n0.661771 0.686786 0.248556 O\n0.358340 0.014116 0.692118 O\n0.699098 0.756275 0.474665 O\n0.462851 0.259852 0.627530 O\n0.655776 0.641660 0.358784 O\n0.838639 0.921419 0.140699 O\n0.679154 0.667331 0.674905 O\n0.794533 0.744125 0.913715 O\n0.845176 0.872536 0.597185 O\n0.428031 0.122160 0.907987 O\n0.479746 0.126177 0.467876 O\n0.542613 0.274693 0.070339 O\n0.587552 0.415113 0.445145 O\n0.790443 0.753549 0.023982 O\n0.633178 0.488003 0.966247 O\n0.646431 0.520254 0.134543 O\n0.694130 0.571969 0.574654 O\n0.511997 0.145174 0.299581 O\n0.584887 0.172439 0.778478 O\n0.585788 0.254869 0.180159 O\n0.797002 0.537149 0.294197 O\n0.669081 0.414212 0.846826 O\n0.732079 0.457387 0.737005 O\n0.745131 0.330919 0.513493 O\n0.917220 0.838639 0.307366 O\n0.972640 0.845176 0.763852 O\n0.942823 0.699098 0.641332 O\n0.974985 0.661771 0.415223 O\n0.725307 0.267921 0.403672 O\n0.931345 0.616397 0.973099 O\n0.827561 0.412448 0.111812 O\n0.740148 0.202998 0.960863 O\n0.854826 0.366822 0.632914 O\n0.685053 0.068655 0.639765 O\n0.686786 0.025015 0.081890 O\n0.877840 0.305870 0.241321 O\n0.873823 0.353569 0.801209 O\n0.756275 0.057177 0.307999 O\n0.985884 0.344224 0.025451 O\n0.963106 0.209557 0.690649 O\n0.872536 0.027360 0.430519 O\n0.988177 0.320846 0.341571 O\n0.921419 0.082780 0.974032 O\n0.949592 0.205467 0.580381 O\n",
            "nsites": 168,
            "nelements": 4,
            "elements": [
                "Li",
                "Ni",
                "P",
                "O"
            ],
            "chemical_system": "Li-Ni-O-P",
            "density": 3.5063919483276216,
            "density_atomic": 0.09203399636371562,
            "volume": 1825.4124197331278,
            "volume_molar": 6.543387224217319,
            "formula_full": "Li24 Ni24 P24 O96",
            "formula_reduced": "LiNiPO4",
            "formula_anonymous": "ABCD4",
            "energy": -1167.93214716,
            "energy_per_atom": -6.951977066428572,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -1040.99614716,
            "band_gap": 2.5716,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 48.0000068,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:39:12.357000Z",
            "spacegroup": 169
        },
        {
            "id": "mp-1187557",
            "created_at": "2022-09-04T14:39:34.972487Z",
            "structure_string": "Tm1 Sc1 O3\n1.0\n4.001679 0.000000 0.000000\n0.000000 4.001679 0.000000\n0.000000 0.000000 4.001679\nTm Sc O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Sc\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
            "nsites": 5,
            "nelements": 3,
            "elements": [
                "Tm",
                "Sc",
                "O"
            ],
            "chemical_system": "O-Sc-Tm",
            "density": 6.7863848723812135,
            "density_atomic": 0.07802670362510018,
            "volume": 64.08062583322518,
            "volume_molar": 7.718050975131487,
            "formula_full": "Tm1 Sc1 O3",
            "formula_reduced": "TmScO3",
            "formula_anonymous": "ABC3",
            "energy": -42.6625923,
            "energy_per_atom": -8.53251846,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -40.6015923,
            "band_gap": 2.5716,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.0005899,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:28.958000Z",
            "spacegroup": 221
        },
        {
            "id": "mp-770612",
            "created_at": "2022-09-04T14:46:37.981992Z",
            "structure_string": "Li16 Cr4 H32 S4 O28\n1.0\n13.154120 0.000000 0.000000\n0.000000 5.357776 0.000000\n0.000000 2.741315 10.180264\nLi Cr H S O\n16 4 32 4 28\ndirect\n0.698355 0.986977 0.759205 Li\n0.049012 0.748488 0.992060 Li\n0.280270 0.751290 0.977709 Li\n0.801645 0.986977 0.259205 Li\n0.450988 0.748488 0.492060 Li\n0.219730 0.751290 0.477709 Li\n0.783221 0.501732 0.777698 Li\n0.283221 0.498268 0.722302 Li\n0.716779 0.501732 0.277698 Li\n0.216779 0.498268 0.222302 Li\n0.780270 0.248710 0.522291 Li\n0.549012 0.251512 0.507940 Li\n0.198355 0.013023 0.740795 Li\n0.719730 0.248710 0.022291 Li\n0.950988 0.251512 0.007940 Li\n0.301645 0.013023 0.240795 Li\n0.685751 0.750321 0.516598 Cr\n0.814249 0.750321 0.016598 Cr\n0.185751 0.249679 0.983402 Cr\n0.314249 0.249679 0.483402 Cr\n0.358193 0.864136 0.670841 H\n0.459254 0.785263 0.853444 H\n0.931611 0.748604 0.820447 H\n0.858391 0.854314 0.620526 H\n0.637547 0.665493 0.937931 H\n0.540654 0.766492 0.685957 H\n0.119417 0.604344 0.804120 H\n0.141807 0.864136 0.170841 H\n0.040746 0.785263 0.353444 H\n0.568389 0.748604 0.320447 H\n0.641609 0.854314 0.120526 H\n0.461437 0.480207 0.860699 H\n0.862453 0.665493 0.437931 H\n0.959346 0.766492 0.185957 H\n0.961437 0.519793 0.639301 H\n0.619417 0.395656 0.695880 H\n0.380583 0.604344 0.304120 H\n0.038563 0.480207 0.360699 H\n0.040654 0.233508 0.814043 H\n0.137547 0.334507 0.562069 H\n0.538563 0.519793 0.139301 H\n0.358391 0.145686 0.879474 H\n0.431611 0.251396 0.679553 H\n0.959254 0.214737 0.646556 H\n0.858193 0.135864 0.829159 H\n0.880583 0.395656 0.195880 H\n0.459346 0.233508 0.314043 H\n0.362453 0.334507 0.062069 H\n0.141609 0.145686 0.379474 H\n0.068389 0.251396 0.179553 H\n0.540746 0.214737 0.146556 H\n0.641807 0.135864 0.329159 H\n0.026390 0.905777 0.595391 S\n0.473610 0.905777 0.095391 S\n0.526390 0.094223 0.904609 S\n0.973610 0.094223 0.404609 S\n0.302620 0.892236 0.606996 O\n0.575961 0.887534 0.614173 O\n0.784946 0.868363 0.636322 O\n0.705028 0.619093 0.913721 O\n0.918408 0.625233 0.905081 O\n0.420871 0.642233 0.829035 O\n0.180651 0.609555 0.855262 O\n0.197380 0.892236 0.106996 O\n0.924039 0.887534 0.114173 O\n0.715054 0.868363 0.136322 O\n0.794972 0.619093 0.413721 O\n0.581592 0.625233 0.405081 O\n0.079129 0.642233 0.329035 O\n0.319349 0.609555 0.355262 O\n0.680651 0.390445 0.644738 O\n0.920871 0.357767 0.670965 O\n0.418408 0.374767 0.594919 O\n0.205028 0.380907 0.586279 O\n0.284946 0.131637 0.863678 O\n0.075961 0.112466 0.885827 O\n0.802620 0.107764 0.893004 O\n0.819349 0.390445 0.144738 O\n0.579129 0.357767 0.170965 O\n0.081592 0.374767 0.094919 O\n0.294972 0.380907 0.086279 O\n0.215054 0.131637 0.363678 O\n0.424039 0.112466 0.385827 O\n0.697380 0.107764 0.393004 O\n",
            "nsites": 84,
            "nelements": 5,
            "elements": [
                "Li",
                "Cr",
                "H",
                "S",
                "O"
            ],
            "chemical_system": "Cr-H-Li-O-S",
            "density": 2.1467193271549116,
            "density_atomic": 0.1170776222313453,
            "volume": 717.472719372589,
            "volume_molar": 5.143716318478226,
            "formula_full": "Li16 Cr4 H32 S4 O28",
            "formula_reduced": "Li4CrH8SO7",
            "formula_anonymous": "ABC4D7E8",
            "energy": -467.8071852000001,
            "energy_per_atom": -5.569133157142859,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -438.5631852,
            "band_gap": 2.5716,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 12.0013684,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:37:39.434000Z",
            "spacegroup": 14
        }
    ]
}