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=-is_theoretical&page=16",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=14",
"results": [
{
"id": "mp-1029770",
"created_at": "2022-09-04T14:41:53.200296Z",
"structure_string": "Ba4 Cr4 N8\n1.0\n2.940838 -5.760995 0.000000\n2.940838 5.760995 0.000000\n0.000000 0.000000 7.823443\nBa Cr N\n4 4 8\ndirect\n0.841169 0.158831 0.559741 Ba\n0.158831 0.841169 0.440259 Ba\n0.658831 0.341169 0.059741 Ba\n0.341169 0.658831 0.940259 Ba\n0.550945 0.449055 0.635501 Cr\n0.449055 0.550945 0.364499 Cr\n0.949055 0.050945 0.135501 Cr\n0.050945 0.949055 0.864499 Cr\n0.893518 0.106482 0.910787 N\n0.106482 0.893518 0.089213 N\n0.606482 0.393518 0.410787 N\n0.393518 0.606482 0.589213 N\n0.342651 0.157349 0.750000 N\n0.157349 0.342651 0.250000 N\n0.657349 0.842651 0.250000 N\n0.842651 0.657349 0.750000 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Cr",
"N"
],
"chemical_system": "Ba-Cr-N",
"density": 5.445593754413674,
"density_atomic": 0.060356418958047026,
"volume": 265.0919368016415,
"volume_molar": 9.977630986003183,
"formula_full": "Ba4 Cr4 N8",
"formula_reduced": "BaCrN2",
"formula_anonymous": "ABC2",
"energy": -128.75082165,
"energy_per_atom": -8.046926353125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.86282165,
"band_gap": 1.3581999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.45e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.943000Z",
"spacegroup": 64
},
{
"id": "mp-1213655",
"created_at": "2022-09-04T14:41:53.312247Z",
"structure_string": "Ga8 O40\n1.0\n-2.379650 -4.121675 0.000000\n-2.379650 4.121675 0.000000\n0.000000 0.000000 -32.592311\nGa O\n8 40\ndirect\n0.666667 0.333333 0.656142 Ga\n0.666667 0.333333 0.156142 Ga\n0.000000 0.000000 0.751283 Ga\n0.000000 0.000000 0.251283 Ga\n0.666667 0.333333 0.861588 Ga\n0.666667 0.333333 0.361588 Ga\n0.000000 0.000000 0.998557 Ga\n0.000000 0.000000 0.498557 Ga\n0.333333 0.666667 0.641666 O\n0.333333 0.666667 0.141666 O\n0.333333 0.666667 0.884654 O\n0.333333 0.666667 0.384654 O\n0.333333 0.666667 0.957121 O\n0.333333 0.666667 0.457121 O\n0.075457 0.362859 0.786566 O\n0.287402 0.924543 0.786566 O\n0.287402 0.362859 0.286566 O\n0.637141 0.712598 0.786566 O\n0.637141 0.924543 0.286566 O\n0.075457 0.712598 0.286566 O\n0.000000 0.000000 0.697194 O\n0.000000 0.000000 0.197194 O\n0.666667 0.333333 0.007006 O\n0.666667 0.333333 0.507006 O\n0.661816 0.948895 0.869414 O\n0.287079 0.338184 0.869414 O\n0.287079 0.948895 0.369414 O\n0.051105 0.712921 0.869414 O\n0.051105 0.338184 0.369414 O\n0.661816 0.712921 0.369414 O\n0.035552 0.409031 0.624052 O\n0.373480 0.964448 0.624052 O\n0.373480 0.409031 0.124052 O\n0.590969 0.626520 0.624052 O\n0.590969 0.964448 0.124052 O\n0.035552 0.626520 0.124052 O\n0.000000 0.000000 0.943107 O\n0.000000 0.000000 0.443107 O\n0.333333 0.666667 0.769490 O\n0.333333 0.666667 0.269490 O\n0.946584 0.330867 0.524773 O\n0.384283 0.053416 0.524773 O\n0.384283 0.330867 0.024773 O\n0.669133 0.615717 0.524773 O\n0.669133 0.053416 0.024773 O\n0.946584 0.615717 0.024773 O\n0.666667 0.333333 0.711476 O\n0.666667 0.333333 0.211476 O\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Ga",
"O"
],
"chemical_system": "Ga-O",
"density": 3.1109062388778366,
"density_atomic": 0.07507740556301909,
"volume": 639.3401535393944,
"volume_molar": 8.02124249611301,
"formula_full": "Ga8 O40",
"formula_reduced": "GaO5",
"formula_anonymous": "AB5",
"energy": -215.25936323,
"energy_per_atom": -4.484570067291666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.25936323,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.7921311,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.887000Z",
"spacegroup": 158
},
{
"id": "mp-865409",
"created_at": "2022-09-04T14:41:53.322745Z",
"structure_string": "U1 Tc2 Sn1\n1.0\n0.000000 3.328114 3.328114\n3.328114 0.000000 3.328114\n3.328114 3.328114 0.000000\nU Tc Sn\n1 2 1\ndirect\n0.000000 0.000000 0.000000 U\n0.750000 0.750000 0.750000 Tc\n0.250000 0.250000 0.250000 Tc\n0.500000 0.500000 0.500000 Sn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"U",
"Tc",
"Sn"
],
"chemical_system": "Sn-Tc-U",
"density": 12.449289246972373,
"density_atomic": 0.05425445603829883,
"volume": 73.72666306296307,
"volume_molar": 11.099808568256408,
"formula_full": "U1 Tc2 Sn1",
"formula_reduced": "UTc2Sn",
"formula_anonymous": "ABC2",
"energy": -36.33967844,
"energy_per_atom": -9.08491961,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.33967844,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5212993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.802000Z",
"spacegroup": 225
},
{
"id": "mp-1174105",
"created_at": "2022-09-04T14:41:53.050809Z",
"structure_string": "Li4 Mn1 Co3 O8\n1.0\n5.014840 0.000000 0.000000\n-1.504895 4.867449 0.000000\n-0.214893 -0.196933 6.032492\nLi Mn Co O\n4 1 3 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500061 0.500356 0.247538 Li\n0.000000 0.500000 0.500000 Li\n0.499939 0.499644 0.752462 Li\n0.500000 0.000000 0.500000 Mn\n0.000908 0.999761 0.753107 Co\n0.500000 0.000000 0.000000 Co\n0.999092 0.000239 0.246893 Co\n0.248545 0.770338 0.774775 O\n0.749147 0.777802 0.994202 O\n0.248613 0.769828 0.266190 O\n0.753460 0.773335 0.493786 O\n0.751455 0.229662 0.225225 O\n0.246540 0.226665 0.506214 O\n0.751387 0.230172 0.733810 O\n0.250853 0.222198 0.005798 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.369804482007784,
"density_atomic": 0.10865875808449371,
"volume": 147.24998041628916,
"volume_molar": 5.542250681088356,
"formula_full": "Li4 Mn1 Co3 O8",
"formula_reduced": "Li4MnCo3O8",
"formula_anonymous": "AB3C4D8",
"energy": -106.15586546,
"energy_per_atom": -6.63474159125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.07786546,
"band_gap": 0.6694,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.128000Z",
"spacegroup": 2
},
{
"id": "mp-1175995",
"created_at": "2022-09-04T14:41:53.218999Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.978732 0.000000 0.000000\n-0.143740 8.082917 0.000000\n-0.906722 -0.171288 11.923937\nLi Mn Co O\n9 2 5 16\ndirect\n0.993410 0.003924 0.256134 Li\n0.492345 0.755413 0.626000 Li\n0.999924 0.499470 0.999584 Li\n0.499831 0.240149 0.378774 Li\n0.005262 0.002408 0.749334 Li\n0.503947 0.748508 0.122506 Li\n0.002843 0.495959 0.499946 Li\n0.500760 0.252271 0.873048 Li\n0.007177 0.005437 0.494760 Li\n0.999256 0.000331 0.000023 Mn\n0.497528 0.757353 0.378256 Mn\n0.999958 0.498136 0.749066 Co\n0.496103 0.251457 0.126514 Co\n0.502000 0.747769 0.873037 Co\n0.989916 0.498293 0.252178 Co\n0.504344 0.240628 0.620611 Co\n0.471814 0.011499 0.121060 O\n0.026225 0.748710 0.484599 O\n0.474264 0.512312 0.867659 O\n0.976139 0.262491 0.242610 O\n0.496722 0.025726 0.628599 O\n0.974269 0.756276 0.994212 O\n0.470822 0.510107 0.366620 O\n0.975892 0.263681 0.743616 O\n0.506252 0.982430 0.372943 O\n0.025819 0.736563 0.753440 O\n0.525721 0.490039 0.132840 O\n0.026818 0.252253 0.511295 O\n0.527300 0.986294 0.877530 O\n0.973307 0.739085 0.265018 O\n0.526520 0.481472 0.632322 O\n0.027517 0.243556 0.005859 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.181855785438333,
"density_atomic": 0.11146300705936392,
"volume": 287.09076530617165,
"volume_molar": 5.402815623655907,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.05788484,
"energy_per_atom": -6.50180890125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.53988484,
"band_gap": 0.2715999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0005366,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.063000Z",
"spacegroup": 1
},
{
"id": "mp-1220049",
"created_at": "2022-09-04T14:41:53.237461Z",
"structure_string": "Ni2 Ru2 S8\n1.0\n5.655639 0.000000 0.000000\n0.000000 5.594675 0.000000\n0.000000 0.063646 5.674506\nNi Ru S\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.110981 0.889536 0.388543 S\n0.610981 0.110464 0.111457 S\n0.890090 0.608153 0.895534 S\n0.390090 0.391847 0.604466 S\n0.889019 0.110464 0.611457 S\n0.389019 0.889536 0.888543 S\n0.109910 0.391847 0.104466 S\n0.609910 0.608153 0.395534 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ni",
"Ru",
"S"
],
"chemical_system": "Ni-Ru-S",
"density": 5.327485332462954,
"density_atomic": 0.06683387512267643,
"volume": 179.54966666190595,
"volume_molar": 9.010611383742306,
"formula_full": "Ni2 Ru2 S8",
"formula_reduced": "NiRuS4",
"formula_anonymous": "ABC4",
"energy": -71.70396781,
"energy_per_atom": -5.975330650833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.67996781,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7246649,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.331000Z",
"spacegroup": 14
},
{
"id": "mp-1185833",
"created_at": "2022-09-04T14:41:53.237013Z",
"structure_string": "Mg1 Ag5\n1.0\n2.545941 -4.409699 0.000000\n2.545941 4.409699 0.000000\n0.000000 0.000000 4.849066\nMg Ag\n1 5\ndirect\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.500000 Ag\n0.333100 0.000000 0.000000 Ag\n0.666900 0.666900 0.000000 Ag\n0.000000 0.333100 0.000000 Ag\n0.333333 0.666667 0.500000 Ag\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Ag"
],
"chemical_system": "Ag-Mg",
"density": 8.596272115706544,
"density_atomic": 0.0551068869928335,
"volume": 108.87931304811836,
"volume_molar": 10.928109150464559,
"formula_full": "Mg1 Ag5",
"formula_reduced": "MgAg5",
"formula_anonymous": "AB5",
"energy": -16.39859118,
"energy_per_atom": -2.73309853,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.39859118,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0140932,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.085000Z",
"spacegroup": 189
},
{
"id": "mp-996984",
"created_at": "2022-09-04T14:41:52.881649Z",
"structure_string": "Ag1 Cl1 O2\n1.0\n4.275880 0.000000 0.000000\n-2.124498 3.854806 0.000000\n-0.053721 -1.141606 6.573875\nAg Cl O\n1 1 2\ndirect\n0.859940 0.460940 0.053510 Ag\n0.532810 0.809750 0.047220 Cl\n0.162860 0.094050 0.572980 O\n0.299400 0.350580 0.485140 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ag",
"Cl",
"O"
],
"chemical_system": "Ag-Cl-O",
"density": 2.6867736649012284,
"density_atomic": 0.03691564956853246,
"volume": 108.35512978240182,
"volume_molar": 16.3132460904423,
"formula_full": "Ag1 Cl1 O2",
"formula_reduced": "AgClO2",
"formula_anonymous": "ABC2",
"energy": -15.67515322,
"energy_per_atom": -3.918788305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.35315322,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999148,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.698000Z",
"spacegroup": 1
},
{
"id": "mp-766679",
"created_at": "2022-09-04T14:41:52.882234Z",
"structure_string": "Li9 V21 O40\n1.0\n-6.780028 6.780028 4.149376\n6.780028 -6.780028 4.149376\n6.780028 6.780028 -4.149376\nLi V O\n9 21 40\ndirect\n0.049017 0.149319 0.701182 Li\n0.850681 0.551863 0.899698 Li\n0.399923 0.198279 0.599718 Li\n0.199795 0.600077 0.798356 Li\n0.448137 0.347835 0.298818 Li\n0.250000 0.750000 0.500000 Li\n0.801721 0.401439 0.201644 Li\n0.598561 0.800205 0.400282 Li\n0.652165 0.950983 0.100302 Li\n0.000000 0.000000 0.000000 V\n0.332126 0.975628 0.049080 V\n0.521328 0.570525 0.850662 V\n0.429475 0.280137 0.950802 V\n0.716955 0.667874 0.643502 V\n0.121907 0.870301 0.746998 V\n0.329335 0.478672 0.049198 V\n0.523832 0.078179 0.849058 V\n0.926548 0.283045 0.950920 V\n0.822444 0.476346 0.547488 V\n0.921821 0.770879 0.445653 V\n0.725044 0.177556 0.653903 V\n0.024372 0.073452 0.356498 V\n0.625091 0.878093 0.748393 V\n0.719863 0.670665 0.149338 V\n0.928859 0.274956 0.452512 V\n0.523654 0.071141 0.346097 V\n0.129699 0.876698 0.251607 V\n0.325226 0.476168 0.554347 V\n0.123302 0.374909 0.253002 V\n0.229121 0.674774 0.150942 V\n0.575084 0.709522 0.047709 O\n0.661813 0.527375 0.952291 O\n0.290478 0.338187 0.865562 O\n0.765667 0.815947 0.836259 O\n0.549891 0.200454 0.039979 O\n0.184053 0.020312 0.949720 O\n0.160476 0.509913 0.960021 O\n0.490087 0.450109 0.650563 O\n0.582316 0.726197 0.568120 O\n0.371750 0.117784 0.764384 O\n0.273803 0.841923 0.856119 O\n0.958175 0.892380 0.643450 O\n0.685276 0.041825 0.934206 O\n0.778142 0.312215 0.844505 O\n0.864758 0.619797 0.726512 O\n0.500782 0.953891 0.657604 O\n0.861754 0.135242 0.755039 O\n0.248930 0.314724 0.356550 O\n0.687785 0.532290 0.465927 O\n0.046109 0.703713 0.546891 O\n0.595901 0.230186 0.542036 O\n0.158077 0.014196 0.431880 O\n0.946135 0.404099 0.634285 O\n0.799546 0.839524 0.349437 O\n0.392634 0.628250 0.746034 O\n0.688150 0.053865 0.457964 O\n0.979688 0.929408 0.163741 O\n0.769814 0.311850 0.365715 O\n0.882216 0.646600 0.253966 O\n0.472625 0.424916 0.134438 O\n0.066363 0.221858 0.534073 O\n0.380203 0.106715 0.244961 O\n0.296287 0.843178 0.342396 O\n0.156822 0.499218 0.453109 O\n0.467710 0.933637 0.155495 O\n0.107620 0.751070 0.065794 O\n0.893285 0.138246 0.273488 O\n0.985804 0.417684 0.143881 O\n0.353400 0.607366 0.235616 O\n0.070592 0.234333 0.050280 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 3.8570930523556255,
"density_atomic": 0.09174708680125425,
"volume": 762.9670046269312,
"volume_molar": 6.563849567284215,
"formula_full": "Li9 V21 O40",
"formula_reduced": "Li9V21O40",
"formula_anonymous": "A9B21C40",
"energy": -581.3735064299999,
"energy_per_atom": -8.305335806142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -518.19350643,
"band_gap": 0.6539999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.0003555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.003000Z",
"spacegroup": 82
},
{
"id": "mp-1216131",
"created_at": "2022-09-04T14:41:53.255753Z",
"structure_string": "Y2 O3 F3\n1.0\n2.904200 -5.030222 0.000000\n2.904200 5.030222 0.000000\n0.000000 0.000000 3.893387\nY O F\n2 3 3\ndirect\n0.000000 0.000000 0.000000 Y\n0.333333 0.666667 0.500000 Y\n0.102941 0.450313 0.000000 O\n0.347372 0.897059 0.000000 O\n0.549687 0.652628 0.000000 O\n0.267367 0.238172 0.500000 F\n0.970805 0.732633 0.500000 F\n0.761828 0.029195 0.500000 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Y",
"O",
"F"
],
"chemical_system": "F-O-Y",
"density": 4.128241599325317,
"density_atomic": 0.07032645781026854,
"volume": 113.75519611101328,
"volume_molar": 8.56312253952408,
"formula_full": "Y2 O3 F3",
"formula_reduced": "Y2(OF)3",
"formula_anonymous": "A2B3C3",
"energy": -58.78680698,
"energy_per_atom": -7.3483508725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.33980698,
"band_gap": 1.1258,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999077,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.350000Z",
"spacegroup": 174
},
{
"id": "mp-754348",
"created_at": "2022-09-04T14:41:53.283938Z",
"structure_string": "Li6 Cr3 Fe3 O12\n1.0\n5.164267 0.000000 0.000000\n1.706243 5.702565 0.000000\n1.726737 1.033494 7.609277\nLi Cr Fe O\n6 3 3 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.001831 0.164631 0.333451 Li\n0.000000 0.500000 0.000000 Li\n0.001927 0.330762 0.667673 Li\n0.998073 0.669238 0.332327 Li\n0.998169 0.835369 0.666549 Li\n0.500000 0.000000 0.500000 Cr\n0.499237 0.165370 0.833174 Cr\n0.500763 0.834630 0.166826 Cr\n0.499544 0.334715 0.166443 Fe\n0.500000 0.500000 0.500000 Fe\n0.500456 0.665285 0.833557 Fe\n0.725580 0.006139 0.253434 O\n0.273357 0.160371 0.080197 O\n0.270862 0.327199 0.415011 O\n0.725015 0.171773 0.586114 O\n0.272507 0.663498 0.082259 O\n0.729511 0.506585 0.250595 O\n0.270489 0.493415 0.749405 O\n0.727493 0.336502 0.917741 O\n0.274985 0.828227 0.413886 O\n0.729138 0.672801 0.584989 O\n0.726643 0.839629 0.919803 O\n0.274420 0.993861 0.746566 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.128652569291223,
"density_atomic": 0.10709986309549611,
"volume": 224.0899223055055,
"volume_molar": 5.622921062588408,
"formula_full": "Li6 Cr3 Fe3 O12",
"formula_reduced": "Li2CrFeO4",
"formula_anonymous": "ABC2D4",
"energy": -177.44692305,
"energy_per_atom": -7.39362179375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.43792305,
"band_gap": 1.6730000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.605000Z",
"spacegroup": 2
},
{
"id": "mp-991343",
"created_at": "2022-09-04T14:41:53.603817Z",
"structure_string": "Sr6 Rh5 O15\n1.0\n6.927340 3.999502 0.000000\n-6.927340 3.999502 0.000000\n0.000000 0.000000 5.656149\nSr Rh O\n6 5 15\ndirect\n0.682746 0.317254 0.000000 Sr\n0.000000 0.682746 0.682746 Sr\n0.317254 0.000000 0.317254 Sr\n0.852799 0.147201 0.500000 Sr\n0.500000 0.852799 0.852799 Sr\n0.147201 0.500000 0.147201 Sr\n0.903250 0.903250 0.096750 Rh\n0.096750 0.096750 0.903250 Rh\n0.707455 0.707455 0.292545 Rh\n0.292545 0.292545 0.707455 Rh\n0.500000 0.500000 0.500000 Rh\n0.567041 0.269456 0.656167 O\n0.269456 0.343833 0.432959 O\n0.343833 0.567041 0.730544 O\n0.656167 0.730544 0.567041 O\n0.730544 0.432959 0.343833 O\n0.432959 0.656167 0.269456 O\n0.835142 0.000000 0.835142 O\n0.000000 0.164858 0.164858 O\n0.164858 0.835142 0.000000 O\n0.017385 0.347835 0.788563 O\n0.347835 0.211437 0.982615 O\n0.982615 0.788563 0.347835 O\n0.652165 0.982615 0.211437 O\n0.788563 0.652165 0.017385 O\n0.211437 0.017385 0.652165 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Sr",
"Rh",
"O"
],
"chemical_system": "O-Rh-Sr",
"density": 6.782920417361456,
"density_atomic": 0.08295643661825224,
"volume": 313.4175123703352,
"volume_molar": 7.259401446704615,
"formula_full": "Sr6 Rh5 O15",
"formula_reduced": "Sr6(RhO3)5",
"formula_anonymous": "A5B6C15",
"energy": -123.79492254,
"energy_per_atom": -4.7613431746153845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.48992254,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0472341,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.542000Z",
"spacegroup": 5
}
]
}