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=energy_above_hull&page=36",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=34",
"results": [
{
"id": "mp-9919",
"created_at": "2022-09-04T14:41:59.233793Z",
"structure_string": "Li2 Zn2 Sb2\n1.0\n2.232405 -3.866639 0.000000\n2.232405 3.866639 0.000000\n0.000000 0.000000 7.238052\nLi Zn Sb\n2 2 2\ndirect\n0.000000 0.000000 0.674608 Li\n0.000000 0.000000 0.174608 Li\n0.333333 0.666667 0.011886 Zn\n0.666667 0.333333 0.511886 Zn\n0.666667 0.333333 0.894506 Sb\n0.333333 0.666667 0.394506 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Li",
"Zn",
"Sb"
],
"chemical_system": "Li-Sb-Zn",
"density": 5.159037617758053,
"density_atomic": 0.0480167699721972,
"volume": 124.95634344988504,
"volume_molar": 12.541744818501861,
"formula_full": "Li2 Zn2 Sb2",
"formula_reduced": "LiZnSb",
"formula_anonymous": "ABC",
"energy": -17.17320128,
"energy_per_atom": -2.8622002133333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.78920128,
"band_gap": 0.4330999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.008000Z",
"spacegroup": 186
},
{
"id": "mp-770381",
"created_at": "2022-09-04T14:41:59.229326Z",
"structure_string": "Li6 V6 B4 O20\n1.0\n3.117929 0.000000 0.000000\n0.000000 9.119177 0.000000\n0.000000 0.006191 12.279528\nLi V B O\n6 6 4 20\ndirect\n0.000000 0.010720 0.497465 Li\n0.000000 0.748884 0.116714 Li\n0.500000 0.477684 0.490844 Li\n0.000000 0.506730 0.007710 Li\n0.000000 0.279113 0.385038 Li\n0.000000 0.242524 0.888902 Li\n0.500000 0.996596 0.001877 V\n0.500000 0.005448 0.291547 V\n0.000000 0.737246 0.609578 V\n0.500000 0.493011 0.791901 V\n0.500000 0.500257 0.213539 V\n0.500000 0.009486 0.714133 V\n0.000000 0.778266 0.859054 B\n0.000000 0.718724 0.359499 B\n0.000000 0.286546 0.636372 B\n0.000000 0.217276 0.141505 B\n0.500000 0.923855 0.139373 O\n0.500000 0.883418 0.584648 O\n0.000000 0.874047 0.343629 O\n0.000000 0.855869 0.760999 O\n0.000000 0.854776 0.957412 O\n0.000000 0.656909 0.459969 O\n0.000000 0.637938 0.264197 O\n0.000000 0.627302 0.855628 O\n0.500000 0.605015 0.087741 O\n0.500000 0.610983 0.661751 O\n0.500000 0.402499 0.336515 O\n0.500000 0.393883 0.912649 O\n0.000000 0.367065 0.142839 O\n0.000000 0.369297 0.735605 O\n0.000000 0.345455 0.539051 O\n0.000000 0.139943 0.042217 O\n0.000000 0.135921 0.237539 O\n0.000000 0.130966 0.655273 O\n0.500000 0.099584 0.412020 O\n0.500000 0.076768 0.865266 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"V",
"B",
"O"
],
"chemical_system": "B-Li-O-V",
"density": 3.379295288183927,
"density_atomic": 0.1031095663465174,
"volume": 349.14316174132495,
"volume_molar": 5.840525737215849,
"formula_full": "Li6 V6 B4 O20",
"formula_reduced": "Li3V3(BO5)2",
"formula_anonymous": "A2B3C3D10",
"energy": -283.40510316,
"energy_per_atom": -7.872363976666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.46510316,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.996901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.090000Z",
"spacegroup": 6
},
{
"id": "mp-1220796",
"created_at": "2022-09-04T14:41:59.256037Z",
"structure_string": "Na10 Sr2 Nb2 As8\n1.0\n8.330893 4.799416 0.000000\n-8.330893 4.799416 0.000000\n0.000000 0.004641 7.559242\nNa Sr Nb As\n10 2 2 8\ndirect\n0.531328 0.472999 0.615723 Na\n0.941325 0.472059 0.615654 Na\n0.472999 0.531328 0.115723 Na\n0.472059 0.941325 0.115654 Na\n0.138435 0.854342 0.783539 Na\n0.713563 0.851547 0.787779 Na\n0.144924 0.287343 0.779996 Na\n0.854342 0.138435 0.283539 Na\n0.287343 0.144924 0.279996 Na\n0.851547 0.713563 0.287779 Na\n0.531263 0.059813 0.610667 Sr\n0.059813 0.531263 0.110667 Sr\n0.332726 0.662685 0.500469 Nb\n0.662685 0.332726 0.000469 Nb\n0.333593 0.669518 0.831105 As\n0.669518 0.333593 0.331105 As\n0.810161 0.192251 0.896153 As\n0.380463 0.189496 0.893540 As\n0.811509 0.618656 0.899375 As\n0.192251 0.810161 0.396153 As\n0.618656 0.811509 0.399375 As\n0.189496 0.380463 0.393540 As\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Sr",
"Nb",
"As"
],
"chemical_system": "As-Na-Nb-Sr",
"density": 3.2698348546232423,
"density_atomic": 0.03639439335269324,
"volume": 604.4887130498623,
"volume_molar": 16.546891444625093,
"formula_full": "Na10 Sr2 Nb2 As8",
"formula_reduced": "Na5SrNbAs4",
"formula_anonymous": "ABC4D5",
"energy": -87.46250191,
"energy_per_atom": -3.975568268636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.46250191,
"band_gap": 1.1672999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.386000Z",
"spacegroup": 9
},
{
"id": "mp-542389",
"created_at": "2022-09-04T14:41:59.262364Z",
"structure_string": "Dy2 Si4 Ni20\n1.0\n8.162818 0.000000 0.000000\n0.000000 8.162818 0.000000\n0.000000 0.000000 4.667516\nDy Si Ni\n2 4 20\ndirect\n0.000000 0.500000 0.221159 Dy\n0.500000 0.000000 0.778841 Dy\n0.750000 0.750000 0.500000 Si\n0.250000 0.750000 0.500000 Si\n0.750000 0.250000 0.500000 Si\n0.250000 0.250000 0.500000 Si\n0.750000 0.250000 0.000000 Ni\n0.750000 0.750000 0.000000 Ni\n0.250000 0.250000 0.000000 Ni\n0.250000 0.750000 0.000000 Ni\n0.352880 0.500000 0.238558 Ni\n0.000000 0.147120 0.238558 Ni\n0.000000 0.852880 0.238558 Ni\n0.647120 0.500000 0.238558 Ni\n0.147120 0.000000 0.761442 Ni\n0.852880 0.000000 0.761442 Ni\n0.500000 0.352880 0.761442 Ni\n0.500000 0.647120 0.761442 Ni\n0.776411 0.500000 0.728841 Ni\n0.000000 0.723589 0.728841 Ni\n0.000000 0.276411 0.728841 Ni\n0.223589 0.500000 0.728841 Ni\n0.723589 0.000000 0.271159 Ni\n0.276411 0.000000 0.271159 Ni\n0.500000 0.776411 0.271159 Ni\n0.500000 0.223589 0.271159 Ni\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Dy",
"Si",
"Ni"
],
"chemical_system": "Dy-Ni-Si",
"density": 8.602708432482387,
"density_atomic": 0.08360019792605128,
"volume": 311.0040483755595,
"volume_molar": 7.203500600951802,
"formula_full": "Dy2 Si4 Ni20",
"formula_reduced": "Dy(SiNi5)2",
"formula_anonymous": "AB2C10",
"energy": -157.99713307,
"energy_per_atom": -6.076812810384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.99713307,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.232052,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.717000Z",
"spacegroup": 129
},
{
"id": "mp-738686",
"created_at": "2022-09-04T14:41:59.311445Z",
"structure_string": "Sb2 H48 C12 N6 Cl12\n1.0\n9.587079 0.000000 0.000000\n2.282320 9.985510 0.000000\n2.387868 4.342467 10.093032\nSb H C N Cl\n2 48 12 6 12\ndirect\n0.173111 0.485694 0.348889 Sb\n0.826889 0.514306 0.651111 Sb\n0.701671 0.348161 0.357051 H\n0.298329 0.651839 0.642949 H\n0.574527 0.497541 0.328915 H\n0.425473 0.502459 0.671085 H\n0.748047 0.511475 0.320332 H\n0.251953 0.488525 0.679668 H\n0.120711 0.873064 0.422523 H\n0.879289 0.126936 0.577477 H\n0.001466 0.838608 0.351399 H\n0.998534 0.161392 0.648601 H\n0.962210 0.984319 0.388791 H\n0.037790 0.015681 0.611209 H\n0.529676 0.114114 0.578690 H\n0.470324 0.885886 0.421310 H\n0.359584 0.167743 0.642672 H\n0.640416 0.832257 0.357328 H\n0.398265 0.010117 0.624143 H\n0.601735 0.989883 0.375857 H\n0.821065 0.441200 0.136032 H\n0.178935 0.558800 0.863968 H\n0.640585 0.414795 0.146106 H\n0.359415 0.585205 0.853894 H\n0.700137 0.646670 0.960801 H\n0.299863 0.353330 0.039199 H\n0.731883 0.712345 0.074536 H\n0.268117 0.287655 0.925464 H\n0.555378 0.681661 0.077514 H\n0.444622 0.318339 0.922486 H\n0.171149 0.085307 0.236501 H\n0.828851 0.914693 0.763499 H\n0.202078 0.933445 0.189985 H\n0.797922 0.066555 0.810015 H\n0.063875 0.148888 0.024516 H\n0.936125 0.851112 0.975484 H\n0.926929 0.163694 0.153663 H\n0.073071 0.836306 0.846337 H\n0.958384 0.007176 0.114954 H\n0.041616 0.992824 0.885046 H\n0.575624 0.916725 0.779495 H\n0.424376 0.083275 0.220505 H\n0.531767 0.086011 0.798820 H\n0.468233 0.913989 0.201180 H\n0.408135 0.902397 0.989242 H\n0.591865 0.097603 0.010758 H\n0.325595 0.858264 0.887473 H\n0.674405 0.141736 0.112527 H\n0.275887 0.033657 0.893980 H\n0.724113 0.966343 0.106020 H\n0.706965 0.483017 0.156212 C\n0.293035 0.516983 0.843788 C\n0.670963 0.640534 0.062639 C\n0.329037 0.359466 0.937361 C\n0.119190 0.009539 0.221017 C\n0.880810 0.990461 0.778983 C\n0.010801 0.087145 0.123512 C\n0.989199 0.912855 0.876488 C\n0.487917 0.004419 0.784180 C\n0.512083 0.995581 0.215820 C\n0.366659 0.946730 0.893721 C\n0.633341 0.053270 0.106279 C\n0.680167 0.459830 0.299602 N\n0.319833 0.540170 0.700398 N\n0.047215 0.920383 0.354499 N\n0.952785 0.079617 0.645501 N\n0.440660 0.079324 0.649451 N\n0.559340 0.920676 0.350549 N\n0.139865 0.308117 0.659505 Cl\n0.860135 0.691883 0.340495 Cl\n0.389974 0.308504 0.335024 Cl\n0.610026 0.691496 0.664976 Cl\n0.358119 0.650032 0.364878 Cl\n0.641881 0.349968 0.635122 Cl\n0.030295 0.316728 0.327983 Cl\n0.969705 0.683272 0.672017 Cl\n0.202229 0.623806 0.109357 Cl\n0.797771 0.376194 0.890643 Cl\n0.736062 0.098193 0.438912 Cl\n0.263938 0.901807 0.561088 Cl\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Sb",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Sb",
"density": 1.6249314739678826,
"density_atomic": 0.08279646210893825,
"volume": 966.2248598827949,
"volume_molar": 7.273427640031835,
"formula_full": "Sb2 H48 C12 N6 Cl12",
"formula_reduced": "SbH24C6(NCl2)3",
"formula_anonymous": "AB3C6D6E24",
"energy": -397.52829943,
"energy_per_atom": -4.969103742875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -387.61029943,
"band_gap": 3.5956,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0065013,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.208000Z",
"spacegroup": 2
},
{
"id": "mp-2189",
"created_at": "2022-09-04T14:41:59.339535Z",
"structure_string": "Cr2 Se2\n1.0\n1.888274 -3.270586 0.000000\n1.888274 3.270586 0.000000\n0.000000 0.000000 6.136055\nCr Se\n2 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.333333 0.666667 0.250000 Se\n0.666667 0.333333 0.750000 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cr",
"Se"
],
"chemical_system": "Cr-Se",
"density": 5.738455259301435,
"density_atomic": 0.052777664161376185,
"volume": 75.78963683897335,
"volume_molar": 11.410396529839474,
"formula_full": "Cr2 Se2",
"formula_reduced": "CrSe",
"formula_anonymous": "AB",
"energy": -28.4519663,
"energy_per_atom": -7.112991575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.5079663,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.7988997,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.483000Z",
"spacegroup": 194
},
{
"id": "mp-777320",
"created_at": "2022-09-04T14:41:59.608599Z",
"structure_string": "Li6 Mn8 F38\n1.0\n5.586390 0.000000 0.000000\n-0.732006 11.100929 0.000000\n-0.574447 -5.110335 10.987786\nLi Mn F\n6 8 38\ndirect\n0.604561 0.137454 0.081673 Li\n0.956541 0.759573 0.540360 Li\n0.866326 0.463438 0.775408 Li\n0.133674 0.536562 0.224592 Li\n0.043459 0.240427 0.459640 Li\n0.395439 0.862546 0.918327 Li\n0.099012 0.014219 0.205090 Mn\n0.619107 0.432033 0.378815 Mn\n0.782867 0.671001 0.026494 Mn\n0.518888 0.132394 0.623734 Mn\n0.481112 0.867606 0.376266 Mn\n0.217133 0.328999 0.973506 Mn\n0.380893 0.567967 0.621185 Mn\n0.900988 0.985781 0.794910 Mn\n0.313336 0.200984 0.552408 F\n0.114711 0.978682 0.688417 F\n0.338463 0.004131 0.100001 F\n0.395885 0.220848 0.767625 F\n0.447597 0.240791 0.006772 F\n0.584632 0.277362 0.245938 F\n0.633157 0.513691 0.924147 F\n0.643740 0.595640 0.527252 F\n0.804673 0.816629 0.694945 F\n0.599807 0.500915 0.688678 F\n0.994879 0.829488 0.117602 F\n0.812178 0.356935 0.453506 F\n0.865735 0.499482 0.325126 F\n0.928302 0.596492 0.114046 F\n0.761849 0.260880 0.663527 F\n0.674177 0.035297 0.696988 F\n0.109728 0.937463 0.881598 F\n0.966336 0.657075 0.906455 F\n0.675464 0.043363 0.477636 F\n0.324536 0.956637 0.522364 F\n0.033664 0.342925 0.093545 F\n0.890272 0.062537 0.118402 F\n0.325823 0.964703 0.303012 F\n0.238151 0.739120 0.336473 F\n0.071698 0.403508 0.885954 F\n0.134265 0.500518 0.674874 F\n0.187822 0.643065 0.546494 F\n0.005121 0.170512 0.882398 F\n0.400193 0.499085 0.311322 F\n0.195327 0.183371 0.305055 F\n0.356260 0.404360 0.472748 F\n0.366843 0.486309 0.075853 F\n0.415368 0.722638 0.754062 F\n0.552403 0.759209 0.993228 F\n0.604115 0.779152 0.232375 F\n0.661537 0.995869 0.899999 F\n0.885289 0.021318 0.311583 F\n0.686664 0.799016 0.447592 F\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.931880942070249,
"density_atomic": 0.07631371127554708,
"volume": 681.3978658729204,
"volume_molar": 7.891295888173706,
"formula_full": "Li6 Mn8 F38",
"formula_reduced": "Li3Mn4F19",
"formula_anonymous": "A3B4C19",
"energy": -292.26697281,
"energy_per_atom": -5.6205187078846155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.36697281,
"band_gap": 1.0555,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9995618,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.878000Z",
"spacegroup": 2
},
{
"id": "mp-676536",
"created_at": "2022-09-04T14:41:59.617086Z",
"structure_string": "K18 Bi18 O54\n1.0\n8.754482 0.000000 0.000000\n-3.067857 8.450431 0.000000\n-2.397624 -3.842535 21.712196\nK Bi O\n18 18 54\ndirect\n0.420224 0.428104 0.216781 K\n0.200529 0.172075 0.096060 K\n0.641354 0.329825 0.341465 K\n0.164811 0.196115 0.571245 K\n0.840859 0.845161 0.157149 K\n0.501319 0.001520 0.000937 K\n0.920951 0.915738 0.461319 K\n0.340298 0.013422 0.671213 K\n0.667632 0.986393 0.334686 K\n0.777637 0.793757 0.891585 K\n0.251660 0.669689 0.336652 K\n0.555177 0.527735 0.769268 K\n0.001089 0.681118 0.003078 K\n0.887482 0.691167 0.312052 K\n0.344063 0.648861 0.659871 K\n0.167649 0.164017 0.834802 K\n0.856751 0.330916 0.665639 K\n0.991776 0.314092 0.992356 K\n0.171216 0.671315 0.167487 Bi\n0.446815 0.605024 0.052953 Bi\n0.833607 0.345919 0.501453 Bi\n0.937112 0.280120 0.221837 Bi\n0.114525 0.274680 0.388692 Bi\n0.725395 0.387697 0.115178 Bi\n0.510147 0.009015 0.834730 Bi\n0.213162 0.057383 0.280754 Bi\n0.606177 0.941861 0.551938 Bi\n0.786655 0.940567 0.719414 Bi\n0.391887 0.052528 0.448880 Bi\n0.492370 0.989384 0.167061 Bi\n0.885365 0.725132 0.611797 Bi\n0.274795 0.614549 0.885672 Bi\n0.064835 0.720015 0.779218 Bi\n0.163142 0.655127 0.498149 Bi\n0.553518 0.393166 0.946928 Bi\n0.830592 0.325128 0.831878 Bi\n0.237143 0.877436 0.120621 O\n0.566544 0.854215 0.094760 O\n0.935831 0.602143 0.112987 O\n0.237695 0.520660 0.098293 O\n0.150373 0.494753 0.223964 O\n0.586091 0.540049 0.126962 O\n0.242078 0.517546 0.428635 O\n0.963876 0.346614 0.318324 O\n0.595931 0.267647 0.447679 O\n0.090425 0.453674 0.546895 O\n0.885198 0.249629 0.122054 O\n0.775793 0.421410 0.215829 O\n0.302063 0.301099 0.330249 O\n0.896702 0.198659 0.427701 O\n0.703676 0.328155 0.017625 O\n0.826577 0.154282 0.552005 O\n0.089221 0.138267 0.206768 O\n0.222354 0.173593 0.457821 O\n0.908877 0.186508 0.762191 O\n0.507923 0.175469 0.113663 O\n0.425359 0.134641 0.236951 O\n0.273132 0.940059 0.781255 O\n0.636205 0.007357 0.650598 O\n0.013340 0.025751 0.332863 O\n0.763342 0.122909 0.881242 O\n0.555476 0.917578 0.451795 O\n0.442868 0.079168 0.547765 O\n0.981384 0.971317 0.664656 O\n0.729432 0.060204 0.221706 O\n0.370511 0.000622 0.349401 O\n0.575713 0.861034 0.764596 O\n0.749461 0.796746 0.541822 O\n0.489629 0.830463 0.891330 O\n0.090486 0.807272 0.239767 O\n0.917029 0.863789 0.792437 O\n0.180929 0.827650 0.438070 O\n0.092501 0.809724 0.565649 O\n0.295570 0.670097 0.984289 O\n0.422828 0.784629 0.214733 O\n0.230109 0.586429 0.786236 O\n0.696091 0.695958 0.670485 O\n0.109174 0.745944 0.879403 O\n0.644669 0.637515 0.998891 O\n0.908591 0.544437 0.451945 O\n0.395883 0.734221 0.555110 O\n0.048689 0.668125 0.681757 O\n0.767373 0.476138 0.576209 O\n0.424617 0.470901 0.874562 O\n0.849886 0.503510 0.775391 O\n0.767135 0.473575 0.903934 O\n0.358416 0.360994 0.002755 O\n0.575806 0.214875 0.787473 O\n0.067473 0.396638 0.886533 O\n0.432210 0.146274 0.906520 O\n",
"nsites": 90,
"nelements": 3,
"elements": [
"K",
"Bi",
"O"
],
"chemical_system": "Bi-K-O",
"density": 5.5095111032968385,
"density_atomic": 0.056031138184543326,
"volume": 1606.2497196394143,
"volume_molar": 10.747846563754544,
"formula_full": "K18 Bi18 O54",
"formula_reduced": "KBiO3",
"formula_anonymous": "ABC3",
"energy": -496.32933898,
"energy_per_atom": -5.514770433111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -459.23133898,
"band_gap": 0.1861999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0074692,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.521000Z",
"spacegroup": 1
},
{
"id": "mp-1519032",
"created_at": "2022-09-04T14:41:59.636391Z",
"structure_string": "Ba1 Ca1 Dy1 V1 O6\n1.0\n0.000000 -4.122051 -4.122051\n4.122051 0.000000 -4.122051\n4.122051 -4.122051 0.000000\nBa Ca Dy V O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 V\n0.730974 0.269026 0.269026 O\n0.269026 0.730974 0.730974 O\n0.730974 0.269026 0.730974 O\n0.269026 0.730974 0.269026 O\n0.730974 0.730974 0.269026 O\n0.269026 0.269026 0.730974 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Dy",
"V",
"O"
],
"chemical_system": "Ba-Ca-Dy-O-V",
"density": 5.771223059064858,
"density_atomic": 0.0713887737318486,
"volume": 140.0780469708322,
"volume_molar": 8.435697162442432,
"formula_full": "Ba1 Ca1 Dy1 V1 O6",
"formula_reduced": "BaCaDyVO6",
"formula_anonymous": "ABCDE6",
"energy": -78.31878581000001,
"energy_per_atom": -7.831878581000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.49678581,
"band_gap": 1.6048,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.474000Z",
"spacegroup": 216
},
{
"id": "mp-996966",
"created_at": "2022-09-04T14:41:59.646176Z",
"structure_string": "K1 Ag1 O2\n1.0\n3.046390 0.000000 0.000000\n0.000000 3.728780 0.000000\n0.000000 0.000000 5.931430\nK Ag O\n1 1 2\ndirect\n0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 Ag\n0.500000 0.000000 0.730390 O\n0.500000 0.000000 0.269610 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"K",
"Ag",
"O"
],
"chemical_system": "Ag-K-O",
"density": 4.4106871990373175,
"density_atomic": 0.059367439766506803,
"volume": 67.377000182795,
"volume_molar": 10.143844477183432,
"formula_full": "K1 Ag1 O2",
"formula_reduced": "KAgO2",
"formula_anonymous": "ABC2",
"energy": -17.84997292,
"energy_per_atom": -4.46249323,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.47597292,
"band_gap": 0.6151,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004083,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.075000Z",
"spacegroup": 47
},
{
"id": "mp-1384466",
"created_at": "2022-09-04T14:42:23.345600Z",
"structure_string": "Fe2 O4\n1.0\n1.443562 -2.500323 0.000000\n1.443562 2.500323 0.000000\n0.000000 0.000000 10.264807\nFe O\n2 4\ndirect\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.333333 0.666667 0.406599 O\n0.333333 0.666667 0.093401 O\n0.666667 0.333333 0.593401 O\n0.666667 0.333333 0.906599 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 3.9371128812244764,
"density_atomic": 0.0809727537980025,
"volume": 74.09899896658834,
"volume_molar": 7.437243365864825,
"formula_full": "Fe2 O4",
"formula_reduced": "FeO2",
"formula_anonymous": "AB2",
"energy": -43.34759659,
"energy_per_atom": -7.224599431666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.08759659,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0016065,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.635000Z",
"spacegroup": 194
},
{
"id": "mp-1197411",
"created_at": "2022-09-04T14:41:57.968452Z",
"structure_string": "Co1 H20 Pt1 C4 N4 O12\n1.0\n-3.579587 3.731638 7.581682\n3.579587 -3.731638 7.581682\n3.579587 3.731638 -7.581682\nCo H Pt C N O\n1 20 1 4 4 12\ndirect\n0.500000 0.500000 0.000000 Co\n0.204003 0.795460 0.167352 H\n0.628108 0.036651 0.832648 H\n0.795997 0.963349 0.591457 H\n0.371892 0.204540 0.408543 H\n0.188565 0.014502 0.390770 H\n0.623732 0.797795 0.609230 H\n0.811435 0.202205 0.825937 H\n0.376268 0.985498 0.174063 H\n0.992739 0.818891 0.121034 H\n0.697857 0.871705 0.878966 H\n0.007261 0.128295 0.826152 H\n0.302143 0.181109 0.173848 H\n0.092134 0.444737 0.644659 H\n0.800078 0.447475 0.355341 H\n0.907866 0.552525 0.352603 H\n0.199922 0.555263 0.647397 H\n0.179340 0.573770 0.385568 H\n0.188201 0.793772 0.614432 H\n0.820660 0.206228 0.394429 H\n0.811799 0.426230 0.605571 H\n0.000000 0.000000 0.000000 Pt\n0.320869 0.428550 0.112232 C\n0.316318 0.208637 0.887768 C\n0.679131 0.791363 0.107681 C\n0.683682 0.571450 0.892319 C\n0.110065 0.897858 0.193645 N\n0.704213 0.916420 0.806355 N\n0.889935 0.083580 0.787793 N\n0.295787 0.102142 0.212207 N\n0.398089 0.584407 0.194507 O\n0.389900 0.203581 0.805493 O\n0.601911 0.796419 0.186318 O\n0.610100 0.415593 0.813682 O\n0.249031 0.433446 0.193172 O\n0.240274 0.055859 0.806828 O\n0.750969 0.944141 0.184415 O\n0.759726 0.566554 0.815585 O\n0.222433 0.500000 0.722433 O\n0.777567 0.500000 0.277567 O\n0.143633 0.643633 0.500000 O\n0.856367 0.356367 0.500000 O\n",
"nsites": 42,
"nelements": 6,
"elements": [
"Co",
"H",
"Pt",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O-Pt",
"density": 2.3374781929693045,
"density_atomic": 0.10367912067144466,
"volume": 405.09602828419486,
"volume_molar": 5.808441199153244,
"formula_full": "Co1 H20 Pt1 C4 N4 O12",
"formula_reduced": "CoH20PtC4(NO3)4",
"formula_anonymous": "ABC4D4E12F20",
"energy": -255.11521023999995,
"energy_per_atom": -6.074171672380952,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.78921024,
"band_gap": 3.026,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0425899,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.904000Z",
"spacegroup": 23
}
]
}