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_stable&page=10118",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=10116",
"results": [
{
"id": "mp-7032",
"created_at": "2022-09-04T14:47:03.471679Z",
"structure_string": "Hf3 Mo3 P3\n1.0\n3.465711 -6.002788 0.000000\n3.465711 6.002788 0.000000\n0.000000 0.000000 3.414410\nHf Mo P\n3 3 3\ndirect\n0.000000 0.596710 0.500000 Hf\n0.403290 0.403290 0.500000 Hf\n0.596710 0.000000 0.500000 Hf\n0.253000 0.000000 0.000000 Mo\n0.747000 0.747000 0.000000 Mo\n0.000000 0.253000 0.000000 Mo\n0.666667 0.333333 0.000000 P\n0.333333 0.666667 0.000000 P\n0.000000 0.000000 0.500000 P\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Hf",
"Mo",
"P"
],
"chemical_system": "Hf-Mo-P",
"density": 10.709118366970957,
"density_atomic": 0.06335071102728011,
"volume": 142.06628235197576,
"volume_molar": 9.506034995261132,
"formula_full": "Hf3 Mo3 P3",
"formula_reduced": "HfMoP",
"formula_anonymous": "ABC",
"energy": -87.36288766,
"energy_per_atom": -9.706987517777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.36288766,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041515,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.528000Z",
"spacegroup": 189
},
{
"id": "mp-1026800",
"created_at": "2022-09-04T14:47:03.484929Z",
"structure_string": "Mg14 Si1 C1\n1.0\n6.317748 -0.850113 0.000000\n-3.895093 6.746499 0.000000\n0.000000 0.000000 8.474109\nMg Si C\n14 1 1\ndirect\n0.277517 0.388758 0.625000 Mg\n0.321068 0.910534 0.625000 Mg\n0.785672 0.367097 0.125000 Mg\n0.802341 0.443228 0.625000 Mg\n0.785672 0.918574 0.125000 Mg\n0.802341 0.859112 0.625000 Mg\n0.252136 0.065003 0.309250 Mg\n0.252136 0.065003 0.940750 Mg\n0.252136 0.687134 0.309250 Mg\n0.252136 0.687134 0.940750 Mg\n0.806716 0.153359 0.399178 Mg\n0.806716 0.153359 0.850822 Mg\n0.690457 0.595229 0.330434 Mg\n0.690457 0.595229 0.919566 Mg\n0.221406 0.360702 0.125000 Si\n0.001092 0.750545 0.125000 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Si",
"C"
],
"chemical_system": "C-Mg-Si",
"density": 1.8960000005308482,
"density_atomic": 0.04802941539223055,
"volume": 333.1291848825674,
"volume_molar": 12.538442766418031,
"formula_full": "Mg14 Si1 C1",
"formula_reduced": "Mg14SiC",
"formula_anonymous": "ABC14",
"energy": -34.5189396,
"energy_per_atom": -2.157433725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.5189396,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.968000Z",
"spacegroup": 38
},
{
"id": "mp-760516",
"created_at": "2022-09-04T14:47:03.498310Z",
"structure_string": "Li8 Co4 Si4 O16\n1.0\n5.098974 0.000000 0.000000\n0.000000 6.195180 0.000000\n0.000000 0.000000 10.907921\nLi Co Si O\n8 4 4 16\ndirect\n0.200594 0.995480 0.668357 Li\n0.299406 0.995480 0.168357 Li\n0.200594 0.504520 0.668357 Li\n0.299406 0.504520 0.168357 Li\n0.700594 0.495480 0.831643 Li\n0.799406 0.495480 0.331643 Li\n0.799406 0.004520 0.331643 Li\n0.700594 0.004520 0.831643 Li\n0.807333 0.250000 0.575490 Co\n0.692667 0.250000 0.075490 Co\n0.307333 0.750000 0.924510 Co\n0.192667 0.750000 0.424510 Co\n0.189439 0.250000 0.914116 Si\n0.310561 0.250000 0.414116 Si\n0.689439 0.750000 0.585884 Si\n0.810561 0.750000 0.085884 Si\n0.295770 0.034162 0.839840 O\n0.204230 0.034162 0.339840 O\n0.864612 0.250000 0.913650 O\n0.204960 0.250000 0.557177 O\n0.295040 0.250000 0.057177 O\n0.635388 0.250000 0.413650 O\n0.295770 0.465838 0.839840 O\n0.204230 0.465838 0.339840 O\n0.704230 0.534162 0.160160 O\n0.795770 0.534162 0.660160 O\n0.704960 0.750000 0.942823 O\n0.364612 0.750000 0.586350 O\n0.795040 0.750000 0.442823 O\n0.135388 0.750000 0.086350 O\n0.795770 0.965838 0.660160 O\n0.704230 0.965838 0.160160 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.1786780526994187,
"density_atomic": 0.09286910660025353,
"volume": 344.57098998207266,
"volume_molar": 6.484546885889348,
"formula_full": "Li8 Co4 Si4 O16",
"formula_reduced": "Li2CoSiO4",
"formula_anonymous": "ABC2D4",
"energy": -224.56210336,
"energy_per_atom": -7.01756573,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.01810336,
"band_gap": 2.3927,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.99981,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.942000Z",
"spacegroup": 62
},
{
"id": "mp-1227670",
"created_at": "2022-09-04T14:47:03.499661Z",
"structure_string": "Bi10 Te2 I4 O17\n1.0\n3.994629 -9.886938 0.000000\n3.994629 9.886938 0.000000\n0.000000 0.000000 7.989679\nBi Te I O\n10 2 4 17\ndirect\n0.489758 0.996811 0.756650 Bi\n0.489758 0.996811 0.243350 Bi\n0.003189 0.510242 0.756650 Bi\n0.003189 0.510242 0.243350 Bi\n0.377157 0.622843 0.500000 Bi\n0.370460 0.629540 0.000000 Bi\n0.869861 0.130139 0.500000 Bi\n0.877152 0.122848 0.000000 Bi\n0.102890 0.897110 0.500000 Bi\n0.602901 0.397099 0.000000 Bi\n0.622193 0.377807 0.500000 Te\n0.138381 0.861619 0.000000 Te\n0.236716 0.263486 0.751042 I\n0.236716 0.263486 0.248958 I\n0.736514 0.763284 0.751042 I\n0.736514 0.763284 0.248958 I\n0.897254 0.572672 0.500000 O\n0.896918 0.575832 0.000000 O\n0.427328 0.102746 0.500000 O\n0.424168 0.103082 0.000000 O\n0.662505 0.337495 0.734469 O\n0.662505 0.337495 0.265531 O\n0.160507 0.839493 0.736411 O\n0.160507 0.839493 0.263589 O\n0.563545 0.933400 0.500000 O\n0.578367 0.938049 0.000000 O\n0.066600 0.436455 0.500000 O\n0.061951 0.421633 0.000000 O\n0.320159 0.679841 0.741699 O\n0.320159 0.679841 0.258301 O\n0.815125 0.184875 0.751510 O\n0.815125 0.184875 0.248490 O\n0.234205 0.765795 0.000000 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
"Bi",
"Te",
"I",
"O"
],
"chemical_system": "Bi-I-O-Te",
"density": 8.22143374545947,
"density_atomic": 0.05228972427966681,
"volume": 631.0991395460896,
"volume_molar": 11.516872278367984,
"formula_full": "Bi10 Te2 I4 O17",
"formula_reduced": "Bi10Te2I4O17",
"formula_anonymous": "A2B4C10D17",
"energy": -185.05972754,
"energy_per_atom": -5.607870531515152,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.86472754,
"band_gap": 1.4188,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001126,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.920000Z",
"spacegroup": 38
},
{
"id": "mp-1048035",
"created_at": "2022-09-04T14:47:03.501817Z",
"structure_string": "Ba2 Y1 Sn3 O7\n1.0\n4.190736 0.000000 0.000000\n0.000000 4.383409 0.000000\n0.000000 0.000000 11.997302\nBa Y Sn O\n2 1 3 7\ndirect\n0.500000 0.500000 0.327223 Ba\n0.500000 0.500000 0.672777 Ba\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.132356 Sn\n0.000000 0.000000 0.867644 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.121616 O\n0.500000 0.000000 0.878384 O\n0.000000 0.500000 0.123256 O\n0.000000 0.500000 0.876744 O\n0.000000 0.000000 0.305427 O\n0.000000 0.000000 0.694573 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Sn",
"O"
],
"chemical_system": "Ba-O-Sn-Y",
"density": 6.266462089255431,
"density_atomic": 0.05898715676561634,
"volume": 220.38695731098045,
"volume_molar": 10.209240604575657,
"formula_full": "Ba2 Y1 Sn3 O7",
"formula_reduced": "Ba2YSn3O7",
"formula_anonymous": "AB2C3D7",
"energy": -87.32679661,
"energy_per_atom": -6.717445893076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.51779661,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0436547,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.069000Z",
"spacegroup": 47
},
{
"id": "mp-1212929",
"created_at": "2022-09-04T14:47:03.521852Z",
"structure_string": "Ga1 B6 O6\n1.0\n-3.055426 -5.292153 0.142032\n2.911722 -5.209185 0.071016\n-1.663589 -2.881421 12.509046\nGa B O\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Ga\n0.712201 0.000000 0.506892 B\n0.287799 0.000000 0.493108 B\n0.650102 0.434707 0.999997 B\n0.349898 0.565293 0.000003 B\n0.084808 0.565293 0.999997 B\n0.915192 0.434707 0.000003 B\n0.580868 0.247077 0.506365 O\n0.419132 0.752923 0.493635 O\n0.719025 0.000000 0.000012 O\n0.172055 0.247077 0.493635 O\n0.280975 0.000000 0.999988 O\n0.827945 0.752923 0.506365 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ga",
"B",
"O"
],
"chemical_system": "B-Ga-O",
"density": 0.9832208743123044,
"density_atomic": 0.0333820912205314,
"volume": 389.4303659443735,
"volume_molar": 18.040034461040978,
"formula_full": "Ga1 B6 O6",
"formula_reduced": "Ga(BO)6",
"formula_anonymous": "AB6C6",
"energy": -77.74324539,
"energy_per_atom": -5.980249645384616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.62124539,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.7732337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.088000Z",
"spacegroup": 12
},
{
"id": "mp-1195161",
"created_at": "2022-09-04T14:47:03.525866Z",
"structure_string": "U4 H72 C16 Se8 N8 O44\n1.0\n7.629486 0.000000 0.000000\n0.000000 12.424223 0.000000\n0.000000 0.000000 17.467790\nU H C Se N O\n4 72 16 8 8 44\ndirect\n0.887646 0.150363 0.256651 U\n0.612354 0.849637 0.756651 U\n0.387646 0.349637 0.743349 U\n0.112354 0.650363 0.243349 U\n0.505498 0.086174 0.230146 H\n0.994502 0.913826 0.730146 H\n0.005498 0.413826 0.769854 H\n0.494502 0.586174 0.269854 H\n0.504438 0.212799 0.228821 H\n0.995562 0.787201 0.728821 H\n0.004438 0.287201 0.771179 H\n0.495562 0.712799 0.271179 H\n0.727090 0.052364 0.046984 H\n0.772910 0.947636 0.546984 H\n0.227090 0.447636 0.953016 H\n0.272910 0.552364 0.453016 H\n0.579387 0.961275 0.999409 H\n0.920613 0.038725 0.499409 H\n0.079387 0.538725 0.000591 H\n0.420613 0.461275 0.500591 H\n0.808585 0.947487 0.985852 H\n0.691415 0.052513 0.485852 H\n0.308585 0.552513 0.014148 H\n0.191415 0.447487 0.514148 H\n0.687575 0.733350 0.125235 H\n0.812425 0.266650 0.625235 H\n0.187575 0.766650 0.874765 H\n0.312425 0.233350 0.374765 H\n0.738114 0.756027 0.025668 H\n0.761886 0.243973 0.525668 H\n0.238114 0.743973 0.974332 H\n0.261886 0.256027 0.474332 H\n0.523883 0.785194 0.061405 H\n0.976117 0.214806 0.561405 H\n0.023883 0.714806 0.938595 H\n0.476117 0.285194 0.438595 H\n0.156744 0.867376 0.392473 H\n0.343256 0.132624 0.892473 H\n0.656744 0.632624 0.607527 H\n0.843256 0.367376 0.107527 H\n0.376305 0.851210 0.379669 H\n0.123695 0.148790 0.879669 H\n0.876305 0.648790 0.620331 H\n0.623695 0.351210 0.120331 H\n0.220488 0.033109 0.465031 H\n0.279512 0.966891 0.965031 H\n0.720488 0.466891 0.534969 H\n0.779512 0.533109 0.034969 H\n0.278021 0.035819 0.365109 H\n0.221979 0.964181 0.865109 H\n0.778021 0.464181 0.634891 H\n0.721979 0.535819 0.134891 H\n0.443405 0.015661 0.437139 H\n0.056595 0.984339 0.937139 H\n0.943405 0.484339 0.562861 H\n0.556595 0.515661 0.062861 H\n0.183598 0.855367 0.528020 H\n0.316402 0.144633 0.028020 H\n0.683598 0.644633 0.471980 H\n0.816402 0.355367 0.971980 H\n0.416379 0.849042 0.519593 H\n0.083621 0.150958 0.019593 H\n0.916379 0.650958 0.480407 H\n0.583621 0.349042 0.980407 H\n0.284376 0.740800 0.483995 H\n0.215624 0.259200 0.983995 H\n0.784376 0.759200 0.516005 H\n0.715624 0.240800 0.016005 H\n0.847303 0.897792 0.114463 H\n0.652697 0.102208 0.614463 H\n0.347303 0.602208 0.885537 H\n0.152697 0.397792 0.385537 H\n0.635097 0.925179 0.136421 H\n0.864903 0.074821 0.636421 H\n0.135097 0.574821 0.863579 H\n0.364903 0.425179 0.363579 H\n0.707016 0.969971 0.026974 C\n0.792984 0.030029 0.526974 C\n0.207016 0.530029 0.973026 C\n0.292984 0.469971 0.473026 C\n0.663843 0.784416 0.075331 C\n0.836157 0.215584 0.575331 C\n0.163843 0.715584 0.924669 C\n0.336157 0.284416 0.424669 C\n0.307219 0.000348 0.420970 C\n0.192781 0.999652 0.920970 C\n0.807219 0.499652 0.579030 C\n0.692781 0.500348 0.079030 C\n0.292235 0.827860 0.492039 C\n0.207765 0.172140 0.992039 C\n0.792235 0.672140 0.507961 C\n0.707765 0.327860 0.007961 C\n0.786827 0.857260 0.313753 Se\n0.713173 0.142740 0.813753 Se\n0.286827 0.642740 0.686247 Se\n0.213173 0.357260 0.186247 Se\n0.211994 0.940085 0.185257 Se\n0.288006 0.059915 0.685257 Se\n0.711994 0.559915 0.814743 Se\n0.788006 0.440085 0.314743 Se\n0.280533 0.882041 0.416185 N\n0.219467 0.117959 0.916185 N\n0.780533 0.617959 0.583815 N\n0.719467 0.382041 0.083815 N\n0.718113 0.896268 0.093887 N\n0.781887 0.103732 0.593887 N\n0.218113 0.603732 0.906113 N\n0.281887 0.396268 0.406113 N\n0.862197 0.152078 0.153158 O\n0.637803 0.847922 0.653158 O\n0.362197 0.347922 0.846842 O\n0.137803 0.652078 0.346842 O\n0.913446 0.150297 0.359620 O\n0.586554 0.849703 0.859620 O\n0.413446 0.349703 0.640380 O\n0.086554 0.650297 0.140380 O\n0.762351 0.972529 0.262962 O\n0.737649 0.027471 0.762962 O\n0.262351 0.527471 0.737038 O\n0.237649 0.472529 0.237038 O\n0.589439 0.811647 0.338409 O\n0.910561 0.188353 0.838409 O\n0.089439 0.688353 0.661591 O\n0.410561 0.311647 0.161591 O\n0.869424 0.768126 0.249533 O\n0.630576 0.231874 0.749533 O\n0.369424 0.731874 0.750467 O\n0.130576 0.268126 0.250467 O\n0.917204 0.873966 0.388356 O\n0.582796 0.126034 0.888356 O\n0.417204 0.626034 0.611644 O\n0.082796 0.373966 0.111644 O\n0.127076 0.032559 0.246390 O\n0.372924 0.967441 0.746390 O\n0.627076 0.467441 0.753610 O\n0.872924 0.532559 0.253610 O\n0.083662 0.919649 0.110341 O\n0.416338 0.080351 0.610341 O\n0.583662 0.580351 0.889659 O\n0.916338 0.419649 0.389659 O\n0.233759 0.827391 0.239148 O\n0.266241 0.172609 0.739148 O\n0.733759 0.672609 0.760852 O\n0.766241 0.327391 0.260852 O\n0.410346 0.983890 0.160960 O\n0.089654 0.016110 0.660960 O\n0.910346 0.516110 0.839040 O\n0.589654 0.483890 0.339040 O\n0.555354 0.150074 0.256193 O\n0.944646 0.849926 0.756193 O\n0.055354 0.349926 0.743807 O\n0.444646 0.650074 0.243807 O\n",
"nsites": 152,
"nelements": 6,
"elements": [
"U",
"H",
"C",
"Se",
"N",
"O"
],
"chemical_system": "C-H-N-O-Se-U",
"density": 2.6722251885934925,
"density_atomic": 0.09179966735895319,
"volume": 1655.7794202636128,
"volume_molar": 6.560089958117548,
"formula_full": "U4 H72 C16 Se8 N8 O44",
"formula_reduced": "UH18C4Se2N2O11",
"formula_anonymous": "AB2C2D4E11F18",
"energy": -895.34784201,
"energy_per_atom": -5.890446329013158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -862.23184201,
"band_gap": 2.3095,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.128439,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.217000Z",
"spacegroup": 19
},
{
"id": "mp-1103842",
"created_at": "2022-09-04T14:47:03.532983Z",
"structure_string": "P12 Os3\n1.0\n4.753735 0.000000 0.000000\n-1.305904 7.091898 0.000000\n-0.045764 -2.820413 7.060327\nP Os\n12 3\ndirect\n0.821974 0.837467 0.214490 P\n0.178026 0.162533 0.785510 P\n0.728018 0.573132 0.548628 P\n0.271982 0.426868 0.451372 P\n0.794607 0.296007 0.123996 P\n0.205393 0.703993 0.876004 P\n0.400650 0.633174 0.100326 P\n0.599350 0.366826 0.899674 P\n0.340830 0.914144 0.561334 P\n0.659170 0.085856 0.438666 P\n0.608459 0.830869 0.768768 P\n0.391541 0.169131 0.231232 P\n0.000000 0.000000 0.000000 Os\n0.059122 0.627516 0.327954 Os\n0.940878 0.372484 0.672046 Os\n",
"nsites": 15,
"nelements": 2,
"elements": [
"P",
"Os"
],
"chemical_system": "Os-P",
"density": 6.574317218881783,
"density_atomic": 0.06301863534721973,
"volume": 238.0248305497744,
"volume_molar": 9.556126892972598,
"formula_full": "P12 Os3",
"formula_reduced": "P4Os",
"formula_anonymous": "AB4",
"energy": -104.34228654,
"energy_per_atom": -6.956152436,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.34228654,
"band_gap": 1.3036000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018662,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.072000Z",
"spacegroup": 2
},
{
"id": "mp-1222022",
"created_at": "2022-09-04T14:47:03.552985Z",
"structure_string": "Mg1 Ag3\n1.0\n9.334859 -1.519646 0.000000\n9.334859 1.519646 0.000000\n9.087472 0.000000 2.620452\nMg Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250698 0.250698 0.250698 Ag\n0.500000 0.500000 0.500000 Ag\n0.749302 0.749302 0.749302 Ag\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Ag"
],
"chemical_system": "Ag-Mg",
"density": 7.770681553166133,
"density_atomic": 0.053802640835979944,
"volume": 74.34579302889985,
"volume_molar": 11.19302076334654,
"formula_full": "Mg1 Ag3",
"formula_reduced": "MgAg3",
"formula_anonymous": "AB3",
"energy": -10.31750678,
"energy_per_atom": -2.579376695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.31750678,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023391,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.147000Z",
"spacegroup": 166
},
{
"id": "mp-752974",
"created_at": "2022-09-04T14:47:03.557009Z",
"structure_string": "V4 O4 F8\n1.0\n-0.000314 -0.000873 3.731866\n0.234657 -9.669667 0.002521\n6.169856 0.071851 -0.000674\nV O F\n4 4 8\ndirect\n0.534375 0.496733 0.246761 V\n0.034366 0.996733 0.996766 V\n0.534439 0.496733 0.746764 V\n0.034434 0.996733 0.496762 V\n0.984986 0.496638 0.746876 O\n0.985051 0.496638 0.246876 O\n0.485054 0.996638 0.996876 O\n0.484991 0.996638 0.496876 O\n0.980538 0.125726 0.244206 F\n0.980538 0.125724 0.744145 F\n0.480538 0.625721 0.494205 F\n0.480538 0.625722 0.994146 F\n0.480798 0.367746 0.499339 F\n0.480799 0.367745 0.999280 F\n0.980799 0.867743 0.749279 F\n0.980799 0.867741 0.249340 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.12971926506118,
"density_atomic": 0.07184304138743977,
"volume": 222.7077207619061,
"volume_molar": 8.38235776729358,
"formula_full": "V4 O4 F8",
"formula_reduced": "VOF2",
"formula_anonymous": "ABC2",
"energy": -116.1875755,
"energy_per_atom": -7.26172346875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.9435755,
"band_gap": 2.2133000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999733,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.133000Z",
"spacegroup": 44
},
{
"id": "mp-1219909",
"created_at": "2022-09-04T14:47:03.560944Z",
"structure_string": "Pr2 In3 Cu1\n1.0\n0.000000 0.000000 -3.855233\n-2.419679 -4.190979 0.000000\n-7.295031 4.211762 0.000000\nPr In Cu\n2 3 1\ndirect\n0.000000 0.999986 0.006591 Pr\n0.000000 0.499982 0.495512 Pr\n0.500000 0.499988 0.836880 In\n0.500000 0.499978 0.182393 In\n0.500000 0.999895 0.648127 In\n0.500000 0.999971 0.330498 Cu\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pr",
"In",
"Cu"
],
"chemical_system": "Cu-In-Pr",
"density": 7.288696639525836,
"density_atomic": 0.038178530225698594,
"volume": 157.1563903725477,
"volume_molar": 15.773631735949849,
"formula_full": "Pr2 In3 Cu1",
"formula_reduced": "Pr2In3Cu",
"formula_anonymous": "AB2C3",
"energy": -24.35770247,
"energy_per_atom": -4.059617078333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.35770247,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011577,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.381000Z",
"spacegroup": 25
},
{
"id": "mp-1033590",
"created_at": "2022-09-04T14:47:03.493071Z",
"structure_string": "Na1 Hf1 Mg6 O7\n1.0\n8.877153 0.000000 0.000000\n-0.000000 4.321532 0.000000\n0.000000 0.000000 4.321532\nNa Hf Mg O\n1 1 6 7\ndirect\n0.003322 0.000000 -0.000000 Na\n0.002870 0.500000 0.500000 Hf\n0.500089 0.000000 -0.000000 Mg\n0.504557 0.500000 0.500000 Mg\n0.258116 0.000000 0.500000 Mg\n0.742233 0.000000 0.500000 Mg\n0.258116 0.500000 0.000000 Mg\n0.742233 0.500000 0.000000 Mg\n0.268512 0.000000 0.000000 O\n0.733049 0.000000 -0.000000 O\n0.747006 0.500000 0.500000 O\n0.993582 0.000000 0.500000 O\n0.501367 0.000000 0.500000 O\n0.993582 0.500000 -0.000000 O\n0.501367 0.500000 0.000000 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Na",
"Hf",
"Mg",
"O"
],
"chemical_system": "Hf-Mg-Na-O",
"density": 4.600464008769226,
"density_atomic": 0.09047781156385379,
"volume": 165.7865032402326,
"volume_molar": 6.655931057472513,
"formula_full": "Na1 Hf1 Mg6 O7",
"formula_reduced": "NaHfMg6O7",
"formula_anonymous": "ABC6D7",
"energy": -94.81429183,
"energy_per_atom": -6.320952788666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.00529183,
"band_gap": 1.1014,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.960000Z",
"spacegroup": 99
}
]
}