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=decomposes_to&page=12149",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=12147",
"results": [
{
"id": "mp-1197337",
"created_at": "2022-09-04T14:43:12.425840Z",
"structure_string": "Mo16 H56 N8 O68\n1.0\n10.653124 0.000000 0.000000\n0.000000 8.052706 0.000000\n-8.409160 0.000000 18.253278\nMo H N O\n16 56 8 68\ndirect\n0.923976 0.459029 0.846431 Mo\n0.923976 0.040971 0.346431 Mo\n0.076024 0.540971 0.153569 Mo\n0.076024 0.959029 0.653569 Mo\n0.655863 0.417409 0.888606 Mo\n0.655863 0.082591 0.388606 Mo\n0.344137 0.582591 0.111394 Mo\n0.344137 0.917409 0.611394 Mo\n0.714916 0.328078 0.059366 Mo\n0.714916 0.171922 0.559366 Mo\n0.285084 0.671922 0.940634 Mo\n0.285084 0.828078 0.440634 Mo\n0.989475 0.282395 0.014283 Mo\n0.989475 0.217605 0.514283 Mo\n0.010525 0.717605 0.985717 Mo\n0.010525 0.782395 0.485717 Mo\n0.876338 0.157277 0.183798 H\n0.876338 0.342723 0.683798 H\n0.123662 0.842723 0.816202 H\n0.123662 0.657277 0.316202 H\n0.780630 0.018885 0.125232 H\n0.780630 0.481115 0.625232 H\n0.219370 0.981115 0.874768 H\n0.219370 0.518885 0.374768 H\n0.397771 0.898222 0.768382 H\n0.397771 0.601778 0.268382 H\n0.602229 0.101778 0.231618 H\n0.602229 0.398222 0.731618 H\n0.456142 0.064496 0.811019 H\n0.456142 0.435504 0.311019 H\n0.543858 0.935504 0.188981 H\n0.543858 0.564496 0.688981 H\n0.202249 0.245927 0.857069 H\n0.202249 0.254073 0.357069 H\n0.797751 0.754073 0.142931 H\n0.797751 0.745927 0.642931 H\n0.361499 0.206702 0.884314 H\n0.361499 0.293298 0.384314 H\n0.638501 0.793298 0.115686 H\n0.638501 0.706702 0.615686 H\n0.412449 0.052390 0.028851 H\n0.412449 0.447610 0.528851 H\n0.587551 0.947610 0.971149 H\n0.587551 0.552390 0.471149 H\n0.263988 0.028068 0.037490 H\n0.263988 0.471932 0.537490 H\n0.736012 0.971932 0.962510 H\n0.736012 0.528068 0.462510 H\n0.388885 0.156304 0.094840 H\n0.388885 0.343696 0.594840 H\n0.611115 0.843696 0.905160 H\n0.611115 0.656304 0.405160 H\n0.299292 0.206729 0.004073 H\n0.299292 0.293271 0.504073 H\n0.700708 0.793271 0.995927 H\n0.700708 0.706729 0.495927 H\n0.630330 0.956297 0.784215 H\n0.630330 0.543703 0.284215 H\n0.369670 0.043703 0.215785 H\n0.369670 0.456297 0.715785 H\n0.749752 0.107366 0.802510 H\n0.749752 0.392634 0.302510 H\n0.250248 0.892634 0.197490 H\n0.250248 0.607366 0.697490 H\n0.698952 0.999683 0.723142 H\n0.698952 0.500317 0.223142 H\n0.301048 0.000317 0.276858 H\n0.301048 0.499683 0.776858 H\n0.797548 0.906215 0.804184 H\n0.797548 0.593785 0.304184 H\n0.202452 0.093785 0.195816 H\n0.202452 0.406215 0.695816 H\n0.340056 0.112429 0.041665 N\n0.340056 0.387571 0.541665 N\n0.659944 0.887571 0.958335 N\n0.659944 0.612429 0.458335 N\n0.719916 0.991006 0.778308 N\n0.719916 0.508994 0.278308 N\n0.280084 0.008994 0.221692 N\n0.280084 0.491006 0.721692 N\n0.061284 0.387940 0.809074 O\n0.061284 0.112060 0.309074 O\n0.938716 0.612060 0.190926 O\n0.938716 0.887940 0.690926 O\n0.933577 0.292657 0.774467 O\n0.933577 0.207343 0.274467 O\n0.066423 0.707343 0.225533 O\n0.066423 0.792657 0.725533 O\n0.839381 0.621586 0.789896 O\n0.839381 0.878414 0.289896 O\n0.160619 0.378414 0.210104 O\n0.160619 0.121586 0.710104 O\n0.750792 0.330134 0.830320 O\n0.750792 0.169866 0.330320 O\n0.249208 0.669866 0.169680 O\n0.249208 0.830134 0.669680 O\n0.029789 0.270199 0.935830 O\n0.029789 0.229801 0.435830 O\n0.970211 0.729801 0.064170 O\n0.970211 0.770199 0.564170 O\n0.595568 0.604585 0.844205 O\n0.595568 0.895415 0.344205 O\n0.404432 0.395415 0.155795 O\n0.404432 0.104585 0.655795 O\n0.513168 0.282065 0.855532 O\n0.513168 0.217935 0.355532 O\n0.486832 0.717935 0.144468 O\n0.486832 0.782065 0.644468 O\n0.656416 0.488920 0.982668 O\n0.656416 0.011080 0.482668 O\n0.343584 0.511080 0.017332 O\n0.343584 0.988920 0.517332 O\n0.799045 0.226306 0.973305 O\n0.799045 0.273694 0.473305 O\n0.200955 0.773694 0.026695 O\n0.200955 0.726306 0.526695 O\n0.585345 0.177307 0.021215 O\n0.585345 0.322693 0.521215 O\n0.414655 0.822693 0.978785 O\n0.414655 0.677307 0.478785 O\n0.685671 0.429923 0.127595 O\n0.685671 0.070077 0.627595 O\n0.314329 0.570077 0.872405 O\n0.314329 0.929923 0.372405 O\n0.832248 0.127889 0.130461 O\n0.832248 0.372111 0.630461 O\n0.167752 0.872111 0.869539 O\n0.167752 0.627889 0.369539 O\n0.918569 0.399149 0.086750 O\n0.918569 0.100851 0.586750 O\n0.081431 0.600851 0.913250 O\n0.081431 0.899149 0.413250 O\n0.079284 0.119370 0.070029 O\n0.079284 0.380630 0.570029 O\n0.920716 0.880630 0.929971 O\n0.920716 0.619370 0.429971 O\n0.121408 0.472059 0.064301 O\n0.121408 0.027941 0.564301 O\n0.878592 0.527941 0.935699 O\n0.878592 0.972059 0.435699 O\n0.479398 0.947397 0.807941 O\n0.479398 0.552603 0.307941 O\n0.520602 0.052603 0.192059 O\n0.520602 0.447397 0.692059 O\n0.276115 0.166424 0.886006 O\n0.276115 0.333576 0.386006 O\n0.723885 0.833576 0.113994 O\n0.723885 0.666424 0.613994 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Mo",
"H",
"N",
"O"
],
"chemical_system": "H-Mo-N-O",
"density": 2.96023805598717,
"density_atomic": 0.09451527918430654,
"volume": 1565.8843869190428,
"volume_molar": 6.371605535076201,
"formula_full": "Mo16 H56 N8 O68",
"formula_reduced": "Mo4H14N2O17",
"formula_anonymous": "A2B4C14D17",
"energy": -968.87333609,
"energy_per_atom": -6.546441460067567,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -868.03733609,
"band_gap": 0.0078,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3381109,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.283000Z",
"spacegroup": 14
},
{
"id": "mp-684865",
"created_at": "2022-09-04T14:43:12.436783Z",
"structure_string": "Sr4 La4 Mn4 Fe4 O24\n1.0\n11.069629 0.000000 0.000000\n0.000000 5.534504 0.000000\n0.000000 0.061017 7.843016\nSr La Mn Fe O\n4 4 4 4 24\ndirect\n0.379012 0.750000 0.500000 Sr\n0.618779 0.250000 0.000000 Sr\n0.381221 0.750000 0.000000 Sr\n0.620988 0.250000 0.500000 Sr\n0.873483 0.750000 0.500000 La\n0.131285 0.250000 0.000000 La\n0.868715 0.750000 0.000000 La\n0.126517 0.250000 0.500000 La\n0.376634 0.252337 0.750880 Mn\n0.623366 0.747663 0.249120 Mn\n0.376634 0.247663 0.249120 Mn\n0.623366 0.752337 0.750880 Mn\n0.872558 0.247992 0.749183 Fe\n0.127442 0.752008 0.250817 Fe\n0.872558 0.252008 0.250817 Fe\n0.127442 0.747992 0.749183 Fe\n0.508861 0.017109 0.266934 O\n0.385613 0.250000 0.000000 O\n0.508861 0.482891 0.733066 O\n0.762086 0.530539 0.768074 O\n0.491139 0.517109 0.266934 O\n0.649506 0.750000 0.500000 O\n0.614387 0.750000 0.000000 O\n0.762086 0.969461 0.231926 O\n0.491139 0.982891 0.733066 O\n0.011866 0.027707 0.274140 O\n0.743252 0.005883 0.771010 O\n0.899722 0.250000 0.000000 O\n0.856637 0.250000 0.500000 O\n0.011866 0.472293 0.725860 O\n0.743252 0.494117 0.228990 O\n0.256748 0.505883 0.771010 O\n0.988134 0.527707 0.274140 O\n0.143363 0.750000 0.500000 O\n0.100278 0.750000 0.000000 O\n0.256748 0.994117 0.228990 O\n0.988134 0.972293 0.725860 O\n0.237914 0.030539 0.768074 O\n0.350494 0.250000 0.500000 O\n0.237914 0.469461 0.231926 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sr",
"density": 5.989738077512933,
"density_atomic": 0.0832463343527503,
"volume": 480.50163783191823,
"volume_molar": 7.234121246085882,
"formula_full": "Sr4 La4 Mn4 Fe4 O24",
"formula_reduced": "SrLaMnFeO6",
"formula_anonymous": "ABCDE6",
"energy": -322.23552467,
"energy_per_atom": -8.055888116750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.05152467,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9996781,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.643000Z",
"spacegroup": 13
},
{
"id": "mp-1181498",
"created_at": "2022-09-04T14:43:12.286298Z",
"structure_string": "Dy10 Sb2 Au4\n1.0\n-4.058376 4.058376 6.497051\n4.058376 -4.058376 6.497051\n4.058376 4.058376 -6.497051\nDy Sb Au\n10 2 4\ndirect\n0.500000 0.500000 0.000000 Dy\n0.000000 0.000000 0.000000 Dy\n0.514822 0.014822 0.813976 Dy\n0.200847 0.700847 0.186024 Dy\n0.014822 0.200847 0.500000 Dy\n0.700847 0.514822 0.500000 Dy\n0.485178 0.985178 0.186024 Dy\n0.799153 0.299153 0.813976 Dy\n0.985178 0.799153 0.500000 Dy\n0.299153 0.485178 0.500000 Dy\n0.250000 0.250000 0.000000 Sb\n0.750000 0.750000 0.000000 Sb\n0.136210 0.636210 0.772419 Au\n0.863790 0.363790 0.227581 Au\n0.636210 0.863790 0.500000 Au\n0.363790 0.136210 0.500000 Au\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Dy",
"Sb",
"Au"
],
"chemical_system": "Au-Dy-Sb",
"density": 10.30527287526356,
"density_atomic": 0.03737998763640269,
"volume": 428.03652466750196,
"volume_molar": 16.110601262305682,
"formula_full": "Dy10 Sb2 Au4",
"formula_reduced": "Dy5SbAu2",
"formula_anonymous": "AB2C5",
"energy": -79.54545845,
"energy_per_atom": -4.971591153125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.54545845,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003658,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.627000Z",
"spacegroup": 140
},
{
"id": "mp-1217818",
"created_at": "2022-09-04T14:43:12.294465Z",
"structure_string": "Ta1 V1 B4\n1.0\n1.530518 -2.650935 0.000000\n1.530518 2.650935 0.000000\n0.000000 0.000000 6.329960\nTa V B\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 V\n0.666667 0.333333 0.736770 B\n0.666667 0.333333 0.263230 B\n0.333333 0.666667 0.736770 B\n0.333333 0.666667 0.263230 B\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ta",
"V",
"B"
],
"chemical_system": "B-Ta-V",
"density": 8.894548323198139,
"density_atomic": 0.11681073816073897,
"volume": 51.36514069231906,
"volume_molar": 5.155468456772487,
"formula_full": "Ta1 V1 B4",
"formula_reduced": "TaVB4",
"formula_anonymous": "ABC4",
"energy": -51.82048877,
"energy_per_atom": -8.636748128333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.82048877,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038458,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.211000Z",
"spacegroup": 191
},
{
"id": "mp-1215337",
"created_at": "2022-09-04T14:43:12.296070Z",
"structure_string": "Zr4 Ti4 Ni4\n1.0\n-2.588957 -4.526273 0.000000\n-5.230799 0.030394 0.000000\n0.000000 0.000000 -8.410774\nZr Ti Ni\n4 4 4\ndirect\n0.322058 0.321344 0.569477 Zr\n0.654722 0.655319 0.458008 Zr\n0.654722 0.655319 0.041992 Zr\n0.322058 0.321344 0.930523 Zr\n0.860769 0.860618 0.750000 Ti\n0.157242 0.661733 0.250000 Ti\n0.662416 0.156115 0.250000 Ti\n0.167666 0.169869 0.250000 Ti\n0.000705 0.000914 0.501229 Ni\n0.000705 0.000914 0.998771 Ni\n0.841060 0.355375 0.750000 Ni\n0.355878 0.841135 0.750000 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Ti",
"Ni"
],
"chemical_system": "Ni-Ti-Zr",
"density": 6.5752969500308005,
"density_atomic": 0.060061405933281145,
"volume": 199.7955228242597,
"volume_molar": 10.026639680545703,
"formula_full": "Zr4 Ti4 Ni4",
"formula_reduced": "ZrTiNi",
"formula_anonymous": "ABC",
"energy": -91.79541633,
"energy_per_atom": -7.6496180275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.79541633,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2138012,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.144000Z",
"spacegroup": 38
},
{
"id": "mp-1227565",
"created_at": "2022-09-04T14:43:12.305911Z",
"structure_string": "Bi1 Sb3 F20\n1.0\n7.415782 5.107436 0.000000\n-7.415782 5.107436 0.000000\n0.000000 0.195874 5.617484\nBi Sb F\n1 3 20\ndirect\n0.795318 0.204682 0.000000 Bi\n0.198921 0.801079 0.000000 Sb\n0.252164 0.250235 0.242163 Sb\n0.749765 0.747836 0.757837 Sb\n0.260258 0.451074 0.341011 F\n0.453379 0.257891 0.340161 F\n0.742109 0.546621 0.659839 F\n0.548926 0.739742 0.658989 F\n0.320792 0.317662 0.927076 F\n0.682338 0.679208 0.072924 F\n0.839570 0.416695 0.146263 F\n0.398741 0.837082 0.131380 F\n0.162918 0.601259 0.868620 F\n0.583305 0.160430 0.853737 F\n0.030436 0.206904 0.118509 F\n0.208529 0.022162 0.116932 F\n0.977838 0.791471 0.883068 F\n0.793096 0.969564 0.881491 F\n0.142230 0.139065 0.515504 F\n0.860935 0.857770 0.484496 F\n0.918915 0.286925 0.695188 F\n0.279530 0.913091 0.713040 F\n0.086909 0.720470 0.286960 F\n0.713075 0.081085 0.304812 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Bi",
"Sb",
"F"
],
"chemical_system": "Bi-F-Sb",
"density": 3.7236575777580723,
"density_atomic": 0.05640005326787019,
"volume": 425.53151299366317,
"volume_molar": 10.677544454431702,
"formula_full": "Bi1 Sb3 F20",
"formula_reduced": "BiSb3F20",
"formula_anonymous": "AB3C20",
"energy": -113.77195838999998,
"energy_per_atom": -4.7404982662499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.53195839,
"band_gap": 2.1691,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035481,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.669000Z",
"spacegroup": 5
},
{
"id": "mp-861948",
"created_at": "2022-09-04T14:43:12.314517Z",
"structure_string": "Li1 Pm2 Al1\n1.0\n0.000000 3.731873 3.731873\n3.731873 0.000000 3.731873\n3.731873 3.731873 0.000000\nLi Pm Al\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.500000 0.500000 0.500000 Al\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Pm",
"Al"
],
"chemical_system": "Al-Li-Pm",
"density": 5.174634763893444,
"density_atomic": 0.038481272807022564,
"volume": 103.94666569526848,
"volume_molar": 15.649536308739252,
"formula_full": "Li1 Pm2 Al1",
"formula_reduced": "LiPm2Al",
"formula_anonymous": "ABC2",
"energy": -15.94543216,
"energy_per_atom": -3.98635804,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.94543216,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.921000Z",
"spacegroup": 225
},
{
"id": "mp-757109",
"created_at": "2022-09-04T14:43:12.316157Z",
"structure_string": "Li12 V2 Co2 P4 C4 O28\n1.0\n0.472421 4.979416 6.541002\n-0.471750 -4.980028 6.541584\n8.496609 0.136182 0.000428\nLi V Co P C O\n12 2 2 4 4 28\ndirect\n0.521947 0.728154 0.105846 Li\n0.021824 0.228081 0.105814 Li\n0.477195 0.272848 0.896210 Li\n0.977156 0.772871 0.896203 Li\n0.145103 0.877153 0.277837 Li\n0.645086 0.377190 0.277887 Li\n0.372845 0.104936 0.277901 Li\n0.872801 0.604922 0.277912 Li\n0.626195 0.892301 0.723715 Li\n0.126282 0.392405 0.723597 Li\n0.857720 0.123617 0.723639 Li\n0.357731 0.623384 0.723441 Li\n0.770684 0.979314 0.327173 V\n0.270563 0.479473 0.327184 V\n0.730808 0.519172 0.670305 Co\n0.230817 0.019157 0.670333 Co\n0.492141 0.757823 0.412483 P\n0.992122 0.257874 0.412459 P\n0.509626 0.240328 0.590309 P\n0.009660 0.740370 0.590312 P\n0.710680 0.039321 0.036264 C\n0.210707 0.539351 0.036236 C\n0.286064 0.964029 0.960203 C\n0.786000 0.463978 0.960203 C\n0.835007 0.914975 0.066665 O\n0.335015 0.414979 0.066636 O\n0.321506 0.928577 0.102640 O\n0.821453 0.428525 0.102656 O\n0.618255 0.131742 0.157919 O\n0.118285 0.631804 0.157908 O\n0.459957 0.290047 0.425163 O\n0.960007 0.790077 0.425165 O\n0.334565 0.915376 0.435908 O\n0.834576 0.415435 0.435965 O\n0.666671 0.083189 0.569444 O\n0.166810 0.583300 0.569434 O\n0.544244 0.705606 0.576397 O\n0.044313 0.205633 0.576373 O\n0.377113 0.873402 0.836518 O\n0.876874 0.373156 0.836531 O\n0.678401 0.071628 0.893120 O\n0.178414 0.571675 0.893085 O\n0.161212 0.088456 0.932827 O\n0.661335 0.588592 0.932844 O\n0.453241 0.613482 0.306493 O\n0.953148 0.113556 0.306502 O\n0.636550 0.796774 0.306599 O\n0.136489 0.296866 0.306516 O\n0.549385 0.386855 0.694287 O\n0.049347 0.886936 0.694338 O\n0.362979 0.200691 0.694320 O\n0.863098 0.700607 0.694271 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"V",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Li-O-P-V",
"density": 2.7729956759669516,
"density_atomic": 0.09408478823191226,
"volume": 552.6929589491526,
"volume_molar": 6.400759222793651,
"formula_full": "Li12 V2 Co2 P4 C4 O28",
"formula_reduced": "Li6VCoP2(CO7)2",
"formula_anonymous": "ABC2D2E6F14",
"energy": -375.34184926,
"energy_per_atom": -7.218112485769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.42984926,
"band_gap": 0.6558999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0363404,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.667000Z",
"spacegroup": 6
},
{
"id": "mp-1077903",
"created_at": "2022-09-04T14:43:12.320313Z",
"structure_string": "Tl2 Pd3 Se2\n1.0\n5.422209 -2.945720 0.000000\n5.422209 2.945720 0.000000\n3.821889 0.000000 4.844665\nTl Pd Se\n2 3 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Tl\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.783872 0.783872 0.783872 Se\n0.216128 0.216128 0.216128 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Tl",
"Pd",
"Se"
],
"chemical_system": "Pd-Se-Tl",
"density": 9.505942411190775,
"density_atomic": 0.04523104021562856,
"volume": 154.76097756383922,
"volume_molar": 13.314177014923454,
"formula_full": "Tl2 Pd3 Se2",
"formula_reduced": "Tl2Pd3Se2",
"formula_anonymous": "A2B2C3",
"energy": -30.61527141,
"energy_per_atom": -4.373610201428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.67127141,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011361,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.075000Z",
"spacegroup": 166
},
{
"id": "mp-1224307",
"created_at": "2022-09-04T14:43:12.321655Z",
"structure_string": "Hf1 Nb1\n1.0\n1.724740 -2.428858 0.000000\n1.724740 2.428858 0.000000\n0.000000 0.000000 4.802594\nHf Nb\n1 1\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Hf",
"Nb"
],
"chemical_system": "Hf-Nb",
"density": 11.200090133925391,
"density_atomic": 0.0497048039730631,
"volume": 40.23755935309342,
"volume_molar": 12.115812313159156,
"formula_full": "Hf1 Nb1",
"formula_reduced": "HfNb",
"formula_anonymous": "AB",
"energy": -19.83080086,
"energy_per_atom": -9.91540043,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.83080086,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019389,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.811000Z",
"spacegroup": 65
},
{
"id": "mp-1521619",
"created_at": "2022-09-04T14:43:12.333802Z",
"structure_string": "Ca1 Eu1 Nb1 Fe1 O6\n1.0\n0.000000 -3.998983 -3.998983\n3.998983 -0.000000 -3.998983\n3.998983 -3.998983 0.000000\nCa Eu Nb Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Nb\n0.000000 -0.000000 -0.000000 Fe\n0.750140 0.249860 0.249860 O\n0.249860 0.750140 0.750140 O\n0.750140 0.249860 0.750140 O\n0.249860 0.750140 0.249860 O\n0.750140 0.750140 0.249860 O\n0.249860 0.249860 0.750140 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ca",
"Eu",
"Nb",
"Fe",
"O"
],
"chemical_system": "Ca-Eu-Fe-Nb-O",
"density": 5.670781269883202,
"density_atomic": 0.07818462015803068,
"volume": 127.90239282083225,
"volume_molar": 7.702462131078652,
"formula_full": "Ca1 Eu1 Nb1 Fe1 O6",
"formula_reduced": "CaEuNbFeO6",
"formula_anonymous": "ABCDE6",
"energy": -89.15744286999998,
"energy_per_atom": -8.915744286999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.77944287,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.7352481,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.282000Z",
"spacegroup": 216
},
{
"id": "mp-1174058",
"created_at": "2022-09-04T14:43:12.556493Z",
"structure_string": "Li4 Mn1 Co3 O8\n1.0\n2.941442 0.000000 0.000000\n0.106230 5.060522 0.000000\n0.282861 1.776876 9.687208\nLi Mn Co O\n4 1 3 8\ndirect\n0.998542 0.750212 0.748890 Li\n0.496543 0.751582 0.246039 Li\n0.503457 0.248418 0.753961 Li\n0.001458 0.249788 0.251110 Li\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.490785 0.868798 0.884197 O\n0.019648 0.877813 0.394444 O\n0.995886 0.369399 0.882920 O\n0.464086 0.361426 0.386285 O\n0.535914 0.638574 0.613715 O\n0.004114 0.630601 0.117080 O\n0.980352 0.122187 0.605556 O\n0.509215 0.131202 0.115803 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.462343725791615,
"density_atomic": 0.11095982197534524,
"volume": 144.19633805428353,
"volume_molar": 5.427316530246499,
"formula_full": "Li4 Mn1 Co3 O8",
"formula_reduced": "Li4MnCo3O8",
"formula_anonymous": "AB3C4D8",
"energy": -106.40274582,
"energy_per_atom": -6.65017161375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.32474582,
"band_gap": 0.4469000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9993454,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.109000Z",
"spacegroup": 2
}
]
}