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=formation_energy_per_atom&page=12188",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=12186",
"results": [
{
"id": "mp-1103978",
"created_at": "2022-09-04T14:48:07.821947Z",
"structure_string": "Tb10 Ir4\n1.0\n0.000000 6.523912 0.000000\n-0.006246 0.000000 7.204962\n7.901150 -3.261956 -0.929223\nTb Ir\n10 4\ndirect\n0.971234 0.917696 0.182622 Tb\n0.788612 0.582304 0.817378 Tb\n0.028766 0.082304 0.817378 Tb\n0.211388 0.417696 0.182622 Tb\n0.653714 0.818112 0.440885 Tb\n0.212829 0.681888 0.559115 Tb\n0.346286 0.181888 0.559115 Tb\n0.787171 0.318112 0.440885 Tb\n0.428557 0.750000 0.000000 Tb\n0.571443 0.250000 0.000000 Tb\n0.825835 0.573000 0.220369 Ir\n0.605466 0.927000 0.779631 Ir\n0.174165 0.427000 0.779631 Ir\n0.394534 0.073000 0.220369 Ir\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Tb",
"Ir"
],
"chemical_system": "Ir-Tb",
"density": 10.544584213272753,
"density_atomic": 0.03770007549395811,
"volume": 371.35204151630063,
"volume_molar": 15.973816182318044,
"formula_full": "Tb10 Ir4",
"formula_reduced": "Tb5Ir2",
"formula_anonymous": "A2B5",
"energy": -90.672686,
"energy_per_atom": -6.476620428571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.672686,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0084649,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:32.996000Z",
"spacegroup": 15
},
{
"id": "mp-1177037",
"created_at": "2022-09-04T14:48:07.833910Z",
"structure_string": "Li12 Mn6 V2 P12 O48\n1.0\n8.639409 0.000000 0.000000\n0.121898 8.715322 0.000000\n0.436192 0.148889 12.346936\nLi Mn V P O\n12 6 2 12 48\ndirect\n0.918889 0.080837 0.695528 Li\n0.921885 0.697494 0.758723 Li\n0.791637 0.781316 0.176645 Li\n0.707502 0.278944 0.326397 Li\n0.575668 0.192904 0.739740 Li\n0.577812 0.584463 0.802753 Li\n0.422114 0.418244 0.198360 Li\n0.421209 0.805317 0.264161 Li\n0.291528 0.718960 0.672455 Li\n0.208695 0.216521 0.827175 Li\n0.087957 0.305167 0.238152 Li\n0.081535 0.917177 0.303070 Li\n0.748474 0.036935 0.897985 Mn\n0.747882 0.957776 0.391208 Mn\n0.251769 0.040876 0.608564 Mn\n0.246901 0.542360 0.890029 Mn\n0.252420 0.962594 0.101169 Mn\n0.248642 0.463706 0.398947 Mn\n0.752005 0.531955 0.607843 V\n0.753189 0.459190 0.110466 V\n0.964858 0.250851 0.492798 P\n0.895892 0.382852 0.852010 P\n0.899183 0.100317 0.153840 P\n0.600845 0.598413 0.350284 P\n0.602302 0.886028 0.640513 P\n0.539314 0.748900 0.005975 P\n0.461037 0.247498 0.997114 P\n0.396519 0.115922 0.359961 P\n0.396145 0.400627 0.657817 P\n0.100569 0.901644 0.844665 P\n0.105448 0.617739 0.139754 P\n0.038576 0.746883 0.504974 P\n0.951199 0.866083 0.433370 O\n0.918613 0.893308 0.849503 O\n0.929293 0.679282 0.595449 O\n0.930580 0.595740 0.165674 O\n0.898544 0.369760 0.573188 O\n0.857034 0.213450 0.820380 O\n0.851380 0.408896 0.971494 O\n0.858455 0.980388 0.246614 O\n0.845768 0.264749 0.188187 O\n0.832670 0.176559 0.434071 O\n0.829655 0.043601 0.051711 O\n0.805057 0.502106 0.781860 O\n0.694655 0.005407 0.702003 O\n0.672930 0.547008 0.455020 O\n0.670724 0.667110 0.068164 O\n0.649827 0.758801 0.307433 O\n0.634568 0.897514 0.517416 O\n0.639692 0.717442 0.678215 O\n0.641081 0.475956 0.260439 O\n0.608931 0.868603 0.926507 O\n0.570521 0.178386 0.905567 O\n0.577399 0.393502 0.653233 O\n0.573526 0.093739 0.334488 O\n0.546836 0.360561 0.068211 O\n0.454502 0.635345 0.934926 O\n0.424953 0.908445 0.665419 O\n0.418678 0.608309 0.355225 O\n0.431221 0.818167 0.097261 O\n0.397197 0.125337 0.077962 O\n0.358211 0.524783 0.748225 O\n0.358936 0.285444 0.322346 O\n0.365034 0.105890 0.483194 O\n0.348262 0.239645 0.698065 O\n0.327361 0.324962 0.937173 O\n0.323803 0.457545 0.555305 O\n0.303859 0.996579 0.298697 O\n0.201694 0.497771 0.202191 O\n0.172040 0.957024 0.946501 O\n0.172966 0.821131 0.561433 O\n0.151483 0.739566 0.806049 O\n0.138952 0.023088 0.752407 O\n0.134473 0.604491 0.016122 O\n0.141755 0.787034 0.174717 O\n0.099558 0.627194 0.421877 O\n0.071515 0.402049 0.829919 O\n0.074549 0.320423 0.402329 O\n0.080454 0.109273 0.150575 O\n0.051208 0.132140 0.564809 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.955143663996865,
"density_atomic": 0.08605246554787783,
"volume": 929.6654022712415,
"volume_molar": 6.9982198902243,
"formula_full": "Li12 Mn6 V2 P12 O48",
"formula_reduced": "Li6Mn3V(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -606.78516233,
"energy_per_atom": -7.584814529125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -560.40116233,
"band_gap": 0.5279999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0000008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.421000Z",
"spacegroup": 1
},
{
"id": "mp-1246049",
"created_at": "2022-09-04T14:48:07.899054Z",
"structure_string": "Zn6 Ga4 N8\n1.0\n6.344289 -1.003065 -0.180933\n-5.792750 7.402435 0.000000\n-0.256545 -0.200757 5.355308\nZn Ga N\n6 4 8\ndirect\n0.229951 0.958666 0.100684 Zn\n0.770049 0.728714 0.399316 Zn\n0.770049 0.041334 0.899316 Zn\n0.229951 0.271286 0.600684 Zn\n0.000000 0.656388 0.750000 Zn\n0.000000 0.343612 0.250000 Zn\n0.567992 0.172855 0.631982 Ga\n0.432008 0.604863 0.868018 Ga\n0.432008 0.827145 0.368018 Ga\n0.567992 0.395137 0.131982 Ga\n0.200882 0.886828 0.487187 N\n0.799118 0.685946 0.012813 N\n0.799118 0.113172 0.512813 N\n0.200882 0.314054 0.987187 N\n0.619068 0.228381 0.003017 N\n0.380932 0.609313 0.496983 N\n0.380932 0.771619 0.996983 N\n0.619068 0.390687 0.503017 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Zn",
"Ga",
"N"
],
"chemical_system": "Ga-N-Zn",
"density": 5.917564074958091,
"density_atomic": 0.08188097988620059,
"volume": 219.83127247642454,
"volume_molar": 7.354749257238569,
"formula_full": "Zn6 Ga4 N8",
"formula_reduced": "Zn3(GaN2)2",
"formula_anonymous": "A2B3C4",
"energy": -89.06905584,
"energy_per_atom": -4.94828088,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.18105584,
"band_gap": 0.2764999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010964,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.973000Z",
"spacegroup": 15
},
{
"id": "mp-28332",
"created_at": "2022-09-04T14:48:07.936531Z",
"structure_string": "Cs4 Tl4 I16\n1.0\n19.468636 0.000000 0.000000\n0.000000 7.654763 0.000000\n0.000000 2.393580 8.514503\nCs Tl I\n4 4 16\ndirect\n0.372067 0.190481 0.709402 Cs\n0.872067 0.809519 0.790598 Cs\n0.627933 0.809519 0.290598 Cs\n0.127933 0.190481 0.209402 Cs\n0.629334 0.188936 0.704026 Tl\n0.129334 0.811064 0.795974 Tl\n0.370666 0.811064 0.295974 Tl\n0.870666 0.188936 0.204026 Tl\n0.743833 0.369230 0.131821 I\n0.243833 0.630770 0.368179 I\n0.256167 0.630770 0.868179 I\n0.756167 0.369230 0.631821 I\n0.951247 0.276338 0.439709 I\n0.451247 0.723662 0.060291 I\n0.048753 0.723662 0.560291 I\n0.548753 0.276338 0.939709 I\n0.660919 0.810649 0.796201 I\n0.160919 0.189351 0.703799 I\n0.339081 0.189351 0.203799 I\n0.839081 0.810649 0.296201 I\n0.550018 0.270996 0.422103 I\n0.050018 0.729004 0.077897 I\n0.449982 0.729004 0.577897 I\n0.949982 0.270996 0.922103 I\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Cs",
"Tl",
"I"
],
"chemical_system": "Cs-I-Tl",
"density": 4.422738181761571,
"density_atomic": 0.018914055739747998,
"volume": 1268.8976034666039,
"volume_molar": 31.839499908760637,
"formula_full": "Cs4 Tl4 I16",
"formula_reduced": "CsTlI4",
"formula_anonymous": "ABC4",
"energy": -61.29351707000001,
"energy_per_atom": -2.5538965445833335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.22951707,
"band_gap": 1.238,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.62e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:32.253000Z",
"spacegroup": 14
},
{
"id": "mp-26838",
"created_at": "2022-09-04T14:48:07.736007Z",
"structure_string": "Mo4 P8 O28\n1.0\n8.254853 0.000000 0.000000\n0.000000 6.996723 0.000000\n0.000000 3.152893 9.249974\nMo P O\n4 8 28\ndirect\n0.726411 0.720579 0.490630 Mo\n0.773589 0.720579 0.990630 Mo\n0.273589 0.279421 0.509370 Mo\n0.226411 0.279421 0.009370 Mo\n0.590550 0.456764 0.294075 P\n0.963614 0.935510 0.204487 P\n0.909450 0.456764 0.794075 P\n0.036386 0.064490 0.795513 P\n0.536386 0.935510 0.704487 P\n0.409450 0.543236 0.705925 P\n0.463614 0.064490 0.295513 P\n0.090550 0.543236 0.205925 P\n0.927445 0.533361 0.131873 O\n0.447281 0.139301 0.655115 O\n0.093472 0.411356 0.364944 O\n0.105218 0.773714 0.206717 O\n0.101200 0.102811 0.641596 O\n0.593472 0.588644 0.135056 O\n0.672346 0.925483 0.601127 O\n0.601200 0.897189 0.858404 O\n0.898800 0.897189 0.358404 O\n0.769223 0.500534 0.881469 O\n0.230777 0.499466 0.118531 O\n0.172346 0.074517 0.898873 O\n0.394782 0.773714 0.706717 O\n0.052719 0.139301 0.155115 O\n0.406528 0.411356 0.864944 O\n0.398800 0.102811 0.141596 O\n0.730777 0.500534 0.381469 O\n0.327654 0.074517 0.398873 O\n0.827654 0.925483 0.101127 O\n0.572555 0.533361 0.631873 O\n0.072555 0.466639 0.868127 O\n0.552719 0.860699 0.344885 O\n0.947281 0.860699 0.844885 O\n0.894782 0.226286 0.793283 O\n0.605218 0.226286 0.293283 O\n0.269223 0.499466 0.618531 O\n0.427445 0.466639 0.368127 O\n0.906528 0.588644 0.635056 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P",
"density": 3.355371433867852,
"density_atomic": 0.0748713139601696,
"volume": 534.2500069022348,
"volume_molar": 8.043321856490573,
"formula_full": "Mo4 P8 O28",
"formula_reduced": "MoP2O7",
"formula_anonymous": "AB2C7",
"energy": -324.01068440000006,
"energy_per_atom": -8.10026711,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.9666844,
"band_gap": 1.4138,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9996187,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.876000Z",
"spacegroup": 14
},
{
"id": "mp-644879",
"created_at": "2022-09-04T14:48:07.753006Z",
"structure_string": "Mg8 Si8 O24\n1.0\n4.990599 0.000000 0.000000\n0.000000 9.063945 0.000000\n0.000000 0.000000 9.345140\nMg Si O\n8 8 24\ndirect\n0.250000 0.272500 0.000000 Mg\n0.250000 0.902636 0.000000 Mg\n0.250000 0.772500 0.500000 Mg\n0.750000 0.597364 0.500000 Mg\n0.750000 0.727500 0.000000 Mg\n0.750000 0.097364 0.000000 Mg\n0.750000 0.227500 0.500000 Mg\n0.250000 0.402636 0.500000 Mg\n0.329397 0.591515 0.206106 Si\n0.329397 0.091515 0.293894 Si\n0.170603 0.591515 0.793894 Si\n0.829397 0.408485 0.206106 Si\n0.170603 0.091515 0.706106 Si\n0.829397 0.908485 0.293894 Si\n0.670603 0.908485 0.706106 Si\n0.670603 0.408485 0.793894 Si\n0.483292 0.552936 0.849585 O\n0.111965 0.092675 0.878683 O\n0.074760 0.235862 0.620663 O\n0.388035 0.092675 0.121317 O\n0.483292 0.052936 0.650415 O\n0.611965 0.407325 0.621317 O\n0.574760 0.764138 0.620663 O\n0.074760 0.735862 0.879337 O\n0.425240 0.235862 0.379337 O\n0.574760 0.264138 0.879337 O\n0.925240 0.264138 0.120663 O\n0.388035 0.592675 0.378683 O\n0.111965 0.592675 0.621317 O\n0.016708 0.552936 0.150415 O\n0.016708 0.052936 0.349585 O\n0.516708 0.947064 0.349585 O\n0.983292 0.947064 0.650415 O\n0.611965 0.907325 0.878683 O\n0.888035 0.907325 0.121317 O\n0.888035 0.407325 0.378683 O\n0.983292 0.447064 0.849585 O\n0.516708 0.447064 0.150415 O\n0.425240 0.735862 0.120663 O\n0.925240 0.764138 0.379337 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.1547733684719965,
"density_atomic": 0.09462464050935603,
"volume": 422.7228741338784,
"volume_molar": 6.364241626264947,
"formula_full": "Mg8 Si8 O24",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -302.4057993,
"energy_per_atom": -7.560144982500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.9177993,
"band_gap": 4.5951,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009703,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.043000Z",
"spacegroup": 60
},
{
"id": "mp-1223280",
"created_at": "2022-09-04T14:48:07.756317Z",
"structure_string": "La1 Eu3 Ni4 O12\n1.0\n5.437967 -0.013266 0.000000\n-0.013477 5.464173 0.000000\n0.000000 0.000000 7.645830\nLa Eu Ni O\n1 3 4 12\ndirect\n0.507973 0.539661 0.250000 La\n0.991159 0.044635 0.250000 Eu\n0.491235 0.454320 0.750000 Eu\n0.008745 0.954872 0.750000 Eu\n0.000085 0.500451 0.998327 Ni\n0.500130 0.999654 0.501314 Ni\n0.000085 0.500451 0.501673 Ni\n0.500130 0.999654 0.998686 Ni\n0.417008 0.991238 0.250000 O\n0.070908 0.482874 0.250000 O\n0.582119 0.016630 0.750000 O\n0.917518 0.516942 0.750000 O\n0.791549 0.793844 0.041817 O\n0.713502 0.286141 0.461611 O\n0.210911 0.209207 0.543008 O\n0.290492 0.710117 0.954907 O\n0.210911 0.209207 0.956992 O\n0.290492 0.710117 0.545093 O\n0.791549 0.793844 0.458183 O\n0.713502 0.286141 0.038389 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"La",
"Eu",
"Ni",
"O"
],
"chemical_system": "Eu-La-Ni-O",
"density": 7.466749627531558,
"density_atomic": 0.08803329603309451,
"volume": 227.18676797562327,
"volume_molar": 6.840753477793318,
"formula_full": "La1 Eu3 Ni4 O12",
"formula_reduced": "LaEu3(NiO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -149.69229603000002,
"energy_per_atom": -7.484614801500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.28429603,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4775293,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:33.995000Z",
"spacegroup": 6
},
{
"id": "mp-778476",
"created_at": "2022-09-04T14:48:07.760103Z",
"structure_string": "Li6 Mn5 Fe1 B6 O18\n1.0\n3.183740 0.000000 0.000000\n0.000000 8.271553 0.000000\n0.000000 0.024794 14.330252\nLi Mn Fe B O\n6 5 1 6 18\ndirect\n0.500000 0.707370 0.990367 Li\n0.500000 0.659393 0.358208 Li\n0.500000 0.633545 0.651025 Li\n0.500000 0.207072 0.491772 Li\n0.500000 0.158532 0.857313 Li\n0.500000 0.132864 0.150432 Li\n0.000000 0.865016 0.506274 Mn\n0.000000 0.808005 0.179970 Mn\n0.000000 0.365924 0.005582 Mn\n0.000000 0.326403 0.314695 Mn\n0.000000 0.308410 0.679793 Mn\n0.000000 0.824734 0.816728 Fe\n0.500000 0.998293 0.667763 B\n0.000000 0.000437 0.999003 B\n0.500000 0.999980 0.333370 B\n0.500000 0.500070 0.166475 B\n0.000000 0.500039 0.500109 B\n0.500000 0.502173 0.833256 B\n0.500000 0.989454 0.430019 O\n0.500000 0.981845 0.764304 O\n0.500000 0.861364 0.611131 O\n0.500000 0.860127 0.279710 O\n0.000000 0.846597 0.958400 O\n0.500000 0.652580 0.124908 O\n0.500000 0.653621 0.790875 O\n0.000000 0.635779 0.442195 O\n0.000000 0.518817 0.596786 O\n0.500000 0.490078 0.929975 O\n0.500000 0.486201 0.263324 O\n0.500000 0.361831 0.111171 O\n0.500000 0.362592 0.779446 O\n0.000000 0.345422 0.461192 O\n0.500000 0.151416 0.626587 O\n0.500000 0.150369 0.290039 O\n0.000000 0.136738 0.942044 O\n0.000000 0.016908 0.095763 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.190292072632542,
"density_atomic": 0.09539465077325036,
"volume": 377.37965083147793,
"volume_molar": 6.312870492407808,
"formula_full": "Li6 Mn5 Fe1 B6 O18",
"formula_reduced": "Li6Mn5Fe(BO3)6",
"formula_anonymous": "AB5C6D6E18",
"energy": -284.41528035,
"energy_per_atom": -7.900424454166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.45328035,
"band_gap": 2.6044,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.0533031,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.639000Z",
"spacegroup": 6
},
{
"id": "mp-684446",
"created_at": "2022-09-04T14:48:07.766995Z",
"structure_string": "Li4 Sn4 P8 O28\n1.0\n5.185201 0.000000 0.000000\n0.000000 8.928936 0.000000\n0.000000 6.344133 12.971825\nLi Sn P O\n4 4 8 28\ndirect\n0.467863 0.504898 0.579879 Li\n0.996330 0.922533 0.701865 Li\n0.532137 0.504898 0.079879 Li\n0.003670 0.922533 0.201865 Li\n0.002776 0.771545 0.469518 Sn\n0.997224 0.771545 0.969518 Sn\n0.489243 0.225436 0.018388 Sn\n0.510757 0.225436 0.518388 Sn\n0.510612 0.803959 0.125064 P\n0.489388 0.803959 0.625064 P\n0.978437 0.311000 0.648823 P\n0.512467 0.688637 0.348173 P\n0.010470 0.190953 0.379232 P\n0.021563 0.311000 0.148823 P\n0.989530 0.190953 0.879232 P\n0.487533 0.688637 0.848173 P\n0.200450 0.835862 0.608869 O\n0.099492 0.476873 0.577019 O\n0.603995 0.716389 0.563365 O\n0.482658 0.514825 0.437765 O\n0.643079 0.963474 0.610070 O\n0.299124 0.174980 0.408758 O\n0.356921 0.963474 0.110070 O\n0.997312 0.316515 0.259158 O\n0.002688 0.316515 0.759158 O\n0.210770 0.757566 0.839009 O\n0.109727 0.027150 0.891595 O\n0.799550 0.835862 0.108869 O\n0.396005 0.716389 0.063365 O\n0.690369 0.813955 0.849016 O\n0.145001 0.277569 0.932373 O\n0.880099 0.160501 0.148318 O\n0.682247 0.302898 0.631812 O\n0.900508 0.476873 0.077019 O\n0.890273 0.027150 0.391595 O\n0.460005 0.667863 0.243615 O\n0.517342 0.514825 0.937765 O\n0.789230 0.757566 0.339009 O\n0.539995 0.667863 0.743615 O\n0.309631 0.813955 0.349016 O\n0.119901 0.160501 0.648318 O\n0.854999 0.277569 0.432373 O\n0.700876 0.174980 0.908758 O\n0.317753 0.302898 0.131812 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.313418423072047,
"density_atomic": 0.07326326837271457,
"volume": 600.5738070018579,
"volume_molar": 8.219863642123322,
"formula_full": "Li4 Sn4 P8 O28",
"formula_reduced": "LiSnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -313.42524743,
"energy_per_atom": -7.123301077954546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -294.18924743,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0320209,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.700000Z",
"spacegroup": 7
},
{
"id": "mp-13141",
"created_at": "2022-09-04T14:48:07.767680Z",
"structure_string": "Hg1 Te1\n1.0\n3.810819 0.000000 0.000000\n0.000000 3.810819 0.000000\n0.000000 0.000000 3.810819\nHg Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Te\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Hg",
"Te"
],
"chemical_system": "Hg-Te",
"density": 9.847352305025527,
"density_atomic": 0.036138908385184035,
"volume": 55.34201472504758,
"volume_molar": 16.66387013081146,
"formula_full": "Hg1 Te1",
"formula_reduced": "HgTe",
"formula_anonymous": "AB",
"energy": -3.3619103000000004,
"energy_per_atom": -1.6809551500000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.9399103,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002275,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.313000Z",
"spacegroup": 221
},
{
"id": "mp-1080001",
"created_at": "2022-09-04T14:48:10.950857Z",
"structure_string": "Zr2 Ga6\n1.0\n-1.996603 1.996603 8.830213\n1.996603 -1.996603 8.830213\n1.996603 1.996603 -8.830213\nZr Ga\n2 6\ndirect\n0.881602 0.881602 0.000000 Zr\n0.118398 0.118398 0.000000 Zr\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ga\n0.624781 0.624781 0.000000 Ga\n0.375219 0.375219 0.000000 Ga\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Zr",
"Ga"
],
"chemical_system": "Ga-Zr",
"density": 7.085235528005324,
"density_atomic": 0.05681661780686798,
"volume": 140.80387585184562,
"volume_molar": 10.59925949916724,
"formula_full": "Zr2 Ga6",
"formula_reduced": "ZrGa3",
"formula_anonymous": "AB3",
"energy": -39.17602841,
"energy_per_atom": -4.89700355125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.17602841,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001629,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:33.925000Z",
"spacegroup": 139
},
{
"id": "mp-755976",
"created_at": "2022-09-04T14:48:07.777659Z",
"structure_string": "Li2 Mn1 V4 Fe1 O12\n1.0\n4.641594 5.230288 0.000000\n-4.641594 5.230288 0.000000\n0.000000 2.078321 5.444791\nLi Mn V Fe O\n2 1 4 1 12\ndirect\n0.756631 0.243369 0.000000 Li\n0.245411 0.754589 0.500000 Li\n0.088017 0.911983 0.000000 Mn\n0.809632 0.605395 0.518859 V\n0.609637 0.794699 0.022428 V\n0.394605 0.190368 0.481141 V\n0.205301 0.390363 0.977572 V\n0.914882 0.085118 0.500000 Fe\n0.981315 0.799946 0.401645 O\n0.891113 0.358563 0.591773 O\n0.787174 0.975954 0.907542 O\n0.634696 0.649158 0.310717 O\n0.641437 0.108887 0.408227 O\n0.638471 0.644220 0.815281 O\n0.350842 0.365304 0.689283 O\n0.373070 0.902114 0.075063 O\n0.355780 0.361529 0.184719 O\n0.200054 0.018685 0.598355 O\n0.097886 0.626930 0.924937 O\n0.024046 0.212826 0.092458 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O-V",
"density": 3.2689051655885093,
"density_atomic": 0.07565297875645226,
"volume": 264.3650035828133,
"volume_molar": 7.96021631796803,
"formula_full": "Li2 Mn1 V4 Fe1 O12",
"formula_reduced": "Li2MnV4FeO12",
"formula_anonymous": "ABC2D4E12",
"energy": -162.94157640999998,
"energy_per_atom": -8.147078820499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.97357641,
"band_gap": 1.0531,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0001038,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.982000Z",
"spacegroup": 5
}
]
}