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=formula_anonymous&page=12186",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=12184",
"results": [
{
"id": "mp-773196",
"created_at": "2022-09-04T14:41:45.333323Z",
"structure_string": "Li2 Co2 C2 S2 O14\n1.0\n6.465343 0.000000 0.000000\n0.000000 5.132565 0.000000\n0.000000 0.544927 8.805147\nLi Co C S O\n2 2 2 2 14\ndirect\n0.488072 0.779231 0.799870 Li\n0.988072 0.220769 0.200130 Li\n0.233641 0.216290 0.655030 Co\n0.733641 0.783710 0.344970 Co\n0.259103 0.272169 0.929722 C\n0.759103 0.727831 0.070278 C\n0.748018 0.270570 0.574707 S\n0.248018 0.729430 0.425293 S\n0.721825 0.696059 0.933950 O\n0.267032 0.044517 0.870760 O\n0.284746 0.464745 0.825404 O\n0.933191 0.210880 0.671055 O\n0.567737 0.169510 0.663360 O\n0.265157 0.850746 0.573488 O\n0.733627 0.560150 0.544561 O\n0.233627 0.439850 0.455439 O\n0.765157 0.149254 0.426512 O\n0.067737 0.830490 0.336640 O\n0.433191 0.789120 0.328945 O\n0.784746 0.535255 0.174596 O\n0.767032 0.955483 0.129240 O\n0.221825 0.303941 0.066050 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Co",
"C",
"S",
"O"
],
"chemical_system": "C-Co-Li-O-S",
"density": 2.5226858996958477,
"density_atomic": 0.07529394316539559,
"volume": 292.18817709776954,
"volume_molar": 7.998174231320801,
"formula_full": "Li2 Co2 C2 S2 O14",
"formula_reduced": "LiCoCSO7",
"formula_anonymous": "ABCDE7",
"energy": -153.17238577,
"energy_per_atom": -6.962381171363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.27838577,
"band_gap": 0.4382,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000201,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.215000Z",
"spacegroup": 4
},
{
"id": "mp-1202896",
"created_at": "2022-09-04T14:48:09.118549Z",
"structure_string": "Fe4 Mo4 H4 Se4 O28\n1.0\n2.785082 10.081185 0.000000\n-2.785082 10.081185 0.000000\n0.000000 9.192193 10.253300\nFe Mo H Se O\n4 4 4 4 28\ndirect\n0.615797 0.917178 0.377671 Fe\n0.082822 0.384203 0.122329 Fe\n0.384203 0.082822 0.622329 Fe\n0.917178 0.615797 0.877671 Fe\n0.041551 0.750112 0.409464 Mo\n0.249888 0.958449 0.090536 Mo\n0.958449 0.249888 0.590536 Mo\n0.750112 0.041551 0.909464 Mo\n0.764926 0.296327 0.268273 H\n0.703673 0.235074 0.231727 H\n0.235074 0.703673 0.731727 H\n0.296327 0.764926 0.768273 H\n0.228106 0.523025 0.176151 Se\n0.476975 0.771894 0.323849 Se\n0.771894 0.476975 0.823849 Se\n0.523025 0.228106 0.676151 Se\n0.838249 0.161751 0.250000 O\n0.161752 0.838249 0.750000 O\n0.004107 0.865677 0.485202 O\n0.134323 0.995893 0.014798 O\n0.995893 0.134323 0.514798 O\n0.865677 0.004107 0.985202 O\n0.301532 0.698468 0.250000 O\n0.698468 0.301532 0.750000 O\n0.233269 0.426503 0.496993 O\n0.573497 0.766731 0.003007 O\n0.766731 0.573497 0.503007 O\n0.426503 0.233269 0.996993 O\n0.702927 0.920961 0.474872 O\n0.079039 0.297073 0.025128 O\n0.297073 0.079039 0.525128 O\n0.920961 0.702927 0.974872 O\n0.984401 0.728280 0.284161 O\n0.271720 0.015599 0.215839 O\n0.015599 0.271720 0.715839 O\n0.728280 0.984401 0.784161 O\n0.477724 0.254442 0.253862 O\n0.745558 0.522276 0.246138 O\n0.522276 0.745558 0.746138 O\n0.254442 0.477724 0.753862 O\n0.103100 0.448203 0.214923 O\n0.551797 0.896900 0.285077 O\n0.896900 0.551797 0.785077 O\n0.448203 0.103100 0.714923 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Fe",
"Mo",
"H",
"Se",
"O"
],
"chemical_system": "Fe-H-Mo-O-Se",
"density": 3.9655823463144704,
"density_atomic": 0.076420424413607,
"volume": 575.7623088019072,
"volume_molar": 7.880276517971983,
"formula_full": "Fe4 Mo4 H4 Se4 O28",
"formula_reduced": "FeMoHSeO7",
"formula_anonymous": "ABCDE7",
"energy": -313.72292095,
"energy_per_atom": -7.1300663852272725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.65492095,
"band_gap": 1.6635999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0005067,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.164000Z",
"spacegroup": 15
},
{
"id": "mp-756953",
"created_at": "2022-09-04T14:45:15.386280Z",
"structure_string": "K2 Sb2 P2 C2 O14\n1.0\n6.654382 0.000000 0.000000\n0.000000 5.795271 0.000000\n0.000000 0.235799 10.137556\nK Sb P C O\n2 2 2 2 14\ndirect\n0.435098 0.235962 0.789244 K\n0.935098 0.764038 0.210756 K\n0.774367 0.784549 0.639132 Sb\n0.274367 0.215451 0.360868 Sb\n0.269013 0.725328 0.558378 P\n0.769013 0.274672 0.441622 P\n0.734171 0.717533 0.888358 C\n0.234171 0.282467 0.111642 C\n0.208457 0.308187 0.992138 O\n0.751518 0.925227 0.825543 O\n0.746513 0.544340 0.802090 O\n0.091289 0.798406 0.649925 O\n0.454030 0.804643 0.640617 O\n0.759826 0.147696 0.578126 O\n0.273567 0.461877 0.539951 O\n0.773567 0.538123 0.460049 O\n0.259826 0.852304 0.421874 O\n0.954030 0.195357 0.359383 O\n0.591289 0.201594 0.350075 O\n0.246513 0.455660 0.197910 O\n0.251518 0.074773 0.174457 O\n0.708457 0.691813 0.007862 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Sb",
"P",
"C",
"O"
],
"chemical_system": "C-K-O-P-Sb",
"density": 2.6830545522069635,
"density_atomic": 0.056274019523639286,
"volume": 390.9441725725378,
"volume_molar": 10.70145834787979,
"formula_full": "K2 Sb2 P2 C2 O14",
"formula_reduced": "KSbPCO7",
"formula_anonymous": "ABCDE7",
"energy": -155.99234676,
"energy_per_atom": -7.0905612163636365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.37434676,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.009651,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.202000Z",
"spacegroup": 4
},
{
"id": "mp-1211927",
"created_at": "2022-09-04T14:45:19.736858Z",
"structure_string": "K4 U4 H4 Se4 O28\n1.0\n8.172156 0.000000 0.000000\n0.000000 8.474589 0.000000\n0.000000 4.080434 11.455085\nK U H Se O\n4 4 4 4 28\ndirect\n0.963643 0.943861 0.778173 K\n0.036357 0.056139 0.221827 K\n0.463643 0.056139 0.721827 K\n0.536357 0.943861 0.278173 K\n0.076095 0.454103 0.770631 U\n0.923905 0.545897 0.229369 U\n0.576095 0.545897 0.729369 U\n0.423905 0.454103 0.270631 U\n0.770881 0.706822 0.526501 H\n0.229119 0.293178 0.473499 H\n0.270881 0.293178 0.973499 H\n0.729119 0.706822 0.026501 H\n0.254894 0.824142 0.537973 Se\n0.745106 0.175858 0.462027 Se\n0.754894 0.175858 0.962027 Se\n0.245106 0.824142 0.037973 Se\n0.338079 0.506741 0.794746 O\n0.661921 0.493259 0.205254 O\n0.838079 0.493259 0.705254 O\n0.161921 0.506741 0.294746 O\n0.451554 0.757903 0.572393 O\n0.548446 0.242097 0.427607 O\n0.951554 0.242097 0.927607 O\n0.048446 0.757903 0.072393 O\n0.209250 0.962548 0.602310 O\n0.790750 0.037452 0.397690 O\n0.709250 0.037452 0.897690 O\n0.290750 0.962548 0.102310 O\n0.033812 0.608124 0.842720 O\n0.966188 0.391876 0.157280 O\n0.533812 0.391876 0.657280 O\n0.466188 0.608124 0.342720 O\n0.130489 0.654426 0.593022 O\n0.869511 0.345574 0.406978 O\n0.630489 0.345574 0.906978 O\n0.369511 0.654426 0.093022 O\n0.261460 0.895079 0.895140 O\n0.738540 0.104921 0.104860 O\n0.761460 0.104921 0.604860 O\n0.238540 0.895079 0.395140 O\n0.141973 0.282914 0.719274 O\n0.858027 0.717086 0.280726 O\n0.641973 0.717086 0.780726 O\n0.358027 0.282914 0.219274 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"K",
"U",
"H",
"Se",
"O"
],
"chemical_system": "H-K-O-Se-U",
"density": 3.927466900526703,
"density_atomic": 0.05546245214222293,
"volume": 793.3295103355754,
"volume_molar": 10.85804995523343,
"formula_full": "K4 U4 H4 Se4 O28",
"formula_reduced": "KUHSeO7",
"formula_anonymous": "ABCDE7",
"energy": -295.3916454,
"energy_per_atom": -6.713446486363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.1556454,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0224499,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.851000Z",
"spacegroup": 14
},
{
"id": "mp-772605",
"created_at": "2022-09-04T14:45:22.499776Z",
"structure_string": "Na2 Sn2 As2 C2 O14\n1.0\n6.837000 0.000000 0.000000\n0.000000 5.437867 0.000000\n0.000000 0.479896 9.518588\nNa Sn As C O\n2 2 2 2 14\ndirect\n0.501415 0.775293 0.811726 Na\n0.001415 0.224707 0.188274 Na\n0.240209 0.212230 0.659795 Sn\n0.740209 0.787770 0.340205 Sn\n0.746581 0.276335 0.567440 As\n0.246581 0.723665 0.432560 As\n0.259644 0.279383 0.922172 C\n0.759644 0.720617 0.077828 C\n0.751749 0.684534 0.951572 O\n0.255932 0.056556 0.867139 O\n0.269174 0.461933 0.820258 O\n0.939433 0.201429 0.674723 O\n0.549421 0.177626 0.664865 O\n0.257922 0.853716 0.593491 O\n0.730672 0.593308 0.532275 O\n0.230672 0.406692 0.467725 O\n0.757922 0.146284 0.406509 O\n0.049421 0.822374 0.335135 O\n0.439433 0.798571 0.325277 O\n0.769174 0.538067 0.179742 O\n0.755932 0.943444 0.132861 O\n0.251749 0.315466 0.048428 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Sn",
"As",
"C",
"O"
],
"chemical_system": "As-C-Na-O-Sn",
"density": 3.1966315420782796,
"density_atomic": 0.062166438896365306,
"volume": 353.8886960643692,
"volume_molar": 9.687125186693132,
"formula_full": "Na2 Sn2 As2 C2 O14",
"formula_reduced": "NaSnAsCO7",
"formula_anonymous": "ABCDE7",
"energy": -149.30303139,
"energy_per_atom": -6.786501426818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.68503139,
"band_gap": 1.7495,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.46e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.856000Z",
"spacegroup": 4
},
{
"id": "mp-772118",
"created_at": "2022-09-04T14:44:56.179391Z",
"structure_string": "Na2 Cu2 C2 S2 O14\n1.0\n7.196878 0.000000 0.000000\n0.000000 5.031794 0.000000\n0.000000 0.309800 8.830569\nNa Cu C S O\n2 2 2 2 14\ndirect\n0.524277 0.763409 0.759808 Na\n0.024277 0.236591 0.240192 Na\n0.235860 0.222098 0.651441 Cu\n0.735860 0.777902 0.348559 Cu\n0.252971 0.276309 0.916349 C\n0.752971 0.723691 0.083651 C\n0.748082 0.273292 0.576693 S\n0.248082 0.726708 0.423307 S\n0.750760 0.698867 0.945126 O\n0.249171 0.049172 0.846579 O\n0.257451 0.473665 0.812964 O\n0.915036 0.224491 0.666237 O\n0.578665 0.196849 0.660395 O\n0.258097 0.860890 0.574248 O\n0.731779 0.571936 0.535781 O\n0.231779 0.428064 0.464219 O\n0.758097 0.139110 0.425752 O\n0.078665 0.803151 0.339605 O\n0.415036 0.775509 0.333763 O\n0.757451 0.526335 0.187036 O\n0.749171 0.950828 0.153421 O\n0.250760 0.301133 0.054874 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Cu",
"C",
"S",
"O"
],
"chemical_system": "C-Cu-Na-O-S",
"density": 2.519574595229702,
"density_atomic": 0.0687966037038959,
"volume": 319.78322788562537,
"volume_molar": 8.75354368642906,
"formula_full": "Na2 Cu2 C2 S2 O14",
"formula_reduced": "NaCuCSO7",
"formula_anonymous": "ABCDE7",
"energy": -143.80561523,
"energy_per_atom": -6.536618874090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.18761523,
"band_gap": 0.4258,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.791000Z",
"spacegroup": 4
},
{
"id": "mp-768630",
"created_at": "2022-09-04T14:39:08.241789Z",
"structure_string": "Li4 Fe4 P4 C4 O28\n1.0\n8.263651 0.000000 0.000000\n-1.772176 8.093380 0.000000\n-0.475658 -0.631735 8.395708\nLi Fe P C O\n4 4 4 4 28\ndirect\n0.237532 0.987607 0.107337 Li\n0.605481 0.155907 0.282567 Li\n0.261149 0.511738 0.892976 Li\n0.768779 0.010186 0.886965 Li\n0.474333 0.718953 0.334306 Fe\n0.979482 0.225507 0.337534 Fe\n0.024853 0.772276 0.660784 Fe\n0.523454 0.276583 0.667036 Fe\n0.754873 0.504313 0.423456 P\n0.263110 0.008435 0.421576 P\n0.737186 0.989018 0.576071 P\n0.238512 0.492285 0.579031 P\n0.528426 0.777089 0.046465 C\n0.019889 0.277844 0.047303 C\n0.977956 0.730664 0.954984 C\n0.480459 0.216997 0.953978 C\n0.408683 0.655103 0.074007 O\n0.902422 0.153621 0.076768 O\n0.948521 0.699132 0.096932 O\n0.607765 0.862358 0.174667 O\n0.456001 0.170486 0.092062 O\n0.101871 0.361924 0.174147 O\n0.625540 0.567238 0.319643 O\n0.798371 0.360057 0.319354 O\n0.321206 0.882908 0.304709 O\n0.135442 0.073682 0.313644 O\n0.908388 0.643993 0.474326 O\n0.801001 0.066021 0.421735 O\n0.308847 0.565294 0.427915 O\n0.419466 0.152086 0.468973 O\n0.587309 0.845387 0.522204 O\n0.682948 0.438042 0.579187 O\n0.190601 0.936419 0.570717 O\n0.090173 0.346365 0.524455 O\n0.869516 0.928224 0.679363 O\n0.180443 0.619162 0.692898 O\n0.680732 0.116369 0.690973 O\n0.365453 0.428725 0.687643 O\n0.889868 0.642313 0.836606 O\n0.570452 0.819492 0.911707 O\n0.387688 0.141845 0.828571 O\n0.061055 0.317335 0.911649 O\n0.594824 0.337922 0.915248 O\n0.096701 0.851849 0.921711 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.5759679814128065,
"density_atomic": 0.07835982398848394,
"volume": 561.5122362508931,
"volume_molar": 7.685240284466485,
"formula_full": "Li4 Fe4 P4 C4 O28",
"formula_reduced": "LiFePCO7",
"formula_anonymous": "ABCDE7",
"energy": -329.50642516,
"energy_per_atom": -7.48878239,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.24642516,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9998238,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.527000Z",
"spacegroup": 1
},
{
"id": "mp-777065",
"created_at": "2022-09-04T14:45:18.274261Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n8.142494 0.000000 0.000000\n-1.429375 8.032264 0.000000\n-2.917559 -3.854381 9.157723\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.776278 0.734010 0.757277 Na\n0.480722 0.029356 0.756933 Na\n0.724908 0.753463 0.236444 Na\n0.223136 0.255658 0.237318 Na\n0.816583 0.066772 0.655873 Mn\n0.307724 0.558009 0.659396 Mn\n0.695108 0.431625 0.343138 Mn\n0.194549 0.932224 0.342880 Mn\n0.048306 0.795077 0.565326 P\n0.545910 0.297318 0.565583 P\n0.455749 0.699827 0.436043 P\n0.957068 0.201258 0.433254 P\n0.966439 0.224490 0.916911 C\n0.468098 0.725573 0.919847 C\n0.527839 0.281574 0.083352 C\n0.034244 0.775248 0.082537 C\n0.947439 0.697368 0.950925 O\n0.438862 0.205670 0.951858 O\n0.325903 0.585429 0.859921 O\n0.822045 0.080964 0.853505 O\n0.009538 0.268156 0.816143 O\n0.509740 0.767364 0.815023 O\n0.165238 0.722931 0.666849 O\n0.965135 0.907990 0.667402 O\n0.652758 0.210833 0.661094 O\n0.476638 0.419938 0.673188 O\n0.600039 0.846838 0.578012 O\n0.670734 0.420357 0.522391 O\n0.171697 0.919442 0.522192 O\n0.101651 0.348681 0.570426 O\n0.901810 0.649354 0.426295 O\n0.335395 0.571613 0.477924 O\n0.837070 0.073557 0.476732 O\n0.395546 0.155696 0.426928 O\n0.346408 0.780136 0.337547 O\n0.539812 0.588764 0.334185 O\n0.840517 0.274265 0.331962 O\n0.034308 0.083039 0.328708 O\n0.488133 0.236666 0.185922 O\n0.993349 0.731354 0.185268 O\n0.674891 0.418482 0.143723 O\n0.178885 0.915126 0.143667 O\n0.047667 0.302830 0.049276 O\n0.554040 0.807776 0.050826 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.5829185584273655,
"density_atomic": 0.07346318480109588,
"volume": 598.9394568059025,
"volume_molar": 8.19749480818883,
"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -334.69360563000004,
"energy_per_atom": -7.6066728552272735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.78560563,
"band_gap": 0.9334,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0022865,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.651000Z",
"spacegroup": 1
},
{
"id": "mp-772778",
"created_at": "2022-09-04T14:45:16.307370Z",
"structure_string": "K2 Hf2 P2 C2 O14\n1.0\n6.647344 0.000000 0.000000\n0.000000 5.783183 0.000000\n0.000000 0.160988 9.974894\nK Hf P C O\n2 2 2 2 14\ndirect\n0.550488 0.747503 0.782133 K\n0.050488 0.252497 0.217867 K\n0.225014 0.222427 0.653420 Hf\n0.725014 0.777573 0.346580 Hf\n0.730810 0.270528 0.551236 P\n0.230810 0.729472 0.448764 P\n0.268216 0.278654 0.905024 C\n0.768216 0.721346 0.094976 C\n0.794825 0.693735 0.974057 O\n0.257241 0.072429 0.844321 O\n0.247860 0.451045 0.813483 O\n0.917486 0.230423 0.640915 O\n0.542188 0.229056 0.637921 O\n0.237056 0.900838 0.566597 O\n0.730966 0.520965 0.493694 O\n0.230966 0.479035 0.506306 O\n0.737056 0.099162 0.433403 O\n0.042188 0.770944 0.362079 O\n0.417486 0.769577 0.359085 O\n0.747860 0.548955 0.186517 O\n0.757241 0.927571 0.155679 O\n0.294825 0.306265 0.025943 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Hf",
"P",
"C",
"O"
],
"chemical_system": "C-Hf-K-O-P",
"density": 3.226724749629767,
"density_atomic": 0.057371909192481904,
"volume": 383.46292305159875,
"volume_molar": 10.496671358444438,
"formula_full": "K2 Hf2 P2 C2 O14",
"formula_reduced": "KHfPCO7",
"formula_anonymous": "ABCDE7",
"energy": -182.75566684,
"energy_per_atom": -8.307075765454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.13766684,
"band_gap": 5.1465,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002481,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.754000Z",
"spacegroup": 4
},
{
"id": "mp-770759",
"created_at": "2022-09-04T14:45:14.778561Z",
"structure_string": "Li2 Bi2 C2 S2 O14\n1.0\n6.972124 0.000000 0.000000\n0.000000 5.445032 0.000000\n0.000000 0.136908 9.208601\nLi Bi C S O\n2 2 2 2 14\ndirect\n0.500330 0.268664 0.825198 Li\n0.000330 0.731336 0.174802 Li\n0.753189 0.777048 0.646995 Bi\n0.253189 0.222952 0.353005 Bi\n0.734620 0.720500 0.935344 C\n0.234620 0.279500 0.064656 C\n0.259716 0.724938 0.592958 S\n0.759716 0.275062 0.407042 S\n0.274455 0.307095 0.934413 O\n0.737106 0.939950 0.866578 O\n0.694075 0.534644 0.846684 O\n0.088148 0.795516 0.679266 O\n0.422604 0.878646 0.647604 O\n0.729492 0.215098 0.566450 O\n0.304115 0.461171 0.607437 O\n0.804115 0.538829 0.392563 O\n0.229492 0.784902 0.433550 O\n0.922604 0.121354 0.352396 O\n0.588148 0.204484 0.320734 O\n0.194075 0.465356 0.153316 O\n0.237106 0.060050 0.133422 O\n0.774455 0.692905 0.065587 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Bi",
"C",
"S",
"O"
],
"chemical_system": "Bi-C-Li-O-S",
"density": 3.5339023867307424,
"density_atomic": 0.06293083382392964,
"volume": 349.5901557820204,
"volume_molar": 9.569459665589342,
"formula_full": "Li2 Bi2 C2 S2 O14",
"formula_reduced": "LiBiCSO7",
"formula_anonymous": "ABCDE7",
"energy": -149.54005028999998,
"energy_per_atom": -6.797275013181817,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.92205029,
"band_gap": 3.3523,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.521000Z",
"spacegroup": 4
},
{
"id": "mp-770902",
"created_at": "2022-09-04T14:45:12.840071Z",
"structure_string": "Li2 Fe2 As2 C2 O14\n1.0\n8.827284 0.000000 0.168562\n0.000000 6.644033 0.000000\n0.313806 0.000000 5.255639\nLi Fe As C O\n2 2 2 2 14\ndirect\n0.217265 0.512400 0.211577 Li\n0.782735 0.012400 0.788423 Li\n0.346214 0.754557 0.797920 Fe\n0.653786 0.254557 0.202080 Fe\n0.422277 0.245912 0.726601 As\n0.577723 0.745912 0.273399 As\n0.064046 0.748547 0.726765 C\n0.935954 0.248547 0.273235 C\n0.073452 0.284781 0.303400 O\n0.116394 0.744858 0.951370 O\n0.165379 0.719814 0.538971 O\n0.309932 0.042258 0.794130 O\n0.318767 0.450441 0.831918 O\n0.403213 0.730702 0.148139 O\n0.462907 0.263579 0.399186 O\n0.537093 0.763579 0.600814 O\n0.596787 0.230702 0.851861 O\n0.681233 0.950441 0.168082 O\n0.690068 0.542258 0.205870 O\n0.834621 0.219814 0.461029 O\n0.883606 0.244858 0.048630 O\n0.926548 0.784781 0.696600 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Fe",
"As",
"C",
"O"
],
"chemical_system": "As-C-Fe-Li-O",
"density": 2.823041469841862,
"density_atomic": 0.07145518112871295,
"volume": 307.88530170221213,
"volume_molar": 8.42785738538995,
"formula_full": "Li2 Fe2 As2 C2 O14",
"formula_reduced": "LiFeAsCO7",
"formula_anonymous": "ABCDE7",
"energy": -155.5777065,
"energy_per_atom": -7.071713931818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.4477065,
"band_gap": 0.0452,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001303,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.556000Z",
"spacegroup": 4
},
{
"id": "mp-1176704",
"created_at": "2022-09-04T14:45:16.376863Z",
"structure_string": "Li4 Fe4 P4 C4 O28\n1.0\n8.233086 0.000000 0.000000\n-1.842889 8.027776 0.000000\n-2.780122 -3.428728 8.344689\nLi Fe P C O\n4 4 4 4 28\ndirect\n0.309779 0.552478 0.105420 Li\n0.542621 0.008084 0.283057 Li\n0.180073 0.938009 0.889473 Li\n0.686704 0.435183 0.892069 Li\n0.188078 0.946472 0.335447 Fe\n0.696783 0.447858 0.332194 Fe\n0.807773 0.057709 0.668737 Fe\n0.304082 0.554853 0.664500 Fe\n0.449009 0.699092 0.421567 P\n0.946604 0.201006 0.421887 P\n0.555288 0.303031 0.577593 P\n0.054119 0.803264 0.579340 P\n0.502197 0.244577 0.041812 C\n0.001779 0.752373 0.042274 C\n0.000252 0.249906 0.959498 C\n0.493924 0.749348 0.960580 C\n0.141869 0.887237 0.074028 O\n0.632487 0.387873 0.072907 O\n0.104579 0.354956 0.099388 O\n0.486290 0.217384 0.168418 O\n0.585542 0.860162 0.102300 O\n0.977755 0.731151 0.167436 O\n0.029112 0.089359 0.321159 O\n0.835628 0.278461 0.313490 O\n0.345442 0.780882 0.307867 O\n0.517338 0.579693 0.308380 O\n0.416379 0.143351 0.421389 O\n0.810145 0.077390 0.465793 O\n0.321275 0.581847 0.472581 O\n0.903944 0.657676 0.424816 O\n0.092791 0.347383 0.579315 O\n0.674245 0.426553 0.524461 O\n0.180550 0.922522 0.527512 O\n0.600578 0.846688 0.573899 O\n0.472111 0.410462 0.682002 O\n0.671819 0.235009 0.693266 O\n0.166354 0.729285 0.691900 O\n0.982472 0.921383 0.688696 O\n0.027896 0.276828 0.837378 O\n0.389964 0.136615 0.905175 O\n0.526591 0.772215 0.840286 O\n0.892421 0.642227 0.905290 O\n0.359897 0.605667 0.923174 O\n0.860786 0.109842 0.916435 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.622597434220603,
"density_atomic": 0.07977827163265626,
"volume": 551.5286192536307,
"volume_molar": 7.548597677985934,
"formula_full": "Li4 Fe4 P4 C4 O28",
"formula_reduced": "LiFePCO7",
"formula_anonymous": "ABCDE7",
"energy": -329.37131519,
"energy_per_atom": -7.4857117088636365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.11131519,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0002272,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.315000Z",
"spacegroup": 1
}
]
}