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=11",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=9",
"results": [
{
"id": "mp-768159",
"created_at": "2022-09-04T14:46:37.156107Z",
"structure_string": "Li2 Sn2 P2 C2 O14\n1.0\n6.548304 0.000000 0.000000\n0.000000 5.234350 0.000000\n0.000000 0.615862 8.935639\nLi Sn P C O\n2 2 2 2 14\ndirect\n0.468759 0.765169 0.838405 Li\n0.968759 0.234831 0.161595 Li\n0.248275 0.211145 0.657616 Sn\n0.748275 0.788855 0.342384 Sn\n0.750988 0.269309 0.571492 P\n0.250988 0.730691 0.428508 P\n0.259810 0.272802 0.938347 C\n0.759810 0.727198 0.061653 C\n0.729873 0.690618 0.928338 O\n0.262279 0.042983 0.881211 O\n0.283320 0.463896 0.830555 O\n0.937151 0.197427 0.670204 O\n0.564426 0.170474 0.662549 O\n0.259347 0.848158 0.583341 O\n0.737922 0.566164 0.538822 O\n0.237922 0.433836 0.461178 O\n0.759347 0.151842 0.416659 O\n0.064426 0.829526 0.337451 O\n0.437151 0.802573 0.329796 O\n0.783320 0.536104 0.169445 O\n0.762279 0.957017 0.118789 O\n0.229873 0.309382 0.071662 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Sn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-O-P-Sn",
"density": 3.0429718560903667,
"density_atomic": 0.0718299351042016,
"volume": 306.2789903413561,
"volume_molar": 8.383887234846942,
"formula_full": "Li2 Sn2 P2 C2 O14",
"formula_reduced": "LiSnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -160.02472795,
"energy_per_atom": -7.2738512704545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.40672795,
"band_gap": 2.7861,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005954,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.859000Z",
"spacegroup": 4
},
{
"id": "mp-769469",
"created_at": "2022-09-04T14:46:06.422672Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n8.177714 0.000000 0.000000\n-1.419264 8.079821 0.000000\n-2.938001 -3.894695 9.015813\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.257417 0.261211 0.767074 Na\n0.507242 0.010238 0.767346 Na\n0.732794 0.754622 0.238973 Na\n0.223993 0.248213 0.236900 Na\n0.812069 0.062585 0.657219 Mn\n0.311937 0.562324 0.657127 Mn\n0.696833 0.434954 0.347261 Mn\n0.191537 0.927831 0.336910 Mn\n0.051754 0.800861 0.569645 P\n0.543989 0.292837 0.563819 P\n0.455378 0.699874 0.432494 P\n0.955179 0.200285 0.432710 P\n0.964923 0.229644 0.922968 C\n0.469820 0.722860 0.923137 C\n0.532358 0.280628 0.083166 C\n0.026840 0.773397 0.070916 C\n0.940744 0.696570 0.937888 O\n0.442582 0.202156 0.947949 O\n0.327696 0.580809 0.860134 O\n0.822116 0.088292 0.860512 O\n0.005557 0.271108 0.818785 O\n0.512583 0.763400 0.819432 O\n0.171760 0.728314 0.669190 O\n0.981448 0.926631 0.675355 O\n0.650840 0.210015 0.663285 O\n0.463189 0.405608 0.669251 O\n0.599042 0.851128 0.573456 O\n0.665242 0.414388 0.519934 O\n0.173612 0.922603 0.523271 O\n0.103405 0.346965 0.573437 O\n0.901084 0.654598 0.430377 O\n0.338642 0.572864 0.477237 O\n0.836099 0.075404 0.477459 O\n0.395229 0.148235 0.422483 O\n0.338704 0.770740 0.329768 O\n0.538890 0.586798 0.330491 O\n0.843021 0.278769 0.333932 O\n0.030906 0.081720 0.326742 O\n0.491755 0.236274 0.185342 O\n0.986806 0.729417 0.175097 O\n0.677424 0.417073 0.143136 O\n0.172922 0.913103 0.135031 O\n0.050947 0.310025 0.056456 O\n0.551593 0.806726 0.056908 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.5968991511774258,
"density_atomic": 0.07386081981961999,
"volume": 595.7150233026804,
"volume_molar": 8.153363007216868,
"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -334.2064436,
"energy_per_atom": -7.595600990909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.2984436,
"band_gap": 0.6396999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0020955,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.453000Z",
"spacegroup": 1
},
{
"id": "mp-1224479",
"created_at": "2022-09-04T14:45:30.986243Z",
"structure_string": "Gd2 Y2 Sc2 Sb2 O14\n1.0\n-3.692859 3.731845 5.220400\n3.692859 -3.731845 5.220400\n3.692859 3.731845 -5.220400\nGd Y Sc Sb O\n2 2 2 2 14\ndirect\n0.000000 0.500000 0.500000 Gd\n0.500000 0.500000 0.000000 Gd\n0.000000 0.500000 0.000000 Y\n0.000000 0.000000 0.500000 Y\n0.500000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.881726 0.631726 0.250000 O\n0.118274 0.368274 0.750000 O\n0.823659 0.073659 0.750000 O\n0.402277 0.652277 0.750000 O\n0.844326 0.674213 0.770471 O\n0.403742 0.073855 0.729529 O\n0.844326 0.073855 0.170112 O\n0.403742 0.674213 0.329888 O\n0.176341 0.926341 0.250000 O\n0.597723 0.347723 0.250000 O\n0.155674 0.325787 0.229529 O\n0.596258 0.926145 0.270471 O\n0.155674 0.926145 0.829888 O\n0.596258 0.325787 0.670112 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Gd",
"Y",
"Sc",
"Sb",
"O"
],
"chemical_system": "Gd-O-Sb-Sc-Y",
"density": 6.057295082277113,
"density_atomic": 0.07644913667807876,
"volume": 287.77303388840414,
"volume_molar": 7.877316895491909,
"formula_full": "Gd2 Y2 Sc2 Sb2 O14",
"formula_reduced": "GdYScSbO7",
"formula_anonymous": "ABCDE7",
"energy": -205.59200056,
"energy_per_atom": -9.345090934545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.97400056,
"band_gap": 2.8117,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.023583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.384000Z",
"spacegroup": 74
},
{
"id": "mp-770905",
"created_at": "2022-09-04T14:44:10.262013Z",
"structure_string": "Li2 Mn2 As2 C2 O14\n1.0\n6.411671 0.000000 0.000000\n0.000000 5.215307 0.000000\n0.000000 0.649014 8.883623\nLi Mn As C O\n2 2 2 2 14\ndirect\n0.498537 0.780147 0.790345 Li\n0.998537 0.219853 0.209655 Li\n0.249439 0.204869 0.667689 Mn\n0.749439 0.795131 0.332311 Mn\n0.754320 0.279171 0.569578 As\n0.254320 0.720829 0.430422 As\n0.250040 0.275412 0.932712 C\n0.750040 0.724588 0.067288 C\n0.722653 0.688067 0.933831 O\n0.255778 0.047118 0.876594 O\n0.269951 0.460311 0.822977 O\n0.954520 0.200258 0.691031 O\n0.550380 0.171915 0.682175 O\n0.263107 0.856355 0.599584 O\n0.733426 0.607494 0.528253 O\n0.233426 0.392506 0.471747 O\n0.763107 0.143645 0.400416 O\n0.050380 0.828085 0.317825 O\n0.454520 0.799742 0.308969 O\n0.769951 0.539689 0.177023 O\n0.755778 0.952882 0.123406 O\n0.222653 0.311933 0.066169 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Mn",
"As",
"C",
"O"
],
"chemical_system": "As-C-Li-Mn-O",
"density": 2.9157974415072427,
"density_atomic": 0.07405961554128389,
"volume": 297.0579828048971,
"volume_molar": 8.131477210603409,
"formula_full": "Li2 Mn2 As2 C2 O14",
"formula_reduced": "LiMnAsCO7",
"formula_anonymous": "ABCDE7",
"energy": -159.56215166,
"energy_per_atom": -7.252825075454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.60815166,
"band_gap": 1.1502,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9995637,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.943000Z",
"spacegroup": 4
},
{
"id": "mp-1205215",
"created_at": "2022-09-04T14:43:24.051132Z",
"structure_string": "K8 U8 H8 S8 O56\n1.0\n8.549047 0.000000 0.000000\n0.000000 11.193409 0.000000\n0.000000 0.000000 13.725408\nK U H S O\n8 8 8 8 56\ndirect\n0.762028 0.485791 0.811363 K\n0.262028 0.014209 0.188637 K\n0.237972 0.985791 0.688637 K\n0.737972 0.514209 0.311363 K\n0.237972 0.514209 0.188637 K\n0.737972 0.985791 0.811363 K\n0.762028 0.014209 0.311363 K\n0.262028 0.485791 0.688637 K\n0.598719 0.742104 0.046141 U\n0.098719 0.757896 0.953859 U\n0.401281 0.242104 0.453859 U\n0.901281 0.257896 0.546141 U\n0.401281 0.257896 0.953859 U\n0.901281 0.242104 0.046141 U\n0.598719 0.757896 0.546141 U\n0.098719 0.742104 0.453859 U\n0.344201 0.592771 0.990414 H\n0.844201 0.907229 0.009586 H\n0.655799 0.092771 0.509586 H\n0.155799 0.407229 0.490414 H\n0.655799 0.407229 0.009586 H\n0.155799 0.092771 0.990414 H\n0.344201 0.907229 0.490414 H\n0.844201 0.592771 0.509586 H\n0.454399 0.743928 0.798373 S\n0.954399 0.756072 0.201627 S\n0.545601 0.243928 0.701627 S\n0.045601 0.256072 0.298373 S\n0.545601 0.256072 0.201627 S\n0.045601 0.243928 0.798373 S\n0.454399 0.756072 0.298373 S\n0.954399 0.743928 0.701627 S\n0.340113 0.677207 0.010950 O\n0.840113 0.822793 0.989050 O\n0.659887 0.177207 0.489050 O\n0.159887 0.322793 0.510950 O\n0.659887 0.322793 0.989050 O\n0.159887 0.177207 0.010950 O\n0.340113 0.822793 0.510950 O\n0.840113 0.677207 0.489050 O\n0.657604 0.591108 0.011851 O\n0.157604 0.908892 0.988148 O\n0.342396 0.091108 0.488148 O\n0.842396 0.408892 0.511852 O\n0.342396 0.408892 0.988148 O\n0.842396 0.091108 0.011851 O\n0.657604 0.908892 0.511852 O\n0.157604 0.591108 0.488148 O\n0.556825 0.796139 0.876592 O\n0.056825 0.703861 0.123408 O\n0.443175 0.296139 0.623408 O\n0.943175 0.203861 0.376592 O\n0.443175 0.203861 0.123408 O\n0.943175 0.296139 0.876592 O\n0.556825 0.703861 0.376592 O\n0.056825 0.796139 0.623408 O\n0.486077 0.812247 0.706154 O\n0.986077 0.687753 0.293846 O\n0.513923 0.312247 0.793846 O\n0.013923 0.187753 0.206154 O\n0.513923 0.187753 0.293846 O\n0.013923 0.312247 0.706154 O\n0.486077 0.687753 0.206154 O\n0.986077 0.812247 0.793846 O\n0.286854 0.768956 0.822198 O\n0.786854 0.731044 0.177802 O\n0.713146 0.268956 0.677802 O\n0.213146 0.231044 0.322198 O\n0.713146 0.231044 0.177802 O\n0.213146 0.268956 0.822198 O\n0.286854 0.731044 0.322198 O\n0.786854 0.768956 0.677802 O\n0.538804 0.892066 0.075844 O\n0.038804 0.607934 0.924156 O\n0.461196 0.392066 0.424156 O\n0.961196 0.107934 0.575844 O\n0.461196 0.107934 0.924156 O\n0.961196 0.392066 0.075844 O\n0.538804 0.607934 0.575844 O\n0.038804 0.892066 0.424156 O\n0.482871 0.615869 0.788433 O\n0.982871 0.884131 0.211567 O\n0.517129 0.115869 0.711567 O\n0.017129 0.384131 0.288433 O\n0.517129 0.384131 0.211567 O\n0.017129 0.115869 0.788433 O\n0.482871 0.884131 0.288433 O\n0.982871 0.615869 0.711567 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"K",
"U",
"H",
"S",
"O"
],
"chemical_system": "H-K-O-S-U",
"density": 4.270195973383774,
"density_atomic": 0.06700039011915679,
"volume": 1313.4251881742252,
"volume_molar": 8.988217455584854,
"formula_full": "K8 U8 H8 S8 O56",
"formula_reduced": "KUHSO7",
"formula_anonymous": "ABCDE7",
"energy": -661.60263472,
"energy_per_atom": -7.518211758181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -623.13063472,
"band_gap": 2.1222,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003036,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.441000Z",
"spacegroup": 61
},
{
"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-756529",
"created_at": "2022-09-04T14:40:27.710241Z",
"structure_string": "Li2 Mn2 P2 C2 O14\n1.0\n5.185178 0.000000 0.000000\n-0.100726 6.228844 0.000000\n-0.558575 -0.140895 8.586495\nLi Mn P C O\n2 2 2 2 14\ndirect\n0.772612 0.958024 0.211331 Li\n0.227388 0.041976 0.788669 Li\n0.209032 0.744648 0.337752 Mn\n0.790968 0.255352 0.662248 Mn\n0.277193 0.244669 0.431218 P\n0.722807 0.755331 0.568782 P\n0.264161 0.771263 0.062274 C\n0.735839 0.228737 0.937726 C\n0.705964 0.196057 0.074602 O\n0.038861 0.747878 0.124651 O\n0.455465 0.756433 0.172265 O\n0.193316 0.054533 0.319261 O\n0.202743 0.441321 0.334293 O\n0.572786 0.235061 0.472259 O\n0.861347 0.765862 0.413518 O\n0.138653 0.234138 0.586482 O\n0.427214 0.764939 0.527741 O\n0.797257 0.558679 0.665707 O\n0.806684 0.945467 0.680739 O\n0.544535 0.243567 0.827735 O\n0.961139 0.252122 0.875349 O\n0.294036 0.803943 0.925398 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.596989020021681,
"density_atomic": 0.07932966778209175,
"volume": 277.32373795426867,
"volume_molar": 7.591284482045275,
"formula_full": "Li2 Mn2 P2 C2 O14",
"formula_reduced": "LiMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -168.88683416,
"energy_per_atom": -7.67667428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.93283416,
"band_gap": 0.9189,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.001148,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.139000Z",
"spacegroup": 2
},
{
"id": "mp-772183",
"created_at": "2022-09-04T14:40:16.458017Z",
"structure_string": "Na2 V2 C2 S2 O14\n1.0\n0.277660 -0.001071 5.300422\n9.789166 0.003506 0.059795\n0.002414 6.460048 -0.001424\nNa V C S O\n2 2 2 2 14\ndirect\n0.210801 0.155425 0.490716 Na\n0.789237 0.844392 0.990269 Na\n0.228648 0.650734 0.257478 V\n0.771336 0.349322 0.758204 V\n0.693912 0.106655 0.740893 C\n0.305882 0.893465 0.240556 C\n0.740665 0.429956 0.256493 S\n0.259481 0.569994 0.756304 S\n0.362995 0.014192 0.241075 O\n0.636837 0.985875 0.740784 O\n0.923191 0.151642 0.756521 O\n0.076558 0.848554 0.255701 O\n0.520489 0.213544 0.724858 O\n0.479136 0.786546 0.224156 O\n0.791938 0.341876 0.072028 O\n0.208141 0.657890 0.571574 O\n0.820233 0.342970 0.437888 O\n0.180068 0.657004 0.937688 O\n0.113165 0.445840 0.750335 O\n0.887064 0.554101 0.249979 O\n0.466884 0.469056 0.271041 O\n0.533336 0.530968 0.771160 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"V",
"C",
"S",
"O"
],
"chemical_system": "C-Na-O-S-V",
"density": 2.2796036266657085,
"density_atomic": 0.06565531085106714,
"volume": 335.0833270731886,
"volume_molar": 9.172358918017549,
"formula_full": "Na2 V2 C2 S2 O14",
"formula_reduced": "NaVCSO7",
"formula_anonymous": "ABCDE7",
"energy": -161.50966251,
"energy_per_atom": -7.341348295909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.49166251,
"band_gap": 1.7907000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.844000Z",
"spacegroup": 4
},
{
"id": "mp-768693",
"created_at": "2022-09-04T14:47:18.960072Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n6.236605 0.000000 0.000000\n0.000000 9.412832 0.000000\n0.000000 4.833573 8.954425\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.032963 0.261939 0.743982 Li\n0.467037 0.261939 0.243982 Li\n0.532963 0.738061 0.756018 Li\n0.967037 0.738061 0.256018 Li\n0.746062 0.327495 0.938349 Mn\n0.753938 0.327495 0.438349 Mn\n0.246062 0.672505 0.561651 Mn\n0.253938 0.672505 0.061651 Mn\n0.254198 0.425178 0.926172 P\n0.245802 0.425178 0.426172 P\n0.754198 0.574822 0.573828 P\n0.745802 0.574822 0.073828 P\n0.746391 0.047221 0.621767 C\n0.753609 0.047221 0.121767 C\n0.246391 0.952779 0.878233 C\n0.253609 0.952779 0.378233 C\n0.761208 0.101841 0.976081 O\n0.738792 0.101841 0.476081 O\n0.236517 0.095651 0.782107 O\n0.763968 0.170393 0.651179 O\n0.263483 0.095651 0.282107 O\n0.736032 0.170393 0.151179 O\n0.056872 0.323900 0.930925 O\n0.442543 0.311687 0.941636 O\n0.057457 0.311687 0.441636 O\n0.443128 0.323900 0.430925 O\n0.767306 0.414128 0.720770 O\n0.238209 0.465055 0.558398 O\n0.732694 0.414128 0.220770 O\n0.261791 0.465055 0.058398 O\n0.738209 0.534945 0.941602 O\n0.267306 0.585872 0.779230 O\n0.761791 0.534945 0.441602 O\n0.232694 0.585872 0.279230 O\n0.942543 0.688313 0.558364 O\n0.556872 0.676100 0.569075 O\n0.557457 0.688313 0.058364 O\n0.943128 0.676100 0.069075 O\n0.263968 0.829607 0.848821 O\n0.736517 0.904349 0.717893 O\n0.236032 0.829607 0.348821 O\n0.763483 0.904349 0.217893 O\n0.261208 0.898159 0.523919 O\n0.238792 0.898159 0.023919 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.7401914385610233,
"density_atomic": 0.0837040414127601,
"volume": 525.6615959918574,
"volume_molar": 7.19456391633913,
"formula_full": "Li4 Mn4 P4 C4 O28",
"formula_reduced": "LiMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -337.27572173000004,
"energy_per_atom": -7.6653573120454555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.36772173,
"band_gap": 0.7426,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0020184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.727000Z",
"spacegroup": 14
},
{
"id": "mp-25414",
"created_at": "2022-09-04T14:46:36.719451Z",
"structure_string": "Li2 P2 W2 C2 O14\n1.0\n6.535484 0.000000 0.000000\n0.000000 5.167073 0.000000\n0.000000 0.695562 8.893352\nLi P W C O\n2 2 2 2 14\ndirect\n0.992953 0.260746 0.212325 Li\n0.492953 0.739254 0.787675 Li\n0.249544 0.714368 0.427073 P\n0.749544 0.285632 0.572927 P\n0.744855 0.792568 0.328509 W\n0.244855 0.207432 0.671491 W\n0.756456 0.717653 0.050252 C\n0.256456 0.282347 0.949748 C\n0.558319 0.184612 0.660774 O\n0.759263 0.951154 0.111909 O\n0.276659 0.474912 0.841212 O\n0.776659 0.525088 0.158788 O\n0.434746 0.775386 0.324667 O\n0.767749 0.159494 0.422253 O\n0.934746 0.224614 0.675333 O\n0.267749 0.840506 0.577747 O\n0.058319 0.815388 0.339226 O\n0.233510 0.413819 0.462481 O\n0.729145 0.691833 0.916277 O\n0.229145 0.308167 0.083723 O\n0.733510 0.586181 0.537519 O\n0.259263 0.048846 0.888091 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"P",
"W",
"C",
"O"
],
"chemical_system": "C-Li-O-P-W",
"density": 3.823557209859242,
"density_atomic": 0.07325459062735247,
"volume": 300.3224755143938,
"volume_molar": 8.220837367906057,
"formula_full": "Li2 P2 W2 C2 O14",
"formula_reduced": "LiPWCO7",
"formula_anonymous": "ABCDE7",
"energy": -177.20218810000003,
"energy_per_atom": -8.054644913636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.7081881,
"band_gap": 2.8866,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0001536,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.697000Z",
"spacegroup": 4
},
{
"id": "mp-769500",
"created_at": "2022-09-04T14:47:19.747166Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n8.106422 0.000000 0.000000\n-1.476481 7.988268 0.000000\n-3.109670 -3.735917 9.121753\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.267274 0.226228 0.245611 Na\n0.975425 0.514880 0.245026 Na\n0.024575 0.485120 0.754974 Na\n0.732726 0.773772 0.754389 Na\n0.931015 0.180419 0.343549 Mn\n0.443618 0.693937 0.339329 Mn\n0.556382 0.306063 0.660671 Mn\n0.068985 0.819581 0.656451 Mn\n0.200695 0.948246 0.430054 P\n0.696677 0.448655 0.433009 P\n0.303323 0.551345 0.566991 P\n0.799305 0.051754 0.569946 P\n0.774669 0.031258 0.077600 C\n0.280798 0.524877 0.075600 C\n0.719202 0.475123 0.924400 C\n0.225331 0.968742 0.922400 C\n0.305528 0.045878 0.056453 O\n0.802198 0.560745 0.056532 O\n0.422320 0.668323 0.137115 O\n0.921178 0.174621 0.144273 O\n0.727947 0.982966 0.174811 O\n0.236007 0.482413 0.178636 O\n0.271383 0.827570 0.325470 O\n0.090264 0.033109 0.331166 O\n0.785895 0.342399 0.335946 O\n0.581925 0.525257 0.330354 O\n0.158204 0.404168 0.423467 O\n0.569649 0.321854 0.472777 O\n0.071696 0.820924 0.469164 O\n0.652304 0.908728 0.428741 O\n0.347696 0.091272 0.571259 O\n0.430351 0.678146 0.527223 O\n0.928304 0.179076 0.530836 O\n0.841796 0.595832 0.576533 O\n0.214105 0.657601 0.664054 O\n0.418075 0.474743 0.669646 O\n0.728617 0.172430 0.674530 O\n0.909736 0.966891 0.668834 O\n0.763993 0.517587 0.821364 O\n0.272053 0.017034 0.825189 O\n0.577680 0.331677 0.862885 O\n0.078822 0.825379 0.855727 O\n0.694472 0.954122 0.943547 O\n0.197802 0.439255 0.943468 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.618987912250196,
"density_atomic": 0.0744890667813454,
"volume": 590.6907134325799,
"volume_molar": 8.084596867990497,
"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -334.49720471,
"energy_per_atom": -7.602209197954545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.58920471,
"band_gap": 0.9376,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0026107,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.124000Z",
"spacegroup": 2
},
{
"id": "mp-1176696",
"created_at": "2022-09-04T14:46:24.181641Z",
"structure_string": "Li4 Fe4 P4 C4 O28\n1.0\n16.966870 0.101907 0.045512\n0.447549 5.154946 0.005400\n0.017776 0.004785 6.437518\nLi Fe P C O\n4 4 4 4 28\ndirect\n0.057730 0.771734 0.250575 Li\n0.442601 0.223370 0.757366 Li\n0.641224 0.246059 0.452261 Li\n0.944023 0.225911 0.750813 Li\n0.166935 0.801685 0.750031 Fe\n0.333554 0.204775 0.247808 Fe\n0.669088 0.803296 0.757467 Fe\n0.831264 0.197700 0.254078 Fe\n0.212410 0.734158 0.249708 P\n0.287699 0.271016 0.748187 P\n0.711438 0.735216 0.255899 P\n0.788253 0.276332 0.747935 P\n0.021451 0.702553 0.751552 C\n0.477931 0.284934 0.259831 C\n0.524308 0.703853 0.740138 C\n0.978213 0.294270 0.247950 C\n0.033362 0.945807 0.751614 O\n0.044341 0.386820 0.249652 O\n0.085476 0.541305 0.750928 O\n0.155879 0.799222 0.062850 O\n0.155652 0.799625 0.437473 O\n0.213503 0.121365 0.749163 O\n0.239655 0.440598 0.249824 O\n0.259567 0.564127 0.748448 O\n0.285775 0.884676 0.248770 O\n0.343627 0.207368 0.560688 O\n0.343106 0.207514 0.935729 O\n0.420302 0.467910 0.246697 O\n0.458470 0.610192 0.741936 O\n0.453323 0.055082 0.248609 O\n0.535742 0.946379 0.750772 O\n0.548822 0.328293 0.282262 O\n0.588705 0.542117 0.729114 O\n0.662676 0.795767 0.058246 O\n0.658757 0.840753 0.440342 O\n0.710926 0.140089 0.733137 O\n0.732003 0.434928 0.282832 O\n0.763422 0.570944 0.741072 O\n0.789413 0.868156 0.251620 O\n0.846273 0.199122 0.565950 O\n0.838726 0.204183 0.942409 O\n0.914146 0.454480 0.246784 O\n0.955336 0.610263 0.752017 O\n0.966986 0.050537 0.247475 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.5703092280939006,
"density_atomic": 0.07818768717728784,
"volume": 562.748452965894,
"volume_molar": 7.702159991438303,
"formula_full": "Li4 Fe4 P4 C4 O28",
"formula_reduced": "LiFePCO7",
"formula_anonymous": "ABCDE7",
"energy": -329.62609468,
"energy_per_atom": -7.491502151818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.36609468,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.3265137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.344000Z",
"spacegroup": 1
}
]
}