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=elements&page=12119",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=12117",
"results": [
{
"id": "mp-768850",
"created_at": "2022-09-04T14:45:24.906601Z",
"structure_string": "Na5 Li1 Co2 P2 C2 O14\n1.0\n0.175849 5.197586 -0.002130\n0.028071 -0.004599 6.652405\n8.862588 -0.046045 0.035946\nNa Li Co P C O\n5 1 2 2 2 14\ndirect\n0.767348 0.238910 0.082036 Na\n0.255897 0.493146 0.268805 Na\n0.745094 0.994310 0.732469 Na\n0.746689 0.508053 0.730958 Na\n0.225539 0.753800 0.918087 Na\n0.228705 0.020356 0.290989 Li\n0.222862 0.248645 0.650719 Co\n0.781334 0.755479 0.344933 Co\n0.717794 0.246858 0.412747 P\n0.295019 0.755617 0.579807 P\n0.709264 0.751583 0.061288 C\n0.279453 0.241996 0.943373 C\n0.296306 0.230630 0.088473 O\n0.937284 0.745672 0.118297 O\n0.511285 0.763118 0.154415 O\n0.825581 0.069516 0.315914 O\n0.774433 0.440510 0.317398 O\n0.163111 0.766168 0.425521 O\n0.418729 0.223270 0.436852 O\n0.593344 0.757572 0.553201 O\n0.846661 0.253363 0.567677 O\n0.219329 0.562659 0.672301 O\n0.216336 0.935945 0.683046 O\n0.484205 0.246829 0.854573 O\n0.056428 0.249268 0.879333 O\n0.681975 0.746722 0.916793 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Na",
"Li",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Li-Na-O-P",
"density": 2.9783683633964806,
"density_atomic": 0.08483277667010578,
"volume": 306.4853116986579,
"volume_molar": 7.098837261237664,
"formula_full": "Na5 Li1 Co2 P2 C2 O14",
"formula_reduced": "Na5LiCo2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -179.53477652,
"energy_per_atom": -6.905183712307693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.64077652,
"band_gap": 2.4040000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.11e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.666000Z",
"spacegroup": 1
},
{
"id": "mp-752421",
"created_at": "2022-09-04T14:47:24.775173Z",
"structure_string": "Na10 Li2 Co4 P4 C4 O28\n1.0\n0.233702 5.197093 6.743084\n-0.200244 -5.185955 6.732462\n8.838668 0.022768 0.021802\nNa Li Co P C O\n10 2 4 4 4 28\ndirect\n0.488120 0.263321 0.914753 Na\n0.987902 0.763566 0.914689 Na\n0.134362 0.874342 0.266042 Na\n0.634357 0.374606 0.266436 Na\n0.375264 0.117091 0.263925 Na\n0.874838 0.617063 0.264208 Na\n0.864039 0.127484 0.728765 Na\n0.363648 0.628323 0.728413 Na\n0.621392 0.884058 0.731041 Na\n0.121957 0.384572 0.731099 Na\n0.512895 0.738426 0.106395 Li\n0.012796 0.236964 0.106041 Li\n0.763196 0.986504 0.343552 Co\n0.262768 0.486333 0.343830 Co\n0.737137 0.518881 0.648061 Co\n0.236608 0.020517 0.645820 Co\n0.484841 0.764551 0.410182 P\n0.984343 0.265045 0.410352 P\n0.513126 0.237194 0.582828 P\n0.012933 0.737405 0.582612 P\n0.731017 0.018726 0.059045 C\n0.231387 0.518309 0.058988 C\n0.272208 0.977653 0.948937 C\n0.772228 0.477844 0.949906 C\n0.320977 0.930341 0.081808 O\n0.820798 0.429812 0.082594 O\n0.844506 0.905451 0.116248 O\n0.344079 0.404316 0.116174 O\n0.631987 0.119353 0.154104 O\n0.132648 0.619306 0.154021 O\n0.444840 0.303518 0.430412 O\n0.945114 0.803056 0.429906 O\n0.335484 0.912526 0.444111 O\n0.835962 0.413922 0.443173 O\n0.661518 0.086662 0.550977 O\n0.162048 0.587336 0.551153 O\n0.553582 0.696938 0.562519 O\n0.051776 0.197710 0.563412 O\n0.348334 0.895997 0.828748 O\n0.848285 0.396260 0.829611 O\n0.150447 0.102704 0.931560 O\n0.651135 0.603535 0.932499 O\n0.716707 0.031282 0.914831 O\n0.217367 0.531372 0.914751 O\n0.431745 0.635383 0.309295 O\n0.931495 0.135515 0.309614 O\n0.613419 0.819176 0.308680 O\n0.114132 0.318150 0.309067 O\n0.382066 0.183035 0.682706 O\n0.882517 0.681903 0.682169 O\n0.567899 0.367733 0.680159 O\n0.065771 0.868924 0.679778 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Li-Na-O-P",
"density": 2.952838937560409,
"density_atomic": 0.08410562280052943,
"volume": 618.2701972652495,
"volume_molar": 7.1602118377775,
"formula_full": "Na10 Li2 Co4 P4 C4 O28",
"formula_reduced": "Na5LiCo2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -358.99870324,
"energy_per_atom": -6.903821216153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.21070324,
"band_gap": 2.4032,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9082207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.369000Z",
"spacegroup": 6
},
{
"id": "mp-1574878",
"created_at": "2022-09-04T14:42:51.319674Z",
"structure_string": "Na10 Li2 Co4 P4 C4 O28\n1.0\n0.216727 5.196159 6.743773\n-0.216073 -5.199244 6.745890\n8.835480 0.022434 0.000355\nNa Li Co P C O\n10 2 4 4 4 28\ndirect\n0.487751 0.261987 0.914371 Na\n0.986537 0.763832 0.915700 Na\n0.132843 0.874665 0.264833 Na\n0.633842 0.374675 0.265458 Na\n0.375463 0.115436 0.266137 Na\n0.875545 0.615981 0.264704 Na\n0.861916 0.130278 0.728338 Na\n0.366611 0.626110 0.730137 Na\n0.619738 0.887925 0.728385 Na\n0.123713 0.383339 0.730553 Na\n0.512933 0.737695 0.105999 Li\n0.013045 0.236206 0.105478 Li\n0.263593 0.486357 0.343175 Co\n0.763041 0.987653 0.344302 Co\n0.229578 0.013121 0.646422 Co\n0.736980 0.520204 0.646056 Co\n0.484887 0.764450 0.410535 P\n0.985643 0.265100 0.410475 P\n0.511890 0.238148 0.582509 P\n0.012936 0.736801 0.583300 P\n0.731549 0.018846 0.059409 C\n0.230663 0.519401 0.058940 C\n0.273184 0.976801 0.948863 C\n0.772842 0.477145 0.949506 C\n0.320629 0.928825 0.081946 O\n0.821564 0.428383 0.082075 O\n0.845848 0.907179 0.117331 O\n0.344192 0.405862 0.115158 O\n0.630513 0.117875 0.153986 O\n0.131480 0.618771 0.154787 O\n0.445417 0.304361 0.429270 O\n0.945257 0.804286 0.431199 O\n0.336958 0.913377 0.444519 O\n0.836137 0.412623 0.443880 O\n0.662097 0.089070 0.550430 O\n0.162092 0.587857 0.551456 O\n0.552645 0.696422 0.563141 O\n0.053510 0.198022 0.563329 O\n0.353746 0.899373 0.828728 O\n0.849180 0.396802 0.828757 O\n0.148890 0.099037 0.931093 O\n0.651196 0.602181 0.932968 O\n0.718334 0.031557 0.914989 O\n0.215961 0.533881 0.914810 O\n0.431070 0.635965 0.309115 O\n0.932889 0.135315 0.309851 O\n0.614080 0.818093 0.309738 O\n0.113982 0.319167 0.309002 O\n0.381226 0.183293 0.680149 O\n0.882068 0.683076 0.682380 O\n0.565961 0.369196 0.680219 O\n0.066356 0.867991 0.682106 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Li-Na-O-P",
"density": 2.94728017045546,
"density_atomic": 0.0839472926039793,
"volume": 619.4362961210625,
"volume_molar": 7.173716475180924,
"formula_full": "Na10 Li2 Co4 P4 C4 O28",
"formula_reduced": "Na5LiCo2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -355.76400101,
"energy_per_atom": -6.841615404038462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.97600101,
"band_gap": 0.0490000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.90355,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.242000Z",
"spacegroup": 8
},
{
"id": "mp-1204228",
"created_at": "2022-09-04T14:41:59.577216Z",
"structure_string": "Na8 Li8 Co8 P8 O32 F8\n1.0\n6.352304 0.000000 0.000000\n0.000000 11.023381 0.000000\n0.000000 0.000000 11.457478\nNa Li Co P O F\n8 8 8 8 32 8\ndirect\n0.007996 0.223290 0.653384 Na\n0.492004 0.723290 0.846616 Na\n0.507996 0.776710 0.346616 Na\n0.992004 0.276710 0.153384 Na\n0.992004 0.776710 0.346616 Na\n0.507996 0.276710 0.153384 Na\n0.492004 0.223290 0.653384 Na\n0.007996 0.723290 0.846616 Na\n0.250000 0.273789 0.409655 Li\n0.250000 0.773789 0.090345 Li\n0.750000 0.726211 0.590345 Li\n0.750000 0.226211 0.909655 Li\n0.250000 0.949300 0.731807 Li\n0.250000 0.449300 0.768193 Li\n0.750000 0.050700 0.268193 Li\n0.750000 0.550700 0.231807 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.250000 0.041874 0.257428 P\n0.250000 0.541874 0.242572 P\n0.750000 0.958126 0.742572 P\n0.750000 0.458126 0.757428 P\n0.250000 0.246718 0.921550 P\n0.250000 0.746718 0.578450 P\n0.750000 0.753282 0.078450 P\n0.750000 0.253282 0.421550 P\n0.048128 0.180339 0.964502 O\n0.451872 0.680339 0.535498 O\n0.548128 0.819661 0.035498 O\n0.951872 0.319661 0.464502 O\n0.951872 0.819661 0.035498 O\n0.548128 0.319661 0.464502 O\n0.451872 0.180339 0.964502 O\n0.048128 0.680339 0.535498 O\n0.250000 0.266095 0.790026 O\n0.250000 0.766095 0.709974 O\n0.750000 0.733905 0.209974 O\n0.750000 0.233905 0.290026 O\n0.250000 0.181588 0.258286 O\n0.250000 0.681588 0.241714 O\n0.750000 0.818412 0.741714 O\n0.750000 0.318412 0.758286 O\n0.250000 0.375370 0.983892 O\n0.250000 0.875370 0.516108 O\n0.750000 0.624630 0.016108 O\n0.750000 0.124630 0.483892 O\n0.250000 0.491915 0.371192 O\n0.250000 0.991915 0.128808 O\n0.750000 0.508085 0.628808 O\n0.750000 0.008085 0.871192 O\n0.547412 0.007427 0.680065 O\n0.952588 0.507427 0.819935 O\n0.047412 0.992573 0.319935 O\n0.452588 0.492573 0.180065 O\n0.452588 0.992573 0.319935 O\n0.047412 0.492573 0.180065 O\n0.952588 0.007427 0.680065 O\n0.547412 0.507427 0.819935 O\n0.250000 0.127803 0.526819 F\n0.250000 0.627803 0.973181 F\n0.750000 0.872197 0.473181 F\n0.750000 0.372197 0.026819 F\n0.250000 0.441048 0.606043 F\n0.250000 0.941048 0.893957 F\n0.750000 0.558952 0.393957 F\n0.750000 0.058952 0.106043 F\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Na",
"Li",
"Co",
"P",
"O",
"F"
],
"chemical_system": "Co-F-Li-Na-O-P",
"density": 3.358490595766199,
"density_atomic": 0.08974233649853396,
"volume": 802.2969181460547,
"volume_molar": 6.710479128319083,
"formula_full": "Na8 Li8 Co8 P8 O32 F8",
"formula_reduced": "NaLiCoPO4F",
"formula_anonymous": "ABCDEF4",
"energy": -466.00142338,
"energy_per_atom": -6.472241991388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -427.21742338,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4751633,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.924000Z",
"spacegroup": 62
},
{
"id": "mp-776432",
"created_at": "2022-09-04T14:44:29.602681Z",
"structure_string": "Na4 Li2 Cu2 P2 C2 O14\n1.0\n6.675560 0.000000 0.000000\n0.000000 5.206365 0.000000\n0.000000 0.421815 8.803460\nNa Li Cu P C O\n4 2 2 2 2 14\ndirect\n0.004419 0.736010 0.739936 Na\n0.495581 0.736010 0.739936 Na\n0.504419 0.263990 0.260064 Na\n0.995581 0.263990 0.260064 Na\n0.750000 0.160971 0.878551 Li\n0.250000 0.839029 0.121449 Li\n0.250000 0.220332 0.647035 Cu\n0.750000 0.779668 0.352965 Cu\n0.750000 0.306850 0.585566 P\n0.250000 0.693150 0.414434 P\n0.250000 0.267694 0.945787 C\n0.750000 0.732306 0.054213 C\n0.750000 0.784395 0.908698 O\n0.250000 0.069491 0.858283 O\n0.250000 0.498153 0.888363 O\n0.933299 0.232745 0.689446 O\n0.566701 0.232745 0.689446 O\n0.250000 0.825290 0.565899 O\n0.750000 0.607603 0.554729 O\n0.250000 0.392397 0.445271 O\n0.750000 0.174710 0.434101 O\n0.433299 0.767255 0.310554 O\n0.066701 0.767255 0.310554 O\n0.750000 0.501847 0.111637 O\n0.750000 0.930509 0.141717 O\n0.250000 0.215605 0.091302 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Na",
"Li",
"Cu",
"P",
"C",
"O"
],
"chemical_system": "C-Cu-Li-Na-O-P",
"density": 2.946375601939156,
"density_atomic": 0.08497626477491764,
"volume": 305.96779075743035,
"volume_molar": 7.086850399874895,
"formula_full": "Na4 Li2 Cu2 P2 C2 O14",
"formula_reduced": "Na2LiCuPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -171.72480317,
"energy_per_atom": -6.604800121923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.10680317,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0009615,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.365000Z",
"spacegroup": 11
},
{
"id": "mp-775936",
"created_at": "2022-09-04T14:46:57.766648Z",
"structure_string": "Na6 Li2 Cu2 P2 C2 O14\n1.0\n6.435693 0.000000 0.000000\n0.000000 5.159264 0.000000\n0.000000 0.076255 9.878658\nNa Li Cu P C O\n6 2 2 2 2 14\ndirect\n0.750000 0.228778 0.911234 Na\n0.016666 0.756529 0.759966 Na\n0.483334 0.756529 0.759966 Na\n0.516666 0.243471 0.240034 Na\n0.983334 0.243471 0.240034 Na\n0.250000 0.771222 0.088766 Na\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.250000 0.280013 0.665326 Cu\n0.750000 0.719987 0.334674 Cu\n0.750000 0.343641 0.592165 P\n0.250000 0.656359 0.407835 P\n0.250000 0.267902 0.953639 C\n0.750000 0.732098 0.046361 C\n0.750000 0.733580 0.913796 O\n0.250000 0.489549 0.889162 O\n0.250000 0.049474 0.889142 O\n0.944013 0.229244 0.669474 O\n0.555987 0.229244 0.669474 O\n0.250000 0.778294 0.553174 O\n0.750000 0.642177 0.592444 O\n0.250000 0.357823 0.407556 O\n0.750000 0.221706 0.446826 O\n0.055987 0.770756 0.330526 O\n0.444013 0.770756 0.330526 O\n0.750000 0.950526 0.110858 O\n0.750000 0.510451 0.110838 O\n0.250000 0.266420 0.086204 O\n",
"nsites": 28,
"nelements": 6,
"elements": [
"Na",
"Li",
"Cu",
"P",
"C",
"O"
],
"chemical_system": "C-Cu-Li-Na-O-P",
"density": 2.9811911418428605,
"density_atomic": 0.08536444296455498,
"volume": 328.005420378906,
"volume_molar": 7.0546243270169455,
"formula_full": "Na6 Li2 Cu2 P2 C2 O14",
"formula_reduced": "Na3LiCuPCO7",
"formula_anonymous": "ABCDE3F7",
"energy": -177.83820315,
"energy_per_atom": -6.351364398214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.22020315,
"band_gap": 1.1911999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011887,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.327000Z",
"spacegroup": 11
},
{
"id": "mp-772927",
"created_at": "2022-09-04T14:47:05.678064Z",
"structure_string": "Na4 Li8 Fe4 P4 C4 O28\n1.0\n6.694484 0.000000 0.000000\n0.052287 8.657328 0.000000\n0.097865 0.401683 10.085146\nNa Li Fe P C O\n4 8 4 4 4 28\ndirect\n0.748930 0.916975 0.124508 Na\n0.997631 0.744744 0.873870 Na\n0.500422 0.748178 0.875121 Na\n0.498335 0.255934 0.625801 Na\n0.764919 0.901627 0.615980 Li\n0.968444 0.720125 0.387381 Li\n0.536893 0.718061 0.389053 Li\n0.469771 0.277124 0.112110 Li\n0.032336 0.277577 0.117469 Li\n0.010920 0.269103 0.620991 Li\n0.243341 0.095173 0.373622 Li\n0.237003 0.105269 0.879473 Li\n0.247565 0.648317 0.120205 Fe\n0.248074 0.648884 0.604341 Fe\n0.757064 0.338245 0.384268 Fe\n0.753773 0.354538 0.893837 Fe\n0.748518 0.580925 0.152553 P\n0.753700 0.586396 0.637525 P\n0.251611 0.405767 0.353937 P\n0.246104 0.410254 0.861471 P\n0.248382 0.961981 0.134278 C\n0.239181 0.957275 0.636964 C\n0.751774 0.033128 0.373841 C\n0.757303 0.063873 0.846267 C\n0.749091 0.885622 0.355010 O\n0.750051 0.919723 0.816232 O\n0.246715 0.926743 0.010422 O\n0.245048 0.927465 0.512534 O\n0.243673 0.852069 0.226434 O\n0.250052 0.841238 0.724542 O\n0.932434 0.674188 0.101103 O\n0.563165 0.676243 0.106621 O\n0.930667 0.694645 0.593513 O\n0.564644 0.676915 0.588682 O\n0.752685 0.568956 0.308292 O\n0.246546 0.573332 0.406016 O\n0.747868 0.566527 0.792123 O\n0.252709 0.570802 0.922225 O\n0.745623 0.412939 0.102346 O\n0.243494 0.420378 0.198757 O\n0.772576 0.425827 0.578174 O\n0.227372 0.431610 0.707461 O\n0.440307 0.312871 0.396184 O\n0.074176 0.305148 0.407608 O\n0.433363 0.310136 0.898283 O\n0.069226 0.311030 0.918510 O\n0.761154 0.131827 0.272606 O\n0.775461 0.171414 0.753467 O\n0.746078 0.085185 0.492283 O\n0.746123 0.105949 0.968074 O\n0.254497 0.105299 0.168901 O\n0.223201 0.096448 0.678730 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.814794674261676,
"density_atomic": 0.08896520299138291,
"volume": 584.4981886349057,
"volume_molar": 6.769096857546989,
"formula_full": "Na4 Li8 Fe4 P4 C4 O28",
"formula_reduced": "NaLi2FePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -371.78886132,
"energy_per_atom": -7.149785794615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.52886132,
"band_gap": 3.9249,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.991000Z",
"spacegroup": 1
},
{
"id": "mp-772930",
"created_at": "2022-09-04T14:48:06.992799Z",
"structure_string": "Na8 Li4 Fe4 P4 C4 O28\n1.0\n6.662556 0.000000 0.000000\n0.091987 8.855228 0.000000\n0.082161 0.294250 10.310274\nNa Li Fe P C O\n8 4 4 4 4 28\ndirect\n0.756727 0.918274 0.119028 Na\n0.754377 0.918395 0.619963 Na\n0.000451 0.739512 0.374476 Na\n0.499956 0.739946 0.375360 Na\n0.499198 0.740452 0.873550 Na\n0.496692 0.258625 0.124459 Na\n0.497125 0.261665 0.622321 Na\n0.003880 0.260603 0.626070 Na\n0.983981 0.724429 0.881515 Li\n0.014585 0.271170 0.123488 Li\n0.241361 0.093074 0.373507 Li\n0.236012 0.089102 0.875109 Li\n0.249620 0.649232 0.107081 Fe\n0.247427 0.648089 0.609845 Fe\n0.752491 0.351646 0.387942 Fe\n0.752401 0.348876 0.891178 Fe\n0.755930 0.583027 0.145881 P\n0.753535 0.588318 0.649149 P\n0.247241 0.404634 0.349463 P\n0.244992 0.410998 0.854183 P\n0.240896 0.954043 0.135221 C\n0.247458 0.946713 0.640214 C\n0.753629 0.060259 0.361900 C\n0.759606 0.052632 0.866307 C\n0.746720 0.915229 0.353770 O\n0.773647 0.906889 0.860411 O\n0.250818 0.911207 0.015449 O\n0.248461 0.907311 0.518669 O\n0.247063 0.851607 0.229247 O\n0.240097 0.843150 0.732286 O\n0.935197 0.684483 0.100494 O\n0.561944 0.670848 0.103637 O\n0.936075 0.684137 0.601933 O\n0.562251 0.683447 0.612791 O\n0.753873 0.565657 0.297172 O\n0.252426 0.559421 0.415640 O\n0.764000 0.567798 0.800280 O\n0.228427 0.568754 0.915293 O\n0.770559 0.424568 0.087082 O\n0.232360 0.429840 0.199133 O\n0.750187 0.432635 0.585549 O\n0.242442 0.433734 0.703780 O\n0.437304 0.307025 0.382022 O\n0.069019 0.304846 0.397886 O\n0.439246 0.322748 0.893977 O\n0.070322 0.303992 0.899165 O\n0.762608 0.146815 0.258404 O\n0.754945 0.137193 0.760689 O\n0.751624 0.122581 0.475395 O\n0.749536 0.118519 0.977257 O\n0.225499 0.094959 0.164102 O\n0.253776 0.086892 0.671279 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.8799424885942027,
"density_atomic": 0.08548551188699255,
"volume": 608.2902102609074,
"volume_molar": 7.044633209848425,
"formula_full": "Na8 Li4 Fe4 P4 C4 O28",
"formula_reduced": "Na2LiFePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -368.31968541,
"energy_per_atom": -7.0830708732692305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.05968541,
"band_gap": 3.6665,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0028208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.679000Z",
"spacegroup": 1
},
{
"id": "mp-776731",
"created_at": "2022-09-04T14:39:06.480521Z",
"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n6.712749 0.000000 0.000000\n-0.012708 8.722325 0.000000\n-0.103088 -0.425418 10.161391\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.257201 0.086403 0.121204 Na\n0.997613 0.259399 0.370991 Na\n0.000617 0.257323 0.876824 Na\n0.501295 0.255593 0.871842 Na\n0.499850 0.745731 0.123777 Na\n0.502128 0.739725 0.627646 Na\n0.240175 0.092848 0.618395 Li\n0.464095 0.289539 0.388522 Li\n0.972901 0.720147 0.117110 Li\n0.983201 0.723147 0.624827 Li\n0.760340 0.900456 0.378646 Li\n0.766898 0.897438 0.875605 Li\n0.744248 0.358312 0.117490 Fe\n0.749273 0.347543 0.608443 Fe\n0.242342 0.661156 0.391318 Fe\n0.242357 0.647172 0.888395 Fe\n0.246574 0.419635 0.148412 P\n0.243764 0.410059 0.642396 P\n0.746678 0.594872 0.358205 P\n0.753124 0.591381 0.857903 P\n0.760283 0.043576 0.134899 C\n0.762489 0.040844 0.636620 C\n0.262861 0.961546 0.369508 C\n0.245083 0.938245 0.848126 C\n0.283596 0.106098 0.348783 O\n0.249162 0.081674 0.820123 O\n0.753769 0.069200 0.010437 O\n0.761725 0.072981 0.513254 O\n0.744966 0.158642 0.221200 O\n0.746623 0.153308 0.725672 O\n0.062970 0.316117 0.113582 O\n0.430910 0.329710 0.096167 O\n0.063338 0.303695 0.604754 O\n0.430265 0.317693 0.593821 O\n0.266623 0.442445 0.301773 O\n0.728076 0.432298 0.414298 O\n0.253626 0.434047 0.795514 O\n0.749624 0.435047 0.924113 O\n0.227304 0.579756 0.088498 O\n0.771288 0.575618 0.205528 O\n0.229626 0.568834 0.581043 O\n0.779545 0.563246 0.705986 O\n0.561914 0.697006 0.389309 O\n0.926665 0.688981 0.417109 O\n0.562164 0.688068 0.883980 O\n0.926497 0.695063 0.914036 O\n0.244972 0.861741 0.270035 O\n0.225845 0.832693 0.754079 O\n0.256453 0.912221 0.488111 O\n0.259417 0.894378 0.968281 O\n0.780234 0.905810 0.178014 O\n0.777411 0.901538 0.675395 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.854896400460166,
"density_atomic": 0.08740122253640613,
"volume": 594.9573528944621,
"volume_molar": 6.890224856398932,
"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -363.7256172,
"energy_per_atom": -6.994723407692307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.4656172,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.5099329,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.354000Z",
"spacegroup": 1
},
{
"id": "mp-772514",
"created_at": "2022-09-04T14:44:27.565469Z",
"structure_string": "Na10 Li2 Fe4 P4 C4 O28\n1.0\n6.607648 0.000000 0.000000\n0.000000 8.987391 0.000000\n0.000000 0.192701 10.383852\nNa Li Fe P C O\n10 2 4 4 4 28\ndirect\n0.249994 0.082500 0.629380 Na\n0.252208 0.083293 0.131049 Na\n0.001952 0.259737 0.374714 Na\n0.000582 0.261050 0.874643 Na\n0.498730 0.260820 0.874496 Na\n0.501952 0.740263 0.625286 Na\n0.500582 0.738950 0.125357 Na\n0.998730 0.739180 0.125504 Na\n0.749994 0.917500 0.370620 Na\n0.752208 0.916707 0.868951 Na\n0.495859 0.269877 0.372062 Li\n0.995859 0.730123 0.627938 Li\n0.749335 0.355301 0.641301 Fe\n0.748006 0.354713 0.144069 Fe\n0.249335 0.644699 0.358699 Fe\n0.248006 0.645287 0.855931 Fe\n0.249046 0.414780 0.598137 P\n0.249263 0.413617 0.101621 P\n0.749046 0.585220 0.401863 P\n0.749263 0.586383 0.898379 P\n0.753752 0.056481 0.614910 C\n0.749342 0.059933 0.116486 C\n0.253752 0.943519 0.385090 C\n0.249342 0.940067 0.883514 C\n0.268012 0.087410 0.391664 O\n0.249823 0.083505 0.891191 O\n0.749588 0.120395 0.726645 O\n0.749122 0.122854 0.228475 O\n0.743387 0.139378 0.510857 O\n0.748959 0.143122 0.012513 O\n0.061618 0.317893 0.637694 O\n0.436905 0.324753 0.646818 O\n0.060576 0.318986 0.142475 O\n0.436070 0.318210 0.145365 O\n0.261427 0.428073 0.447981 O\n0.736155 0.428340 0.343374 O\n0.250733 0.433265 0.951994 O\n0.749560 0.432846 0.835574 O\n0.236155 0.571660 0.656626 O\n0.761427 0.571927 0.552019 O\n0.249560 0.567154 0.164426 O\n0.750733 0.566735 0.048006 O\n0.561618 0.682107 0.362306 O\n0.936905 0.675247 0.353182 O\n0.560576 0.681014 0.857525 O\n0.936070 0.681790 0.854635 O\n0.243387 0.860622 0.489143 O\n0.248959 0.856878 0.987487 O\n0.249588 0.879605 0.273355 O\n0.249122 0.877146 0.771525 O\n0.768012 0.912590 0.608336 O\n0.749823 0.916495 0.108809 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.927331283637009,
"density_atomic": 0.08432654724296591,
"volume": 616.6504108151727,
"volume_molar": 7.1414530262323,
"formula_full": "Na10 Li2 Fe4 P4 C4 O28",
"formula_reduced": "Na5LiFe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -366.84057522,
"energy_per_atom": -7.054626446538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.58057522,
"band_gap": 3.6439,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.239000Z",
"spacegroup": 4
},
{
"id": "mp-1176381",
"created_at": "2022-09-04T14:41:56.316558Z",
"structure_string": "Na4 Li2 Fe2 P2 C2 O14\n1.0\n5.160677 0.000000 0.000000\n0.016201 6.654914 0.000000\n0.316614 0.150549 8.853828\nNa Li Fe P C O\n4 2 2 2 2 14\ndirect\n0.759540 0.738718 0.082821 Na\n0.252490 0.000252 0.260451 Na\n0.750180 0.495155 0.739737 Na\n0.749550 0.003241 0.739707 Na\n0.235396 0.522509 0.280646 Li\n0.249284 0.263660 0.911520 Li\n0.786489 0.255216 0.348557 Fe\n0.221354 0.747669 0.649142 Fe\n0.713246 0.746548 0.410598 P\n0.299050 0.253613 0.587077 P\n0.713332 0.252923 0.051507 C\n0.270988 0.739913 0.948021 C\n0.282199 0.727383 0.093840 O\n0.957430 0.248646 0.084948 O\n0.534342 0.265578 0.159208 O\n0.777869 0.940711 0.315369 O\n0.825526 0.568414 0.316108 O\n0.411242 0.725008 0.429458 O\n0.172456 0.269150 0.431203 O\n0.833392 0.752104 0.567420 O\n0.599353 0.251984 0.562986 O\n0.219348 0.431846 0.692721 O\n0.213177 0.061210 0.678556 O\n0.481990 0.747263 0.862834 O\n0.048492 0.745612 0.882629 O\n0.642283 0.245677 0.912935 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.8806098415901107,
"density_atomic": 0.0855053209674483,
"volume": 304.0746436107543,
"volume_molar": 7.0430011745030665,
"formula_full": "Na4 Li2 Fe2 P2 C2 O14",
"formula_reduced": "Na2LiFePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -184.23904583,
"energy_per_atom": -7.086117147307693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.10904583,
"band_gap": 3.7638,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999891,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.279000Z",
"spacegroup": 1
},
{
"id": "mp-772544",
"created_at": "2022-09-04T14:42:51.703063Z",
"structure_string": "Na8 Li4 Fe4 P4 C4 O28\n1.0\n6.615331 0.000000 0.000000\n0.000000 8.910148 0.000000\n0.000000 0.289890 10.297041\nNa Li Fe P C O\n8 4 4 4 4 28\ndirect\n0.501171 0.083354 0.880160 Na\n0.498829 0.083354 0.380160 Na\n0.249404 0.261725 0.626528 Na\n0.750596 0.261725 0.126528 Na\n0.752183 0.739014 0.874127 Na\n0.249355 0.737958 0.874677 Na\n0.750645 0.737958 0.374677 Na\n0.247817 0.739014 0.374127 Na\n0.740542 0.273339 0.622593 Li\n0.259458 0.273339 0.122593 Li\n0.992100 0.915755 0.625540 Li\n0.007900 0.915755 0.125540 Li\n0.002219 0.348947 0.891801 Fe\n0.997781 0.348947 0.391801 Fe\n0.498936 0.648373 0.609503 Fe\n0.501064 0.648373 0.109503 Fe\n0.505279 0.411263 0.852951 P\n0.494721 0.411263 0.352951 P\n0.994072 0.587096 0.649994 P\n0.005928 0.587096 0.149994 P\n0.998102 0.053257 0.860892 C\n0.001898 0.053257 0.360892 C\n0.508440 0.946788 0.634380 C\n0.491560 0.946788 0.134380 C\n0.526790 0.090989 0.639760 O\n0.473210 0.090989 0.139760 O\n0.999983 0.094477 0.981150 O\n0.000017 0.094477 0.481150 O\n0.994239 0.154410 0.766252 O\n0.005761 0.154410 0.266252 O\n0.315823 0.315764 0.893162 O\n0.691792 0.316536 0.897975 O\n0.308208 0.316536 0.397975 O\n0.684177 0.315764 0.393162 O\n0.514070 0.430750 0.701500 O\n0.978833 0.433646 0.584393 O\n0.485930 0.430750 0.201500 O\n0.021167 0.433646 0.084393 O\n0.501053 0.565339 0.916543 O\n0.998615 0.561842 0.800060 O\n0.498947 0.565339 0.416543 O\n0.001385 0.561842 0.300060 O\n0.812099 0.692528 0.613019 O\n0.184975 0.679652 0.607410 O\n0.815025 0.679652 0.107410 O\n0.187901 0.692528 0.113019 O\n0.497941 0.863350 0.740644 O\n0.502059 0.863350 0.240644 O\n0.499195 0.880982 0.523231 O\n0.500805 0.880982 0.023231 O\n0.000597 0.912864 0.831755 O\n0.999403 0.912864 0.331755 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.8863281382113213,
"density_atomic": 0.08567505752146695,
"volume": 606.9444422254488,
"volume_molar": 7.029047816502578,
"formula_full": "Na8 Li4 Fe4 P4 C4 O28",
"formula_reduced": "Na2LiFePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -368.20369166,
"energy_per_atom": -7.080840224230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.94369166,
"band_gap": 3.6297,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0002049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.074000Z",
"spacegroup": 7
}
]
}