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=12180",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=12178",
"results": [
{
"id": "mp-756880",
"created_at": "2022-09-04T14:39:18.010153Z",
"structure_string": "K2 Ce2 P2 C2 O14\n1.0\n7.092321 0.000000 0.000000\n0.000000 5.818369 0.000000\n0.000000 0.086244 10.193922\nK Ce P C O\n2 2 2 2 14\ndirect\n0.543098 0.750984 0.781193 K\n0.043098 0.249016 0.218807 K\n0.225037 0.218664 0.650258 Ce\n0.725037 0.781336 0.349742 Ce\n0.732778 0.281243 0.564641 P\n0.232778 0.718757 0.435359 P\n0.267599 0.274428 0.915888 C\n0.767599 0.725572 0.084112 C\n0.776849 0.694191 0.964630 O\n0.261578 0.069253 0.858256 O\n0.260927 0.446279 0.826541 O\n0.908980 0.230189 0.650228 O\n0.552409 0.217398 0.642588 O\n0.245600 0.863248 0.563530 O\n0.727296 0.541874 0.527217 O\n0.227296 0.458126 0.472783 O\n0.745600 0.136752 0.436470 O\n0.052409 0.782602 0.357412 O\n0.408980 0.769811 0.349772 O\n0.760927 0.553721 0.173459 O\n0.761578 0.930747 0.141744 O\n0.276849 0.305809 0.035370 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Ce",
"P",
"C",
"O"
],
"chemical_system": "C-Ce-K-O-P",
"density": 2.6384418161674676,
"density_atomic": 0.052298800752100805,
"volume": 420.65974140174285,
"volume_molar": 11.514873521756794,
"formula_full": "K2 Ce2 P2 C2 O14",
"formula_reduced": "KCePCO7",
"formula_anonymous": "ABCDE7",
"energy": -173.5748892,
"energy_per_atom": -7.889767690909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.9568892,
"band_gap": 1.1836,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.22e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.683000Z",
"spacegroup": 4
},
{
"id": "mp-1224537",
"created_at": "2022-09-04T14:39:17.502665Z",
"structure_string": "Gd2 Ti2 Cd2 Sb2 O14\n1.0\n-3.609979 3.739043 5.150503\n3.609979 -3.739043 5.150503\n3.609979 3.739043 -5.150503\nGd Ti Cd Sb O\n2 2 2 2 14\ndirect\n0.500000 0.000000 0.500000 Gd\n0.000000 0.000000 0.000000 Gd\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.926852 0.176852 0.750000 O\n0.328395 0.578395 0.750000 O\n0.934775 0.581705 0.760937 O\n0.320768 0.173838 0.739063 O\n0.934775 0.173838 0.353070 O\n0.320768 0.581705 0.146930 O\n0.073148 0.823148 0.250000 O\n0.671605 0.421605 0.250000 O\n0.065225 0.418295 0.239063 O\n0.679232 0.826162 0.260937 O\n0.065225 0.826162 0.646930 O\n0.679232 0.418295 0.853070 O\n0.625545 0.875545 0.750000 O\n0.374455 0.124455 0.250000 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Gd",
"Ti",
"Cd",
"Sb",
"O"
],
"chemical_system": "Cd-Gd-O-Sb-Ti",
"density": 6.583844312723059,
"density_atomic": 0.07911301026355219,
"volume": 278.0832119358189,
"volume_molar": 7.612073842138243,
"formula_full": "Gd2 Ti2 Cd2 Sb2 O14",
"formula_reduced": "GdTiCdSbO7",
"formula_anonymous": "ABCDE7",
"energy": -184.6078163,
"energy_per_atom": -8.391264377272726,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.9898163,
"band_gap": 2.5972,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.789000Z",
"spacegroup": 74
},
{
"id": "mp-767556",
"created_at": "2022-09-04T14:39:27.480495Z",
"structure_string": "Na2 Ti2 P2 C2 O14\n1.0\n6.418726 0.000000 0.000000\n0.000000 5.496138 0.000000\n0.000000 0.537073 9.117976\nNa Ti P C O\n2 2 2 2 14\ndirect\n0.505514 0.770313 0.786859 Na\n0.005514 0.229687 0.213141 Na\n0.233622 0.211513 0.658378 Ti\n0.733622 0.788487 0.341622 Ti\n0.741688 0.267001 0.555134 P\n0.241688 0.732999 0.444866 P\n0.261664 0.279331 0.920065 C\n0.761664 0.720669 0.079935 C\n0.753976 0.685309 0.948839 O\n0.256110 0.061538 0.861070 O\n0.270031 0.453321 0.811147 O\n0.936346 0.213991 0.652520 O\n0.550456 0.197127 0.648434 O\n0.255019 0.883983 0.582585 O\n0.737726 0.541906 0.503620 O\n0.237726 0.458094 0.496380 O\n0.755019 0.116017 0.417415 O\n0.050456 0.802873 0.351566 O\n0.436346 0.786009 0.347480 O\n0.770031 0.546679 0.188853 O\n0.756110 0.938462 0.138930 O\n0.253976 0.314691 0.051161 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Ti",
"P",
"C",
"O"
],
"chemical_system": "C-Na-O-P-Ti",
"density": 2.331682100609357,
"density_atomic": 0.06839396319097771,
"volume": 321.6658163026611,
"volume_molar": 8.805076470249674,
"formula_full": "Na2 Ti2 P2 C2 O14",
"formula_reduced": "NaTiPCO7",
"formula_anonymous": "ABCDE7",
"energy": -175.11732339,
"energy_per_atom": -7.9598783359090906,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.49932339,
"band_gap": 2.6902,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002351,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.463000Z",
"spacegroup": 4
},
{
"id": "mp-779101",
"created_at": "2022-09-04T14:46:24.401269Z",
"structure_string": "Li2 Fe2 P2 C2 O14\n1.0\n6.430133 0.000000 0.000000\n0.000000 5.202948 0.000000\n0.000000 0.864404 8.410943\nLi Fe P C O\n2 2 2 2 14\ndirect\n0.250000 0.771757 0.111507 Li\n0.750000 0.228243 0.888493 Li\n0.750000 0.800589 0.334090 Fe\n0.250000 0.199411 0.665910 Fe\n0.250000 0.734894 0.423639 P\n0.750000 0.265106 0.576361 P\n0.750000 0.702457 0.044096 C\n0.250000 0.297543 0.955904 C\n0.750000 0.943496 0.068959 O\n0.250000 0.385291 0.089516 O\n0.750000 0.539346 0.172331 O\n0.062550 0.800529 0.310547 O\n0.437450 0.800529 0.310547 O\n0.750000 0.117351 0.428058 O\n0.250000 0.443362 0.481173 O\n0.750000 0.556638 0.518827 O\n0.250000 0.882649 0.571942 O\n0.562550 0.199471 0.689453 O\n0.937450 0.199471 0.689453 O\n0.250000 0.460654 0.827669 O\n0.750000 0.614709 0.910484 O\n0.250000 0.056504 0.931041 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.570132766210754,
"density_atomic": 0.07818231928366345,
"volume": 281.3935452615435,
"volume_molar": 7.702688811456574,
"formula_full": "Li2 Fe2 P2 C2 O14",
"formula_reduced": "LiFePCO7",
"formula_anonymous": "ABCDE7",
"energy": -164.82146627999998,
"energy_per_atom": -7.49188483090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.69146628,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0002792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.913000Z",
"spacegroup": 11
},
{
"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
},
{
"id": "mp-768198",
"created_at": "2022-09-04T14:47:01.370739Z",
"structure_string": "Li2 Ce2 P2 C2 O14\n1.0\n7.000202 0.000000 0.000000\n0.000000 5.226608 0.000000\n0.000000 0.548165 9.123653\nLi Ce P C O\n2 2 2 2 14\ndirect\n0.505406 0.759725 0.802751 Li\n0.005406 0.240275 0.197249 Li\n0.238674 0.219934 0.657497 Ce\n0.738674 0.780066 0.342503 Ce\n0.740613 0.277596 0.580215 P\n0.240613 0.722404 0.419785 P\n0.265025 0.273797 0.950681 C\n0.765025 0.726203 0.049319 C\n0.717457 0.694834 0.921562 O\n0.270800 0.046624 0.891835 O\n0.303698 0.465221 0.851513 O\n0.921922 0.211717 0.670485 O\n0.564361 0.144061 0.651752 O\n0.264624 0.806595 0.580686 O\n0.709573 0.573449 0.566811 O\n0.209573 0.426551 0.433189 O\n0.764624 0.193405 0.419314 O\n0.064361 0.855939 0.348248 O\n0.421922 0.788283 0.329515 O\n0.803698 0.534779 0.148487 O\n0.770800 0.953376 0.108165 O\n0.217457 0.305166 0.078438 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Ce",
"P",
"C",
"O"
],
"chemical_system": "C-Ce-Li-O-P",
"density": 3.0049714988919214,
"density_atomic": 0.0659057672414139,
"volume": 333.80993683623524,
"volume_molar": 9.137501939611445,
"formula_full": "Li2 Ce2 P2 C2 O14",
"formula_reduced": "LiCePCO7",
"formula_anonymous": "ABCDE7",
"energy": -174.43893304,
"energy_per_atom": -7.929042410909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.82093304,
"band_gap": 1.6015,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.216000Z",
"spacegroup": 4
},
{
"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-1178159",
"created_at": "2022-09-04T14:48:00.633754Z",
"structure_string": "K2 Cr2 P2 C2 O14\n1.0\n10.424134 0.004888 -0.125316\n0.003005 6.258439 -0.001274\n0.175755 -0.001011 5.258706\nK Cr P C O\n2 2 2 2 14\ndirect\n0.210302 0.382456 0.235188 K\n0.789692 0.881950 0.764532 K\n0.358098 0.771726 0.780366 Cr\n0.641899 0.270656 0.219771 Cr\n0.442612 0.267369 0.719523 P\n0.557336 0.766824 0.280658 P\n0.132436 0.753223 0.707196 C\n0.867635 0.252885 0.292632 C\n0.982502 0.236941 0.335779 O\n0.185266 0.762505 0.935315 O\n0.226899 0.759595 0.527324 O\n0.351386 0.074232 0.774801 O\n0.353229 0.460936 0.778006 O\n0.440876 0.762902 0.107208 O\n0.482327 0.269153 0.435793 O\n0.517676 0.769334 0.564428 O\n0.559019 0.262545 0.893066 O\n0.646978 0.959879 0.222132 O\n0.648290 0.573146 0.225480 O\n0.773309 0.259111 0.472727 O\n0.814564 0.261633 0.064620 O\n0.017670 0.736696 0.663455 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Cr",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-K-O-P",
"density": 2.3811499588279674,
"density_atomic": 0.06410079819780168,
"volume": 343.2094547732868,
"volume_molar": 9.394798394579942,
"formula_full": "K2 Cr2 P2 C2 O14",
"formula_reduced": "KCrPCO7",
"formula_anonymous": "ABCDE7",
"energy": -169.6196946,
"energy_per_atom": -7.709986118181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.0036946,
"band_gap": 0.8471,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9993644,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.429000Z",
"spacegroup": 4
},
{
"id": "mp-753649",
"created_at": "2022-09-04T14:41:35.212707Z",
"structure_string": "Li2 Zr2 P2 C2 O14\n1.0\n6.630930 0.000000 0.000000\n0.000000 5.682707 0.000000\n0.000000 0.250606 8.895712\nLi Zr P C O\n2 2 2 2 14\ndirect\n0.432383 0.745871 0.843559 Li\n0.932383 0.254129 0.156441 Li\n0.254638 0.203927 0.658376 Zr\n0.754638 0.796073 0.341624 Zr\n0.758233 0.278641 0.551826 P\n0.258233 0.721359 0.448174 P\n0.256052 0.261646 0.947550 C\n0.756052 0.738354 0.052450 C\n0.706657 0.705985 0.921181 O\n0.273607 0.051430 0.884598 O\n0.285347 0.436305 0.843658 O\n0.942348 0.213792 0.650327 O\n0.568039 0.197793 0.636249 O\n0.273548 0.849142 0.600792 O\n0.751296 0.546140 0.516843 O\n0.251296 0.453860 0.483157 O\n0.773548 0.150858 0.399208 O\n0.068039 0.802207 0.363751 O\n0.442348 0.786208 0.349673 O\n0.785347 0.563695 0.156342 O\n0.773607 0.948570 0.115402 O\n0.206657 0.294015 0.078819 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Zr",
"P",
"C",
"O"
],
"chemical_system": "C-Li-O-P-Zr",
"density": 2.5080631923004297,
"density_atomic": 0.0656314892539861,
"volume": 335.20494887541867,
"volume_molar": 9.175688116256248,
"formula_full": "Li2 Zr2 P2 C2 O14",
"formula_reduced": "LiZrPCO7",
"formula_anonymous": "ABCDE7",
"energy": -180.06122564999998,
"energy_per_atom": -8.18460116590909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.44322565,
"band_gap": 4.1552,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013718,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.641000Z",
"spacegroup": 4
},
{
"id": "mp-768143",
"created_at": "2022-09-04T14:42:09.455748Z",
"structure_string": "Na2 Ge2 P2 C2 O14\n1.0\n6.320792 0.000000 0.000000\n0.000000 5.130517 0.000000\n0.000000 0.419691 8.974418\nNa Ge P C O\n2 2 2 2 14\ndirect\n0.522540 0.762392 0.775026 Na\n0.022540 0.237608 0.224974 Na\n0.235334 0.216585 0.660956 Ge\n0.735334 0.783415 0.339044 Ge\n0.744816 0.272943 0.564754 P\n0.244816 0.727057 0.435246 P\n0.256261 0.275690 0.920063 C\n0.756261 0.724310 0.079937 C\n0.759419 0.690016 0.945636 O\n0.251089 0.045054 0.855748 O\n0.255399 0.468178 0.811284 O\n0.937090 0.212857 0.665613 O\n0.550229 0.202436 0.661197 O\n0.253135 0.881752 0.579316 O\n0.736840 0.572171 0.518496 O\n0.236840 0.427829 0.481504 O\n0.753135 0.118248 0.420684 O\n0.050229 0.797564 0.338803 O\n0.437090 0.787143 0.334387 O\n0.755399 0.531822 0.188716 O\n0.751089 0.954946 0.144252 O\n0.259419 0.309984 0.054364 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Ge",
"P",
"C",
"O"
],
"chemical_system": "C-Ge-Na-O-P",
"density": 2.859819479457906,
"density_atomic": 0.07559337871920473,
"volume": 291.03078037720826,
"volume_molar": 7.966492386019063,
"formula_full": "Na2 Ge2 P2 C2 O14",
"formula_reduced": "NaGePCO7",
"formula_anonymous": "ABCDE7",
"energy": -159.09191302,
"energy_per_atom": -7.231450591818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.47391302,
"band_gap": 3.2699,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.72e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.227000Z",
"spacegroup": 4
},
{
"id": "mp-769633",
"created_at": "2022-09-04T14:42:13.381568Z",
"structure_string": "Na2 Fe2 P2 C2 O14\n1.0\n9.212029 0.000000 -0.024986\n0.000000 6.448095 0.000000\n0.213354 0.000000 5.277533\nNa Fe P C O\n2 2 2 2 14\ndirect\n0.240377 0.473238 0.236328 Na\n0.759623 0.973238 0.763672 Na\n0.355884 0.765578 0.789152 Fe\n0.644116 0.265578 0.210848 Fe\n0.429576 0.256623 0.723196 P\n0.570424 0.756623 0.276804 P\n0.082177 0.744032 0.725510 C\n0.917823 0.244032 0.274490 C\n0.051793 0.244278 0.309139 O\n0.136550 0.747987 0.948246 O\n0.179055 0.741597 0.539600 O\n0.335013 0.064865 0.783051 O\n0.338196 0.449577 0.797470 O\n0.427168 0.745595 0.131376 O\n0.470106 0.264482 0.432869 O\n0.529894 0.764482 0.567131 O\n0.572832 0.245595 0.868624 O\n0.661804 0.949577 0.202530 O\n0.664987 0.564865 0.216949 O\n0.820945 0.241597 0.460400 O\n0.863450 0.247987 0.051754 O\n0.948207 0.744278 0.690861 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Na-O-P",
"density": 2.476773092616324,
"density_atomic": 0.07017095406398262,
"volume": 313.52003536876765,
"volume_molar": 8.58209901850408,
"formula_full": "Na2 Fe2 P2 C2 O14",
"formula_reduced": "NaFePCO7",
"formula_anonymous": "ABCDE7",
"energy": -163.65978907,
"energy_per_atom": -7.439081321363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.52978907,
"band_gap": 0.0690999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9993664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.672000Z",
"spacegroup": 4
},
{
"id": "mp-768072",
"created_at": "2022-09-04T14:41:17.747286Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n6.231935 0.000000 0.000000\n0.000000 9.204082 0.000000\n0.000000 0.481639 10.489264\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.461557 0.237682 0.621457 Na\n0.038443 0.237682 0.121457 Na\n0.961557 0.762318 0.878543 Na\n0.538443 0.762318 0.378543 Na\n0.746049 0.344522 0.891640 Mn\n0.753951 0.344522 0.391640 Mn\n0.246049 0.655478 0.608360 Mn\n0.253951 0.655478 0.108360 Mn\n0.248498 0.435076 0.861675 P\n0.251502 0.435076 0.361675 P\n0.748498 0.564924 0.638325 P\n0.751502 0.564924 0.138325 P\n0.746256 0.084547 0.863897 C\n0.753744 0.084547 0.363897 C\n0.246256 0.915453 0.636103 C\n0.253744 0.915453 0.136103 C\n0.242573 0.047153 0.652306 O\n0.257427 0.047153 0.152306 O\n0.755467 0.145608 0.974899 O\n0.744533 0.145608 0.474899 O\n0.740395 0.186685 0.770134 O\n0.759605 0.186685 0.270134 O\n0.055322 0.334837 0.898104 O\n0.440958 0.332914 0.891323 O\n0.059042 0.332914 0.391323 O\n0.444678 0.334837 0.398104 O\n0.248766 0.477451 0.716613 O\n0.747008 0.426113 0.562732 O\n0.251234 0.477451 0.216613 O\n0.752992 0.426113 0.062732 O\n0.247008 0.573887 0.937268 O\n0.748766 0.522549 0.783387 O\n0.252992 0.573887 0.437268 O\n0.751234 0.522549 0.283387 O\n0.555322 0.665163 0.601896 O\n0.940958 0.667086 0.608677 O\n0.559042 0.667086 0.108677 O\n0.944678 0.665163 0.101896 O\n0.240395 0.813315 0.729866 O\n0.259605 0.813315 0.229866 O\n0.255467 0.854392 0.525101 O\n0.244533 0.854392 0.025101 O\n0.742573 0.952847 0.847694 O\n0.757427 0.952847 0.347694 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.5712554596797768,
"density_atomic": 0.07313146378114656,
"volume": 601.6562191572499,
"volume_molar": 8.234678274759927,
"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -334.77349461,
"energy_per_atom": -7.6084885138636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.86549461,
"band_gap": 0.9575,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0004735,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.403000Z",
"spacegroup": 14
}
]
}