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=-total_magnetization&page=118",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=116",
"results": [
{
"id": "mp-1095519",
"created_at": "2022-09-04T14:39:14.212307Z",
"structure_string": "Eu8 In4\n1.0\n5.481475 0.000000 0.000000\n0.000000 7.313859 0.000000\n0.000000 0.000000 10.206128\nEu In\n8 4\ndirect\n0.250000 0.029866 0.297726 Eu\n0.250000 0.529866 0.202274 Eu\n0.750000 0.970134 0.702274 Eu\n0.750000 0.470134 0.797726 Eu\n0.250000 0.178988 0.929708 Eu\n0.250000 0.678988 0.570292 Eu\n0.750000 0.821012 0.070292 Eu\n0.750000 0.321012 0.429708 Eu\n0.250000 0.223196 0.606421 In\n0.250000 0.723196 0.893579 In\n0.750000 0.776804 0.393579 In\n0.750000 0.276804 0.106421 In\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Eu",
"In"
],
"chemical_system": "Eu-In",
"density": 6.797586274700077,
"density_atomic": 0.02932757904932907,
"volume": 409.1711756983407,
"volume_molar": 20.53405345825082,
"formula_full": "Eu8 In4",
"formula_reduced": "Eu2In",
"formula_anonymous": "AB2",
"energy": -97.25823764999998,
"energy_per_atom": -8.1048531375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.25823764999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.2647423,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.508000Z",
"spacegroup": 62
},
{
"id": "mp-1222233",
"created_at": "2022-09-04T14:39:59.134975Z",
"structure_string": "Mn23 As16\n1.0\n6.719001 0.000000 0.000000\n-1.807143 6.777762 0.000000\n-1.726657 -2.275850 12.532300\nMn As\n23 16\ndirect\n0.135546 0.932937 0.596902 Mn\n0.130088 0.432237 0.592632 Mn\n0.870520 0.068122 0.407817 Mn\n0.870243 0.568289 0.408768 Mn\n0.141381 0.227250 0.767061 Mn\n0.138740 0.726510 0.767080 Mn\n0.854877 0.769645 0.232217 Mn\n0.853969 0.272957 0.230759 Mn\n0.788604 0.877800 0.719984 Mn\n0.790964 0.379374 0.720045 Mn\n0.223916 0.125793 0.282690 Mn\n0.222734 0.626149 0.283244 Mn\n0.495462 0.001450 0.510296 Mn\n0.496864 0.498390 0.503579 Mn\n0.570769 0.381032 0.902478 Mn\n0.569822 0.855805 0.904185 Mn\n0.422011 0.626682 0.082535 Mn\n0.424740 0.129211 0.087529 Mn\n0.004361 0.501822 0.999539 Mn\n0.002613 0.999895 0.998858 Mn\n0.475835 0.057154 0.752408 Mn\n0.523186 0.443590 0.245780 Mn\n0.523829 0.940004 0.244967 Mn\n0.130022 0.882828 0.405659 As\n0.127068 0.381962 0.403077 As\n0.870744 0.116879 0.596423 As\n0.868531 0.618602 0.596988 As\n0.596866 0.743553 0.375556 As\n0.596953 0.241147 0.374692 As\n0.408409 0.273417 0.636776 As\n0.407292 0.748854 0.637566 As\n0.825377 0.172707 0.864468 As\n0.826653 0.671972 0.863596 As\n0.174521 0.826138 0.133709 As\n0.175000 0.329076 0.133956 As\n0.297185 0.048085 0.898402 As\n0.290266 0.546273 0.891340 As\n0.704158 0.949100 0.096757 As\n0.701304 0.451702 0.095824 As\n",
"nsites": 39,
"nelements": 2,
"elements": [
"Mn",
"As"
],
"chemical_system": "As-Mn",
"density": 7.164269249159892,
"density_atomic": 0.06833493791354733,
"volume": 570.7183059029061,
"volume_molar": 8.81268198065651,
"formula_full": "Mn23 As16",
"formula_reduced": "Mn23As16",
"formula_anonymous": "A16B23",
"energy": -290.81003607,
"energy_per_atom": -7.456667591538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.81003607,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.019253,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.059000Z",
"spacegroup": 1
},
{
"id": "mp-767370",
"created_at": "2022-09-04T14:43:57.192391Z",
"structure_string": "Li8 Ti4 Mn6 Fe8 O36\n1.0\n2.935200 0.000000 0.000000\n0.000000 8.997828 0.000000\n0.000000 0.000000 25.460821\nLi Ti Mn Fe O\n8 4 6 8 36\ndirect\n0.000000 0.193112 0.989227 Li\n0.000000 0.197569 0.205029 Li\n0.000000 0.302431 0.705029 Li\n0.000000 0.306888 0.489227 Li\n0.000000 0.693112 0.510773 Li\n0.000000 0.697569 0.294971 Li\n0.000000 0.802431 0.794971 Li\n0.000000 0.806888 0.010773 Li\n0.000000 0.002941 0.101867 Ti\n0.000000 0.497059 0.601867 Ti\n0.000000 0.502941 0.398133 Ti\n0.000000 0.997059 0.898133 Ti\n0.000000 0.000000 0.500000 Mn\n0.500000 0.146223 0.807235 Mn\n0.500000 0.353777 0.307235 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.646223 0.692765 Mn\n0.500000 0.853777 0.192765 Mn\n0.000000 0.020691 0.304106 Fe\n0.500000 0.138898 0.589030 Fe\n0.500000 0.361102 0.089030 Fe\n0.000000 0.479309 0.804106 Fe\n0.000000 0.520691 0.195894 Fe\n0.500000 0.638898 0.910970 Fe\n0.500000 0.861102 0.410970 Fe\n0.000000 0.979309 0.695894 Fe\n0.000000 0.003308 0.424938 O\n0.000000 0.996692 0.575062 O\n0.500000 0.062733 0.940786 O\n0.500000 0.046391 0.158346 O\n0.500000 0.101987 0.665919 O\n0.000000 0.096594 0.760401 O\n0.500000 0.144550 0.504998 O\n0.500000 0.154749 0.278322 O\n0.000000 0.192646 0.853494 O\n0.000000 0.203059 0.084058 O\n0.000000 0.296941 0.584058 O\n0.000000 0.307354 0.353494 O\n0.500000 0.345251 0.778322 O\n0.500000 0.355450 0.004998 O\n0.000000 0.403406 0.260401 O\n0.500000 0.398013 0.165919 O\n0.500000 0.453609 0.658346 O\n0.500000 0.437267 0.440786 O\n0.000000 0.503308 0.075062 O\n0.000000 0.496692 0.924938 O\n0.500000 0.562733 0.559214 O\n0.500000 0.546391 0.341654 O\n0.500000 0.601987 0.834081 O\n0.000000 0.596594 0.739599 O\n0.500000 0.644550 0.995002 O\n0.500000 0.654749 0.221678 O\n0.000000 0.692646 0.646506 O\n0.000000 0.703059 0.415942 O\n0.000000 0.796941 0.915942 O\n0.000000 0.807354 0.146506 O\n0.500000 0.845251 0.721678 O\n0.500000 0.855450 0.495002 O\n0.000000 0.903406 0.239599 O\n0.500000 0.898013 0.334081 O\n0.500000 0.953609 0.841654 O\n0.500000 0.937267 0.059214 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O-Ti",
"density": 3.9495558832981685,
"density_atomic": 0.09220275546192956,
"volume": 672.4310969816921,
"volume_molar": 6.531410834556389,
"formula_full": "Li8 Ti4 Mn6 Fe8 O36",
"formula_reduced": "Li4Ti2Mn3(Fe2O9)2",
"formula_anonymous": "A2B3C4D4E18",
"energy": -482.40921472,
"energy_per_atom": -7.780793785806452,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -429.62121472,
"band_gap": 0.5619000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.008479,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.820000Z",
"spacegroup": 55
},
{
"id": "mp-759201",
"created_at": "2022-09-04T14:46:19.412900Z",
"structure_string": "Fe12 O12 F12\n1.0\n9.422299 -0.055430 0.000000\n-0.082239 14.131746 0.000000\n0.000000 0.000000 3.035562\nFe O F\n12 12 12\ndirect\n0.011393 0.001819 0.000000 Fe\n0.991336 0.343976 0.000000 Fe\n0.022219 0.657999 0.000000 Fe\n0.210420 0.179068 0.500000 Fe\n0.231688 0.493384 0.500000 Fe\n0.295750 0.826978 0.500000 Fe\n0.517434 0.331427 0.000000 Fe\n0.492319 0.004974 0.000000 Fe\n0.517056 0.662949 0.000000 Fe\n0.724847 0.163075 0.500000 Fe\n0.736985 0.493460 0.500000 Fe\n0.739582 0.820950 0.500000 Fe\n0.078002 0.278756 0.500000 O\n0.109346 0.604702 0.500000 O\n0.141519 0.107757 0.000000 O\n0.138595 0.433133 0.000000 O\n0.361039 0.898036 0.000000 O\n0.421997 0.724005 0.500000 O\n0.592058 0.268128 0.500000 O\n0.601109 0.600876 0.500000 O\n0.646364 0.098453 0.000000 O\n0.652201 0.437679 0.000000 O\n0.655980 0.758300 0.000000 O\n0.898526 0.400017 0.500000 O\n0.101280 0.928835 0.500000 F\n0.162512 0.769246 0.000000 F\n0.336229 0.241232 0.000000 F\n0.358987 0.562144 0.000000 F\n0.389879 0.074780 0.500000 F\n0.397302 0.400055 0.500000 F\n0.607069 0.933064 0.500000 F\n0.846621 0.233516 0.000000 F\n0.851664 0.897307 0.000000 F\n0.850591 0.571212 0.000000 F\n0.895426 0.062075 0.500000 F\n0.914676 0.736634 0.500000 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.4786170251371535,
"density_atomic": 0.08906879090504205,
"volume": 404.18197703368725,
"volume_molar": 6.7612243287554215,
"formula_full": "Fe12 O12 F12",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -255.12901926,
"energy_per_atom": -7.086917201666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.26901926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.0084165,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.880000Z",
"spacegroup": 6
},
{
"id": "mp-769550",
"created_at": "2022-09-04T14:39:12.582607Z",
"structure_string": "Li4 Mn10 Fe4 O24\n1.0\n4.226096 4.229947 0.000000\n-4.226096 4.229947 0.000000\n0.000000 4.174491 13.043167\nLi Mn Fe O\n4 10 4 24\ndirect\n0.036832 0.293364 0.914769 Li\n0.628613 0.362361 0.754078 Li\n0.293364 0.036832 0.414769 Li\n0.362361 0.628613 0.254078 Li\n0.492822 0.499652 0.003670 Mn\n0.334867 0.834378 0.832358 Mn\n0.833267 0.834442 0.833653 Mn\n0.167406 0.168931 0.661556 Mn\n0.170696 0.661994 0.663989 Mn\n0.499652 0.492822 0.503670 Mn\n0.834442 0.833267 0.333653 Mn\n0.834378 0.334867 0.332358 Mn\n0.661994 0.170696 0.163989 Mn\n0.168931 0.167406 0.161556 Mn\n0.499020 0.007338 0.001287 Fe\n0.706477 0.966473 0.583574 Fe\n0.007338 0.499020 0.501287 Fe\n0.966473 0.706477 0.083574 Fe\n0.747293 0.770190 0.003602 O\n0.271473 0.743398 0.001266 O\n0.575503 0.047018 0.846486 O\n0.578120 0.607760 0.847694 O\n0.095206 0.063860 0.814186 O\n0.091962 0.622889 0.816653 O\n0.390085 0.917224 0.661305 O\n0.924317 0.940868 0.666208 O\n0.406647 0.386378 0.655293 O\n0.956856 0.413798 0.661754 O\n0.224679 0.246405 0.513823 O\n0.257805 0.710251 0.512212 O\n0.770190 0.747293 0.503602 O\n0.743398 0.271473 0.501266 O\n0.047018 0.575503 0.346486 O\n0.607760 0.578120 0.347694 O\n0.622889 0.091962 0.316653 O\n0.063860 0.095206 0.314186 O\n0.917224 0.390085 0.161305 O\n0.940868 0.924317 0.166208 O\n0.386378 0.406647 0.155293 O\n0.413798 0.956856 0.161754 O\n0.710251 0.257805 0.012212 O\n0.246405 0.224679 0.013823 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.2179411176216375,
"density_atomic": 0.09006622406728128,
"volume": 466.3235350981868,
"volume_molar": 6.686347543004956,
"formula_full": "Li4 Mn10 Fe4 O24",
"formula_reduced": "Li2Mn5(FeO6)2",
"formula_anonymous": "A2B2C5D12",
"energy": -334.02240221,
"energy_per_atom": -7.952914338333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.83040221,
"band_gap": 0.2856000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.0060046,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.522000Z",
"spacegroup": 9
},
{
"id": "mp-777985",
"created_at": "2022-09-04T14:42:25.581056Z",
"structure_string": "Li10 Mn12 B12 O36\n1.0\n3.181730 14.339517 0.000000\n-3.181730 14.339517 0.000000\n0.000000 0.065953 8.258057\nLi Mn B O\n10 12 12 36\ndirect\n0.245635 0.245635 0.290727 Li\n0.745844 0.745844 0.289432 Li\n0.929870 0.929870 0.341596 Li\n0.074465 0.074465 0.367727 Li\n0.575074 0.575074 0.369566 Li\n0.495684 0.495684 0.790128 Li\n0.995857 0.995857 0.790387 Li\n0.179856 0.179856 0.841432 Li\n0.825058 0.825058 0.868460 Li\n0.324567 0.324567 0.868990 Li\n0.748463 0.252857 0.137570 Mn\n0.252857 0.748463 0.137570 Mn\n0.904590 0.410387 0.165978 Mn\n0.410387 0.904590 0.165978 Mn\n0.589576 0.094478 0.195498 Mn\n0.094477 0.589576 0.195498 Mn\n0.502684 0.998708 0.637581 Mn\n0.998708 0.502684 0.637581 Mn\n0.654047 0.160981 0.665813 Mn\n0.160981 0.654047 0.665813 Mn\n0.839244 0.344877 0.695518 Mn\n0.344877 0.839244 0.695518 Mn\n0.004759 0.497215 0.001677 B\n0.497215 0.004759 0.001677 B\n0.415831 0.415831 0.995577 B\n0.916710 0.916710 0.996547 B\n0.582197 0.582197 0.004038 B\n0.083007 0.083007 0.999985 B\n0.755511 0.246481 0.501818 B\n0.246481 0.755511 0.501818 B\n0.833078 0.833078 0.500267 B\n0.332029 0.332029 0.503691 B\n0.166464 0.166464 0.496033 B\n0.666105 0.666105 0.496201 B\n0.964920 0.964920 0.010492 O\n0.463892 0.463892 0.011471 O\n0.131475 0.131475 0.015086 O\n0.629710 0.629710 0.022084 O\n0.552732 0.552732 0.139767 O\n0.054408 0.054408 0.135727 O\n0.386136 0.386136 0.127456 O\n0.889473 0.889473 0.137026 O\n0.980753 0.479756 0.155972 O\n0.479756 0.980753 0.155972 O\n0.312907 0.312907 0.347825 O\n0.813791 0.813791 0.345235 O\n0.145534 0.145534 0.345136 O\n0.646779 0.646779 0.342215 O\n0.742235 0.205822 0.366035 O\n0.205822 0.742235 0.366035 O\n0.798776 0.300779 0.488952 O\n0.300779 0.798776 0.488952 O\n0.714299 0.714299 0.512418 O\n0.214565 0.214565 0.509482 O\n0.379595 0.379595 0.521684 O\n0.881477 0.881477 0.515515 O\n0.302573 0.302573 0.639001 O\n0.804453 0.804453 0.636388 O\n0.139269 0.139269 0.636757 O\n0.636436 0.636436 0.627863 O\n0.730699 0.229817 0.656055 O\n0.229817 0.730699 0.656055 O\n0.562919 0.562919 0.848548 O\n0.063835 0.063835 0.844633 O\n0.396296 0.396296 0.841765 O\n0.895965 0.895965 0.845457 O\n0.991518 0.456502 0.865937 O\n0.456502 0.991518 0.865937 O\n0.552416 0.047111 0.988876 O\n0.047111 0.552416 0.988876 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.160870288096112,
"density_atomic": 0.09289499637324264,
"volume": 753.538971235298,
"volume_molar": 6.48273964703508,
"formula_full": "Li10 Mn12 B12 O36",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -560.1267671100002,
"energy_per_atom": -8.001810958714287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -515.37876711,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.0045118,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.650000Z",
"spacegroup": 8
},
{
"id": "mp-782820",
"created_at": "2022-09-04T14:40:02.383889Z",
"structure_string": "Li10 Mn12 B12 O36\n1.0\n8.834752 0.000000 0.000000\n-2.808906 8.422696 0.000000\n-1.581158 -2.100671 10.097793\nLi Mn B O\n10 12 12 36\ndirect\n0.810299 0.097670 0.795391 Li\n0.466023 0.488765 0.768872 Li\n0.224157 0.234811 0.519987 Li\n0.832246 0.541289 0.554437 Li\n0.561639 0.839532 0.544667 Li\n0.591253 0.292068 0.309156 Li\n0.973747 0.985366 0.272807 Li\n0.343527 0.048357 0.065301 Li\n0.066881 0.348455 0.044811 Li\n0.718299 0.741701 0.020634 Li\n0.185692 0.164339 0.824862 Mn\n0.837756 0.484546 0.841084 Mn\n0.471254 0.851236 0.837639 Mn\n0.587067 0.224039 0.595818 Mn\n0.216256 0.601358 0.588552 Mn\n0.935707 0.923437 0.574275 Mn\n0.340088 0.952357 0.350403 Mn\n0.992507 0.350344 0.332165 Mn\n0.681738 0.679307 0.315771 Mn\n0.089499 0.729450 0.087082 Mn\n0.727490 0.106772 0.085469 Mn\n0.435277 0.429584 0.070857 Mn\n0.540432 0.210308 0.873127 B\n0.209417 0.532066 0.867557 B\n0.738493 0.749889 0.747663 B\n0.965535 0.293310 0.627259 B\n0.287168 0.949714 0.615922 B\n0.500020 0.500193 0.502179 B\n0.047926 0.711813 0.384574 B\n0.710340 0.042040 0.371911 B\n0.250304 0.232837 0.251151 B\n0.794887 0.465897 0.125321 B\n0.460753 0.801541 0.126138 B\n0.996639 0.007561 0.007415 B\n0.999672 0.126069 0.931533 O\n0.422357 0.200191 0.948353 O\n0.090519 0.532638 0.939672 O\n0.295843 0.428553 0.881384 O\n0.626799 0.103537 0.876911 O\n0.573886 0.324635 0.793315 O\n0.248983 0.639177 0.781810 O\n0.626799 0.717710 0.830809 O\n0.052798 0.190013 0.631506 O\n0.836856 0.277978 0.691330 O\n0.173876 0.954625 0.688870 O\n0.827425 0.650466 0.725636 O\n0.328086 0.058919 0.530281 O\n0.755654 0.882342 0.685132 O\n0.367733 0.836501 0.621930 O\n0.376477 0.464059 0.574947 O\n0.003348 0.417581 0.554258 O\n0.577687 0.016741 0.436812 O\n0.595827 0.401114 0.488612 O\n0.139324 0.610942 0.402651 O\n0.532393 0.633828 0.445915 O\n0.134251 0.204443 0.330943 O\n0.915407 0.698483 0.442201 O\n0.095117 0.829100 0.307716 O\n0.745377 0.165884 0.302847 O\n0.359932 0.148114 0.254673 O\n0.802123 0.942655 0.382246 O\n0.252926 0.341118 0.168862 O\n0.668939 0.451709 0.193449 O\n0.339553 0.796392 0.198867 O\n0.543825 0.693905 0.130051 O\n0.885348 0.362839 0.134354 O\n0.111292 0.933180 0.010337 O\n0.831755 0.582534 0.047631 O\n0.491151 0.915592 0.047181 O\n0.876254 0.966720 0.082637 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.169862612273143,
"density_atomic": 0.09315927229907174,
"volume": 751.4013181133178,
"volume_molar": 6.4643492927541955,
"formula_full": "Li10 Mn12 B12 O36",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -560.54727145,
"energy_per_atom": -8.007818163571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -515.79927145,
"band_gap": 0.4107999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.0043126,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.996000Z",
"spacegroup": 1
},
{
"id": "mp-849631",
"created_at": "2022-09-04T14:39:22.378586Z",
"structure_string": "Mn12 O2 F22\n1.0\n4.965771 0.000000 0.000000\n-0.134098 5.879320 0.000000\n-0.001405 -0.148249 16.215824\nMn O F\n12 2 22\ndirect\n0.985844 0.829652 0.406861 Mn\n0.986975 0.144234 0.249915 Mn\n0.982767 0.818981 0.088728 Mn\n0.002081 0.830595 0.750427 Mn\n0.996887 0.167050 0.581432 Mn\n0.003712 0.170901 0.922069 Mn\n0.492210 0.673312 0.581251 Mn\n0.495080 0.671016 0.918294 Mn\n0.530712 0.669812 0.247380 Mn\n0.502381 0.353396 0.089221 Mn\n0.504160 0.330826 0.414789 Mn\n0.505877 0.328543 0.750078 Mn\n0.781866 0.883834 0.298237 O\n0.704367 0.612971 0.144764 O\n0.766451 0.895993 0.641151 F\n0.778021 0.891431 0.976096 F\n0.773699 0.117881 0.138146 F\n0.765150 0.102080 0.471966 F\n0.774169 0.105983 0.809101 F\n0.743681 0.381838 0.307244 F\n0.735146 0.606152 0.472684 F\n0.729863 0.397004 0.638982 F\n0.730312 0.606024 0.809345 F\n0.721219 0.393896 0.976495 F\n0.255828 0.602875 0.027219 F\n0.264800 0.385726 0.202772 F\n0.304117 0.625702 0.352616 F\n0.270864 0.392642 0.523500 F\n0.267731 0.394342 0.859586 F\n0.271152 0.604125 0.692764 F\n0.232872 0.893817 0.193101 F\n0.217535 0.887128 0.519513 F\n0.219351 0.115625 0.358518 F\n0.239008 0.113465 0.033974 F\n0.231870 0.898388 0.861384 F\n0.232240 0.102764 0.690395 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.8905774284921577,
"density_atomic": 0.07604132788217303,
"volume": 473.4267667679665,
"volume_molar": 7.9195628584121796,
"formula_full": "Mn12 O2 F22",
"formula_reduced": "Mn6OF11",
"formula_anonymous": "AB6C11",
"energy": -264.01365759,
"energy_per_atom": -7.333712710833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.45965759,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.0030849,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.346000Z",
"spacegroup": 1
},
{
"id": "mp-893219",
"created_at": "2022-09-04T14:44:22.015758Z",
"structure_string": "Li10 Mn12 B12 O36\n1.0\n10.482861 0.000000 0.000000\n-1.373818 8.748362 0.000000\n-1.308258 -2.906949 8.201737\nLi Mn B O\n10 12 12 36\ndirect\n0.903328 0.185301 0.206985 Li\n0.185952 0.199072 0.897726 Li\n0.776382 0.482473 0.765428 Li\n0.152858 0.446406 0.455987 Li\n0.436290 0.451448 0.149867 Li\n0.406850 0.692560 0.708232 Li\n0.030626 0.733370 0.016148 Li\n0.666932 0.942857 0.963808 Li\n0.937766 0.961196 0.663473 Li\n0.276539 0.973800 0.251226 Li\n0.799576 0.190396 0.814286 Mn\n0.186955 0.160294 0.510457 Mn\n0.519002 0.162736 0.161823 Mn\n0.418501 0.404799 0.768843 Mn\n0.762116 0.417955 0.409676 Mn\n0.064351 0.432040 0.070993 Mn\n0.663109 0.654694 0.034296 Mn\n0.007443 0.667000 0.651539 Mn\n0.316820 0.682890 0.316443 Mn\n0.918273 0.896191 0.292748 Mn\n0.275604 0.910804 0.897091 Mn\n0.571234 0.926878 0.569954 Mn\n0.999938 0.000486 0.004212 B\n0.463588 0.128387 0.794588 B\n0.805159 0.123142 0.461817 B\n0.239939 0.248676 0.236484 B\n0.035901 0.366874 0.701480 B\n0.705977 0.370224 0.040525 B\n0.490771 0.501851 0.499429 B\n0.960494 0.626934 0.296939 B\n0.287160 0.624631 0.951535 B\n0.752149 0.752689 0.765540 B\n0.206851 0.873150 0.537601 B\n0.551445 0.883952 0.209410 B\n0.983333 0.076596 0.885945 O\n0.600019 0.066678 0.810055 O\n0.926453 0.050135 0.458041 O\n0.901163 0.002237 0.101471 O\n0.738079 0.109124 0.583648 O\n0.372935 0.111847 0.895887 O\n0.427279 0.203386 0.679905 O\n0.759125 0.199025 0.350487 O\n0.341506 0.161120 0.269316 O\n0.940048 0.355190 0.804731 O\n0.158521 0.297140 0.714070 O\n0.821709 0.290115 0.035431 O\n0.135922 0.267307 0.327203 O\n0.679951 0.455745 0.935869 O\n0.622600 0.361130 0.148984 O\n0.236823 0.316107 0.111623 O\n0.621023 0.442544 0.552506 O\n0.003797 0.450118 0.595502 O\n0.411867 0.554406 0.970498 O\n0.384429 0.513138 0.590177 O\n0.461046 0.549943 0.359075 O\n0.872765 0.614853 0.398568 O\n0.866443 0.672575 0.802768 O\n0.079682 0.555134 0.292917 O\n0.256071 0.700386 0.834603 O\n0.931007 0.716396 0.189935 O\n0.638869 0.757122 0.847408 O\n0.193531 0.619172 0.052489 O\n0.754195 0.829632 0.653850 O\n0.338494 0.812636 0.553654 O\n0.684831 0.823489 0.225228 O\n0.458419 0.871333 0.309186 O\n0.118267 0.870144 0.641987 O\n0.160630 0.939607 0.407881 O\n0.511399 0.954460 0.088897 O\n0.115123 0.920667 0.026798 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.166649384985829,
"density_atomic": 0.09306483857987563,
"volume": 752.1637717119172,
"volume_molar": 6.470908725459531,
"formula_full": "Li10 Mn12 B12 O36",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -538.06125348,
"energy_per_atom": -7.686589335428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -493.31325348,
"band_gap": 0.0916000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.0024541,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.574000Z",
"spacegroup": 1
},
{
"id": "mp-893087",
"created_at": "2022-09-04T14:47:07.180897Z",
"structure_string": "Li10 Mn12 B12 O36\n1.0\n10.434476 0.000000 0.000000\n-1.270020 8.787423 0.000000\n-1.338748 -3.017520 8.194826\nLi Mn B O\n10 12 12 36\ndirect\n0.189701 0.204609 0.902330 Li\n0.533977 0.231128 0.511235 Li\n0.775843 0.480013 0.765189 Li\n0.167754 0.445563 0.458711 Li\n0.438361 0.455333 0.160468 Li\n0.408747 0.690844 0.707932 Li\n0.026253 0.727193 0.014634 Li\n0.656473 0.934699 0.951643 Li\n0.933119 0.955189 0.651545 Li\n0.281701 0.979366 0.258299 Li\n0.814308 0.175138 0.835661 Mn\n0.162244 0.158916 0.515454 Mn\n0.528746 0.162361 0.148764 Mn\n0.412933 0.404182 0.775961 Mn\n0.783744 0.411448 0.398642 Mn\n0.064293 0.425725 0.076563 Mn\n0.659912 0.649597 0.047643 Mn\n0.007493 0.667835 0.649656 Mn\n0.318262 0.684229 0.320693 Mn\n0.910501 0.912918 0.270550 Mn\n0.272510 0.914531 0.893228 Mn\n0.564723 0.929143 0.570416 Mn\n0.459568 0.126873 0.789692 B\n0.790583 0.132443 0.467934 B\n0.261507 0.252337 0.250111 B\n0.034465 0.372741 0.706690 B\n0.712832 0.384078 0.050286 B\n0.499980 0.497821 0.499807 B\n0.952074 0.615426 0.288187 B\n0.289660 0.628089 0.957960 B\n0.749696 0.748849 0.767163 B\n0.205113 0.874679 0.534103 B\n0.539247 0.873862 0.198459 B\n0.003361 0.992585 0.992439 B\n0.000328 0.068467 0.873931 O\n0.577643 0.051646 0.799809 O\n0.909481 0.060328 0.467362 O\n0.704157 0.118616 0.571447 O\n0.373201 0.123089 0.896463 O\n0.426114 0.206685 0.675365 O\n0.751017 0.218190 0.360823 O\n0.373201 0.169191 0.282290 O\n0.947202 0.368494 0.809987 O\n0.163144 0.308670 0.722022 O\n0.826124 0.311130 0.045375 O\n0.172575 0.274364 0.349534 O\n0.671914 0.469719 0.941081 O\n0.244346 0.314868 0.117658 O\n0.632267 0.378070 0.163499 O\n0.623523 0.425053 0.535941 O\n0.996652 0.445742 0.582419 O\n0.422313 0.563188 0.983259 O\n0.404173 0.511388 0.598886 O\n0.860676 0.597349 0.389058 O\n0.467607 0.554085 0.366172 O\n0.865749 0.669057 0.795557 O\n0.084593 0.557799 0.301517 O\n0.904883 0.692284 0.170900 O\n0.254623 0.697153 0.834116 O\n0.640068 0.745327 0.851886 O\n0.197877 0.617754 0.057345 O\n0.747074 0.831138 0.658882 O\n0.331060 0.806551 0.548291 O\n0.660447 0.801133 0.203608 O\n0.456175 0.869949 0.306095 O\n0.114652 0.865646 0.637161 O\n0.888708 0.989663 0.066820 O\n0.168245 0.952369 0.417466 O\n0.508849 0.952819 0.084408 O\n0.123746 0.917363 0.033280 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.169862896093519,
"density_atomic": 0.0931592806402849,
"volume": 751.4012508350121,
"volume_molar": 6.464348713955014,
"formula_full": "Li10 Mn12 B12 O36",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -537.43446285,
"energy_per_atom": -7.67763518357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -492.68646285,
"band_gap": 0.2498,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.0013405,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.864000Z",
"spacegroup": 1
},
{
"id": "mp-1176448",
"created_at": "2022-09-04T14:47:17.039773Z",
"structure_string": "Mn12 O2 F22\n1.0\n5.233677 -0.061356 0.000000\n-0.061356 5.233677 0.000000\n0.000000 0.000000 15.713405\nMn O F\n12 2 22\ndirect\n0.000000 0.000000 0.003287 Mn\n0.000000 0.500000 0.173641 Mn\n0.000000 0.000000 0.338020 Mn\n0.000000 0.500000 0.499523 Mn\n0.000000 0.000000 0.667578 Mn\n0.000000 0.500000 0.835083 Mn\n0.500000 0.000000 0.173641 Mn\n0.500000 0.500000 0.002404 Mn\n0.500000 0.500000 0.666399 Mn\n0.500000 0.000000 0.499523 Mn\n0.500000 0.500000 0.322398 Mn\n0.500000 0.000000 0.835083 Mn\n0.304572 0.695428 0.247468 O\n0.695428 0.304572 0.247468 O\n0.199685 0.199685 0.244175 F\n0.230940 0.769060 0.087839 F\n0.236256 0.236256 0.578722 F\n0.234632 0.765368 0.418747 F\n0.235918 0.235918 0.915599 F\n0.237596 0.762404 0.751783 F\n0.266763 0.266763 0.084290 F\n0.262558 0.737442 0.584409 F\n0.263425 0.736575 0.919296 F\n0.261643 0.261643 0.748318 F\n0.271869 0.271869 0.411064 F\n0.736575 0.263425 0.919296 F\n0.737442 0.262558 0.584409 F\n0.733237 0.733237 0.084290 F\n0.728131 0.728131 0.411064 F\n0.738357 0.738357 0.748318 F\n0.765368 0.234632 0.418747 F\n0.769060 0.230940 0.087839 F\n0.762404 0.237596 0.751783 F\n0.763744 0.763744 0.578722 F\n0.764082 0.764082 0.915599 F\n0.800315 0.800315 0.244175 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.279986767373231,
"density_atomic": 0.08365233261411384,
"volume": 430.3526139081754,
"volume_molar": 7.199011159413795,
"formula_full": "Mn12 O2 F22",
"formula_reduced": "Mn6OF11",
"formula_anonymous": "AB6C11",
"energy": -261.6158357,
"energy_per_atom": -7.267106547222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.0618357,
"band_gap": 0.0466999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.0013208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.110000Z",
"spacegroup": 35
},
{
"id": "mp-764924",
"created_at": "2022-09-04T14:45:14.422234Z",
"structure_string": "Mn12 O2 F22\n1.0\n4.958350 0.000000 0.000000\n-0.004845 5.911642 0.000000\n-0.006614 -0.170480 16.215579\nMn O F\n12 2 22\ndirect\n0.995775 0.145172 0.583017 Mn\n0.992859 0.830836 0.750721 Mn\n0.970167 0.189712 0.910019 Mn\n0.999866 0.162386 0.250671 Mn\n0.985042 0.833567 0.423523 Mn\n0.011414 0.831834 0.077989 Mn\n0.505480 0.332362 0.418673 Mn\n0.502038 0.330126 0.083368 Mn\n0.501325 0.334728 0.750788 Mn\n0.505807 0.641089 0.912464 Mn\n0.527712 0.687499 0.579140 Mn\n0.498708 0.670785 0.251664 Mn\n0.793849 0.913703 0.533421 O\n0.699821 0.409311 0.861849 O\n0.778387 0.113459 0.692683 F\n0.763568 0.103920 0.358475 F\n0.786272 0.110774 0.025438 F\n0.758245 0.889685 0.861588 F\n0.773674 0.888454 0.190085 F\n0.717158 0.611753 0.692611 F\n0.745784 0.394064 0.529691 F\n0.732395 0.604300 0.360862 F\n0.729949 0.391911 0.193011 F\n0.721112 0.611457 0.022550 F\n0.262724 0.390960 0.974038 F\n0.265086 0.615872 0.808576 F\n0.257717 0.365311 0.638422 F\n0.289569 0.617692 0.474294 F\n0.271406 0.607172 0.139573 F\n0.275214 0.388760 0.307129 F\n0.211619 0.115575 0.805550 F\n0.229166 0.121835 0.478151 F\n0.233687 0.885293 0.642640 F\n0.252191 0.868979 0.965413 F\n0.234453 0.101807 0.139507 F\n0.220762 0.887856 0.312409 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.875155243851204,
"density_atomic": 0.0757399013149098,
"volume": 475.3108912872746,
"volume_molar": 7.951080811369514,
"formula_full": "Mn12 O2 F22",
"formula_reduced": "Mn6OF11",
"formula_anonymous": "AB6C11",
"energy": -263.83320609,
"energy_per_atom": -7.328700169166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.27920609,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.0012668,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.240000Z",
"spacegroup": 1
}
]
}