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=id&page=11566",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=id&page=11564",
"results": [
{
"id": "mp-850951",
"created_at": "2022-09-04T14:43:51.607558Z",
"structure_string": "Li6 Mn2 V2 P8 O28\n1.0\n-2.721435 6.705571 -0.019667\n-5.068647 -0.094321 8.382103\n5.024323 -0.100901 8.377700\nLi Mn V P O\n6 2 2 8 28\ndirect\n0.337858 0.167222 0.684283 Li\n0.338965 0.666897 0.184583 Li\n0.904763 0.492127 0.669620 Li\n0.904062 0.991280 0.169854 Li\n0.657033 0.440602 0.916503 Li\n0.656628 0.940931 0.415737 Li\n0.729995 0.225443 0.758257 Mn\n0.730137 0.725566 0.258229 Mn\n0.276197 0.006915 0.497540 V\n0.275214 0.506866 0.997962 V\n0.475535 0.659266 0.526609 P\n0.474535 0.159444 0.026385 P\n0.919557 0.819389 0.962251 P\n0.919358 0.319336 0.462479 P\n0.088358 0.709432 0.587949 P\n0.087827 0.208484 0.088199 P\n0.521971 0.775813 0.902655 P\n0.521772 0.275674 0.403318 P\n0.121891 0.070298 0.264674 O\n0.120915 0.570976 0.763827 O\n0.117358 0.203590 0.490613 O\n0.117846 0.703475 0.990919 O\n0.495570 0.669075 0.370712 O\n0.494314 0.170150 0.870106 O\n0.479901 0.818576 0.521935 O\n0.478668 0.318320 0.022728 O\n0.415655 0.936258 0.734548 O\n0.414983 0.436102 0.235477 O\n0.094331 0.870893 0.568845 O\n0.092573 0.370775 0.067518 O\n0.256454 0.643465 0.526724 O\n0.255741 0.142845 0.026738 O\n0.757961 0.732737 0.927477 O\n0.757617 0.232520 0.428308 O\n0.925998 0.817760 0.122055 O\n0.926062 0.318251 0.622109 O\n0.631026 0.510208 0.684953 O\n0.630261 0.010367 0.184496 O\n0.490268 0.793269 0.043823 O\n0.490057 0.292680 0.544735 O\n0.475152 0.626905 0.906990 O\n0.475296 0.126738 0.407273 O\n0.889012 0.221885 0.980792 O\n0.889524 0.724333 0.479012 O\n0.861730 0.489117 0.315077 O\n0.863031 0.989132 0.815121 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.7799337155001416,
"density_atomic": 0.0811325889824743,
"volume": 566.9731556321542,
"volume_molar": 7.422591631213521,
"formula_full": "Li6 Mn2 V2 P8 O28",
"formula_reduced": "Li3MnV(P2O7)2",
"formula_anonymous": "ABC3D4E14",
"energy": -353.98308493,
"energy_per_atom": -7.695284455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.01108493,
"band_gap": 2.1375,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3350414,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.415000Z",
"spacegroup": 1
},
{
"id": "mp-850952",
"created_at": "2022-09-04T14:47:12.599807Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n-5.298083 0.000000 0.000000\n-0.353275 -7.846154 0.000000\n2.362202 2.345894 9.018629\nLi Mn B O\n4 6 6 18\ndirect\n0.467152 0.230288 0.082275 Li\n0.873402 0.086960 0.573478 Li\n0.191286 0.438581 0.248063 Li\n0.541269 0.752134 0.906309 Li\n0.769393 0.366705 0.388239 Mn\n0.433774 0.031341 0.707724 Mn\n0.885206 0.300428 0.940301 Mn\n0.107428 0.706740 0.045063 Mn\n0.555818 0.960675 0.284166 Mn\n0.222166 0.625395 0.617283 Mn\n0.005480 0.080868 0.164827 B\n0.650250 0.582181 0.157804 B\n0.321564 0.252037 0.494139 B\n0.684565 0.751524 0.513722 B\n0.349653 0.418741 0.848417 B\n0.986598 0.916683 0.825727 B\n0.767939 0.120970 0.201389 O\n0.121327 0.192339 0.107924 O\n0.851283 0.053184 0.771218 O\n0.895898 0.549957 0.130168 O\n0.560008 0.201013 0.460831 O\n0.537939 0.477345 0.220880 O\n0.207079 0.166146 0.570167 O\n0.507518 0.719398 0.106536 O\n0.192368 0.392678 0.442204 O\n0.824131 0.608066 0.548563 O\n0.470448 0.265086 0.884081 O\n0.777674 0.853050 0.442060 O\n0.453811 0.513990 0.777593 O\n0.456089 0.790937 0.562637 O\n0.128138 0.473779 0.903181 O\n0.142239 0.931606 0.196919 O\n0.877056 0.831115 0.905198 O\n0.228680 0.870259 0.795745 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1458838616712543,
"density_atomic": 0.09069071162321543,
"volume": 374.9005757200004,
"volume_molar": 6.640305994090825,
"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -274.96525446,
"energy_per_atom": -8.087213366470587,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.59125446,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0007941,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.995000Z",
"spacegroup": 1
},
{
"id": "mp-850953",
"created_at": "2022-09-04T14:46:06.146791Z",
"structure_string": "Mn12 O5 F19\n1.0\n4.880635 0.000000 0.000000\n0.108600 5.851598 0.000000\n0.086002 0.373423 15.955131\nMn O F\n12 5 19\ndirect\n0.030646 0.188478 0.422278 Mn\n0.991714 0.850250 0.249634 Mn\n0.972055 0.163478 0.085677 Mn\n0.025597 0.151016 0.744559 Mn\n0.003480 0.847669 0.585605 Mn\n0.012595 0.848477 0.909144 Mn\n0.474660 0.325014 0.585540 Mn\n0.517895 0.335589 0.923741 Mn\n0.517017 0.320653 0.245456 Mn\n0.513846 0.647496 0.081102 Mn\n0.497774 0.644685 0.419716 Mn\n0.479906 0.673896 0.754203 Mn\n0.207340 0.106251 0.637825 O\n0.216485 0.902294 0.803596 O\n0.298934 0.402154 0.476068 O\n0.719468 0.374161 0.033201 O\n0.786381 0.106885 0.189183 O\n0.235031 0.103486 0.307883 F\n0.203663 0.127209 0.978209 F\n0.230984 0.892198 0.130582 F\n0.235668 0.886049 0.472272 F\n0.261698 0.394774 0.141384 F\n0.267494 0.609632 0.304287 F\n0.258224 0.604905 0.644458 F\n0.275727 0.390185 0.812919 F\n0.274141 0.621997 0.970520 F\n0.730950 0.616185 0.195318 F\n0.736107 0.393234 0.358386 F\n0.739380 0.614934 0.533662 F\n0.733460 0.615760 0.860886 F\n0.722510 0.369908 0.694606 F\n0.766378 0.109716 0.524670 F\n0.758588 0.877942 0.365486 F\n0.769421 0.877069 0.015064 F\n0.782386 0.126621 0.852050 F\n0.752390 0.879750 0.690834 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.009393751060495,
"density_atomic": 0.07900440626863489,
"volume": 455.67078724180175,
"volume_molar": 7.622537836083729,
"formula_full": "Mn12 O5 F19",
"formula_reduced": "Mn12O5F19",
"formula_anonymous": "A5B12C19",
"energy": -266.63240196,
"energy_per_atom": -7.406455609999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.40340196,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.0006089,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.201000Z",
"spacegroup": 1
},
{
"id": "mp-850954",
"created_at": "2022-09-04T14:41:00.450252Z",
"structure_string": "Li42 Co8 O32\n1.0\n9.374246 0.000000 0.000000\n0.000000 9.089053 0.000000\n0.000000 0.031881 9.431796\nLi Co O\n42 8 32\ndirect\n0.114065 0.888140 0.364058 Li\n0.891216 0.882737 0.135057 Li\n0.885935 0.888140 0.864058 Li\n0.108784 0.882737 0.635057 Li\n0.358188 0.879279 0.159854 Li\n0.641812 0.879279 0.659854 Li\n0.627871 0.847420 0.101816 Li\n0.372129 0.847420 0.601816 Li\n0.136891 0.672598 0.114881 Li\n0.863109 0.672598 0.614881 Li\n0.381887 0.655664 0.392567 Li\n0.408613 0.633089 0.119765 Li\n0.618113 0.655664 0.892567 Li\n0.591387 0.633089 0.619765 Li\n0.866968 0.612496 0.139032 Li\n0.133032 0.612496 0.639032 Li\n0.854440 0.648449 0.377729 Li\n0.145560 0.648449 0.877729 Li\n0.619394 0.604299 0.352612 Li\n0.380606 0.604299 0.852612 Li\n0.114040 0.393984 0.148976 Li\n0.885960 0.393984 0.648976 Li\n0.354946 0.386358 0.114960 Li\n0.645054 0.386358 0.614960 Li\n0.896922 0.371135 0.379563 Li\n0.367029 0.380427 0.361570 Li\n0.103078 0.371135 0.879563 Li\n0.632971 0.380427 0.861570 Li\n0.870681 0.337433 0.113249 Li\n0.129319 0.337433 0.613249 Li\n0.631247 0.331626 0.374706 Li\n0.368753 0.331626 0.874706 Li\n0.135107 0.161261 0.395089 Li\n0.371364 0.134936 0.107457 Li\n0.864893 0.161261 0.895089 Li\n0.628636 0.134936 0.607457 Li\n0.627994 0.119733 0.137263 Li\n0.395045 0.116099 0.374131 Li\n0.372006 0.119733 0.637263 Li\n0.604955 0.116099 0.874131 Li\n0.865021 0.101173 0.347859 Li\n0.134979 0.101173 0.847859 Li\n0.619519 0.888638 0.378527 Co\n0.380481 0.888638 0.878527 Co\n0.118809 0.606484 0.375442 Co\n0.881191 0.606484 0.875442 Co\n0.618475 0.397588 0.121052 Co\n0.381525 0.397588 0.621052 Co\n0.103340 0.110849 0.124285 Co\n0.896660 0.110849 0.624285 Co\n0.489229 0.990096 0.011617 O\n0.510771 0.990096 0.511617 O\n0.733471 0.974007 0.243896 O\n0.266529 0.974007 0.743896 O\n0.714922 0.744587 0.495573 O\n0.504311 0.758086 0.257768 O\n0.285078 0.744587 0.995573 O\n0.495689 0.758086 0.757768 O\n0.781505 0.741346 0.994321 O\n0.218495 0.741346 0.494321 O\n0.002589 0.729755 0.257380 O\n0.997411 0.729755 0.757380 O\n0.251991 0.527624 0.246295 O\n0.748009 0.527624 0.746295 O\n0.005071 0.517024 0.005060 O\n0.994929 0.517024 0.505060 O\n0.510241 0.491060 0.484844 O\n0.489759 0.491060 0.984844 O\n0.759783 0.478893 0.257333 O\n0.240217 0.478893 0.757333 O\n0.486420 0.261392 0.233521 O\n0.222932 0.253463 0.013370 O\n0.279561 0.254036 0.500906 O\n0.513580 0.261392 0.733521 O\n0.000451 0.244895 0.246689 O\n0.777068 0.253463 0.513370 O\n0.720439 0.254036 0.000906 O\n0.999549 0.244895 0.746689 O\n0.236711 0.029258 0.246690 O\n0.763289 0.029258 0.746690 O\n0.007721 0.020193 0.495523 O\n0.992279 0.020193 0.995523 O\n",
"nsites": 82,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 2.6345055869820073,
"density_atomic": 0.10203859534445023,
"volume": 803.6174912364656,
"volume_molar": 5.9018264017366615,
"formula_full": "Li42 Co8 O32",
"formula_reduced": "Li21(CoO4)4",
"formula_anonymous": "A4B16C21",
"energy": -450.7714124200001,
"energy_per_atom": -5.497212346585367,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -415.68341242,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.9999213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.421000Z",
"spacegroup": 7
},
{
"id": "mp-850955",
"created_at": "2022-09-04T14:48:16.235469Z",
"structure_string": "Li2 Fe2 P6 H28 O32\n1.0\n7.507377 0.000000 0.000000\n2.916815 8.532188 0.000000\n1.913063 2.894863 10.334648\nLi Fe P H O\n2 2 6 28 32\ndirect\n0.990207 0.513059 0.508437 Li\n0.409323 0.637612 0.609950 Li\n0.999748 0.001004 0.999894 Fe\n0.583052 0.371789 0.404286 Fe\n0.154961 0.133261 0.200180 P\n0.040319 0.529732 0.787136 P\n0.295259 0.228260 0.927235 P\n0.705713 0.773604 0.070330 P\n0.955023 0.467820 0.212542 P\n0.847070 0.867754 0.797706 P\n0.090801 0.659847 0.280065 H\n0.048162 0.823734 0.316465 H\n0.284339 0.268501 0.391535 H\n0.197256 0.674455 0.068674 H\n0.299046 0.079207 0.748904 H\n0.322982 0.226663 0.537074 H\n0.492893 0.998510 0.677570 H\n0.339706 0.775069 0.058870 H\n0.415495 0.399839 0.185684 H\n0.300648 0.648390 0.378694 H\n0.221002 0.947947 0.474013 H\n0.627117 0.313786 0.139868 H\n0.260662 0.931265 0.612666 H\n0.483469 0.687369 0.297475 H\n0.513571 0.311102 0.686311 H\n0.732214 0.065764 0.387727 H\n0.377082 0.687069 0.860886 H\n0.773767 0.056282 0.527151 H\n0.706053 0.346038 0.622746 H\n0.585371 0.597829 0.815998 H\n0.658924 0.226070 0.942018 H\n0.507006 0.003075 0.322096 H\n0.681036 0.765852 0.466211 H\n0.701150 0.924257 0.250067 H\n0.801198 0.326790 0.931978 H\n0.719123 0.726303 0.609449 H\n0.955258 0.175519 0.685612 H\n0.910346 0.339920 0.721468 H\n0.075790 0.008926 0.182092 O\n0.247909 0.101212 0.320860 O\n0.140587 0.507694 0.195412 O\n0.310274 0.177437 0.081160 O\n0.076045 0.704927 0.354616 O\n0.186608 0.131756 0.894523 O\n0.013447 0.699057 0.820140 O\n0.148974 0.527725 0.658584 O\n0.311152 0.315863 0.453926 O\n0.237341 0.770365 0.013381 O\n0.358656 0.059034 0.664825 O\n0.168279 0.414794 0.906142 O\n0.232040 0.870636 0.560553 O\n0.547225 0.363397 0.207278 O\n0.441456 0.619788 0.381522 O\n0.489493 0.217741 0.861838 O\n0.511087 0.784121 0.135849 O\n0.570239 0.372195 0.605831 O\n0.453845 0.636845 0.793626 O\n0.760136 0.130096 0.438315 O\n0.831501 0.585988 0.092943 O\n0.642697 0.947924 0.333329 O\n0.760192 0.231000 0.988550 O\n0.708103 0.673963 0.545563 O\n0.839436 0.465684 0.339969 O\n0.984533 0.300523 0.176755 O\n0.814210 0.868239 0.105342 O\n0.928105 0.294131 0.646864 O\n0.690715 0.823772 0.917282 O\n0.854364 0.488718 0.811951 O\n0.752067 0.906041 0.676988 O\n0.927144 0.990061 0.819017 O\n",
"nsites": 70,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P",
"density": 2.1362370441540013,
"density_atomic": 0.10574350687335476,
"volume": 661.9791802804167,
"volume_molar": 5.695045434054409,
"formula_full": "Li2 Fe2 P6 H28 O32",
"formula_reduced": "LiFeP3(H7O8)2",
"formula_anonymous": "ABC3D14E16",
"energy": -430.29131865,
"energy_per_atom": -6.147018837857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -403.79531865,
"band_gap": 3.6075,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:47.976000Z",
"spacegroup": 1
},
{
"id": "mp-850956",
"created_at": "2022-09-04T14:41:25.959016Z",
"structure_string": "Li2 Mn3 Cr3 O12\n1.0\n8.803145 0.000000 0.000000\n0.000000 5.117054 0.000000\n0.000000 1.720443 4.968729\nLi Mn Cr O\n2 3 3 12\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.331777 0.000000 0.500000 Mn\n0.668223 0.000000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Cr\n0.828891 0.500000 0.500000 Cr\n0.171109 0.500000 0.500000 Cr\n0.500000 0.780947 0.702570 O\n0.836857 0.768907 0.702524 O\n0.163143 0.768907 0.702524 O\n0.335156 0.253071 0.702935 O\n0.664844 0.253071 0.702935 O\n0.000000 0.271247 0.692601 O\n0.335156 0.746929 0.297065 O\n0.664844 0.746929 0.297065 O\n0.000000 0.728753 0.307399 O\n0.500000 0.219053 0.297430 O\n0.836857 0.231093 0.297476 O\n0.163143 0.231093 0.297476 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.907423449069493,
"density_atomic": 0.08935663994420799,
"volume": 223.82220294415154,
"volume_molar": 6.739444056714835,
"formula_full": "Li2 Mn3 Cr3 O12",
"formula_reduced": "Li2Mn3Cr3O12",
"formula_anonymous": "A2B3C3D12",
"energy": -160.87755901000003,
"energy_per_atom": -8.0438779505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.63255901,
"band_gap": 0.0927,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.9998144,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.516000Z",
"spacegroup": 10
},
{
"id": "mp-850957",
"created_at": "2022-09-04T14:42:22.259236Z",
"structure_string": "Na12 Ti4 O14\n1.0\n8.587903 0.000000 0.000000\n0.000000 6.008099 0.000000\n0.000000 5.853304 9.058617\nNa Ti O\n12 4 14\ndirect\n0.575143 0.771908 0.407933 Na\n0.439722 0.098784 0.086305 Na\n0.724894 0.483816 0.821146 Na\n0.216540 0.912638 0.388698 Na\n0.073375 0.605846 0.816120 Na\n0.946808 0.277533 0.128703 Na\n0.424857 0.771908 0.907933 Na\n0.560278 0.098784 0.586305 Na\n0.783460 0.912638 0.888698 Na\n0.275106 0.483816 0.321146 Na\n0.053192 0.277533 0.628703 Na\n0.926625 0.605846 0.316120 Na\n0.101644 0.974083 0.001821 Ti\n0.406554 0.401163 0.718576 Ti\n0.898356 0.974083 0.501821 Ti\n0.593446 0.401163 0.218576 Ti\n0.339951 0.484585 0.537877 O\n0.277644 0.156783 0.881226 O\n0.939332 0.201572 0.921454 O\n0.130270 0.898871 0.187516 O\n0.931102 0.678027 0.502023 O\n0.437885 0.695155 0.722637 O\n0.415623 0.214697 0.260047 O\n0.660049 0.484585 0.037877 O\n0.722356 0.156783 0.381226 O\n0.869730 0.898871 0.687516 O\n0.060668 0.201572 0.421454 O\n0.068898 0.678027 0.002023 O\n0.584377 0.214697 0.760047 O\n0.562115 0.695155 0.222637 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Na",
"Ti",
"O"
],
"chemical_system": "Na-O-Ti",
"density": 2.456137543151133,
"density_atomic": 0.06418523653712004,
"volume": 467.39720251167415,
"volume_molar": 9.382439147851757,
"formula_full": "Na12 Ti4 O14",
"formula_reduced": "Na6Ti2O7",
"formula_anonymous": "A2B6C7",
"energy": -192.33920161,
"energy_per_atom": -6.411306720333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.72120161,
"band_gap": 3.0689,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005643,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.630000Z",
"spacegroup": 7
},
{
"id": "mp-850958",
"created_at": "2022-09-04T14:45:27.185765Z",
"structure_string": "Li4 Mn3 Fe1 B4 O12\n1.0\n5.276925 0.000000 0.000000\n-2.424695 5.558245 0.000000\n-0.124826 -2.183142 8.707461\nLi Mn Fe B O\n4 3 1 4 12\ndirect\n0.596649 0.326174 0.965284 Li\n0.100438 0.331364 0.467543 Li\n0.903795 0.671549 0.533892 Li\n0.403365 0.672134 0.033204 Li\n0.546473 0.234190 0.294120 Mn\n0.043165 0.230244 0.791374 Mn\n0.954165 0.765924 0.207062 Mn\n0.451314 0.765059 0.709911 Fe\n0.558095 0.260348 0.633067 B\n0.939121 0.738860 0.864947 B\n0.059082 0.262755 0.132309 B\n0.442450 0.738495 0.369210 B\n0.620986 0.170166 0.753554 O\n0.729776 0.296749 0.517022 O\n0.831702 0.324517 0.134972 O\n0.332145 0.323955 0.635532 O\n0.122941 0.173957 0.253270 O\n0.773565 0.701573 0.983023 O\n0.228065 0.297913 0.015151 O\n0.867343 0.822746 0.743861 O\n0.669081 0.675293 0.365255 O\n0.172893 0.684720 0.861794 O\n0.276943 0.706544 0.487475 O\n0.376447 0.824769 0.247168 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.144698872935182,
"density_atomic": 0.09397256822857668,
"volume": 255.39367979837436,
"volume_molar": 6.408402870667412,
"formula_full": "Li4 Mn3 Fe1 B4 O12",
"formula_reduced": "Li4Mn3Fe(BO3)4",
"formula_anonymous": "AB3C4D4E12",
"energy": -188.76503177,
"energy_per_atom": -7.865209657083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.26103177,
"band_gap": 2.9509000000000007,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.0000058,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.228000Z",
"spacegroup": 1
},
{
"id": "mp-850959",
"created_at": "2022-09-04T14:47:09.297297Z",
"structure_string": "Li5 Mn6 B6 O18\n1.0\n5.223877 0.000000 0.000000\n-2.298658 5.475897 0.000000\n-0.367005 -1.981297 13.307166\nLi Mn B O\n5 6 6 18\ndirect\n0.475290 0.778670 0.458032 Li\n0.141449 0.114451 0.791486 Li\n0.850781 0.860316 0.207071 Li\n0.526245 0.218846 0.540060 Li\n0.190614 0.555051 0.873886 Li\n0.338312 0.485121 0.248444 Mn\n0.012812 0.824749 0.585769 Mn\n0.677658 0.166098 0.923258 Mn\n0.308085 0.827551 0.078896 Mn\n0.990576 0.176197 0.415226 Mn\n0.655822 0.507562 0.749632 Mn\n0.244137 0.286485 0.022707 B\n0.905552 0.621773 0.361545 B\n0.576620 0.955121 0.694446 B\n0.421297 0.043895 0.304588 B\n0.093478 0.380486 0.641478 B\n0.761941 0.717396 0.975868 B\n0.422146 0.168666 0.044712 O\n0.130693 0.551351 0.378315 O\n0.758780 0.559100 0.270216 O\n0.441054 0.896533 0.599400 O\n0.235244 0.473018 0.095531 O\n0.844878 0.767785 0.440056 O\n0.504045 0.091998 0.772449 O\n0.799200 0.885027 0.713123 O\n0.914019 0.800311 0.067132 O\n0.104015 0.233319 0.929571 O\n0.198895 0.114842 0.286429 O\n0.484361 0.899576 0.226462 O\n0.170196 0.246421 0.564713 O\n0.821882 0.566505 0.900631 O\n0.558861 0.100848 0.399298 O\n0.228981 0.441480 0.737033 O\n0.867540 0.446001 0.623201 O\n0.535277 0.783966 0.957339 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.128589682126859,
"density_atomic": 0.09194629981149728,
"volume": 380.6569712077036,
"volume_molar": 6.549628176823023,
"formula_full": "Li5 Mn6 B6 O18",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -280.62408077000003,
"energy_per_atom": -8.017830879142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.25008077,
"band_gap": 0.1641999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.0385981,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.602000Z",
"spacegroup": 1
},
{
"id": "mp-850961",
"created_at": "2022-09-04T14:40:59.676615Z",
"structure_string": "Li3 Fe6 O3 F15\n1.0\n4.563138 0.000000 0.000000\n0.068643 8.681358 0.000000\n0.037695 4.327522 7.548084\nLi Fe O F\n3 6 3 15\ndirect\n0.507196 0.335678 0.331872 Li\n0.992156 0.999262 0.998886 Li\n0.485380 0.669566 0.665072 Li\n0.018630 0.636832 0.006647 Fe\n0.483097 0.324158 0.005109 Fe\n0.018608 0.986183 0.355270 Fe\n0.482190 0.689934 0.322712 Fe\n0.520568 0.012477 0.678394 Fe\n0.979485 0.340755 0.645254 Fe\n0.261772 0.439027 0.101556 O\n0.736418 0.221861 0.566770 O\n0.262586 0.787724 0.434537 O\n0.235274 0.773408 0.106415 F\n0.737120 0.570020 0.213548 F\n0.256274 0.457084 0.438616 F\n0.740144 0.206022 0.222833 F\n0.235184 0.106474 0.116657 F\n0.764375 0.893190 0.223392 F\n0.257415 0.103992 0.458853 F\n0.233994 0.116331 0.778289 F\n0.743257 0.893468 0.562268 F\n0.743496 0.564079 0.541936 F\n0.266028 0.784701 0.784575 F\n0.767145 0.875473 0.893723 F\n0.744742 0.546974 0.889137 F\n0.263462 0.431916 0.774160 F\n0.764006 0.233514 0.883416 F\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.8255742952634324,
"density_atomic": 0.09029750915820045,
"volume": 299.0115702161422,
"volume_molar": 6.6692213507786375,
"formula_full": "Li3 Fe6 O3 F15",
"formula_reduced": "LiFe2OF5",
"formula_anonymous": "ABC2D5",
"energy": -168.18835625999998,
"energy_per_atom": -6.229198379999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.66135626,
"band_gap": 1.7469,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0014486,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.564000Z",
"spacegroup": 1
},
{
"id": "mp-850962",
"created_at": "2022-09-04T14:42:09.074015Z",
"structure_string": "Li6 Fe12 Si12 O48\n1.0\n5.453680 -9.446050 0.000000\n5.453680 9.446050 0.000000\n0.000000 0.000000 11.848258\nLi Fe Si O\n6 12 12 48\ndirect\n0.000000 0.500000 0.333333 Li\n0.000000 0.000000 0.166667 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.833333 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.666667 Li\n0.000000 0.746677 0.833333 Fe\n0.253323 0.000000 0.500000 Fe\n0.000000 0.253323 0.833333 Fe\n0.251000 0.749000 0.166667 Fe\n0.502001 0.251000 0.833333 Fe\n0.251000 0.502001 0.500000 Fe\n0.749000 0.497999 0.500000 Fe\n0.497999 0.749000 0.833333 Fe\n0.749000 0.251000 0.166667 Fe\n0.253323 0.253323 0.166667 Fe\n0.746677 0.000000 0.500000 Fe\n0.746677 0.746677 0.166667 Fe\n0.000000 0.753877 0.333333 Si\n0.246123 0.000000 0.000000 Si\n0.247989 0.752011 0.666667 Si\n0.495978 0.247989 0.333333 Si\n0.000000 0.246123 0.333333 Si\n0.247989 0.495978 0.000000 Si\n0.752011 0.504022 0.000000 Si\n0.246123 0.246123 0.666667 Si\n0.504022 0.752011 0.333333 Si\n0.752011 0.247989 0.666667 Si\n0.753877 0.000000 0.000000 Si\n0.753877 0.753877 0.666667 Si\n0.078734 0.885143 0.424032 O\n0.193591 0.114857 0.575968 O\n0.114857 0.921266 0.909301 O\n0.193591 0.078734 0.090699 O\n0.101357 0.702317 0.734883 O\n0.399040 0.297683 0.265117 O\n0.106123 0.709089 0.270334 O\n0.397034 0.290911 0.729666 O\n0.290911 0.893877 0.063000 O\n0.397034 0.106123 0.937000 O\n0.297683 0.898643 0.598451 O\n0.399040 0.101357 0.401549 O\n0.207438 0.618485 0.582757 O\n0.588953 0.381515 0.417243 O\n0.101357 0.399040 0.931784 O\n0.702317 0.600960 0.068216 O\n0.106123 0.397034 0.396333 O\n0.709089 0.602966 0.603667 O\n0.207438 0.588953 0.083910 O\n0.618485 0.411047 0.916090 O\n0.078734 0.193591 0.242635 O\n0.885143 0.806409 0.757365 O\n0.381515 0.792562 0.750576 O\n0.588953 0.207438 0.249424 O\n0.411047 0.792562 0.249424 O\n0.618485 0.207438 0.750576 O\n0.114857 0.193591 0.757365 O\n0.921266 0.806409 0.242635 O\n0.381515 0.588953 0.916090 O\n0.792562 0.411047 0.083910 O\n0.290911 0.397034 0.603667 O\n0.893877 0.602966 0.396333 O\n0.297683 0.399040 0.068216 O\n0.898643 0.600960 0.931784 O\n0.411047 0.618485 0.417243 O\n0.792562 0.381515 0.582757 O\n0.600960 0.898643 0.401549 O\n0.702317 0.101357 0.598451 O\n0.602966 0.893877 0.937000 O\n0.709089 0.106123 0.063000 O\n0.602966 0.709089 0.729666 O\n0.893877 0.290911 0.270334 O\n0.600960 0.702317 0.265117 O\n0.898643 0.297683 0.734883 O\n0.806409 0.921266 0.090699 O\n0.885143 0.078734 0.909301 O\n0.806409 0.885143 0.575968 O\n0.921266 0.114857 0.424032 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.4713133359752097,
"density_atomic": 0.0638954911385782,
"volume": 1220.7434141296694,
"volume_molar": 9.424985476579286,
"formula_full": "Li6 Fe12 Si12 O48",
"formula_reduced": "LiFe2(SiO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -598.02703535,
"energy_per_atom": -7.667013273717949,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -537.97903535,
"band_gap": 0.0055999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 54.0089547,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.611000Z",
"spacegroup": 181
},
{
"id": "mp-850964",
"created_at": "2022-09-04T14:45:06.277871Z",
"structure_string": "Li6 Cr2 O8\n1.0\n3.037355 -4.016287 0.000000\n3.037355 4.016287 0.000000\n0.000000 0.000000 6.217229\nLi Cr O\n6 2 8\ndirect\n0.258752 0.257783 0.751117 Li\n0.257783 0.258752 0.251117 Li\n0.227500 0.772500 0.013628 Li\n0.742217 0.741248 0.751117 Li\n0.741248 0.742217 0.251117 Li\n0.772500 0.227500 0.513628 Li\n0.752414 0.247586 0.059010 Cr\n0.247586 0.752414 0.559010 Cr\n0.024061 0.525448 0.735910 O\n0.545495 0.454505 0.976663 O\n0.525448 0.024061 0.235910 O\n0.454505 0.545495 0.476663 O\n0.039700 0.960300 0.475246 O\n0.975939 0.474552 0.235910 O\n0.960300 0.039700 0.975246 O\n0.474552 0.975939 0.735910 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 2.99551190956589,
"density_atomic": 0.10548065769103455,
"volume": 151.68657790194968,
"volume_molar": 5.70923702205154,
"formula_full": "Li6 Cr2 O8",
"formula_reduced": "Li3CrO4",
"formula_anonymous": "AB3C4",
"energy": -103.83256793,
"energy_per_atom": -6.489535495625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.33856793,
"band_gap": 1.3019999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9995748,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.283000Z",
"spacegroup": 36
}
]
}