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=-density_atomic&page=1754",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density_atomic&page=1752",
"results": [
{
"id": "mp-754909",
"created_at": "2022-09-04T14:41:23.195957Z",
"structure_string": "Li1 V1 B1 O4\n1.0\n-2.295100 2.295100 3.691529\n2.295100 -2.295100 3.691529\n2.295100 2.295100 -3.691529\nLi V B O\n1 1 1 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 V\n0.250000 0.750000 0.500000 B\n0.153783 0.699987 0.126051 O\n0.972268 0.846217 0.546203 O\n0.573936 0.027732 0.873949 O\n0.300013 0.426064 0.453797 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Li",
"V",
"B",
"O"
],
"chemical_system": "B-Li-O-V",
"density": 2.8328357209218846,
"density_atomic": 0.08999710475736655,
"volume": 77.78027991980517,
"volume_molar": 6.691482771846689,
"formula_full": "Li1 V1 B1 O4",
"formula_reduced": "LiVBO4",
"formula_anonymous": "ABCD4",
"energy": -55.34988822,
"energy_per_atom": -7.907126888571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.90188822,
"band_gap": 1.3048000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000605,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.540000Z",
"spacegroup": 82
},
{
"id": "mp-850410",
"created_at": "2022-09-04T14:46:17.945615Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n5.293419 0.000000 0.000000\n0.275363 6.195329 0.000000\n2.247245 1.035212 11.519937\nLi Mn B O\n4 6 6 18\ndirect\n0.154006 0.858559 0.542924 Li\n0.521609 0.793788 0.134229 Li\n0.845994 0.141441 0.457076 Li\n0.478391 0.206212 0.865771 Li\n0.691085 0.692243 0.447626 Mn\n0.308915 0.307757 0.552374 Mn\n0.984088 0.965600 0.211397 Mn\n0.356361 0.368306 0.121415 Mn\n0.015912 0.034400 0.788603 Mn\n0.643639 0.631694 0.878585 Mn\n0.409857 0.072622 0.331842 B\n0.744836 0.384713 0.662821 B\n0.081314 0.758663 0.995863 B\n0.255164 0.615287 0.337179 B\n0.590143 0.927378 0.668158 B\n0.918686 0.241337 0.004137 B\n0.336231 0.971319 0.656376 O\n0.778091 0.875703 0.577115 O\n0.663769 0.028681 0.343624 O\n0.221909 0.124297 0.422885 O\n0.346304 0.046439 0.222900 O\n0.700546 0.382749 0.548716 O\n0.324576 0.691793 0.014812 O\n0.299454 0.617251 0.451284 O\n0.887590 0.817810 0.084631 O\n0.435408 0.542770 0.250885 O\n0.018021 0.757152 0.884593 O\n0.015734 0.703849 0.317252 O\n0.653696 0.953561 0.777100 O\n0.981979 0.242848 0.115407 O\n0.112410 0.182190 0.915369 O\n0.675424 0.308207 0.985188 O\n0.564592 0.457230 0.749115 O\n0.984266 0.296151 0.682748 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1218213226230516,
"density_atomic": 0.08999702778563612,
"volume": 377.7902541513325,
"volume_molar": 6.6914884948691125,
"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -275.38866028,
"energy_per_atom": -8.09966647882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.01466028,
"band_gap": 0.6674000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.909000Z",
"spacegroup": 2
},
{
"id": "mp-757879",
"created_at": "2022-09-04T14:43:58.391383Z",
"structure_string": "Cr3 Co3 Sb2 O16\n1.0\n5.787242 -0.016469 0.029639\n-2.908297 5.011362 0.040377\n0.047596 0.101394 9.211732\nCr Co Sb O\n3 3 2 16\ndirect\n0.159276 0.826305 0.206330 Cr\n0.164999 0.338180 0.223553 Cr\n0.329285 0.163665 0.717371 Cr\n0.652853 0.825771 0.211626 Co\n0.827550 0.659827 0.710486 Co\n0.830102 0.172565 0.711337 Co\n0.343944 0.675038 0.493474 Sb\n0.674811 0.329621 0.988566 Sb\n0.163928 0.840230 0.602223 O\n0.037052 0.522598 0.341834 O\n0.329636 0.656477 0.105692 O\n0.987321 0.997727 0.304337 O\n0.987371 0.989484 0.805398 O\n0.167939 0.330737 0.603759 O\n0.480841 0.961626 0.331952 O\n0.483672 0.520564 0.339965 O\n0.335423 0.162427 0.105386 O\n0.685473 0.844855 0.600195 O\n0.524272 0.487242 0.837532 O\n0.517513 0.037330 0.835027 O\n0.674286 0.344437 0.610213 O\n0.837060 0.667679 0.103585 O\n0.965958 0.485236 0.827824 O\n0.839436 0.160580 0.098057 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cr",
"Co",
"Sb",
"O"
],
"chemical_system": "Co-Cr-O-Sb",
"density": 5.18252722595749,
"density_atomic": 0.08999631700464354,
"volume": 266.6775796920853,
"volume_molar": 6.6915413435077316,
"formula_full": "Cr3 Co3 Sb2 O16",
"formula_reduced": "Cr3Co3(SbO8)2",
"formula_anonymous": "A2B3C3D16",
"energy": -176.64784806999998,
"energy_per_atom": -7.360327002916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.74484807,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9998564,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.273000Z",
"spacegroup": 1
},
{
"id": "mp-1197976",
"created_at": "2022-09-04T14:41:35.582495Z",
"structure_string": "Mn4 Be4 P4 O20\n1.0\n14.064236 0.000000 0.000000\n0.000000 4.767639 0.000000\n0.000000 1.304450 5.302840\nMn Be P O\n4 4 4 20\ndirect\n0.073370 0.115415 0.753696 Mn\n0.573370 0.884585 0.746304 Mn\n0.926630 0.884585 0.246304 Mn\n0.426630 0.115415 0.253696 Mn\n0.241131 0.219454 0.947728 Be\n0.741131 0.780546 0.552272 Be\n0.758869 0.780546 0.052272 Be\n0.258869 0.219454 0.447728 Be\n0.396452 0.472975 0.712643 P\n0.896452 0.527025 0.787357 P\n0.603548 0.527025 0.287357 P\n0.103548 0.472975 0.212643 P\n0.465823 0.260649 0.889362 O\n0.965823 0.739351 0.610638 O\n0.534177 0.739351 0.110638 O\n0.034177 0.260649 0.389362 O\n0.132017 0.340678 0.987050 O\n0.632017 0.659322 0.512950 O\n0.867983 0.659322 0.012950 O\n0.367983 0.340678 0.487050 O\n0.304862 0.507758 0.847314 O\n0.804862 0.492242 0.652686 O\n0.695138 0.492242 0.152686 O\n0.195138 0.507758 0.347314 O\n0.447549 0.768361 0.609652 O\n0.947549 0.231639 0.890348 O\n0.552451 0.231639 0.390348 O\n0.052451 0.768361 0.109652 O\n0.205376 0.060778 0.715645 O\n0.705376 0.939222 0.784355 O\n0.794624 0.939222 0.284355 O\n0.294624 0.060778 0.215645 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mn",
"Be",
"P",
"O"
],
"chemical_system": "Be-Mn-O-P",
"density": 3.2675555563726957,
"density_atomic": 0.08999573862869788,
"volume": 355.5723913998282,
"volume_molar": 6.691584348061184,
"formula_full": "Mn4 Be4 P4 O20",
"formula_reduced": "MnBePO5",
"formula_anonymous": "ABCD5",
"energy": -252.74635713,
"energy_per_atom": -7.8983236603125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.33435713,
"band_gap": 2.0764000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0008775,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.280000Z",
"spacegroup": 14
},
{
"id": "mp-1640123",
"created_at": "2022-09-04T14:42:28.237965Z",
"structure_string": "Li16 Co10 O20\n1.0\n-2.815681 5.600092 -2.196406\n7.925449 5.828651 -2.298769\n1.789596 -3.534837 -7.021166\nLi Co O\n16 10 20\ndirect\n0.622856 0.723324 0.067560 Li\n0.121357 0.218460 0.061557 Li\n0.276994 0.776704 0.132498 Li\n0.778734 0.281342 0.138386 Li\n0.438166 0.726126 0.440912 Li\n0.934245 0.226295 0.441719 Li\n0.461908 0.773707 0.759247 Li\n0.966121 0.273725 0.758345 Li\n0.486463 0.224958 0.269188 Li\n0.982223 0.721457 0.267919 Li\n0.413096 0.275239 0.930877 Li\n0.916948 0.778804 0.931837 Li\n0.598933 0.280416 0.549795 Li\n0.097408 0.780359 0.551467 Li\n0.301373 0.219663 0.650233 Li\n0.802855 0.719537 0.648374 Li\n0.201765 0.499865 0.600251 Co\n0.400284 0.499291 0.197487 Co\n0.001316 0.500345 0.002524 Co\n0.791075 0.505358 0.405797 Co\n0.606331 0.495434 0.793045 Co\n0.698363 0.000159 0.599878 Co\n0.898469 0.999737 0.197367 Co\n0.499481 0.000865 0.002183 Co\n0.293853 0.004415 0.407178 Co\n0.109245 0.994472 0.794310 Co\n0.543298 0.641256 0.263864 O\n0.036350 0.132741 0.259925 O\n0.356724 0.858631 0.936328 O\n0.863947 0.367122 0.940042 O\n0.780989 0.870572 0.101269 O\n0.257406 0.368683 0.090540 O\n0.642301 0.131492 0.109484 O\n0.118660 0.629522 0.098514 O\n0.542988 0.869016 0.560613 O\n0.045586 0.370934 0.559134 O\n0.854600 0.129047 0.640935 O\n0.357168 0.630904 0.639582 O\n0.143406 0.864336 0.320745 O\n0.659237 0.357459 0.328960 O\n0.240793 0.142552 0.870866 O\n0.756434 0.635706 0.879222 O\n0.455576 0.135159 0.487852 O\n0.960050 0.634076 0.490473 O\n0.444505 0.364873 0.712324 O\n0.940120 0.865863 0.709391 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 3.314920745888057,
"density_atomic": 0.08999568148940772,
"volume": 511.13563716292424,
"volume_molar": 6.691588596624819,
"formula_full": "Li16 Co10 O20",
"formula_reduced": "Li8(CoO2)5",
"formula_anonymous": "A5B8C10",
"energy": -279.403294,
"energy_per_atom": -6.073984652173913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.283294,
"band_gap": 0.8665999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0012019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.256000Z",
"spacegroup": 2
},
{
"id": "mp-1216751",
"created_at": "2022-09-04T14:48:21.796770Z",
"structure_string": "Ti2 Nb2 Ga2 O12\n1.0\n4.693660 0.000000 0.000000\n0.000000 4.693660 0.000000\n0.000000 0.000000 9.078850\nTi Nb Ga O\n2 2 2 12\ndirect\n0.500000 0.500000 0.499120 Ti\n0.000000 0.000000 0.999120 Ti\n0.500000 0.500000 0.833090 Nb\n0.000000 0.000000 0.333090 Nb\n0.500000 0.500000 0.167261 Ga\n0.000000 0.000000 0.667261 Ga\n0.195129 0.804871 0.165055 O\n0.199858 0.800142 0.499840 O\n0.193900 0.806100 0.835369 O\n0.804871 0.195129 0.165055 O\n0.800142 0.199858 0.499840 O\n0.806100 0.193900 0.835369 O\n0.300142 0.300142 0.999840 O\n0.306100 0.306100 0.335369 O\n0.304871 0.304871 0.665055 O\n0.699858 0.699858 0.999840 O\n0.693900 0.693900 0.335369 O\n0.695129 0.695129 0.665055 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ti",
"Nb",
"Ga",
"O"
],
"chemical_system": "Ga-Nb-O-Ti",
"density": 5.089149944020281,
"density_atomic": 0.08999500604877109,
"volume": 200.01109828522308,
"volume_molar": 6.691638819087823,
"formula_full": "Ti2 Nb2 Ga2 O12",
"formula_reduced": "TiNbGaO6",
"formula_anonymous": "ABCD6",
"energy": -154.08629116,
"energy_per_atom": -8.560349508888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.84229116,
"band_gap": 1.5777000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:50.691000Z",
"spacegroup": 102
},
{
"id": "mp-1215877",
"created_at": "2022-09-04T14:46:52.103853Z",
"structure_string": "Yb9 Y3 Al20 O48\n1.0\n6.056512 8.560651 0.000000\n-6.056512 8.560651 0.000000\n0.000000 8.539413 8.572658\nYb Y Al O\n9 3 20 48\ndirect\n0.124373 0.875627 0.000000 Yb\n0.250128 0.248729 0.875308 Yb\n0.751271 0.749872 0.124692 Yb\n0.624907 0.125148 0.374961 Yb\n0.874852 0.375093 0.625039 Yb\n0.624778 0.375222 0.000000 Yb\n0.874867 0.125133 0.500000 Yb\n0.750033 0.749850 0.625020 Yb\n0.250150 0.249967 0.374980 Yb\n0.374533 0.876574 0.123318 Y\n0.123426 0.625467 0.876682 Y\n0.376121 0.623879 0.500000 Y\n0.124198 0.624854 0.375537 Al\n0.375146 0.875802 0.624463 Al\n0.625504 0.374496 0.500000 Al\n0.875184 0.124816 0.000000 Al\n0.249904 0.250202 0.124028 Al\n0.749798 0.750096 0.875972 Al\n0.874481 0.374269 0.125427 Al\n0.625731 0.125519 0.874573 Al\n0.374391 0.625609 0.000000 Al\n0.124864 0.875136 0.500000 Al\n0.750088 0.749701 0.374452 Al\n0.250299 0.249912 0.625548 Al\n0.501007 0.000701 0.249176 Al\n0.499973 0.000657 0.749649 Al\n0.999299 0.498993 0.750824 Al\n0.999343 0.500027 0.250351 Al\n0.500756 0.499146 0.249894 Al\n0.500854 0.499244 0.750106 Al\n0.999833 0.000077 0.249665 Al\n0.999923 0.000167 0.750335 Al\n0.320116 0.618321 0.331521 O\n0.117359 0.820655 0.232605 O\n0.381679 0.679884 0.668479 O\n0.179345 0.882641 0.767395 O\n0.482861 0.421258 0.649791 O\n0.578742 0.517139 0.350209 O\n0.016689 0.082841 0.053208 O\n0.917159 0.983311 0.946792 O\n0.199922 0.095528 0.134777 O\n0.300249 0.404887 0.930037 O\n0.595113 0.699751 0.069963 O\n0.904472 0.800078 0.865223 O\n0.680163 0.386359 0.166114 O\n0.886617 0.179913 0.266976 O\n0.613641 0.319837 0.833886 O\n0.820087 0.113383 0.733024 O\n0.516724 0.583841 0.846623 O\n0.416159 0.483276 0.153377 O\n0.982666 0.916193 0.447720 O\n0.083807 0.017334 0.552280 O\n0.802266 0.902969 0.363866 O\n0.697378 0.597047 0.569756 O\n0.402953 0.302622 0.430244 O\n0.097031 0.197734 0.636134 O\n0.680319 0.113562 0.153400 O\n0.886438 0.319681 0.846600 O\n0.614194 0.180139 0.552424 O\n0.819861 0.385806 0.447576 O\n0.516924 0.916276 0.636647 O\n0.416620 0.017191 0.429627 O\n0.982809 0.583380 0.570373 O\n0.083724 0.483076 0.363353 O\n0.802142 0.596963 0.834001 O\n0.697732 0.902994 0.733124 O\n0.403037 0.197858 0.165999 O\n0.097006 0.302268 0.266876 O\n0.320500 0.881601 0.348332 O\n0.118399 0.679500 0.651668 O\n0.384858 0.819548 0.950143 O\n0.180452 0.615142 0.049857 O\n0.482836 0.079242 0.867305 O\n0.579091 0.982639 0.070884 O\n0.017361 0.420909 0.929116 O\n0.920758 0.517164 0.132695 O\n0.199757 0.404457 0.665189 O\n0.303578 0.097151 0.766669 O\n0.595543 0.800243 0.334811 O\n0.902849 0.696422 0.233331 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Yb",
"Y",
"Al",
"O"
],
"chemical_system": "Al-O-Y-Yb",
"density": 5.849941752958426,
"density_atomic": 0.08999432397550731,
"volume": 888.9449519257753,
"volume_molar": 6.6916895354855646,
"formula_full": "Yb9 Y3 Al20 O48",
"formula_reduced": "Yb9Y3Al20O48",
"formula_anonymous": "A3B9C20D48",
"energy": -612.6368199,
"energy_per_atom": -7.657960248749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -579.6608199,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9993919,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.219000Z",
"spacegroup": 5
},
{
"id": "mp-1233754",
"created_at": "2022-09-04T14:39:20.635551Z",
"structure_string": "Mg1 V12 Zn6 O24\n1.0\n6.031200 0.010351 0.006215\n3.029051 5.267531 -0.316392\n9.076102 4.369925 14.799787\nMg V Zn O\n1 12 6 24\ndirect\n0.247969 0.506397 0.998958 Mg\n0.045751 0.370972 0.174129 V\n0.528448 0.376912 0.174427 V\n0.989832 0.500629 0.500629 V\n0.536970 0.884136 0.170802 V\n0.512389 0.440267 0.335106 V\n0.487550 0.501900 0.500888 V\n0.945168 0.635414 0.825286 V\n0.488542 0.000737 0.501222 V\n0.436968 0.123591 0.836773 V\n0.467587 0.562243 0.665767 V\n0.454166 0.633702 0.824353 V\n0.772729 0.026519 0.975989 V\n0.184420 0.956673 0.053980 Zn\n0.131244 0.075100 0.380158 Zn\n0.744059 0.511442 0.996442 Zn\n0.087395 0.206931 0.708005 Zn\n0.888455 0.799695 0.295605 Zn\n0.842515 0.928324 0.623648 Zn\n0.350115 0.118242 0.076290 O\n0.303315 0.152340 0.244885 O\n0.323422 0.577580 0.087832 O\n0.788639 0.119827 0.078628 O\n0.304937 0.652745 0.247301 O\n0.268053 0.226011 0.421176 O\n0.756063 0.188402 0.249738 O\n0.810128 0.609544 0.084680 O\n0.263517 0.687525 0.419097 O\n0.232810 0.293267 0.572802 O\n0.757876 0.655410 0.248845 O\n0.719633 0.234975 0.422754 O\n0.256738 0.769916 0.577371 O\n0.228917 0.346234 0.752109 O\n0.716453 0.315312 0.580588 O\n0.744847 0.709968 0.428265 O\n0.189978 0.417387 0.909039 O\n0.234070 0.819110 0.746189 O\n0.715095 0.777360 0.578156 O\n0.675377 0.356588 0.752889 O\n0.177978 0.890089 0.921068 O\n0.674859 0.857985 0.758052 O\n0.663236 0.416298 0.914101 O\n0.666365 0.901719 0.918117 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Mg",
"V",
"Zn",
"O"
],
"chemical_system": "Mg-O-V-Zn",
"density": 4.9072636500441025,
"density_atomic": 0.08999346022988344,
"volume": 477.8124975988124,
"volume_molar": 6.69175376145863,
"formula_full": "Mg1 V12 Zn6 O24",
"formula_reduced": "MgV12Zn6O24",
"formula_anonymous": "AB6C12D24",
"energy": -334.32260874,
"energy_per_atom": -7.774944389302326,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.43460874,
"band_gap": 0.5621,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.414000Z",
"spacegroup": 1
},
{
"id": "mp-862600",
"created_at": "2022-09-04T14:47:10.295271Z",
"structure_string": "Be2 Pt1 Rh1\n1.0\n0.000000 2.811511 2.811511\n2.811511 0.000000 2.811511\n2.811511 2.811511 0.000000\nBe Pt Rh\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Be\n0.250000 0.250000 0.250000 Be\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Be",
"Pt",
"Rh"
],
"chemical_system": "Be-Pt-Rh",
"density": 11.806084218372579,
"density_atomic": 0.08999339473539575,
"volume": 44.44770654291965,
"volume_molar": 6.691758631515878,
"formula_full": "Be2 Pt1 Rh1",
"formula_reduced": "Be2PtRh",
"formula_anonymous": "ABC2",
"energy": -23.97593027,
"energy_per_atom": -5.9939825675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.97593027,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002477,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.958000Z",
"spacegroup": 225
},
{
"id": "mp-777529",
"created_at": "2022-09-04T14:48:25.881336Z",
"structure_string": "Li6 V3 F18\n1.0\n8.708729 0.000000 0.000000\n-4.354365 7.604893 0.025085\n0.000000 0.015352 4.530150\nLi V F\n6 3 18\ndirect\n0.998028 0.655388 0.002172 Li\n0.001981 0.344652 0.998227 Li\n0.342641 0.344612 0.997828 Li\n0.344898 0.000000 0.000000 Li\n0.657329 0.655348 0.001773 Li\n0.655018 0.000000 0.000000 Li\n0.333280 0.666835 0.497484 V\n0.000531 0.000000 0.000000 V\n0.666445 0.333165 0.502516 V\n0.106492 0.893749 0.213898 F\n0.130410 0.564058 0.253741 F\n0.233657 0.767717 0.736276 F\n0.106432 0.212909 0.211840 F\n0.231021 0.462050 0.740782 F\n0.436718 0.873381 0.249400 F\n0.212744 0.106251 0.786102 F\n0.534280 0.767904 0.736459 F\n0.433681 0.564159 0.253715 F\n0.566352 0.435942 0.746259 F\n0.465940 0.232283 0.263724 F\n0.786956 0.893620 0.214193 F\n0.563337 0.126619 0.750600 F\n0.893523 0.787091 0.788160 F\n0.768971 0.537950 0.259218 F\n0.766376 0.232096 0.263541 F\n0.869522 0.435841 0.746285 F\n0.893336 0.106380 0.785807 F\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.969040093342037,
"density_atomic": 0.08999288033798324,
"volume": 300.0237340842632,
"volume_molar": 6.691796881467566,
"formula_full": "Li6 V3 F18",
"formula_reduced": "Li2VF6",
"formula_anonymous": "AB2C6",
"energy": -157.2227189,
"energy_per_atom": -5.823063662962962,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.8067189,
"band_gap": 2.2836,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9994453,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:28.385000Z",
"spacegroup": 164
},
{
"id": "mp-1042894",
"created_at": "2022-09-04T14:43:41.525874Z",
"structure_string": "Zn4 Fe6 O16\n1.0\n2.972273 -5.148129 0.000000\n2.972273 5.148129 0.000000\n0.000000 0.000000 9.440584\nZn Fe O\n4 6 16\ndirect\n0.666667 0.333333 0.028431 Zn\n0.333333 0.666667 0.528431 Zn\n0.666667 0.333333 0.420371 Zn\n0.333333 0.666667 0.920371 Zn\n0.671897 0.835948 0.243151 Fe\n0.835948 0.164052 0.743151 Fe\n0.164052 0.328103 0.243151 Fe\n0.835948 0.671897 0.743151 Fe\n0.328103 0.164052 0.743151 Fe\n0.164052 0.835948 0.243151 Fe\n0.835218 0.164782 0.142156 O\n0.670436 0.835218 0.642156 O\n0.164782 0.329564 0.642156 O\n0.835218 0.670436 0.142156 O\n0.329564 0.164782 0.142156 O\n0.164782 0.835218 0.642156 O\n0.518875 0.481125 0.868099 O\n0.037750 0.518875 0.368099 O\n0.481125 0.962250 0.368099 O\n0.518875 0.037750 0.868099 O\n0.000000 0.000000 0.351875 O\n0.000000 0.000000 0.851875 O\n0.333333 0.666667 0.132606 O\n0.962250 0.481125 0.868099 O\n0.481125 0.518875 0.368099 O\n0.666667 0.333333 0.632606 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-O-Zn",
"density": 4.900908036629028,
"density_atomic": 0.08999251193314063,
"volume": 288.9129266590151,
"volume_molar": 6.691824275862099,
"formula_full": "Zn4 Fe6 O16",
"formula_reduced": "Zn2Fe3O8",
"formula_anonymous": "A2B3C8",
"energy": -172.15484994,
"energy_per_atom": -6.621340382307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.62684994,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0208989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.765000Z",
"spacegroup": 186
},
{
"id": "mp-755745",
"created_at": "2022-09-04T14:46:32.407734Z",
"structure_string": "Li2 Bi2 B4 O12\n1.0\n5.986738 0.000000 0.000000\n0.000000 4.620878 0.000000\n0.000000 4.234430 8.033593\nLi Bi B O\n2 2 4 12\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Bi\n0.000000 0.000000 0.500000 Bi\n0.138888 0.735667 0.259588 B\n0.638888 0.264333 0.240412 B\n0.361112 0.735667 0.759588 B\n0.861112 0.264333 0.740412 B\n0.445890 0.011111 0.762565 O\n0.187863 0.757533 0.104714 O\n0.183680 0.453800 0.406123 O\n0.683680 0.546200 0.093877 O\n0.687863 0.242467 0.395286 O\n0.945890 0.988889 0.737435 O\n0.054110 0.011111 0.262565 O\n0.312137 0.757533 0.604714 O\n0.316320 0.453800 0.906123 O\n0.816320 0.546200 0.593877 O\n0.812137 0.242467 0.895286 O\n0.554110 0.988889 0.237435 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-Li-O",
"density": 4.984277075338293,
"density_atomic": 0.0899923131959101,
"volume": 222.241203606587,
"volume_molar": 6.691839053953433,
"formula_full": "Li2 Bi2 B4 O12",
"formula_reduced": "LiBi(BO3)2",
"formula_anonymous": "ABC2D6",
"energy": -141.4898831,
"energy_per_atom": -7.074494154999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.2458831,
"band_gap": 0.6456000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020827,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.215000Z",
"spacegroup": 14
}
]
}