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=is_magnetic&page=12188",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=12186",
"results": [
{
"id": "mp-758162",
"created_at": "2022-09-04T14:44:58.613007Z",
"structure_string": "Sr16 Ru15 O48\n1.0\n7.894973 0.000000 0.000000\n-0.003610 7.899519 0.000000\n-0.010721 -0.014541 16.142894\nSr Ru O\n16 15 48\ndirect\n0.249239 0.748306 0.126303 Sr\n0.270852 0.762613 0.615812 Sr\n0.729148 0.237387 0.384188 Sr\n0.750761 0.251694 0.873697 Sr\n0.264377 0.228095 0.383731 Sr\n0.249014 0.249869 0.874033 Sr\n0.750018 0.750817 0.874132 Sr\n0.737157 0.767903 0.383105 Sr\n0.262843 0.232097 0.616895 Sr\n0.735623 0.771905 0.616269 Sr\n0.249982 0.249183 0.125868 Sr\n0.750986 0.750131 0.125967 Sr\n0.750417 0.249414 0.125617 Sr\n0.724920 0.235938 0.616653 Sr\n0.275080 0.764062 0.383347 Sr\n0.249583 0.750586 0.874383 Sr\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.999987 0.999969 0.748356 Ru\n0.000013 0.000031 0.251644 Ru\n0.500000 0.000000 0.000000 Ru\n0.499653 0.000086 0.750232 Ru\n0.000071 0.500128 0.746166 Ru\n0.000000 0.500000 0.500000 Ru\n0.999929 0.499872 0.253834 Ru\n0.500347 0.999914 0.249768 Ru\n0.000000 0.500000 0.000000 Ru\n0.499936 0.499495 0.250742 Ru\n0.500000 0.500000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.500064 0.500505 0.749258 Ru\n0.962423 0.748230 0.499756 O\n0.952813 0.750413 0.750214 O\n0.952950 0.750796 0.249914 O\n0.954348 0.749768 0.999750 O\n0.000064 0.999321 0.125271 O\n0.004210 0.997331 0.624308 O\n0.999936 0.000679 0.874729 O\n0.995790 0.002669 0.375692 O\n0.250296 0.954591 0.249359 O\n0.249935 0.953512 0.000088 O\n0.250736 0.954704 0.752239 O\n0.750202 0.452356 0.746052 O\n0.239763 0.976275 0.498503 O\n0.751807 0.459605 0.504786 O\n0.749361 0.453550 0.246830 O\n0.749984 0.454184 0.002516 O\n0.047050 0.249204 0.750086 O\n0.037577 0.251770 0.500244 O\n0.047187 0.249587 0.249786 O\n0.045652 0.250232 0.000250 O\n0.500876 0.998215 0.877943 O\n0.992786 0.498369 0.874547 O\n0.501979 0.998780 0.366303 O\n0.983570 0.499146 0.376237 O\n0.499124 0.001785 0.122057 O\n0.016430 0.500854 0.623763 O\n0.498021 0.001220 0.633697 O\n0.007214 0.501631 0.125453 O\n0.454256 0.249788 0.249862 O\n0.453602 0.250189 0.998963 O\n0.474104 0.259739 0.499014 O\n0.455475 0.250018 0.752789 O\n0.749264 0.045296 0.247761 O\n0.750065 0.046488 0.999912 O\n0.749704 0.045409 0.750641 O\n0.760237 0.023725 0.501497 O\n0.248193 0.540395 0.495214 O\n0.250639 0.546450 0.753170 O\n0.250016 0.545816 0.997484 O\n0.249798 0.547644 0.253948 O\n0.490470 0.495649 0.625257 O\n0.492471 0.497078 0.124800 O\n0.507529 0.502922 0.875200 O\n0.509530 0.504351 0.374743 O\n0.544525 0.749982 0.247211 O\n0.545744 0.750212 0.750138 O\n0.546398 0.749811 0.001037 O\n0.525896 0.740261 0.500986 O\n",
"nsites": 79,
"nelements": 3,
"elements": [
"Sr",
"Ru",
"O"
],
"chemical_system": "O-Ru-Sr",
"density": 6.079457239773535,
"density_atomic": 0.07846832806618244,
"volume": 1006.775624598107,
"volume_molar": 7.674613322869265,
"formula_full": "Sr16 Ru15 O48",
"formula_reduced": "Sr16(Ru5O16)3",
"formula_anonymous": "A15B16C48",
"energy": -575.95612741,
"energy_per_atom": -7.290583891265823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -542.98012741,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.8445025,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.017000Z",
"spacegroup": 2
},
{
"id": "mp-753412",
"created_at": "2022-09-04T14:45:11.986560Z",
"structure_string": "Li16 Ti4 Cr4 O24\n1.0\n5.070015 0.009654 -0.000187\n0.004194 8.767629 0.003126\n-0.831616 1.440290 9.669090\nLi Ti Cr O\n16 4 4 24\ndirect\n0.248539 0.251934 0.000253 Li\n0.747863 0.751131 0.000365 Li\n0.498342 0.001575 0.500462 Li\n0.998803 0.501649 0.500123 Li\n0.374439 0.123339 0.749768 Li\n0.875103 0.623249 0.750392 Li\n0.128157 0.374026 0.250038 Li\n0.628079 0.873904 0.250063 Li\n0.486546 0.335208 0.499000 Li\n0.987756 0.835196 0.499111 Li\n0.752674 0.423918 0.998549 Li\n0.253617 0.923846 0.998999 Li\n0.747367 0.074029 0.001411 Li\n0.247718 0.573911 0.001245 Li\n0.016521 0.163354 0.501271 Li\n0.515602 0.663318 0.500963 Li\n0.623050 0.209848 0.249601 Ti\n0.123464 0.709984 0.249470 Ti\n0.869736 0.293184 0.748797 Ti\n0.375958 0.793358 0.750496 Ti\n0.627630 0.540540 0.250608 Cr\n0.372363 0.456840 0.749640 Cr\n0.127162 0.040870 0.250290 Cr\n0.876838 0.956740 0.750687 Cr\n0.325665 0.179404 0.366542 O\n0.825796 0.679292 0.366600 O\n0.419106 0.071197 0.135683 O\n0.919043 0.570962 0.135884 O\n0.068319 0.426680 0.865824 O\n0.567763 0.927284 0.866888 O\n0.183232 0.325570 0.635592 O\n0.684402 0.826223 0.635740 O\n0.564756 0.288342 0.862310 O\n0.063896 0.787647 0.862097 O\n0.714784 0.141096 0.637884 O\n0.216378 0.640746 0.638251 O\n0.786174 0.361692 0.362361 O\n0.286175 0.861848 0.362102 O\n0.931126 0.212899 0.138191 O\n0.431136 0.712680 0.138318 O\n0.461033 0.392169 0.135658 O\n0.961025 0.892289 0.135487 O\n0.680523 0.465922 0.635194 O\n0.181632 0.965509 0.635632 O\n0.827308 0.034246 0.361461 O\n0.327301 0.534101 0.361518 O\n0.034689 0.103299 0.861334 O\n0.535412 0.603953 0.861849 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.45600516998629,
"density_atomic": 0.11168351953066226,
"volume": 429.78588248037613,
"volume_molar": 5.392148085328422,
"formula_full": "Li16 Ti4 Cr4 O24",
"formula_reduced": "Li4TiCrO6",
"formula_anonymous": "ABC4D6",
"energy": -344.34852816,
"energy_per_atom": -7.17392767,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.86452816,
"band_gap": 0.9066,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.402000Z",
"spacegroup": 15
},
{
"id": "mp-1216110",
"created_at": "2022-09-04T14:45:11.854661Z",
"structure_string": "Y2 Al1 Fe3\n1.0\n4.528820 -2.613494 0.000000\n4.528820 2.613494 0.000000\n3.020624 0.000000 4.268066\nY Al Fe\n2 1 3\ndirect\n0.122073 0.122073 0.122073 Y\n0.877927 0.877927 0.877927 Y\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Y",
"Al",
"Fe"
],
"chemical_system": "Al-Fe-Y",
"density": 6.119379451144915,
"density_atomic": 0.05938592985041678,
"volume": 101.03403306326929,
"volume_molar": 10.140686144291696,
"formula_full": "Y2 Al1 Fe3",
"formula_reduced": "Y2AlFe3",
"formula_anonymous": "AB2C3",
"energy": -43.08732234,
"energy_per_atom": -7.18122039,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.08732234,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9560001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.135000Z",
"spacegroup": 166
},
{
"id": "mp-19025",
"created_at": "2022-09-04T14:45:11.598902Z",
"structure_string": "La1 Mn1 O3\n1.0\n3.944370 0.000000 0.000000\n0.000000 3.944370 0.000000\n0.000000 0.000000 3.944370\nLa Mn O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.544061474598911,
"density_atomic": 0.08147738150911393,
"volume": 61.36672420481146,
"volume_molar": 7.391181022829474,
"formula_full": "La1 Mn1 O3",
"formula_reduced": "LaMnO3",
"formula_anonymous": "ABC3",
"energy": -43.58621641,
"energy_per_atom": -8.717243282,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.85721641,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.000871,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.471000Z",
"spacegroup": 221
},
{
"id": "mp-1045644",
"created_at": "2022-09-04T14:45:11.980232Z",
"structure_string": "Li3 Co4 O8\n1.0\n2.942967 5.080461 0.000000\n-2.942967 5.080461 0.000000\n0.000000 1.730321 4.910664\nLi Co O\n3 4 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.244227 0.244227 0.020746 Co\n0.752620 0.247380 0.000000 Co\n0.247380 0.752620 0.000000 Co\n0.755773 0.755773 0.979254 Co\n0.125459 0.125459 0.786485 O\n0.605057 0.128281 0.787245 O\n0.128281 0.605057 0.787245 O\n0.623090 0.623090 0.765160 O\n0.874541 0.874541 0.213515 O\n0.394943 0.871719 0.212755 O\n0.871719 0.394943 0.212755 O\n0.376910 0.376910 0.234840 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.3485482223892635,
"density_atomic": 0.10214862606484242,
"volume": 146.84485320907032,
"volume_molar": 5.895469172710395,
"formula_full": "Li3 Co4 O8",
"formula_reduced": "Li3(CoO2)4",
"formula_anonymous": "A3B4C8",
"energy": -96.76469932,
"energy_per_atom": -6.450979954666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.71669932,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000122,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.623000Z",
"spacegroup": 12
},
{
"id": "mp-754849",
"created_at": "2022-09-04T14:44:58.648370Z",
"structure_string": "Li1 V4 O5 F7\n1.0\n-5.184407 0.002543 0.009116\n2.572040 -4.709824 0.013423\n-0.064680 2.805492 8.540315\nLi V O F\n1 4 5 7\ndirect\n0.814433 0.618516 0.593085 Li\n0.981034 0.016553 0.006535 V\n0.748891 0.518769 0.237639 V\n0.503979 0.959539 0.503177 V\n0.211851 0.492527 0.740691 V\n0.841946 0.250883 0.672516 O\n0.829234 0.231602 0.082513 O\n0.785409 0.731725 0.122004 O\n0.675716 0.750958 0.426661 O\n0.265496 0.760524 0.627876 O\n0.725945 0.276591 0.385082 F\n0.683342 0.744590 0.815193 F\n0.361640 0.277188 0.580106 F\n0.323400 0.238171 0.175098 F\n0.228364 0.256863 0.876392 F\n0.174076 0.751383 0.328313 F\n0.178198 0.762729 0.924084 F\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.3705539581528354,
"density_atomic": 0.08144229457146525,
"volume": 208.73675145636494,
"volume_molar": 7.3943652885609685,
"formula_full": "Li1 V4 O5 F7",
"formula_reduced": "LiV4O5F7",
"formula_anonymous": "AB4C5D7",
"energy": -124.02760063,
"energy_per_atom": -7.2957412135294115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.55860063,
"band_gap": 0.8641,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0004918,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.351000Z",
"spacegroup": 1
},
{
"id": "mp-1380189",
"created_at": "2022-09-04T14:45:12.018481Z",
"structure_string": "Li4 Mn2 V2 P6 O24\n1.0\n8.223876 0.000000 0.000000\n-3.989223 7.410670 0.000000\n-0.045852 -4.696145 7.541551\nLi Mn V P O\n4 2 2 6 24\ndirect\n0.915295 0.732314 0.858807 Li\n0.671763 0.067714 0.867818 Li\n0.328237 0.932286 0.132182 Li\n0.084705 0.267686 0.141193 Li\n0.649333 0.354331 0.948748 Mn\n0.350667 0.645669 0.051252 Mn\n0.144405 0.847114 0.436445 V\n0.855595 0.152886 0.563555 V\n0.246757 0.030970 0.745181 P\n0.961510 0.454622 0.753928 P\n0.534838 0.748907 0.751381 P\n0.465162 0.251093 0.248619 P\n0.038490 0.545378 0.246072 P\n0.753243 0.969030 0.254819 P\n0.205262 0.839042 0.908610 O\n0.097452 0.117751 0.711873 O\n0.454251 0.159096 0.794785 O\n0.818450 0.495276 0.791138 O\n0.142314 0.445342 0.912476 O\n0.512820 0.791000 0.891934 O\n0.194655 0.988166 0.578731 O\n0.859405 0.256315 0.725320 O\n0.008428 0.612320 0.583901 O\n0.512549 0.541236 0.802293 O\n0.737693 0.887914 0.730335 O\n0.381457 0.804990 0.572387 O\n0.618543 0.195010 0.427613 O\n0.262307 0.112086 0.269665 O\n0.487451 0.458764 0.197707 O\n0.991572 0.387680 0.416099 O\n0.140595 0.743685 0.274680 O\n0.805345 0.011834 0.421269 O\n0.487180 0.209000 0.108066 O\n0.857686 0.554658 0.087524 O\n0.181550 0.504724 0.208862 O\n0.545749 0.840904 0.205215 O\n0.902548 0.882249 0.288127 O\n0.794738 0.160958 0.091390 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.924094780654372,
"density_atomic": 0.08267779708350656,
"volume": 459.61553573590123,
"volume_molar": 7.283866978116862,
"formula_full": "Li4 Mn2 V2 P6 O24",
"formula_reduced": "Li2MnV(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -133.78379533,
"energy_per_atom": -3.520626192894737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.55979533,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0739682,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.757000Z",
"spacegroup": 2
},
{
"id": "mp-777657",
"created_at": "2022-09-04T14:44:58.660058Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n5.208160 0.000000 0.000000\n0.000000 5.967444 0.000000\n0.000000 0.000000 11.253820\nLi Co Si O\n4 4 4 16\ndirect\n0.697292 0.483970 0.172568 Li\n0.802708 0.483970 0.672568 Li\n0.197292 0.983970 0.327432 Li\n0.302708 0.983970 0.827432 Li\n0.822932 0.257470 0.422116 Co\n0.677068 0.257470 0.922116 Co\n0.322932 0.757470 0.077884 Co\n0.177068 0.757470 0.577884 Co\n0.183926 0.250482 0.077529 Si\n0.316074 0.250482 0.577529 Si\n0.683926 0.750482 0.422471 Si\n0.816074 0.750482 0.922471 Si\n0.250748 0.025101 0.157310 O\n0.249252 0.025101 0.657310 O\n0.870654 0.271961 0.062428 O\n0.178013 0.232884 0.446294 O\n0.321987 0.232884 0.946294 O\n0.629346 0.271961 0.562428 O\n0.289175 0.474580 0.147623 O\n0.210825 0.474580 0.647623 O\n0.749252 0.525101 0.842690 O\n0.750748 0.525101 0.342690 O\n0.678013 0.732884 0.053706 O\n0.370654 0.771961 0.437572 O\n0.821987 0.732884 0.553706 O\n0.129346 0.771961 0.937572 O\n0.789175 0.974580 0.352377 O\n0.710825 0.974580 0.852377 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 2.9996883903137808,
"density_atomic": 0.08005443503065236,
"volume": 349.7620086792064,
"volume_molar": 7.5225573170232956,
"formula_full": "Li4 Co4 Si4 O16",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
"energy": -201.65540903,
"energy_per_atom": -7.201978893928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.11140903,
"band_gap": 1.0903999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000882,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.889000Z",
"spacegroup": 33
},
{
"id": "mp-1209164",
"created_at": "2022-09-04T14:45:11.603797Z",
"structure_string": "Sm4 Cr8 O8\n1.0\n-4.226965 4.226965 -5.230344\n4.226965 -4.226965 -5.230344\n-4.226965 -4.226965 5.230344\nSm Cr O\n4 8 8\ndirect\n0.875000 0.125000 0.250000 Sm\n0.875000 0.625000 0.750000 Sm\n0.375000 0.125000 0.250000 Sm\n0.875000 0.125000 0.750000 Sm\n0.508629 0.216847 0.708218 Cr\n0.508629 0.800411 0.291782 Cr\n0.550411 0.758629 0.791782 Cr\n0.241371 0.449589 0.208218 Cr\n0.241371 0.033153 0.791782 Cr\n0.966847 0.758629 0.208218 Cr\n0.199589 0.491371 0.708218 Cr\n0.783153 0.491371 0.291782 Cr\n0.672003 0.504428 0.832425 O\n0.672003 0.839578 0.167575 O\n0.589578 0.922003 0.667575 O\n0.077997 0.410422 0.332425 O\n0.077997 0.745572 0.667575 O\n0.254428 0.922003 0.332425 O\n0.160422 0.327997 0.832425 O\n0.495572 0.327997 0.167575 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sm",
"Cr",
"O"
],
"chemical_system": "Cr-O-Sm",
"density": 5.088153967288729,
"density_atomic": 0.05350353134816054,
"volume": 373.807101999588,
"volume_molar": 11.255594926645983,
"formula_full": "Sm4 Cr8 O8",
"formula_reduced": "SmCr2O2",
"formula_anonymous": "AB2C2",
"energy": -156.10236003,
"energy_per_atom": -7.8051180015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.61436003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.4599814,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.693000Z",
"spacegroup": 141
},
{
"id": "mp-849606",
"created_at": "2022-09-04T14:44:58.672697Z",
"structure_string": "Cr8 O2 F22\n1.0\n-5.095478 0.008589 0.016020\n-2.539744 -4.699766 0.003851\n2.496277 -0.753631 16.731285\nCr O F\n8 2 22\ndirect\n0.745079 0.642798 0.128646 Cr\n0.756586 0.134721 0.620887 Cr\n0.501655 0.753734 0.749691 Cr\n0.508964 0.231566 0.246485 Cr\n0.249688 0.867695 0.375305 Cr\n0.249566 0.377461 0.875007 Cr\n0.992128 0.487390 0.502810 Cr\n0.997005 0.004895 0.000701 Cr\n0.746646 0.937555 0.187348 O\n0.814252 0.281612 0.531958 O\n0.813003 0.782960 0.032834 F\n0.754705 0.812988 0.562808 F\n0.757462 0.318360 0.064390 F\n0.684194 0.971096 0.714651 F\n0.685012 0.657467 0.408753 F\n0.683675 0.467425 0.217845 F\n0.813875 0.593794 0.842726 F\n0.813786 0.090524 0.341710 F\n0.313095 0.842201 0.093368 F\n0.751180 0.437316 0.687673 F\n0.262301 0.555557 0.310964 F\n0.684852 0.158129 0.907442 F\n0.185838 0.907130 0.656697 F\n0.183270 0.408084 0.157604 F\n0.179522 0.712138 0.467912 F\n0.315603 0.533256 0.781826 F\n0.317187 0.342734 0.593168 F\n0.312250 0.030636 0.282100 F\n0.245222 0.690194 0.937816 F\n0.243501 0.185929 0.437921 F\n0.252434 0.063472 0.812637 F\n0.186464 0.219182 0.968317 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Cr",
"O",
"F"
],
"chemical_system": "Cr-F-O",
"density": 3.5836574086269777,
"density_atomic": 0.07975232284931406,
"volume": 401.2422316584002,
"volume_molar": 7.551053743448169,
"formula_full": "Cr8 O2 F22",
"formula_reduced": "Cr4OF11",
"formula_anonymous": "AB4C11",
"energy": -221.39919332,
"energy_per_atom": -6.91872479125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.86919332,
"band_gap": 0.4849,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0008173,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.307000Z",
"spacegroup": 1
},
{
"id": "mp-1199946",
"created_at": "2022-09-04T14:45:06.837632Z",
"structure_string": "Ba8 Fe4 Sb4 S20\n1.0\n8.913288 0.000000 0.000000\n0.000000 9.048857 0.000000\n0.000000 0.000000 12.214810\nBa Fe Sb S\n8 4 4 20\ndirect\n0.007336 0.122319 0.823576 Ba\n0.492664 0.377681 0.323576 Ba\n0.507336 0.877681 0.176424 Ba\n0.992664 0.622319 0.676424 Ba\n0.992664 0.877681 0.176424 Ba\n0.507336 0.622319 0.676424 Ba\n0.492664 0.122319 0.823576 Ba\n0.007336 0.377681 0.323576 Ba\n0.250000 0.327293 0.594915 Fe\n0.250000 0.172707 0.094915 Fe\n0.750000 0.672707 0.405085 Fe\n0.750000 0.827293 0.905085 Fe\n0.250000 0.983481 0.522321 Sb\n0.250000 0.516519 0.022321 Sb\n0.750000 0.016519 0.477679 Sb\n0.750000 0.483481 0.977679 Sb\n0.049903 0.179234 0.554475 S\n0.450097 0.320766 0.054475 S\n0.549903 0.820766 0.445525 S\n0.950097 0.679234 0.945525 S\n0.950097 0.820766 0.445525 S\n0.549903 0.679234 0.945525 S\n0.450097 0.179234 0.554475 S\n0.049903 0.320766 0.054475 S\n0.250000 0.884026 0.709757 S\n0.250000 0.615974 0.209757 S\n0.750000 0.115974 0.290243 S\n0.750000 0.384026 0.790243 S\n0.250000 0.385277 0.772382 S\n0.250000 0.114723 0.272382 S\n0.750000 0.614723 0.227618 S\n0.750000 0.885277 0.727618 S\n0.250000 0.969990 0.994259 S\n0.250000 0.530010 0.494259 S\n0.750000 0.030010 0.005741 S\n0.750000 0.469990 0.505741 S\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ba",
"Fe",
"Sb",
"S"
],
"chemical_system": "Ba-Fe-S-Sb",
"density": 4.130059969160887,
"density_atomic": 0.03654131064655778,
"volume": 985.1863374088151,
"volume_molar": 16.480363329735386,
"formula_full": "Ba8 Fe4 Sb4 S20",
"formula_reduced": "Ba2FeSbS5",
"formula_anonymous": "ABC2D5",
"energy": -200.00730172,
"energy_per_atom": -5.555758381111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.94730172,
"band_gap": 0.5309000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.997709,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.190000Z",
"spacegroup": 62
},
{
"id": "mp-1041454",
"created_at": "2022-09-04T14:44:58.675406Z",
"structure_string": "Ba1 W4 O8\n1.0\n3.044871 -5.273871 0.000000\n3.044871 5.273871 0.000000\n0.000000 0.000000 7.282206\nBa W O\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.719735 W\n0.666667 0.333333 0.719735 W\n0.333333 0.666667 0.280265 W\n0.666667 0.333333 0.280265 W\n0.344983 0.344983 0.714116 O\n0.655017 0.000000 0.714116 O\n0.000000 0.655017 0.714116 O\n0.655017 0.655017 0.285884 O\n0.000000 0.344983 0.285884 O\n0.344983 0.000000 0.285884 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ba",
"W",
"O"
],
"chemical_system": "Ba-O-W",
"density": 7.1048336796688565,
"density_atomic": 0.05558428146636648,
"volume": 233.87906899302416,
"volume_molar": 10.8342513407211,
"formula_full": "Ba1 W4 O8",
"formula_reduced": "Ba(WO2)4",
"formula_anonymous": "AB4C8",
"energy": -112.24959302,
"energy_per_atom": -8.63458407846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.00159302,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999495,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.862000Z",
"spacegroup": 162
}
]
}