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=-decomposes_to&page=64",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=62",
"results": [
{
"id": "mp-761049",
"created_at": "2022-09-04T14:39:36.944047Z",
"structure_string": "Li18 V6 P16 O58\n1.0\n9.914841 0.000000 0.000000\n-4.944654 8.595470 0.000000\n-0.005735 -0.057876 13.753905\nLi V P O\n18 6 16 58\ndirect\n0.760306 0.098181 0.073563 Li\n0.905809 0.242823 0.563164 Li\n0.336222 0.100221 0.562187 Li\n0.656853 0.316591 0.376767 Li\n0.666548 0.334935 0.880503 Li\n0.333091 0.228726 0.066451 Li\n0.898618 0.666194 0.065262 Li\n0.236574 0.329690 0.433150 Li\n0.770095 0.659611 0.567844 Li\n0.098337 0.331827 0.937918 Li\n0.668342 0.765298 0.937949 Li\n0.325234 0.660587 0.625457 Li\n0.344223 0.683614 0.120901 Li\n0.104194 0.773874 0.433369 Li\n0.559955 0.011496 0.233964 Li\n0.233755 0.902518 0.939998 Li\n0.003855 0.998282 0.007371 Li\n0.046895 0.017034 0.498207 Li\n0.434497 0.431424 0.246264 V\n0.564783 0.563635 0.750396 V\n0.999875 0.435216 0.750910 V\n0.998263 0.565191 0.248531 V\n0.655458 0.895167 0.430736 V\n0.432386 0.000075 0.751747 V\n0.774177 0.090298 0.843806 P\n0.916212 0.229110 0.346240 P\n0.320053 0.091641 0.344723 P\n0.671583 0.338054 0.122305 P\n0.666550 0.331837 0.623045 P\n0.315496 0.226652 0.845575 P\n0.225907 0.314708 0.655853 P\n0.910588 0.684510 0.844433 P\n0.088148 0.314867 0.155110 P\n0.772565 0.680572 0.339883 P\n0.681855 0.773992 0.152681 P\n0.329651 0.658757 0.380931 P\n0.333670 0.666847 0.875999 P\n0.676758 0.906452 0.656347 P\n0.089696 0.774701 0.654775 P\n0.226091 0.907250 0.155114 P\n0.753348 0.998477 0.560932 O\n0.756227 0.078121 0.349646 O\n0.993496 0.223555 0.066702 O\n0.922418 0.249514 0.844672 O\n0.629833 0.109407 0.833244 O\n0.684880 0.200784 0.158322 O\n0.479601 0.108008 0.343307 O\n0.221622 0.000892 0.067412 O\n0.325917 0.077417 0.845818 O\n0.810826 0.324139 0.662605 O\n0.891540 0.369126 0.335860 O\n0.514221 0.187933 0.661530 O\n0.670502 0.350833 0.012572 O\n0.668972 0.334352 0.513360 O\n0.515021 0.326529 0.161755 O\n0.890451 0.520502 0.833091 O\n0.811353 0.494905 0.164484 O\n0.326168 0.250600 0.341479 O\n0.213907 0.213797 0.750087 O\n0.227232 0.222724 0.566825 O\n0.225713 0.230543 0.934021 O\n0.479177 0.369558 0.834185 O\n0.674399 0.484275 0.663138 O\n0.247449 0.325704 0.153258 O\n0.629195 0.519207 0.335361 O\n0.922966 0.675038 0.348116 O\n0.000643 0.213186 0.250947 O\n0.010428 0.233637 0.435524 O\n0.997462 0.774139 0.565485 O\n0.078052 0.327654 0.655497 O\n0.370268 0.477875 0.665092 O\n0.750602 0.673193 0.843647 O\n0.321998 0.509541 0.339695 O\n0.519617 0.627477 0.167428 O\n0.770472 0.762723 0.065231 O\n0.763960 0.773583 0.431007 O\n0.786160 0.785100 0.249384 O\n0.673180 0.750778 0.652460 O\n0.189190 0.514850 0.835814 O\n0.107321 0.478474 0.166911 O\n0.485560 0.675197 0.835286 O\n0.333994 0.664528 0.985439 O\n0.345903 0.668487 0.491067 O\n0.484403 0.805844 0.343154 O\n0.108277 0.630070 0.663793 O\n0.188185 0.671442 0.344751 O\n0.671326 0.919663 0.153270 O\n0.787970 0.006354 0.743502 O\n0.770573 0.992857 0.929428 O\n0.513765 0.884672 0.667777 O\n0.324780 0.811309 0.837790 O\n0.364590 0.883250 0.160505 O\n0.071014 0.751218 0.158060 O\n0.003962 0.774220 0.933098 O\n0.999511 0.785688 0.749191 O\n0.249590 0.923317 0.654711 O\n0.218965 0.001794 0.433194 O\n0.218672 0.999783 0.250644 O\n",
"nsites": 98,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.626687670014616,
"density_atomic": 0.0836073912305281,
"volume": 1172.1451723064483,
"volume_molar": 7.202880835493761,
"formula_full": "Li18 V6 P16 O58",
"formula_reduced": "Li9V3P8O29",
"formula_anonymous": "A3B8C9D29",
"energy": -728.31917346,
"energy_per_atom": -7.431828300612245,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -678.27317346,
"band_gap": 1.5394,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.000915,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.108000Z",
"spacegroup": 1
},
{
"id": "mp-754192",
"created_at": "2022-09-04T14:39:36.946606Z",
"structure_string": "Tm4 Ti2 O10\n1.0\n2.026700 -5.440149 0.000000\n2.026700 5.440149 0.000000\n0.000000 0.000000 10.425109\nTm Ti O\n4 2 10\ndirect\n0.142781 0.857219 0.931115 Tm\n0.142781 0.857219 0.568885 Tm\n0.857219 0.142781 0.068885 Tm\n0.857219 0.142781 0.431115 Tm\n0.173562 0.826438 0.250000 Ti\n0.826438 0.173562 0.750000 Ti\n0.051105 0.948895 0.376884 O\n0.051105 0.948895 0.123116 O\n0.707610 0.292390 0.910283 O\n0.707610 0.292390 0.589717 O\n0.270718 0.729282 0.750000 O\n0.729282 0.270718 0.250000 O\n0.292390 0.707610 0.089717 O\n0.292390 0.707610 0.410283 O\n0.948895 0.051105 0.623116 O\n0.948895 0.051105 0.876884 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Tm",
"Ti",
"O"
],
"chemical_system": "O-Ti-Tm",
"density": 6.728289990365334,
"density_atomic": 0.069599980881866,
"volume": 229.88512061745027,
"volume_molar": 8.652503468674148,
"formula_full": "Tm4 Ti2 O10",
"formula_reduced": "Tm2TiO5",
"formula_anonymous": "AB2C5",
"energy": -144.85586129,
"energy_per_atom": -9.053491330625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.98586129,
"band_gap": 2.7622,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.53e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.237000Z",
"spacegroup": 63
},
{
"id": "mp-972639",
"created_at": "2022-09-04T14:39:36.954399Z",
"structure_string": "Sm1 Dy1 Ir2\n1.0\n0.000000 3.469344 3.469344\n3.469344 0.000000 3.469344\n3.469344 3.469344 0.000000\nSm Dy Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Dy\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sm",
"Dy",
"Ir"
],
"chemical_system": "Dy-Ir-Sm",
"density": 13.864140080907314,
"density_atomic": 0.047894749194706744,
"volume": 83.51646197663092,
"volume_molar": 12.573697245011482,
"formula_full": "Sm1 Dy1 Ir2",
"formula_reduced": "SmDyIr2",
"formula_anonymous": "ABC2",
"energy": -29.95150332,
"energy_per_atom": -7.48787583,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.95150332,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.39e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.617000Z",
"spacegroup": 225
},
{
"id": "mp-1078860",
"created_at": "2022-09-04T14:39:36.956600Z",
"structure_string": "Sr2 Ge2 Au6\n1.0\n6.390659 0.000000 0.000000\n0.000000 6.390659 0.000000\n0.000000 0.000000 5.595344\nSr Ge Au\n2 2 6\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.732397 Ge\n0.000000 0.500000 0.267603 Ge\n0.250000 0.250000 0.500000 Au\n0.250000 0.750000 0.500000 Au\n0.750000 0.250000 0.500000 Au\n0.750000 0.750000 0.500000 Au\n0.500000 0.000000 0.178082 Au\n0.000000 0.500000 0.821918 Au\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sr",
"Ge",
"Au"
],
"chemical_system": "Au-Ge-Sr",
"density": 10.916748266055167,
"density_atomic": 0.04376046405960194,
"volume": 228.5167722714265,
"volume_molar": 13.761601686393954,
"formula_full": "Sr2 Ge2 Au6",
"formula_reduced": "SrGeAu3",
"formula_anonymous": "ABC3",
"energy": -37.46642253,
"energy_per_atom": -3.746642253,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.46642253,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012014,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.744000Z",
"spacegroup": 129
},
{
"id": "mp-774795",
"created_at": "2022-09-04T14:39:36.956990Z",
"structure_string": "Na8 Mn4 P4 C4 O28\n1.0\n5.177240 0.000000 0.000000\n-0.208984 8.918630 0.000000\n-0.059832 -0.132302 13.428411\nNa Mn P C O\n8 4 4 4 28\ndirect\n0.243133 0.749507 0.994349 Na\n0.245530 0.759691 0.754657 Na\n0.246354 0.755270 0.494479 Na\n0.248049 0.744841 0.258292 Na\n0.755243 0.241815 0.745785 Na\n0.755353 0.238585 0.498828 Na\n0.755108 0.255241 0.005762 Na\n0.230238 0.085804 0.138751 Na\n0.783695 0.648190 0.624265 Mn\n0.777160 0.645469 0.125688 Mn\n0.223314 0.354245 0.874246 Mn\n0.208200 0.343980 0.369421 Mn\n0.706596 0.579914 0.877810 P\n0.709071 0.575399 0.372446 P\n0.289374 0.421079 0.625773 P\n0.301935 0.421137 0.122728 P\n0.730339 0.924971 0.624811 C\n0.721454 0.932681 0.123593 C\n0.266144 0.071158 0.376813 C\n0.276325 0.072606 0.875181 C\n0.270697 0.932182 0.878628 O\n0.286501 0.931407 0.374928 O\n0.950995 0.852817 0.625166 O\n0.937419 0.854174 0.127265 O\n0.507459 0.854056 0.126336 O\n0.530355 0.832153 0.625571 O\n0.778188 0.670262 0.974154 O\n0.782187 0.673295 0.786681 O\n0.777779 0.675325 0.463508 O\n0.777944 0.664713 0.276351 O\n0.402146 0.552066 0.877368 O\n0.408580 0.541995 0.371994 O\n0.155939 0.576576 0.626138 O\n0.168532 0.574066 0.123775 O\n0.834229 0.424912 0.876806 O\n0.852287 0.425658 0.376577 O\n0.591955 0.454324 0.625794 O\n0.602447 0.453584 0.117322 O\n0.221328 0.333155 0.721219 O\n0.214105 0.327299 0.534178 O\n0.236639 0.323524 0.212403 O\n0.228676 0.324240 0.028802 O\n0.482931 0.157472 0.874316 O\n0.460531 0.167256 0.377326 O\n0.058750 0.149695 0.873929 O\n0.041911 0.137761 0.374029 O\n0.719839 0.064343 0.623838 O\n0.734183 0.073381 0.117970 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.7412878941252674,
"density_atomic": 0.07741411748903806,
"volume": 620.0419452795139,
"volume_molar": 7.779124732453021,
"formula_full": "Na8 Mn4 P4 C4 O28",
"formula_reduced": "Na2MnPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -355.02267356000004,
"energy_per_atom": -7.396305699166668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.11467356,
"band_gap": 0.6119000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.998515,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.425000Z",
"spacegroup": 1
},
{
"id": "mp-752522",
"created_at": "2022-09-04T14:39:36.953340Z",
"structure_string": "Li2 Fe2 P4 H3 O16\n1.0\n4.944326 0.000000 0.000000\n-1.790792 7.352311 0.000000\n-0.162369 -0.105302 8.155295\nLi Fe P H O\n2 2 4 3 16\ndirect\n0.388700 0.846802 0.128810 Li\n0.598732 0.153238 0.873813 Li\n0.498006 0.998952 0.501748 Fe\n0.002270 0.500365 0.000071 Fe\n0.110524 0.251656 0.663829 P\n0.372741 0.236150 0.155850 P\n0.624887 0.757233 0.841408 P\n0.884790 0.750517 0.336563 P\n0.452518 0.479667 0.604873 H\n0.549985 0.514740 0.381282 H\n0.956695 0.978798 0.985769 H\n0.988980 0.700434 0.168516 O\n0.129898 0.843300 0.445207 O\n0.179121 0.368068 0.167389 O\n0.253302 0.437268 0.577686 O\n0.368853 0.668940 0.943649 O\n0.546873 0.815788 0.672214 O\n0.252049 0.058929 0.056183 O\n0.332362 0.138924 0.683886 O\n0.663194 0.863211 0.316139 O\n0.753174 0.940982 0.943479 O\n0.449555 0.186914 0.330889 O\n0.634032 0.335331 0.060141 O\n0.740249 0.564965 0.423499 O\n0.825372 0.632199 0.831755 O\n0.864856 0.158369 0.555518 O\n0.004444 0.300247 0.831807 O\n",
"nsites": 27,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P",
"density": 2.8480880628284777,
"density_atomic": 0.09107372955638812,
"volume": 296.4630978825019,
"volume_molar": 6.612379650348462,
"formula_full": "Li2 Fe2 P4 H3 O16",
"formula_reduced": "Li2Fe2P4H3O16",
"formula_anonymous": "A2B2C3D4E16",
"energy": -191.42508706,
"energy_per_atom": -7.08981803925926,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.92108706,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.2598171,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.215000Z",
"spacegroup": 1
},
{
"id": "mp-1245009",
"created_at": "2022-09-04T14:39:36.962643Z",
"structure_string": "Li68 O34\n1.0\n9.593182 0.272761 -0.149923\n0.244697 10.076166 0.144443\n-0.147471 0.152937 10.378521\nLi O\n68 34\ndirect\n0.592731 0.725585 0.328750 Li\n0.273682 0.250755 0.338608 Li\n0.897734 0.170385 0.045988 Li\n0.025417 0.374965 0.593284 Li\n0.646462 0.305629 0.994170 Li\n0.812398 0.647522 0.581992 Li\n0.656175 0.986772 0.882748 Li\n0.167689 0.543827 0.081250 Li\n0.976772 0.454611 0.053296 Li\n0.934471 0.624693 0.801079 Li\n0.087462 0.078640 0.354632 Li\n0.557972 0.925575 0.421615 Li\n0.808798 0.660504 0.365320 Li\n0.480790 0.335767 0.813046 Li\n0.427409 0.336026 0.199808 Li\n0.813126 0.435844 0.230248 Li\n0.392622 0.566158 0.951270 Li\n0.307701 0.850354 0.982774 Li\n0.566369 0.181339 0.330670 Li\n0.066334 0.132014 0.579077 Li\n0.210815 0.425103 0.798654 Li\n0.625143 0.521082 0.742891 Li\n0.269794 0.497226 0.294090 Li\n0.602275 0.767544 0.618947 Li\n0.559757 0.516981 0.104440 Li\n0.714913 0.290148 0.741641 Li\n0.163851 0.640760 0.758683 Li\n0.599075 0.093038 0.671657 Li\n0.029457 0.399133 0.380379 Li\n0.913430 0.859102 0.076696 Li\n0.063647 0.936901 0.887857 Li\n0.023867 0.611452 0.299732 Li\n0.320603 0.645658 0.508237 Li\n0.765858 0.713940 0.145958 Li\n0.825066 0.827221 0.797285 Li\n0.053729 0.921765 0.644441 Li\n0.108444 0.591527 0.520693 Li\n0.087901 0.039572 0.107635 Li\n0.761612 0.494934 0.934393 Li\n0.593213 0.444002 0.346227 Li\n0.631136 0.702265 0.895842 Li\n0.067647 0.263186 0.198328 Li\n0.511046 0.144207 0.002009 Li\n0.752935 0.221070 0.203040 Li\n0.897910 0.183605 0.384553 Li\n0.371820 0.693769 0.198391 Li\n0.865871 0.954386 0.302002 Li\n0.399218 0.425210 0.560579 Li\n0.016114 0.813993 0.416653 Li\n0.281298 0.852728 0.736801 Li\n0.146881 0.164652 0.793311 Li\n0.804481 0.902953 0.555787 Li\n0.556919 0.887668 0.086791 Li\n0.333931 0.824949 0.393608 Li\n0.970449 0.314315 0.875429 Li\n0.868391 0.108658 0.808979 Li\n0.777160 0.395013 0.529817 Li\n0.249777 0.121092 0.992166 Li\n0.835079 0.115748 0.592136 Li\n0.382030 0.969662 0.583639 Li\n0.389192 0.034236 0.173560 Li\n0.388372 0.645556 0.714869 Li\n0.299085 0.177418 0.552258 Li\n0.111500 0.790582 0.212705 Li\n0.392245 0.101785 0.821559 Li\n0.559426 0.277190 0.499150 Li\n0.120955 0.719875 0.929908 Li\n0.271112 0.333638 0.035606 Li\n0.242882 0.177882 0.169442 O\n0.195580 0.693859 0.366984 O\n0.060970 0.455900 0.214251 O\n0.567290 0.215102 0.150071 O\n0.491272 0.095036 0.503405 O\n0.117042 0.241727 0.446991 O\n0.571824 0.494640 0.917288 O\n0.734890 0.291221 0.381133 O\n0.355984 0.515983 0.124382 O\n0.068113 0.517413 0.908135 O\n0.675339 0.579419 0.239994 O\n0.832513 0.348135 0.035839 O\n0.120004 0.855426 0.051023 O\n0.960950 0.993287 0.482717 O\n0.028647 0.788080 0.765208 O\n0.937373 0.109675 0.218762 O\n0.588085 0.392031 0.631759 O\n0.416131 0.993636 0.982768 O\n0.743142 0.657376 0.750524 O\n0.605867 0.177974 0.846363 O\n0.027705 0.116133 0.928165 O\n0.295460 0.267592 0.866870 O\n0.411368 0.374464 0.382607 O\n0.914924 0.257235 0.688480 O\n0.458881 0.854689 0.258137 O\n0.762436 0.988148 0.709087 O\n0.225642 0.038915 0.676582 O\n0.920194 0.776241 0.253661 O\n0.934057 0.530362 0.482970 O\n0.727971 0.830145 0.996395 O\n0.313835 0.712788 0.862766 O\n0.705868 0.782141 0.468645 O\n0.249897 0.525700 0.638118 O\n0.403975 0.787338 0.581723 O\n",
"nsites": 102,
"nelements": 2,
"elements": [
"Li",
"O"
],
"chemical_system": "Li-O",
"density": 1.6835606574999094,
"density_atomic": 0.10178879765639798,
"volume": 1002.0749075385974,
"volume_molar": 5.916309946334723,
"formula_full": "Li68 O34",
"formula_reduced": "Li2O",
"formula_anonymous": "AB2",
"energy": -491.81162387,
"energy_per_atom": -4.821682586960784,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -468.45362387,
"band_gap": 2.723,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049899,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.170000Z",
"spacegroup": 1
},
{
"id": "mp-1048946",
"created_at": "2022-09-04T14:39:36.970853Z",
"structure_string": "Ca2 Co4 O8\n1.0\n5.589007 -3.052518 0.000000\n5.589007 3.052518 0.000000\n3.921829 0.000000 5.017381\nCa Co O\n2 4 8\ndirect\n0.001699 0.001699 0.001699 Ca\n0.625802 0.625802 0.625802 Ca\n0.235027 0.235027 0.235027 Co\n0.627144 0.627144 0.121303 Co\n0.121303 0.627144 0.627144 Co\n0.627144 0.121303 0.627144 Co\n0.368961 0.841752 0.368961 O\n0.841752 0.368961 0.368961 O\n0.368961 0.368961 0.841752 O\n0.381678 0.381678 0.381678 O\n0.861884 0.861884 0.861884 O\n0.879049 0.879049 0.430548 O\n0.430548 0.879049 0.879049 O\n0.879049 0.430548 0.879049 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Co",
"O"
],
"chemical_system": "Ca-Co-O",
"density": 4.305450546787996,
"density_atomic": 0.08177641583665855,
"volume": 171.19850334311315,
"volume_molar": 7.364153464525414,
"formula_full": "Ca2 Co4 O8",
"formula_reduced": "Ca(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -96.15350939,
"energy_per_atom": -6.868107813571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.10550939,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000747,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.845000Z",
"spacegroup": 160
},
{
"id": "mp-1247062",
"created_at": "2022-09-04T14:39:36.972058Z",
"structure_string": "Mn4 Ir4 N8\n1.0\n5.092517 0.000000 0.000000\n0.000000 6.493863 0.000000\n0.000000 0.000000 5.275144\nMn Ir N\n4 4 8\ndirect\n0.622504 0.344832 0.047064 Mn\n0.377496 0.655168 0.547064 Mn\n0.877496 0.844832 0.547064 Mn\n0.122504 0.155168 0.047064 Mn\n0.568670 0.839380 0.965227 Ir\n0.431330 0.160620 0.465227 Ir\n0.931330 0.339380 0.465227 Ir\n0.068670 0.660620 0.965227 Ir\n0.565628 0.439058 0.395089 N\n0.434372 0.560942 0.895089 N\n0.934372 0.939058 0.895089 N\n0.065628 0.060942 0.395089 N\n0.558743 0.863929 0.362619 N\n0.441257 0.136071 0.862619 N\n0.941257 0.363929 0.862619 N\n0.058743 0.636071 0.362619 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mn",
"Ir",
"N"
],
"chemical_system": "Ir-Mn-N",
"density": 10.477020396151062,
"density_atomic": 0.09171704494360408,
"volume": 174.44958033523915,
"volume_molar": 6.565999551885863,
"formula_full": "Mn4 Ir4 N8",
"formula_reduced": "MnIrN2",
"formula_anonymous": "ABC2",
"energy": -138.37921805,
"energy_per_atom": -8.648701128125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.49121805,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0089201,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.270000Z",
"spacegroup": 33
},
{
"id": "mp-1191547",
"created_at": "2022-09-04T14:39:36.978233Z",
"structure_string": "Na2 H10 C2 O8\n1.0\n0.000000 -3.735741 0.000000\n-7.157800 0.000000 2.815688\n-0.081985 0.000000 -8.212090\nNa H C O\n2 10 2 8\ndirect\n0.193418 0.188176 0.654713 Na\n0.693418 0.811824 0.345287 Na\n0.605652 0.337968 0.472528 H\n0.105652 0.662032 0.527472 H\n0.715581 0.501872 0.645118 H\n0.215581 0.498128 0.354882 H\n0.258310 0.316279 0.059317 H\n0.758310 0.683721 0.940683 H\n0.007624 0.452269 0.999110 H\n0.507624 0.547731 0.000890 H\n0.030349 0.035331 0.110086 H\n0.530349 0.964669 0.889914 H\n0.188187 0.103222 0.231203 C\n0.688187 0.896778 0.768797 C\n0.194329 0.023050 0.341369 O\n0.694329 0.976950 0.658631 O\n0.348669 0.254463 0.244857 O\n0.848669 0.745537 0.755143 O\n0.208584 0.361070 0.961517 O\n0.708584 0.638930 0.038483 O\n0.683996 0.365827 0.594012 O\n0.183996 0.634173 0.405988 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"H",
"C",
"O"
],
"chemical_system": "C-H-Na-O",
"density": 1.5673207197010368,
"density_atomic": 0.09979537877979512,
"volume": 220.45108970971899,
"volume_molar": 6.034488604215069,
"formula_full": "Na2 H10 C2 O8",
"formula_reduced": "NaH5CO4",
"formula_anonymous": "ABC4D5",
"energy": -125.16801556,
"energy_per_atom": -5.689455252727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.67201556,
"band_gap": 5.1155,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017504,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.063000Z",
"spacegroup": 4
},
{
"id": "mp-652791",
"created_at": "2022-09-04T14:39:37.005312Z",
"structure_string": "Re8 Sn4 C40 Cl8 O40\n1.0\n13.904904 0.000000 0.000000\n0.000000 11.943329 0.000000\n0.000000 6.758773 15.453777\nRe Sn C Cl O\n8 4 40 8 40\ndirect\n0.256639 0.693009 0.317271 Re\n0.285410 0.607553 0.717537 Re\n0.214590 0.607553 0.217537 Re\n0.785410 0.392447 0.782463 Re\n0.243361 0.693009 0.817271 Re\n0.743361 0.306991 0.682729 Re\n0.756639 0.306991 0.182729 Re\n0.714590 0.392447 0.282463 Re\n0.246767 0.907706 0.196671 Sn\n0.753233 0.092294 0.803329 Sn\n0.746767 0.092294 0.303329 Sn\n0.253233 0.907706 0.696671 Sn\n0.138713 0.229562 0.817542 C\n0.602781 0.532153 0.449276 C\n0.903198 0.271489 0.839842 C\n0.031139 0.983924 0.462764 C\n0.281104 0.331264 0.984048 C\n0.361287 0.229562 0.317542 C\n0.047545 0.183201 0.015573 C\n0.718896 0.668736 0.015952 C\n0.932201 0.952392 0.487069 C\n0.378689 0.173580 0.814893 C\n0.781104 0.668736 0.515952 C\n0.547545 0.816799 0.484427 C\n0.468861 0.983924 0.962764 C\n0.665552 0.351904 0.852618 C\n0.102781 0.467847 0.050724 C\n0.621311 0.826420 0.185107 C\n0.218896 0.331264 0.484048 C\n0.968861 0.016076 0.537236 C\n0.432201 0.047608 0.012931 C\n0.067799 0.047608 0.512931 C\n0.861287 0.770438 0.182458 C\n0.596802 0.271489 0.339842 C\n0.638713 0.770438 0.682458 C\n0.998387 0.042384 0.798895 C\n0.567799 0.952392 0.987069 C\n0.334448 0.648096 0.147382 C\n0.001613 0.957616 0.201105 C\n0.834448 0.351904 0.352618 C\n0.403198 0.728511 0.660158 C\n0.952455 0.816799 0.984427 C\n0.397219 0.467847 0.550724 C\n0.452455 0.183201 0.515573 C\n0.878689 0.826420 0.685107 C\n0.501613 0.042384 0.298895 C\n0.531139 0.016076 0.037236 C\n0.096802 0.728511 0.160158 C\n0.897219 0.532153 0.949276 C\n0.121311 0.173580 0.314893 C\n0.165552 0.648096 0.647382 C\n0.498387 0.957616 0.701105 C\n0.415885 0.671615 0.349937 Cl\n0.130892 0.718054 0.394550 Cl\n0.630892 0.281946 0.105450 Cl\n0.369108 0.718054 0.894550 Cl\n0.869108 0.281946 0.605450 Cl\n0.584115 0.328385 0.650063 Cl\n0.084115 0.671615 0.849937 Cl\n0.915885 0.328385 0.150063 Cl\n0.871381 0.673372 0.233444 O\n0.561708 0.979016 0.736309 O\n0.638277 0.905150 0.972418 O\n0.878317 0.841044 0.952494 O\n0.438292 0.020984 0.263691 O\n0.344957 0.770148 0.601529 O\n0.138277 0.094850 0.527582 O\n0.800883 0.690140 0.445411 O\n0.361723 0.094850 0.027582 O\n0.903344 0.341470 0.394328 O\n0.864118 0.464206 0.924519 O\n0.061708 0.020984 0.763691 O\n0.135882 0.535794 0.075481 O\n0.635882 0.464206 0.424519 O\n0.096656 0.658530 0.605672 O\n0.628619 0.673372 0.733444 O\n0.621683 0.841044 0.452494 O\n0.817603 0.544727 0.727704 O\n0.199117 0.309860 0.554589 O\n0.403344 0.658530 0.105672 O\n0.332895 0.135455 0.774876 O\n0.300883 0.309860 0.054589 O\n0.182397 0.455273 0.272296 O\n0.596656 0.341470 0.894328 O\n0.167105 0.135455 0.274876 O\n0.938292 0.979016 0.236309 O\n0.699117 0.690140 0.945411 O\n0.128619 0.326628 0.766556 O\n0.121683 0.158956 0.047506 O\n0.364118 0.535794 0.575481 O\n0.378317 0.158956 0.547506 O\n0.317603 0.455273 0.772296 O\n0.655043 0.229852 0.398471 O\n0.371381 0.326628 0.266556 O\n0.861723 0.905150 0.472418 O\n0.844957 0.229852 0.898471 O\n0.155043 0.770148 0.101529 O\n0.667105 0.864545 0.225124 O\n0.682397 0.544727 0.227704 O\n0.832895 0.864545 0.725124 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Re",
"Sn",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-O-Re-Sn",
"density": 2.179519262721222,
"density_atomic": 0.03896475665239277,
"volume": 2566.421776789389,
"volume_molar": 15.455353189355,
"formula_full": "Re8 Sn4 C40 Cl8 O40",
"formula_reduced": "Re2SnC10(ClO5)2",
"formula_anonymous": "AB2C2D10E10",
"energy": -744.74971554,
"energy_per_atom": -7.4474971554,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -712.35771554,
"band_gap": 0.1252999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013652,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.433000Z",
"spacegroup": 14
},
{
"id": "mp-558442",
"created_at": "2022-09-04T14:39:34.742142Z",
"structure_string": "Cr6 B14 I2 O26\n1.0\n0.000000 6.170517 6.170517\n6.170517 0.000000 6.170517\n6.170517 6.170517 0.000000\nCr B I O\n6 14 2 26\ndirect\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.250000 0.750000 0.750000 B\n0.420253 0.420253 0.420253 B\n0.750000 0.250000 0.750000 B\n0.920253 0.920253 0.239240 B\n0.250000 0.250000 0.750000 B\n0.239240 0.920253 0.920253 B\n0.750000 0.250000 0.250000 B\n0.250000 0.750000 0.250000 B\n0.739240 0.420253 0.420253 B\n0.750000 0.750000 0.250000 B\n0.420253 0.739240 0.420253 B\n0.420253 0.420253 0.739240 B\n0.920253 0.239240 0.920253 B\n0.920253 0.920253 0.920253 B\n0.250000 0.250000 0.250000 I\n0.750000 0.750000 0.750000 I\n0.795048 0.245738 0.564327 O\n0.245738 0.394887 0.564327 O\n0.394887 0.795048 0.564327 O\n0.500000 0.500000 0.500000 O\n0.295048 0.064327 0.745738 O\n0.064327 0.295048 0.894887 O\n0.564327 0.795048 0.245738 O\n0.000000 0.000000 0.000000 O\n0.795048 0.564327 0.394887 O\n0.795048 0.394887 0.245738 O\n0.745738 0.894887 0.295048 O\n0.745738 0.295048 0.064327 O\n0.245738 0.795048 0.394887 O\n0.894887 0.295048 0.745738 O\n0.245738 0.564327 0.795048 O\n0.295048 0.894887 0.064327 O\n0.394887 0.564327 0.245738 O\n0.394887 0.245738 0.795048 O\n0.064327 0.745738 0.295048 O\n0.295048 0.745738 0.894887 O\n0.745738 0.064327 0.894887 O\n0.564327 0.394887 0.795048 O\n0.894887 0.064327 0.295048 O\n0.564327 0.245738 0.394887 O\n0.064327 0.894887 0.745738 O\n0.894887 0.745738 0.064327 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cr",
"B",
"I",
"O"
],
"chemical_system": "B-Cr-I-O",
"density": 4.004348410177127,
"density_atomic": 0.10215193138996925,
"volume": 469.88832562311524,
"volume_molar": 5.895278413298156,
"formula_full": "Cr6 B14 I2 O26",
"formula_reduced": "Cr3B7IO13",
"formula_anonymous": "AB3C7D13",
"energy": -406.8169884400001,
"energy_per_atom": -8.475353925833335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.20298844,
"band_gap": 1.7271999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.085000Z",
"spacegroup": 219
}
]
}