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_theoretical&page=12156",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12154",
"results": [
{
"id": "mp-40502",
"created_at": "2022-09-04T14:48:06.423191Z",
"structure_string": "Cs4 Ti4 Co4 O4 F20\n1.0\n-4.216381 5.964754 0.000575\n-0.000319 0.000497 7.485620\n8.738739 6.181037 0.000265\nCs Ti Co O F\n4 4 4 4 20\ndirect\n0.999889 0.750081 0.378694 Cs\n0.499955 0.249828 0.878632 Cs\n0.000112 0.249915 0.621305 Cs\n0.500047 0.750170 0.121367 Cs\n0.249945 0.249176 0.249957 Ti\n0.750054 0.750828 0.750046 Ti\n0.750048 0.249206 0.249960 Ti\n0.249950 0.750796 0.750041 Ti\n0.500001 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000001 0.000000 Co\n0.499999 0.000001 0.500001 Co\n0.999951 0.249656 0.288743 O\n0.499992 0.750235 0.788689 O\n0.000051 0.750345 0.711259 O\n0.500008 0.249765 0.211309 O\n0.999859 0.749689 0.071522 F\n0.499659 0.250404 0.571726 F\n0.000143 0.250313 0.928478 F\n0.500340 0.749595 0.428273 F\n0.291105 0.435949 0.375236 F\n0.788746 0.937132 0.876448 F\n0.708669 0.436155 0.375183 F\n0.211270 0.937112 0.876444 F\n0.288998 0.062637 0.376251 F\n0.791232 0.563956 0.875243 F\n0.288977 0.937281 0.623710 F\n0.791313 0.436142 0.124803 F\n0.711020 0.062720 0.376289 F\n0.208683 0.563860 0.875196 F\n0.711002 0.937363 0.623749 F\n0.208768 0.436043 0.124756 F\n0.291335 0.563843 0.624818 F\n0.788731 0.062887 0.123557 F\n0.708894 0.564051 0.624765 F\n0.211254 0.062866 0.123552 F\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Cs",
"Ti",
"Co",
"O",
"F"
],
"chemical_system": "Co-Cs-F-O-Ti",
"density": 3.980010810705595,
"density_atomic": 0.06150997280851858,
"volume": 585.270946421461,
"volume_molar": 9.790511172467934,
"formula_full": "Cs4 Ti4 Co4 O4 F20",
"formula_reduced": "CsTiCoOF5",
"formula_anonymous": "ABCDE5",
"energy": -233.92924372,
"energy_per_atom": -6.4980345477777774,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.38924372,
"band_gap": 2.3608,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.700000Z",
"spacegroup": 74
},
{
"id": "mp-1202961",
"created_at": "2022-09-04T14:48:06.426049Z",
"structure_string": "Mn2 Fe4 P4 O36\n1.0\n6.868956 0.000000 0.000000\n-0.819405 10.011313 0.000000\n-3.070373 -3.146292 9.271779\nMn Fe P O\n2 4 4 36\ndirect\n0.651880 0.501924 0.280375 Mn\n0.348120 0.498076 0.719625 Mn\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.737247 0.998787 0.247455 Fe\n0.262753 0.001213 0.752545 Fe\n0.555056 0.805473 0.907323 P\n0.444944 0.194527 0.092677 P\n0.864172 0.814196 0.459946 P\n0.135828 0.185804 0.540054 P\n0.546474 0.873968 0.059041 O\n0.453526 0.126032 0.940959 O\n0.750902 0.874822 0.887122 O\n0.249098 0.125178 0.112878 O\n0.559258 0.645120 0.875696 O\n0.440742 0.354880 0.124304 O\n0.357041 0.822096 0.794697 O\n0.642959 0.177904 0.205303 O\n0.816069 0.828060 0.307362 O\n0.183931 0.171940 0.692638 O\n0.832659 0.654467 0.445322 O\n0.167341 0.345533 0.554678 O\n0.089863 0.878784 0.554679 O\n0.910137 0.121216 0.445321 O\n0.719418 0.888564 0.538560 O\n0.280582 0.111436 0.461440 O\n0.945280 0.019344 0.166220 O\n0.054720 0.980656 0.833780 O\n0.506368 0.985773 0.317868 O\n0.493632 0.014227 0.682132 O\n0.121350 0.786484 0.033769 O\n0.878650 0.213516 0.966231 O\n0.337252 0.830391 0.368117 O\n0.662748 0.169609 0.631883 O\n0.517359 0.627757 0.203077 O\n0.482641 0.372243 0.796923 O\n0.834582 0.472795 0.194576 O\n0.165418 0.527205 0.805424 O\n0.696951 0.388044 0.388699 O\n0.303049 0.611956 0.611301 O\n0.425789 0.556616 0.364603 O\n0.574211 0.443384 0.635397 O\n0.049185 0.720469 0.097444 O\n0.950815 0.279531 0.902556 O\n0.115245 0.427679 0.285956 O\n0.884755 0.572321 0.714044 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mn-O-P",
"density": 2.690661289430767,
"density_atomic": 0.07214612106943745,
"volume": 637.5949159585036,
"volume_molar": 8.347144199483651,
"formula_full": "Mn2 Fe4 P4 O36",
"formula_reduced": "MnFe2(PO9)2",
"formula_anonymous": "AB2C2D18",
"energy": -280.28359271,
"energy_per_atom": -6.0931215806521735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.12759271,
"band_gap": 0.0132999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0003588,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.102000Z",
"spacegroup": 2
},
{
"id": "mp-1245212",
"created_at": "2022-09-04T14:48:06.428850Z",
"structure_string": "B40 O60\n1.0\n11.739302 -0.281253 -0.182559\n-0.246406 11.586581 0.364400\n-0.187204 0.348028 10.688508\nB O\n40 60\ndirect\n0.880274 0.622678 0.066435 B\n0.098162 0.620367 0.702899 B\n0.813513 0.223242 0.151674 B\n0.773964 0.447682 0.465897 B\n0.294384 0.367578 0.930779 B\n0.011226 0.957296 0.568033 B\n0.658175 0.758743 0.408929 B\n0.964409 0.041568 0.363635 B\n0.993513 0.462626 0.137288 B\n0.571200 0.597461 0.305205 B\n0.497557 0.171369 0.092729 B\n0.928035 0.822275 0.993251 B\n0.050258 0.041511 0.764131 B\n0.349441 0.781269 0.233689 B\n0.845520 0.888334 0.453858 B\n0.639740 0.132421 0.281114 B\n0.266133 0.581220 0.941115 B\n0.636522 0.671994 0.713164 B\n0.515368 0.373466 0.000946 B\n0.493366 0.749975 0.052434 B\n0.908312 0.590828 0.826847 B\n0.480289 0.102907 0.863302 B\n0.479018 0.521753 0.632046 B\n0.586066 0.356358 0.557504 B\n0.636259 0.147408 0.522085 B\n0.227407 0.932766 0.192243 B\n0.996434 0.280246 0.036706 B\n0.087327 0.698681 0.926429 B\n0.825791 0.483682 0.243111 B\n0.324802 0.655852 0.685899 B\n0.579364 0.560864 0.083531 B\n0.670421 0.084270 0.749725 B\n0.853874 0.001567 0.855776 B\n0.138620 0.197070 0.894686 B\n0.406462 0.731542 0.861243 B\n0.332357 0.125110 0.690310 B\n0.303705 0.129484 0.177979 B\n0.925686 0.534877 0.611282 B\n0.461889 0.717162 0.402501 B\n0.106835 0.086086 0.222319 B\n0.876501 0.745383 0.075331 O\n0.880096 0.489951 0.507006 O\n0.318743 0.010541 0.189350 O\n0.574234 0.480524 0.995714 O\n0.492351 0.414199 0.592142 O\n0.040052 0.573004 0.606920 O\n0.118186 0.969353 0.204864 O\n0.137620 0.105768 0.818332 O\n0.207733 0.657725 0.701524 O\n0.231769 0.270017 0.897678 O\n0.853274 0.594463 0.930297 O\n0.551255 0.785778 0.447824 O\n0.572696 0.128498 0.787584 O\n0.288907 0.168221 0.592910 O\n0.389307 0.748439 0.733472 O\n0.453904 0.807847 0.940850 O\n0.075613 0.964394 0.677282 O\n0.996737 0.574087 0.090271 O\n0.377201 0.079229 0.795355 O\n0.747518 0.192965 0.238504 O\n0.034519 0.037371 0.469898 O\n0.387201 0.204493 0.141989 O\n0.561496 0.527557 0.207824 O\n0.479454 0.098703 0.987672 O\n0.035258 0.795819 0.947478 O\n0.937043 0.057556 0.784311 O\n0.866678 0.544219 0.719007 O\n0.370296 0.565059 0.632333 O\n0.572663 0.242962 0.533865 O\n0.373851 0.618965 0.909809 O\n0.563156 0.279945 0.058157 O\n0.560009 0.107381 0.197796 O\n0.580602 0.677500 0.042498 O\n0.033652 0.633986 0.816763 O\n0.742901 0.031754 0.836630 O\n0.409345 0.367067 0.937621 O\n0.046869 0.377227 0.077446 O\n0.797242 0.562555 0.149909 O\n0.360279 0.763972 0.362627 O\n0.573219 0.583581 0.678214 O\n0.753718 0.446872 0.339691 O\n0.701661 0.752179 0.742351 O\n0.692648 0.091599 0.622156 O\n0.041896 0.204472 0.964916 O\n0.191643 0.666812 0.964288 O\n0.864439 0.974921 0.359314 O\n0.666118 0.669527 0.330081 O\n0.443220 0.758229 0.165901 O\n0.692125 0.412909 0.549078 O\n0.477547 0.602028 0.381552 O\n0.246890 0.818137 0.184638 O\n0.926604 0.424913 0.237442 O\n0.233360 0.466855 0.945126 O\n0.879335 0.923619 0.953885 O\n0.644997 0.104523 0.406541 O\n0.876881 0.252965 0.059894 O\n0.193362 0.166734 0.200535 O\n0.000287 0.113964 0.262813 O\n0.752846 0.816477 0.449761 O\n0.923891 0.874480 0.554073 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"B",
"O"
],
"chemical_system": "B-O",
"density": 1.5932146141551577,
"density_atomic": 0.06890645725412398,
"volume": 1451.2428005289028,
"volume_molar": 8.739588421721656,
"formula_full": "B40 O60",
"formula_reduced": "B2O3",
"formula_anonymous": "A2B3",
"energy": -831.64951962,
"energy_per_atom": -8.3164951962,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -790.42951962,
"band_gap": 4.4325,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.348000Z",
"spacegroup": 1
},
{
"id": "mp-756887",
"created_at": "2022-09-04T14:48:06.405530Z",
"structure_string": "Li5 Mn5 V2 O12\n1.0\n4.546821 2.618922 0.000000\n-4.546821 2.618922 0.000000\n0.000000 1.554487 9.837226\nLi Mn V O\n5 5 2 12\ndirect\n0.834444 0.661753 0.254311 Li\n0.676077 0.846783 0.745875 Li\n0.338247 0.165556 0.745689 Li\n0.153217 0.323923 0.254125 Li\n0.085387 0.914613 0.500000 Li\n0.921054 0.078946 0.000000 Mn\n0.001269 0.506058 0.747090 Mn\n0.493942 0.998731 0.252910 Mn\n0.576087 0.423913 0.000000 Mn\n0.424209 0.575791 0.500000 Mn\n0.751674 0.248326 0.500000 V\n0.248609 0.751391 0.000000 V\n0.034115 0.231630 0.625353 O\n0.768370 0.965885 0.374647 O\n0.893386 0.396987 0.116845 O\n0.603013 0.106614 0.883155 O\n0.724803 0.527856 0.622805 O\n0.472144 0.275197 0.377195 O\n0.528997 0.722487 0.128746 O\n0.277513 0.471003 0.871254 O\n0.420993 0.912812 0.611112 O\n0.087188 0.579007 0.388888 O\n0.217557 0.032293 0.130082 O\n0.967707 0.782443 0.869918 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 4.275909438260655,
"density_atomic": 0.10244203002370374,
"volume": 234.27884037876558,
"volume_molar": 5.878583974377075,
"formula_full": "Li5 Mn5 V2 O12",
"formula_reduced": "Li5Mn5V2O12",
"formula_anonymous": "A2B5C5D12",
"energy": -186.10149715,
"energy_per_atom": -7.754229047916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.11749715,
"band_gap": 0.0470999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.073000Z",
"spacegroup": 5
},
{
"id": "mp-1215847",
"created_at": "2022-09-04T14:48:06.409575Z",
"structure_string": "Yb2 Al3 Cu1\n1.0\n4.788268 -2.771978 0.000000\n4.788268 2.771978 0.000000\n3.183541 0.000000 4.525090\nYb Al Cu\n2 3 1\ndirect\n0.625146 0.625146 0.625146 Yb\n0.374854 0.374854 0.374854 Yb\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Yb",
"Al",
"Cu"
],
"chemical_system": "Al-Cu-Yb",
"density": 6.7814908894816375,
"density_atomic": 0.049948885723573914,
"volume": 120.12279979988094,
"volume_molar": 12.056606814669715,
"formula_full": "Yb2 Al3 Cu1",
"formula_reduced": "Yb2Al3Cu",
"formula_anonymous": "AB2C3",
"energy": -20.39108302,
"energy_per_atom": -3.3985138366666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.39108302,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002697,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.142000Z",
"spacegroup": 166
},
{
"id": "mp-1021675",
"created_at": "2022-09-04T14:48:06.414430Z",
"structure_string": "Mg12 V2 Bi2\n1.0\n5.220811 0.000000 0.000000\n0.000000 6.208901 0.000000\n0.000000 0.000000 11.091552\nMg V Bi\n12 2 2\ndirect\n0.500000 0.748576 0.916689 Mg\n0.500000 0.251424 0.916689 Mg\n0.000000 0.261541 0.582145 Mg\n0.000000 0.738459 0.582145 Mg\n0.000000 0.500000 0.829467 Mg\n0.000000 0.000000 0.838391 Mg\n0.500000 0.248576 0.416689 Mg\n0.500000 0.751424 0.416689 Mg\n0.000000 0.761541 0.082145 Mg\n0.000000 0.238459 0.082145 Mg\n0.000000 0.000000 0.329467 Mg\n0.000000 0.500000 0.338391 Mg\n0.500000 0.500000 0.666500 V\n0.500000 0.000000 0.166500 V\n0.500000 0.000000 0.667969 Bi\n0.500000 0.500000 0.167969 Bi\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"V",
"Bi"
],
"chemical_system": "Bi-Mg-V",
"density": 3.747957253865975,
"density_atomic": 0.0445015314097978,
"volume": 359.53818875719224,
"volume_molar": 13.532434883070382,
"formula_full": "Mg12 V2 Bi2",
"formula_reduced": "Mg6VBi",
"formula_anonymous": "ABC6",
"energy": -43.30309369,
"energy_per_atom": -2.706443355625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.30309369,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.7332777,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.561000Z",
"spacegroup": 38
},
{
"id": "mp-1027072",
"created_at": "2022-09-04T14:48:06.416981Z",
"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n1.698753 -2.942327 0.000000\n1.698753 2.942327 0.000000\n0.000000 0.000000 40.603982\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.000000 0.000000 0.326615 Te\n0.333333 0.666667 0.424629 Te\n0.333333 0.666667 0.516900 Te\n0.000000 0.000000 0.233686 Te\n0.000000 0.000000 0.093900 Mo\n0.000000 0.000000 0.470783 Mo\n0.333333 0.666667 0.280147 W\n0.333333 0.666667 0.658091 W\n0.000000 0.000000 0.698846 Se\n0.000000 0.000000 0.617304 Se\n0.333333 0.666667 0.056923 S\n0.333333 0.666667 0.130925 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.285610743214777,
"density_atomic": 0.029563881309780205,
"volume": 405.90069599657767,
"volume_molar": 20.36992604894466,
"formula_full": "Te4 Mo2 W2 Se2 S2",
"formula_reduced": "Te2MoWSeS",
"formula_anonymous": "ABCDE2",
"energy": -83.73830753,
"energy_per_atom": -6.978192294166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.10030753,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.972000Z",
"spacegroup": 156
},
{
"id": "mp-1205980",
"created_at": "2022-09-04T14:48:06.434832Z",
"structure_string": "Lu6 Ru4\n1.0\n0.000000 0.000000 -4.630516\n-3.744530 -6.485716 0.000000\n-3.744530 6.485716 0.000000\nLu Ru\n6 4\ndirect\n0.750000 0.612359 0.697541 Lu\n0.250000 0.387641 0.302459 Lu\n0.750000 0.085181 0.387641 Lu\n0.250000 0.914819 0.612359 Lu\n0.750000 0.302459 0.914819 Lu\n0.250000 0.697541 0.085181 Lu\n0.750000 0.666667 0.333333 Ru\n0.250000 0.333333 0.666667 Ru\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Lu",
"Ru"
],
"chemical_system": "Lu-Ru",
"density": 10.735527011492287,
"density_atomic": 0.044461629274229815,
"volume": 224.91303542481856,
"volume_molar": 13.544579580871238,
"formula_full": "Lu6 Ru4",
"formula_reduced": "Lu3Ru2",
"formula_anonymous": "A2B3",
"energy": -67.6818298,
"energy_per_atom": -6.768182980000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.6818298,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030249,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.223000Z",
"spacegroup": 176
},
{
"id": "mp-1221118",
"created_at": "2022-09-04T14:48:12.134784Z",
"structure_string": "Nd30 Si14 Ni4\n1.0\n0.000000 5.542148 20.897150\n5.450215 0.000000 20.897150\n5.450215 5.542148 0.000000\nNd Si Ni\n30 14 4\ndirect\n0.832243 0.167757 0.334184 Nd\n0.486951 0.845873 0.673842 Nd\n0.154127 0.513049 0.006667 Nd\n0.673842 0.993333 0.486951 Nd\n0.334184 0.665816 0.832243 Nd\n0.006667 0.326158 0.154127 Nd\n0.045031 0.720574 0.279426 Nd\n0.707710 0.390726 0.609274 Nd\n0.376191 0.055527 0.944473 Nd\n0.390776 0.374864 0.625136 Nd\n0.057026 0.040377 0.959623 Nd\n0.726700 0.703968 0.296032 Nd\n0.543412 0.222460 0.121636 Nd\n0.212239 0.880394 0.453271 Nd\n0.874663 0.555931 0.790166 Nd\n0.887508 0.878364 0.777540 Nd\n0.545904 0.546729 0.119606 Nd\n0.220760 0.209834 0.444069 Nd\n0.959623 0.942974 0.057026 Nd\n0.625136 0.609224 0.390776 Nd\n0.296032 0.273300 0.726700 Nd\n0.609274 0.292290 0.707710 Nd\n0.279426 0.954969 0.045031 Nd\n0.944473 0.623809 0.376191 Nd\n0.453271 0.454096 0.212239 Nd\n0.121636 0.112492 0.543412 Nd\n0.790166 0.779240 0.874663 Nd\n0.119606 0.787761 0.545904 Nd\n0.777540 0.456588 0.887508 Nd\n0.444069 0.125337 0.220760 Nd\n0.250984 0.583075 0.917819 Si\n0.917819 0.248122 0.250984 Si\n0.585204 0.914796 0.585204 Si\n0.751878 0.082181 0.416925 Si\n0.416925 0.749016 0.751878 Si\n0.085204 0.414796 0.085204 Si\n0.883947 0.448922 0.551078 Si\n0.551078 0.116053 0.883947 Si\n0.947430 0.052570 0.718435 Si\n0.617782 0.715973 0.054289 Si\n0.284027 0.382218 0.388044 Si\n0.718435 0.281565 0.947430 Si\n0.388044 0.945711 0.284027 Si\n0.054289 0.611956 0.617782 Si\n0.775226 0.891217 0.108783 Ni\n0.453955 0.546045 0.453955 Ni\n0.108783 0.224774 0.775226 Ni\n0.212811 0.787189 0.212811 Ni\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Nd",
"Si",
"Ni"
],
"chemical_system": "Nd-Ni-Si",
"density": 6.517846942237706,
"density_atomic": 0.03802177852407241,
"volume": 1262.4343695445536,
"volume_molar": 15.83866140345658,
"formula_full": "Nd30 Si14 Ni4",
"formula_reduced": "Nd15Si7Ni2",
"formula_anonymous": "A2B7C15",
"energy": -265.32481608,
"energy_per_atom": -5.527600335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.32481608,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7488797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.668000Z",
"spacegroup": 42
},
{
"id": "mp-1093649",
"created_at": "2022-09-04T14:48:12.138942Z",
"structure_string": "Nb2 V1 Os1\n1.0\n-4.433317 5.402849 7.598460\n4.433317 -5.402849 7.598460\n4.433317 5.402849 -7.598460\nNb V Os\n2 1 1\ndirect\n0.000000 0.244057 0.244057 Nb\n0.000000 0.755943 0.755943 Nb\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.500000 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nb",
"V",
"Os"
],
"chemical_system": "Nb-Os-V",
"density": 0.9739210984354502,
"density_atomic": 0.005494431992353954,
"volume": 728.0097388713511,
"volume_molar": 109.604428053353,
"formula_full": "Nb2 V1 Os1",
"formula_reduced": "Nb2VOs",
"formula_anonymous": "ABC2",
"energy": -23.61873115,
"energy_per_atom": -5.9046827875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.61873115,
"band_gap": 0.1865999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3335416,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:36.673000Z",
"spacegroup": 71
},
{
"id": "mp-1043793",
"created_at": "2022-09-04T14:48:12.278164Z",
"structure_string": "Ca4 Bi8 O20\n1.0\n5.948560 -0.165452 0.000000\n-2.748597 8.468806 0.000000\n0.000000 0.000000 12.160868\nCa Bi O\n4 8 20\ndirect\n0.627459 0.172170 0.912023 Ca\n0.372541 0.827830 0.087977 Ca\n0.872541 0.327830 0.412023 Ca\n0.127459 0.672170 0.587977 Ca\n0.816362 0.956651 0.631383 Bi\n0.183638 0.043349 0.368617 Bi\n0.683638 0.543349 0.131383 Bi\n0.316362 0.456651 0.868617 Bi\n0.109826 0.148927 0.096164 Bi\n0.890174 0.851073 0.903836 Bi\n0.609826 0.648927 0.403836 Bi\n0.390174 0.351073 0.596164 Bi\n0.508149 0.335456 0.047685 O\n0.029208 0.313932 0.954954 O\n0.466022 0.650230 0.201487 O\n0.741640 0.514122 0.525081 O\n0.783683 0.494908 0.286503 O\n0.283683 0.994908 0.213497 O\n0.529208 0.813932 0.545046 O\n0.470792 0.186068 0.454954 O\n0.258360 0.485878 0.474919 O\n0.991851 0.164544 0.547685 O\n0.216317 0.505092 0.713497 O\n0.491851 0.664544 0.952315 O\n0.008149 0.835456 0.452315 O\n0.716317 0.005092 0.786503 O\n0.758360 0.985878 0.025081 O\n0.241640 0.014122 0.974919 O\n0.533978 0.349770 0.798513 O\n0.970792 0.686068 0.045046 O\n0.033978 0.849770 0.701487 O\n0.966022 0.150230 0.298513 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ca",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O",
"density": 5.886537115951911,
"density_atomic": 0.05270958566471221,
"volume": 607.1002000196564,
"volume_molar": 11.425133937320394,
"formula_full": "Ca4 Bi8 O20",
"formula_reduced": "CaBi2O5",
"formula_anonymous": "AB2C5",
"energy": -198.90380506,
"energy_per_atom": -6.215743908125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.16380506,
"band_gap": 0.9018000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.110000Z",
"spacegroup": 14
},
{
"id": "mp-778513",
"created_at": "2022-09-04T14:48:12.656157Z",
"structure_string": "Li4 Fe4 F16\n1.0\n8.533066 0.000000 0.000000\n0.000000 5.287133 0.000000\n0.000000 3.103732 7.605983\nLi Fe F\n4 4 16\ndirect\n0.311153 0.131111 0.574688 Li\n0.811153 0.868889 0.925312 Li\n0.188847 0.131111 0.074688 Li\n0.688847 0.868889 0.425312 Li\n0.037345 0.585749 0.667456 Fe\n0.537345 0.414251 0.832544 Fe\n0.462655 0.585749 0.167456 Fe\n0.962655 0.414251 0.332544 Fe\n0.121231 0.370802 0.521163 F\n0.222917 0.780723 0.633839 F\n0.561282 0.715552 0.626484 F\n0.410938 0.183728 0.763949 F\n0.910938 0.816272 0.736051 F\n0.061282 0.284448 0.873516 F\n0.722917 0.219277 0.866161 F\n0.378769 0.370802 0.021163 F\n0.621231 0.629198 0.978837 F\n0.277083 0.780723 0.133839 F\n0.938718 0.715552 0.126484 F\n0.089062 0.183728 0.263949 F\n0.589062 0.816272 0.236051 F\n0.438718 0.284448 0.373516 F\n0.777083 0.219277 0.366161 F\n0.878769 0.629198 0.478837 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 2.686297263763858,
"density_atomic": 0.06994079285042933,
"volume": 343.1473825486192,
"volume_molar": 8.610340996388967,
"formula_full": "Li4 Fe4 F16",
"formula_reduced": "LiFeF4",
"formula_anonymous": "ABC4",
"energy": -138.47254709,
"energy_per_atom": -5.769689462083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.05654708999998,
"band_gap": 3.6863,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0017165,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:40.681000Z",
"spacegroup": 14
}
]
}