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_gap_direct&page=12172",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=12170",
"results": [
{
"id": "mp-778841",
"created_at": "2022-09-04T14:42:45.274720Z",
"structure_string": "Li6 Mn3 V3 P12 O42\n1.0\n4.867003 0.000000 0.000000\n0.033028 8.343216 0.000000\n1.955819 0.139080 20.010929\nLi Mn V P O\n6 3 3 12 42\ndirect\n0.953297 0.641474 0.775649 Li\n0.715128 0.140485 0.890891 Li\n0.619387 0.640332 0.442012 Li\n0.382652 0.140270 0.557793 Li\n0.285554 0.641636 0.109355 Li\n0.047456 0.139769 0.224475 Li\n0.971165 0.001619 0.755899 Mn\n0.638600 0.998921 0.424173 Mn\n0.028343 0.499189 0.242806 Mn\n0.694598 0.502585 0.909490 V\n0.361896 0.500338 0.575315 V\n0.304548 0.001946 0.090531 V\n0.849763 0.712246 0.637695 P\n0.892675 0.318877 0.493802 P\n0.774663 0.820489 0.172784 P\n0.813353 0.217267 0.028832 P\n0.440221 0.823169 0.840068 P\n0.481003 0.216342 0.696260 P\n0.516152 0.710631 0.303489 P\n0.559329 0.321238 0.159781 P\n0.185289 0.717593 0.971259 P\n0.224297 0.320322 0.827949 P\n0.105978 0.821668 0.507468 P\n0.150544 0.209646 0.363460 P\n0.902065 0.675954 0.950529 O\n0.985791 0.846556 0.584345 O\n0.826012 0.305029 0.961936 O\n0.831466 0.794653 0.705086 O\n0.963538 0.061324 0.364034 O\n0.772299 0.174578 0.714322 O\n0.861414 0.824817 0.464017 O\n0.971637 0.963419 0.161486 O\n0.920502 0.658590 0.164707 O\n0.640135 0.964560 0.826510 O\n0.748072 0.158184 0.502473 O\n0.586953 0.660522 0.835075 O\n0.695023 0.462687 0.504815 O\n0.804873 0.323678 0.202854 O\n0.705451 0.561319 0.303044 O\n0.474520 0.327011 0.868854 O\n0.568859 0.672738 0.614912 O\n0.654397 0.841852 0.250428 O\n0.372858 0.568972 0.971684 O\n0.493945 0.305322 0.629558 O\n0.677840 0.348689 0.082731 O\n0.320071 0.848940 0.916927 O\n0.498794 0.793429 0.370681 O\n0.627718 0.069102 0.028371 O\n0.343676 0.343686 0.750190 O\n0.439099 0.169281 0.383444 O\n0.525033 0.826582 0.131537 O\n0.297123 0.066887 0.694903 O\n0.195400 0.826121 0.796631 O\n0.307071 0.962416 0.494042 O\n0.412802 0.159271 0.165003 O\n0.252817 0.658830 0.501501 O\n0.357315 0.462670 0.173418 O\n0.079937 0.159249 0.835442 O\n0.026587 0.464216 0.839065 O\n0.143200 0.325181 0.534848 O\n0.228314 0.670141 0.283265 O\n0.039284 0.564381 0.636970 O\n0.168213 0.292745 0.295621 O\n0.173982 0.804811 0.037788 O\n0.012485 0.340647 0.416074 O\n0.097534 0.176172 0.049643 O\n",
"nsites": 66,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8669971447638694,
"density_atomic": 0.08122347821101475,
"volume": 812.5729340048099,
"volume_molar": 7.41428573688357,
"formula_full": "Li6 Mn3 V3 P12 O42",
"formula_reduced": "Li2MnV(P2O7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -514.25477059,
"energy_per_atom": -7.791738948333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -475.29677059,
"band_gap": 0.2411000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.660000Z",
"spacegroup": 1
},
{
"id": "mp-1186044",
"created_at": "2022-09-04T14:42:45.277867Z",
"structure_string": "Mn7 Bi1 O12\n1.0\n-3.794324 3.794324 3.794324\n3.794324 -3.794324 3.794324\n3.794324 3.794324 -3.794324\nMn Bi O\n7 1 12\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.000000 Bi\n0.307931 0.482653 0.174722 O\n0.307931 0.133210 0.825278 O\n0.692069 0.517347 0.825278 O\n0.692069 0.866790 0.174722 O\n0.866790 0.174722 0.692069 O\n0.482653 0.174722 0.307931 O\n0.133210 0.825278 0.307931 O\n0.517347 0.825278 0.692069 O\n0.174722 0.307931 0.482653 O\n0.825278 0.692069 0.517347 O\n0.825278 0.307931 0.133210 O\n0.174722 0.692069 0.866790 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mn",
"Bi",
"O"
],
"chemical_system": "Bi-Mn-O",
"density": 5.9697192041991345,
"density_atomic": 0.09153069621911022,
"volume": 218.5059310826514,
"volume_molar": 6.579367369372929,
"formula_full": "Mn7 Bi1 O12",
"formula_reduced": "Mn7BiO12",
"formula_anonymous": "AB7C12",
"energy": -166.08011076999998,
"energy_per_atom": -8.304005538499998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.16011077,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9995795,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.204000Z",
"spacegroup": 204
},
{
"id": "mp-1077443",
"created_at": "2022-09-04T14:42:45.286568Z",
"structure_string": "Nd2 Sc2 Sb2\n1.0\n-2.235296 2.235296 8.242120\n2.235296 -2.235296 8.242120\n2.235296 2.235296 -8.242120\nNd Sc Sb\n2 2 2\ndirect\n0.824808 0.824808 0.000000 Nd\n0.175192 0.175192 0.000000 Nd\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.500000 Sc\n0.626268 0.626268 0.000000 Sb\n0.373732 0.373732 0.000000 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Nd",
"Sc",
"Sb"
],
"chemical_system": "Nd-Sb-Sc",
"density": 6.269193838055522,
"density_atomic": 0.03642354765767333,
"volume": 164.72859965182394,
"volume_molar": 16.53364690501618,
"formula_full": "Nd2 Sc2 Sb2",
"formula_reduced": "NdScSb",
"formula_anonymous": "ABC",
"energy": -36.02809678,
"energy_per_atom": -6.004682796666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.64409678,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1241633,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.896000Z",
"spacegroup": 139
},
{
"id": "mp-1103845",
"created_at": "2022-09-04T14:42:45.303186Z",
"structure_string": "Co2 S2 O10\n1.0\n-3.056190 -3.941660 1.607789\n-3.056190 3.941660 1.607789\n0.200424 0.000000 -7.337713\nCo S O\n2 2 10\ndirect\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.088988 0.911012 0.250000 S\n0.911012 0.088988 0.750000 S\n0.670173 0.329827 0.250000 O\n0.329827 0.670173 0.750000 O\n0.778888 0.815462 0.133716 O\n0.184538 0.221112 0.366284 O\n0.221112 0.184538 0.866284 O\n0.815462 0.778888 0.633716 O\n0.171604 0.773041 0.399641 O\n0.226959 0.828396 0.100359 O\n0.828396 0.226959 0.600359 O\n0.773041 0.171604 0.899641 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Co",
"S",
"O"
],
"chemical_system": "Co-O-S",
"density": 3.2591067133348672,
"density_atomic": 0.08034588089122797,
"volume": 174.24664269912182,
"volume_molar": 7.495270066368128,
"formula_full": "Co2 S2 O10",
"formula_reduced": "CoSO5",
"formula_anonymous": "ABC5",
"energy": -90.82115534,
"energy_per_atom": -6.487225381428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.67515534,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.6943821,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.425000Z",
"spacegroup": 15
},
{
"id": "mp-776584",
"created_at": "2022-09-04T14:42:45.625959Z",
"structure_string": "Li6 Mn12 B12 O36\n1.0\n5.291833 0.000000 0.000000\n-2.249331 11.341379 0.000000\n-0.324361 -5.656472 12.543814\nLi Mn B O\n6 12 12 36\ndirect\n0.118406 0.940024 0.035004 Li\n0.049217 0.435790 0.776282 Li\n0.262835 0.778646 0.616144 Li\n0.288959 0.272627 0.856930 Li\n0.414894 0.104318 0.440105 Li\n0.581616 0.453667 0.279582 Li\n0.007196 0.702618 0.825185 Mn\n0.066240 0.821943 0.435929 Mn\n0.329020 0.980980 0.854114 Mn\n0.281141 0.866169 0.235265 Mn\n0.341176 0.358245 0.473013 Mn\n0.381045 0.467818 0.089864 Mn\n0.597417 0.531250 0.895061 Mn\n0.678107 0.629326 0.498438 Mn\n0.735687 0.130890 0.765840 Mn\n0.685307 0.029305 0.154599 Mn\n0.962004 0.210067 0.579339 Mn\n0.994165 0.304084 0.172349 Mn\n0.108998 0.530928 0.396148 B\n0.154910 0.640796 0.012048 B\n0.184333 0.037894 0.664458 B\n0.238446 0.127070 0.255034 B\n0.568539 0.809231 0.931112 B\n0.503829 0.695294 0.319272 B\n0.485577 0.303897 0.678058 B\n0.424157 0.203975 0.079443 B\n0.762647 0.845562 0.727578 B\n0.833354 0.989554 0.356079 B\n0.837084 0.355236 0.984112 B\n0.893361 0.467350 0.595872 B\n0.006695 0.822739 0.756317 O\n0.073636 0.955245 0.361509 O\n0.014701 0.592241 0.908386 O\n0.062677 0.645773 0.474747 O\n0.003153 0.541227 0.696774 O\n0.103567 0.738865 0.095276 O\n0.224669 0.927288 0.590009 O\n0.318531 0.833485 0.918940 O\n0.039708 0.166246 0.216633 O\n0.319495 0.765598 0.316960 O\n0.351869 0.501151 0.406939 O\n0.258612 0.111256 0.998947 O\n0.349444 0.574611 0.014845 O\n0.370662 0.375426 0.763598 O\n0.353549 0.243634 0.575001 O\n0.327220 0.099614 0.765965 O\n0.610235 0.759511 0.637256 O\n0.372181 0.329083 0.142389 O\n0.694253 0.958634 0.792865 O\n0.275836 0.003862 0.183349 O\n0.678985 0.936025 0.258324 O\n0.381000 0.194682 0.349402 O\n0.621826 0.694516 0.858551 O\n0.533088 0.589717 0.234597 O\n0.658361 0.736129 0.417162 O\n0.595338 0.384219 0.971086 O\n0.747004 0.897909 0.010870 O\n0.693079 0.493556 0.545889 O\n0.733894 0.286804 0.693877 O\n0.651818 0.186314 0.116313 O\n0.753516 0.072066 0.445043 O\n0.929962 0.449074 0.313728 O\n0.946495 0.285383 0.898495 O\n0.973697 0.352719 0.534681 O\n0.969007 0.407265 0.087657 O\n0.985689 0.096154 0.649075 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.102573696316437,
"density_atomic": 0.0876682497020511,
"volume": 752.8381166991161,
"volume_molar": 6.869238042811187,
"formula_full": "Li6 Mn12 B12 O36",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -539.67422428,
"energy_per_atom": -8.176882186060606,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.92622428,
"band_gap": 0.353,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.0008259,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.727000Z",
"spacegroup": 1
},
{
"id": "mp-4703",
"created_at": "2022-09-04T14:42:45.648348Z",
"structure_string": "Th1 Al8 Fe4\n1.0\n-4.400570 4.400570 2.520547\n4.400570 -4.400570 2.520547\n4.400570 4.400570 -2.520547\nTh Al Fe\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Th\n0.276007 0.500000 0.776007 Al\n0.500000 0.276007 0.776007 Al\n0.500000 0.723993 0.223993 Al\n0.723993 0.500000 0.223993 Al\n0.345555 0.000000 0.345555 Al\n0.654445 0.000000 0.654445 Al\n0.000000 0.654445 0.654445 Al\n0.000000 0.345555 0.345555 Al\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Th",
"Al",
"Fe"
],
"chemical_system": "Al-Fe-Th",
"density": 5.709182365340088,
"density_atomic": 0.066584124475077,
"volume": 195.2417352107109,
"volume_molar": 9.044409320504228,
"formula_full": "Th1 Al8 Fe4",
"formula_reduced": "Th(Al2Fe)4",
"formula_anonymous": "AB4C8",
"energy": -76.56517734,
"energy_per_atom": -5.889629026153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.56517734,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.4564131,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.312000Z",
"spacegroup": 139
},
{
"id": "mp-1233449",
"created_at": "2022-09-04T14:42:45.648728Z",
"structure_string": "Mg1 Tl2 Pb16 Br18 O8\n1.0\n8.445584 0.000000 -0.000000\n0.000000 12.610913 -0.000000\n0.000000 0.000000 12.610913\nMg Tl Pb Br O\n1 2 16 18 8\ndirect\n0.107289 0.750000 0.750000 Mg\n0.669481 0.750000 0.750000 Tl\n0.332131 0.250000 0.250000 Tl\n0.822410 0.334024 0.981636 Pb\n0.354924 0.194679 0.613340 Pb\n0.176524 0.665424 0.018536 Pb\n0.645025 0.386358 0.694304 Pb\n0.645025 0.113642 0.805696 Pb\n0.645025 0.805696 0.386358 Pb\n0.176524 0.834576 0.481464 Pb\n0.822410 0.981636 0.165976 Pb\n0.354924 0.613340 0.305321 Pb\n0.176524 0.481464 0.665424 Pb\n0.822410 0.165976 0.518364 Pb\n0.354924 0.886660 0.194679 Pb\n0.354924 0.305321 0.886660 Pb\n0.176524 0.018536 0.834576 Pb\n0.645025 0.694304 0.113642 Pb\n0.822410 0.518364 0.334024 Pb\n0.884797 0.867821 0.962992 Br\n0.113875 0.132967 0.037970 Br\n0.113875 0.462030 0.132967 Br\n0.599349 0.432014 0.130027 Br\n0.403208 0.567468 0.870494 Br\n0.403208 0.629506 0.567468 Br\n0.113875 0.367033 0.462030 Br\n0.113875 0.037970 0.367033 Br\n0.599349 0.067986 0.369973 Br\n0.000287 0.750000 0.250000 Br\n0.884797 0.962992 0.632179 Br\n0.403208 0.932532 0.629506 Br\n0.884797 0.537008 0.867821 Br\n0.599349 0.369973 0.432014 Br\n0.403208 0.870494 0.932532 Br\n0.884797 0.632179 0.537008 Br\n0.599349 0.130027 0.067986 Br\n0.000287 0.250000 0.750000 Br\n0.627857 0.204013 0.641794 O\n0.372007 0.141696 0.795912 O\n0.372007 0.704088 0.141696 O\n0.627857 0.641794 0.295987 O\n0.627857 0.858206 0.204013 O\n0.372007 0.358304 0.704088 O\n0.627857 0.295987 0.858206 O\n0.372007 0.795912 0.358304 O\n",
"nsites": 45,
"nelements": 5,
"elements": [
"Mg",
"Tl",
"Pb",
"Br",
"O"
],
"chemical_system": "Br-Mg-O-Pb-Tl",
"density": 6.57040188712705,
"density_atomic": 0.033503468377115146,
"volume": 1343.1445214411792,
"volume_molar": 17.974678598092485,
"formula_full": "Mg1 Tl2 Pb16 Br18 O8",
"formula_reduced": "MgTl2Pb16(Br9O4)2",
"formula_anonymous": "AB2C8D16E18",
"energy": -185.47689827,
"energy_per_atom": -4.121708850444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.98089827,
"band_gap": 1.3271000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.759000Z",
"spacegroup": 75
},
{
"id": "mp-615444",
"created_at": "2022-09-04T14:42:45.660253Z",
"structure_string": "Cr2 P2 C10 Br6 O10\n1.0\n6.793799 0.000000 0.000000\n0.267561 6.908938 0.000000\n0.680365 0.452088 13.804991\nCr P C Br O\n2 2 10 6 10\ndirect\n0.778890 0.219968 0.327299 Cr\n0.221110 0.780032 0.672701 Cr\n0.323099 0.815514 0.828219 P\n0.676901 0.184486 0.171781 P\n0.021091 0.080132 0.293903 C\n0.338454 0.016792 0.627675 C\n0.894844 0.458503 0.283131 C\n0.876896 0.250262 0.452327 C\n0.661546 0.983208 0.372325 C\n0.535235 0.353132 0.366028 C\n0.464765 0.646868 0.633972 C\n0.978909 0.919868 0.706097 C\n0.105156 0.541497 0.716869 C\n0.123104 0.749738 0.547673 C\n0.586226 0.634157 0.874217 Br\n0.107807 0.737237 0.951270 Br\n0.413774 0.365843 0.125783 Br\n0.892193 0.262763 0.048730 Br\n0.402617 0.109772 0.872177 Br\n0.597383 0.890228 0.127823 Br\n0.032677 0.399216 0.743789 O\n0.613757 0.572424 0.609229 O\n0.967323 0.600784 0.256211 O\n0.169943 0.997590 0.277041 O\n0.058522 0.734939 0.472472 O\n0.590067 0.841925 0.401685 O\n0.409933 0.158075 0.598315 O\n0.941478 0.265061 0.527528 O\n0.386243 0.427576 0.390771 O\n0.830057 0.002410 0.722959 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Cr",
"P",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-Cr-O-P",
"density": 2.3716404548833054,
"density_atomic": 0.04629788349346108,
"volume": 647.9777850803282,
"volume_molar": 13.007378103689215,
"formula_full": "Cr2 P2 C10 Br6 O10",
"formula_reduced": "CrPC5Br3O5",
"formula_anonymous": "ABC3D5E5",
"energy": -206.32079375,
"energy_per_atom": -6.877359791666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.24879375,
"band_gap": 2.2430000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011731,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.008000Z",
"spacegroup": 2
},
{
"id": "mp-21212",
"created_at": "2022-09-04T14:42:45.629686Z",
"structure_string": "K2 Co1 Pb1 N6 O12\n1.0\n0.000000 5.288545 5.288545\n5.288545 0.000000 5.288545\n5.288545 5.288545 0.000000\nK Co Pb N O\n2 1 1 6 12\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Pb\n0.809157 0.809157 0.190843 N\n0.809157 0.190843 0.809157 N\n0.190843 0.809157 0.809157 N\n0.809157 0.190843 0.190843 N\n0.190843 0.809157 0.190843 N\n0.190843 0.190843 0.809157 N\n0.645335 0.354665 0.150726 O\n0.645335 0.150726 0.849274 O\n0.150726 0.645335 0.354665 O\n0.849274 0.354665 0.645335 O\n0.354665 0.849274 0.150726 O\n0.150726 0.354665 0.849274 O\n0.849274 0.150726 0.354665 O\n0.150726 0.849274 0.645335 O\n0.645335 0.849274 0.354665 O\n0.354665 0.150726 0.645335 O\n0.354665 0.645335 0.849274 O\n0.849274 0.645335 0.150726 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Co",
"Pb",
"N",
"O"
],
"chemical_system": "Co-K-N-O-Pb",
"density": 3.4822202241564653,
"density_atomic": 0.07436765252783899,
"volume": 295.827543995213,
"volume_molar": 8.097795957383024,
"formula_full": "K2 Co1 Pb1 N6 O12",
"formula_reduced": "K2CoPb(NO2)6",
"formula_anonymous": "ABC2D6E12",
"energy": -144.83469232000002,
"energy_per_atom": -6.583395105454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.95269232,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0003238,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.790000Z",
"spacegroup": 202
},
{
"id": "mp-772431",
"created_at": "2022-09-04T14:42:45.631178Z",
"structure_string": "Co2 H16 C4 O20\n1.0\n6.031327 0.000000 0.000000\n0.000000 6.458808 0.000000\n0.000000 4.965022 10.909655\nCo H C O\n2 16 4 20\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.683747 0.284813 0.930587 H\n0.690272 0.788455 0.982728 H\n0.911178 0.421991 0.884685 H\n0.852613 0.829270 0.860181 H\n0.411178 0.578009 0.615315 H\n0.352613 0.170730 0.639819 H\n0.183747 0.715187 0.569413 H\n0.190272 0.211545 0.517272 H\n0.809728 0.788455 0.482728 H\n0.816253 0.284813 0.430587 H\n0.647387 0.829270 0.360181 H\n0.588822 0.421991 0.384685 H\n0.147387 0.170730 0.139819 H\n0.088822 0.578009 0.115315 H\n0.309728 0.211545 0.017272 H\n0.316253 0.715187 0.069413 H\n0.344148 0.253775 0.825395 C\n0.844148 0.746225 0.674605 C\n0.155852 0.253775 0.325395 C\n0.655852 0.746225 0.174605 C\n0.847472 0.283596 0.953700 O\n0.429372 0.326586 0.900738 O\n0.789549 0.904578 0.913448 O\n0.175402 0.110419 0.857121 O\n0.915963 0.688594 0.783569 O\n0.415963 0.311406 0.716431 O\n0.675402 0.889581 0.642879 O\n0.929372 0.673414 0.599262 O\n0.347472 0.716404 0.546300 O\n0.289549 0.095422 0.586552 O\n0.710451 0.904578 0.413448 O\n0.652528 0.283596 0.453700 O\n0.070628 0.326586 0.400738 O\n0.324598 0.110419 0.357121 O\n0.584037 0.688594 0.283569 O\n0.084037 0.311406 0.216431 O\n0.824598 0.889581 0.142879 O\n0.210451 0.095422 0.086552 O\n0.570628 0.673414 0.099262 O\n0.152528 0.716404 0.046300 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Co",
"H",
"C",
"O"
],
"chemical_system": "C-Co-H-O",
"density": 1.9615415388734816,
"density_atomic": 0.09882641099337851,
"volume": 424.98760784517464,
"volume_molar": 6.093655227855528,
"formula_full": "Co2 H16 C4 O20",
"formula_reduced": "CoH8(CO5)2",
"formula_anonymous": "AB2C8D10",
"energy": -261.05998229,
"energy_per_atom": -6.215713864047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.04398229,
"band_gap": 0.4276,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0002064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.736000Z",
"spacegroup": 14
},
{
"id": "mp-1106200",
"created_at": "2022-09-04T14:42:45.635419Z",
"structure_string": "Ce2 Ga2 Co15\n1.0\n4.205260 2.427908 4.104940\n-4.205260 2.427908 4.104940\n0.000000 -4.855817 4.104940\nCe Ga Co\n2 2 15\ndirect\n0.647556 0.647556 0.647556 Ce\n0.352444 0.352444 0.352444 Ce\n0.894530 0.894530 0.894530 Ga\n0.105470 0.105470 0.105470 Ga\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.289176 0.710824 0.000000 Co\n0.710824 0.000000 0.289176 Co\n0.000000 0.289176 0.710824 Co\n0.289176 0.000000 0.710824 Co\n0.000000 0.710824 0.289176 Co\n0.710824 0.289176 0.000000 Co\n0.350316 0.350316 0.850753 Co\n0.350316 0.850753 0.350316 Co\n0.850753 0.350316 0.350316 Co\n0.649684 0.649684 0.149247 Co\n0.649684 0.149247 0.649684 Co\n0.149247 0.649684 0.649684 Co\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Ce",
"Ga",
"Co"
],
"chemical_system": "Ce-Co-Ga",
"density": 8.608659708833548,
"density_atomic": 0.07555625070314821,
"volume": 251.4682746057478,
"volume_molar": 7.970407086053404,
"formula_full": "Ce2 Ga2 Co15",
"formula_reduced": "Ce2Ga2Co15",
"formula_anonymous": "A2B2C15",
"energy": -126.85373188,
"energy_per_atom": -6.6765122042105265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.85373188,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.6497952,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.777000Z",
"spacegroup": 166
},
{
"id": "mp-1214906",
"created_at": "2022-09-04T14:42:45.646162Z",
"structure_string": "Ag2 Mo2 O8\n1.0\n-2.624343 2.624343 5.762918\n2.624343 -2.624343 5.762918\n2.624343 2.624343 -5.762918\nAg Mo O\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.000000 Mo\n0.750000 0.250000 0.500000 Mo\n0.243175 0.329906 0.397583 O\n0.932323 0.845592 0.602417 O\n0.670094 0.067677 0.913269 O\n0.154408 0.756825 0.086731 O\n0.595592 0.493175 0.413269 O\n0.079906 0.182323 0.586731 O\n0.506825 0.920094 0.102417 O\n0.817677 0.404408 0.897583 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ag",
"Mo",
"O"
],
"chemical_system": "Ag-Mo-O",
"density": 5.602159213836465,
"density_atomic": 0.0755853488400466,
"volume": 158.76092634558518,
"volume_molar": 7.967338713675886,
"formula_full": "Ag2 Mo2 O8",
"formula_reduced": "AgMoO4",
"formula_anonymous": "ABC4",
"energy": -82.68011390000001,
"energy_per_atom": -6.890009491666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.7801139,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9468398,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.294000Z",
"spacegroup": 88
}
]
}