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=48",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=46",
"results": [
{
"id": "mp-1245861",
"created_at": "2022-09-04T14:39:46.425908Z",
"structure_string": "Mn4 Re4 N8\n1.0\n5.088050 0.000000 0.000000\n0.000000 6.072429 0.000000\n0.000000 0.000000 5.388413\nMn Re N\n4 4 8\ndirect\n0.572637 0.886402 0.945454 Mn\n0.427363 0.113598 0.445454 Mn\n0.927363 0.386402 0.445454 Mn\n0.072637 0.613598 0.945454 Mn\n0.619375 0.328352 0.058643 Re\n0.380625 0.671648 0.558643 Re\n0.880625 0.828352 0.558643 Re\n0.119375 0.171648 0.058643 Re\n0.580130 0.864733 0.306357 N\n0.419870 0.135267 0.806357 N\n0.919870 0.364733 0.806357 N\n0.080130 0.635267 0.306357 N\n0.559013 0.412667 0.411548 N\n0.440987 0.587333 0.911548 N\n0.940987 0.912667 0.911548 N\n0.059013 0.087333 0.411548 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mn",
"Re",
"N"
],
"chemical_system": "Mn-N-Re",
"density": 10.738469996690638,
"density_atomic": 0.09610484692680675,
"volume": 166.48483933578882,
"volume_molar": 6.266219605538158,
"formula_full": "Mn4 Re4 N8",
"formula_reduced": "MnReN2",
"formula_anonymous": "ABC2",
"energy": -156.49685849,
"energy_per_atom": -9.781053655625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.60885849,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0747461,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.827000Z",
"spacegroup": 33
},
{
"id": "mp-1044950",
"created_at": "2022-09-04T14:39:46.429481Z",
"structure_string": "La2 Ti2 Zn2 Cr2 O12\n1.0\n5.564686 0.000000 0.000000\n0.000000 5.371624 0.000000\n0.000000 5.359652 7.724779\nLa Ti Zn Cr O\n2 2 2 2 12\ndirect\n0.204573 0.738524 0.251693 La\n0.795427 0.738524 0.751693 La\n0.274297 0.495358 0.004285 Ti\n0.725703 0.495358 0.504285 Ti\n0.767795 0.250386 0.252247 Zn\n0.232205 0.250386 0.752247 Zn\n0.254484 0.999267 0.500834 Cr\n0.745516 0.999267 0.000834 Cr\n0.725039 0.178212 0.745726 O\n0.460621 0.741393 0.043885 O\n0.471535 0.337365 0.448823 O\n0.944134 0.633740 0.056447 O\n0.945223 0.249131 0.444829 O\n0.229416 0.876625 0.751234 O\n0.274961 0.178212 0.245726 O\n0.539379 0.741393 0.543885 O\n0.528465 0.337365 0.948823 O\n0.055866 0.633740 0.556447 O\n0.054777 0.249131 0.944829 O\n0.770584 0.876625 0.251234 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"La",
"Ti",
"Zn",
"Cr",
"O"
],
"chemical_system": "Cr-La-O-Ti-Zn",
"density": 5.755666167344334,
"density_atomic": 0.08661590817437613,
"volume": 230.90446572165212,
"volume_molar": 6.952695973441921,
"formula_full": "La2 Ti2 Zn2 Cr2 O12",
"formula_reduced": "LaTiZnCrO6",
"formula_anonymous": "ABCDE6",
"energy": -165.55765196,
"energy_per_atom": -8.277882598,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.31565196,
"band_gap": 2.3718999999999992,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0054375,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.859000Z",
"spacegroup": 7
},
{
"id": "mp-662513",
"created_at": "2022-09-04T14:39:46.437324Z",
"structure_string": "Te8 W4 Cl24\n1.0\n13.315209 0.000000 0.000000\n0.000000 6.979418 0.000000\n0.000000 1.243625 12.974345\nTe W Cl\n8 4 24\ndirect\n0.546329 0.838952 0.621184 Te\n0.453671 0.161048 0.378816 Te\n0.953671 0.838952 0.121184 Te\n0.625639 0.143371 0.496853 Te\n0.874361 0.143371 0.996853 Te\n0.125639 0.856629 0.003147 Te\n0.046329 0.161048 0.878816 Te\n0.374361 0.856629 0.503147 Te\n0.134376 0.357224 0.330783 W\n0.365624 0.357224 0.830783 W\n0.865624 0.642776 0.669217 W\n0.634376 0.642776 0.169217 W\n0.779119 0.467598 0.217004 Cl\n0.446720 0.635889 0.866472 Cl\n0.275819 0.078095 0.790806 Cl\n0.579723 0.588091 0.343307 Cl\n0.724181 0.921905 0.209194 Cl\n0.189584 0.304567 0.498598 Cl\n0.220881 0.532402 0.782996 Cl\n0.689584 0.695433 0.001402 Cl\n0.493514 0.827741 0.133857 Cl\n0.279119 0.532402 0.282996 Cl\n0.810416 0.695433 0.501402 Cl\n0.946720 0.364111 0.633528 Cl\n0.006486 0.827741 0.633857 Cl\n0.775819 0.921905 0.709194 Cl\n0.993514 0.172259 0.366143 Cl\n0.053280 0.635889 0.366472 Cl\n0.224181 0.078095 0.290806 Cl\n0.310416 0.304567 0.998598 Cl\n0.420277 0.411909 0.656693 Cl\n0.506486 0.172259 0.866143 Cl\n0.553280 0.364111 0.133528 Cl\n0.079723 0.411909 0.156693 Cl\n0.720881 0.467598 0.717004 Cl\n0.920277 0.588091 0.843307 Cl\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Te",
"W",
"Cl"
],
"chemical_system": "Cl-Te-W",
"density": 3.590399878458887,
"density_atomic": 0.029857253941209066,
"volume": 1205.7371408263605,
"volume_molar": 20.16977439337857,
"formula_full": "Te8 W4 Cl24",
"formula_reduced": "Te2WCl6",
"formula_anonymous": "AB2C6",
"energy": -159.19003961,
"energy_per_atom": -4.421945544722223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.45403961,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9993955,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.396000Z",
"spacegroup": 14
},
{
"id": "mp-1183929",
"created_at": "2022-09-04T14:39:44.867105Z",
"structure_string": "Cs1 Na1 O3\n1.0\n4.448345 0.000000 0.000000\n0.000000 4.448345 0.000000\n0.000000 0.000000 4.448345\nCs Na O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cs",
"Na",
"O"
],
"chemical_system": "Cs-Na-O",
"density": 3.846421940332156,
"density_atomic": 0.05680343735707933,
"volume": 88.02284214895064,
"volume_molar": 10.601718910324832,
"formula_full": "Cs1 Na1 O3",
"formula_reduced": "CsNaO3",
"formula_anonymous": "ABC3",
"energy": -18.42126755,
"energy_per_atom": -3.68425351,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.36026755,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.1e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.373000Z",
"spacegroup": 221
},
{
"id": "mp-1183570",
"created_at": "2022-09-04T14:39:46.598670Z",
"structure_string": "Ca1 Hg1 O3\n1.0\n4.190761 0.000000 0.000000\n0.000000 4.190761 0.000000\n0.000000 0.000000 4.190761\nCa Hg O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Hg",
"O"
],
"chemical_system": "Ca-Hg-O",
"density": 6.512779155765943,
"density_atomic": 0.06793464705665293,
"volume": 73.60014685629169,
"volume_molar": 8.864608886505202,
"formula_full": "Ca1 Hg1 O3",
"formula_reduced": "CaHgO3",
"formula_anonymous": "ABC3",
"energy": -23.21916478,
"energy_per_atom": -4.643832956,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.15816478,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003943,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.649000Z",
"spacegroup": 221
},
{
"id": "mp-557785",
"created_at": "2022-09-04T14:39:46.460603Z",
"structure_string": "Mn2 H42 C14 S6 N2\n1.0\n9.294703 0.010816 -2.870559\n-3.563219 7.999088 -4.691878\n-0.006855 -0.011528 9.992001\nMn H C S N\n2 42 14 6 2\ndirect\n0.645201 0.569879 0.462361 Mn\n0.354799 0.430121 0.537639 Mn\n0.764212 0.883698 0.881114 H\n0.937717 0.140390 0.475286 H\n0.352949 0.855979 0.738079 H\n0.843124 0.040724 0.554723 H\n0.432477 0.152158 0.618540 H\n0.237043 0.229041 0.700592 H\n0.712032 0.629351 0.868545 H\n0.140823 0.126796 0.777995 H\n0.306551 0.034984 0.236663 H\n0.287968 0.370649 0.131455 H\n0.235788 0.116302 0.118886 H\n0.792675 0.083949 0.200855 H\n0.519543 0.008925 0.368076 H\n0.108167 0.927766 0.072026 H\n0.892276 0.397802 0.314435 H\n0.860931 0.567338 0.822111 H\n0.567523 0.847842 0.381460 H\n0.480457 0.991075 0.631924 H\n0.762957 0.770959 0.299408 H\n0.848953 0.371789 0.115761 H\n0.587304 0.940188 0.072505 H\n0.726015 0.447459 0.854072 H\n0.273985 0.552541 0.145928 H\n0.107724 0.602198 0.685565 H\n0.062283 0.859610 0.524714 H\n0.207475 0.799237 0.461231 H\n0.139069 0.432662 0.177889 H\n0.082019 0.425653 0.696128 H\n0.207324 0.916051 0.799145 H\n0.859177 0.873204 0.222005 H\n0.412696 0.059812 0.927495 H\n0.792525 0.200763 0.538769 H\n0.891833 0.072234 0.927974 H\n0.539308 0.192781 0.824093 H\n0.917981 0.574347 0.303872 H\n0.647051 0.144021 0.261921 H\n0.693449 0.965016 0.763337 H\n0.653362 0.728447 0.094873 H\n0.346638 0.271553 0.905127 H\n0.460692 0.807219 0.175907 H\n0.156876 0.959276 0.445277 H\n0.151047 0.628211 0.884239 H\n0.251311 0.176312 0.776049 C\n0.261005 0.478175 0.198515 C\n0.319590 0.960480 0.797949 C\n0.550654 0.902725 0.308036 C\n0.203369 0.051364 0.175553 C\n0.171135 0.902198 0.516951 C\n0.449346 0.097275 0.691964 C\n0.828865 0.097802 0.483049 C\n0.748689 0.823688 0.223951 C\n0.843109 0.441619 0.236720 C\n0.156891 0.558381 0.763280 C\n0.796632 0.948636 0.824447 C\n0.680410 0.039520 0.202051 C\n0.738995 0.521825 0.801485 C\n0.136949 0.168992 0.329975 S\n0.361413 0.590573 0.807053 S\n0.863051 0.831008 0.670025 S\n0.394630 0.606814 0.427354 S\n0.638587 0.409427 0.192947 S\n0.605370 0.393186 0.572646 S\n0.297790 0.033763 0.695489 N\n0.702210 0.966237 0.304511 N\n",
"nsites": 66,
"nelements": 5,
"elements": [
"Mn",
"H",
"C",
"S",
"N"
],
"chemical_system": "C-H-Mn-N-S",
"density": 1.2093638999490144,
"density_atomic": 0.08888839298474183,
"volume": 742.5041423724384,
"volume_molar": 6.774946151893796,
"formula_full": "Mn2 H42 C14 S6 N2",
"formula_reduced": "MnH21C7S3N",
"formula_anonymous": "ABC3D7E21",
"energy": -345.23490196,
"energy_per_atom": -5.230831847878788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.49490196,
"band_gap": 1.4871000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.997442,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.842000Z",
"spacegroup": 2
},
{
"id": "mp-1178131",
"created_at": "2022-09-04T14:39:44.919183Z",
"structure_string": "Li8 Cu12 F44\n1.0\n17.534074 0.000000 5.096015\n0.000000 7.336444 0.000000\n-2.115238 0.000000 5.889413\nLi Cu F\n8 12 44\ndirect\n0.072446 0.750000 0.143722 Li\n0.125726 0.250000 0.241525 Li\n0.373224 0.750000 0.759167 Li\n0.426916 0.250000 0.861022 Li\n0.573084 0.750000 0.138978 Li\n0.626776 0.250000 0.240833 Li\n0.874274 0.750000 0.758475 Li\n0.927554 0.250000 0.856278 Li\n0.061041 0.501063 0.678622 Cu\n0.061041 0.998937 0.678622 Cu\n0.249238 0.500258 0.513008 Cu\n0.249238 0.999742 0.513008 Cu\n0.436532 0.497777 0.333534 Cu\n0.436532 0.002223 0.333534 Cu\n0.563468 0.997777 0.666466 Cu\n0.563468 0.502223 0.666466 Cu\n0.750762 0.000258 0.486992 Cu\n0.750762 0.499742 0.486992 Cu\n0.938959 0.001063 0.321378 Cu\n0.938959 0.498937 0.321378 Cu\n0.032196 0.250000 0.747200 F\n0.074503 0.958246 0.971267 F\n0.074503 0.541754 0.971267 F\n0.078217 0.750000 0.599168 F\n0.047236 0.050569 0.367846 F\n0.047236 0.449431 0.367846 F\n0.162309 0.050928 0.662671 F\n0.162309 0.449072 0.662671 F\n0.220856 0.750000 0.469178 F\n0.198539 0.056106 0.263404 F\n0.198539 0.443894 0.263404 F\n0.276796 0.250000 0.557836 F\n0.300426 0.556844 0.761171 F\n0.300426 0.943156 0.761171 F\n0.336668 0.556206 0.365809 F\n0.336668 0.943794 0.365809 F\n0.455958 0.556165 0.640723 F\n0.455958 0.943835 0.640723 F\n0.416958 0.250000 0.425973 F\n0.421262 0.047055 0.043339 F\n0.421262 0.452945 0.043339 F\n0.466023 0.750000 0.256001 F\n0.533977 0.250000 0.743999 F\n0.578738 0.547055 0.956661 F\n0.578738 0.952945 0.956661 F\n0.583042 0.750000 0.574027 F\n0.544042 0.056165 0.359277 F\n0.544042 0.443835 0.359277 F\n0.663331 0.056206 0.634191 F\n0.663331 0.443794 0.634191 F\n0.699574 0.056844 0.238829 F\n0.699574 0.443156 0.238829 F\n0.723204 0.750000 0.442164 F\n0.801461 0.556106 0.736596 F\n0.801461 0.943894 0.736596 F\n0.779144 0.250000 0.530822 F\n0.837691 0.550928 0.337329 F\n0.837691 0.949072 0.337329 F\n0.952764 0.550569 0.632154 F\n0.952764 0.949431 0.632154 F\n0.921783 0.250000 0.400832 F\n0.925497 0.041754 0.028733 F\n0.925497 0.458246 0.028733 F\n0.967804 0.750000 0.252800 F\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 3.2826644527576407,
"density_atomic": 0.07649257939533029,
"volume": 836.6824665335716,
"volume_molar": 7.872843101389309,
"formula_full": "Li8 Cu12 F44",
"formula_reduced": "Li2Cu3F11",
"formula_anonymous": "A2B3C11",
"energy": -277.09017891,
"energy_per_atom": -4.32953404546875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.76217891,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0054229,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.946000Z",
"spacegroup": 11
},
{
"id": "mp-567874",
"created_at": "2022-09-04T14:39:46.466743Z",
"structure_string": "Pr3 Al9 Br36\n1.0\n5.407355 -9.365813 0.000000\n5.407355 9.365813 0.000000\n0.000000 0.000000 19.005465\nPr Al Br\n3 9 36\ndirect\n0.269513 0.269513 0.000000 Pr\n0.000000 0.730487 0.666667 Pr\n0.730487 0.000000 0.333333 Pr\n0.366088 0.667068 0.054498 Al\n0.633912 0.300980 0.278835 Al\n0.300980 0.633912 0.721165 Al\n0.699020 0.332932 0.612169 Al\n0.098902 0.000000 0.833333 Al\n0.000000 0.098902 0.166667 Al\n0.667068 0.366088 0.945502 Al\n0.332932 0.699020 0.387831 Al\n0.901098 0.901098 0.500000 Al\n0.494161 0.411780 0.889051 Br\n0.795710 0.768345 0.398312 Br\n0.142688 0.716961 0.350888 Br\n0.479031 0.712757 0.290234 Br\n0.223690 0.715754 0.122964 Br\n0.284246 0.507937 0.456298 Br\n0.027365 0.231655 0.268355 Br\n0.972635 0.204290 0.064978 Br\n0.287243 0.766273 0.623567 Br\n0.879368 0.804259 0.802324 Br\n0.776310 0.492063 0.210369 Br\n0.231655 0.027365 0.731645 Br\n0.924891 0.120632 0.468991 Br\n0.233727 0.520969 0.956900 Br\n0.505839 0.917620 0.444282 Br\n0.082380 0.588220 0.777616 Br\n0.588220 0.082380 0.222384 Br\n0.120632 0.924891 0.531009 Br\n0.492063 0.776310 0.789631 Br\n0.804259 0.879368 0.197676 Br\n0.075109 0.195741 0.864343 Br\n0.283039 0.425726 0.684221 Br\n0.715754 0.223690 0.877036 Br\n0.195741 0.075109 0.135657 Br\n0.507937 0.284246 0.543702 Br\n0.917620 0.505839 0.555718 Br\n0.768345 0.795710 0.601688 Br\n0.766273 0.287243 0.376433 Br\n0.574274 0.857312 0.017554 Br\n0.857312 0.574274 0.982446 Br\n0.425726 0.283039 0.315779 Br\n0.716961 0.142688 0.649112 Br\n0.411780 0.494161 0.110949 Br\n0.204290 0.972635 0.935022 Br\n0.712757 0.479031 0.709766 Br\n0.520969 0.233727 0.043100 Br\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Pr",
"Al",
"Br"
],
"chemical_system": "Al-Br-Pr",
"density": 3.0554216591000904,
"density_atomic": 0.024934598358739103,
"volume": 1925.0360206093678,
"volume_molar": 24.1517455920414,
"formula_full": "Pr3 Al9 Br36",
"formula_reduced": "Pr(AlBr4)3",
"formula_anonymous": "AB3C12",
"energy": -190.64747944,
"energy_per_atom": -3.9718224883333337,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.42347944,
"band_gap": 3.2316000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0547989,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.748000Z",
"spacegroup": 152
},
{
"id": "mp-1037774",
"created_at": "2022-09-04T14:39:46.468782Z",
"structure_string": "Y1 Mg30 Ni1 O32\n1.0\n8.602153 0.000000 0.000000\n0.000000 8.602153 0.000000\n0.000000 0.000000 8.549956\nY Mg Ni O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.259909 0.259909 0.000000 Mg\n0.740091 0.259909 0.000000 Mg\n0.259909 0.740091 0.000000 Mg\n0.740091 0.740091 0.000000 Mg\n0.251820 0.251820 0.500000 Mg\n0.748180 0.251820 0.500000 Mg\n0.251820 0.748180 0.500000 Mg\n0.748180 0.748180 0.500000 Mg\n0.257573 0.000000 0.255532 Mg\n0.742427 0.000000 0.255532 Mg\n0.253054 0.500000 0.248024 Mg\n0.746946 0.500000 0.248024 Mg\n0.257573 0.000000 0.744468 Mg\n0.742427 0.000000 0.744468 Mg\n0.253054 0.500000 0.751976 Mg\n0.746946 0.500000 0.751976 Mg\n0.000000 0.257573 0.255532 Mg\n0.500000 0.253054 0.248024 Mg\n0.000000 0.742427 0.255532 Mg\n0.500000 0.746946 0.248024 Mg\n0.000000 0.257573 0.744468 Mg\n0.500000 0.253054 0.751976 Mg\n0.000000 0.742427 0.744468 Mg\n0.500000 0.746946 0.751976 Mg\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.259709 O\n0.500000 0.000000 0.253875 O\n0.000000 0.500000 0.253875 O\n0.500000 0.500000 0.257888 O\n0.000000 0.000000 0.740291 O\n0.500000 0.000000 0.746125 O\n0.000000 0.500000 0.746125 O\n0.500000 0.500000 0.742112 O\n0.249620 0.249620 0.249682 O\n0.750380 0.249620 0.249682 O\n0.249620 0.750380 0.249682 O\n0.750380 0.750380 0.249682 O\n0.249620 0.249620 0.750318 O\n0.750380 0.249620 0.750318 O\n0.249620 0.750380 0.750318 O\n0.750380 0.750380 0.750318 O\n0.257749 0.000000 0.000000 O\n0.742251 0.000000 0.000000 O\n0.235677 0.500000 0.000000 O\n0.764323 0.500000 0.000000 O\n0.250454 0.000000 0.500000 O\n0.749546 0.000000 0.500000 O\n0.248928 0.500000 0.500000 O\n0.751072 0.500000 0.500000 O\n0.000000 0.257749 0.000000 O\n0.500000 0.235677 0.000000 O\n0.000000 0.742251 0.000000 O\n0.500000 0.764323 0.000000 O\n0.000000 0.250454 0.500000 O\n0.500000 0.248928 0.500000 O\n0.000000 0.749546 0.500000 O\n0.500000 0.751072 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O-Y",
"density": 3.6449260810807504,
"density_atomic": 0.10115835740499282,
"volume": 632.6714039431524,
"volume_molar": 5.953181639644505,
"formula_full": "Y1 Mg30 Ni1 O32",
"formula_reduced": "YMg30NiO32",
"formula_anonymous": "ABC30D32",
"energy": -409.33815735,
"energy_per_atom": -6.39590870859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.81315735,
"band_gap": 1.1713000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9988163,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.208000Z",
"spacegroup": 123
},
{
"id": "mp-1175936",
"created_at": "2022-09-04T14:39:46.470855Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.099906 0.000000 0.000000\n-1.704657 4.837413 0.000000\n-0.328375 -0.335189 11.633781\nLi Mn Co O\n9 2 5 16\ndirect\n0.003982 0.501803 0.125333 Li\n0.499854 0.496898 0.246249 Li\n0.006508 0.503972 0.370948 Li\n0.498828 0.498942 0.502785 Li\n0.000757 0.500552 0.626760 Li\n0.503654 0.502522 0.748367 Li\n0.992518 0.494827 0.877552 Li\n0.495214 0.501823 0.002353 Li\n0.498174 0.000859 0.124513 Li\n0.998532 0.995151 0.004158 Mn\n0.004208 0.003889 0.497306 Mn\n0.002778 0.009378 0.246044 Co\n0.504486 0.004134 0.365121 Co\n0.500917 0.000285 0.627717 Co\n0.993645 0.990426 0.750229 Co\n0.493617 0.993200 0.883634 Co\n0.234814 0.771042 0.998378 O\n0.783991 0.776031 0.126969 O\n0.244930 0.784840 0.255376 O\n0.776687 0.783231 0.366275 O\n0.256992 0.778467 0.502989 O\n0.750127 0.755843 0.631737 O\n0.261302 0.772992 0.753125 O\n0.758573 0.764344 0.882180 O\n0.773973 0.222865 0.251359 O\n0.252081 0.243736 0.360689 O\n0.746277 0.224237 0.495754 O\n0.232922 0.229085 0.624146 O\n0.736205 0.227362 0.746802 O\n0.222626 0.219255 0.884345 O\n0.750747 0.219934 0.994547 O\n0.220078 0.228075 0.126257 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.183040330516648,
"density_atomic": 0.11149457987373168,
"volume": 287.00946751169613,
"volume_molar": 5.401285665025253,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.37891431,
"energy_per_atom": -6.5118410721875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.86091431,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.999155,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.552000Z",
"spacegroup": 1
},
{
"id": "mp-1204406",
"created_at": "2022-09-04T14:39:46.474532Z",
"structure_string": "Nb4 Mo6 I22 O1\n1.0\n11.214217 0.000000 0.000000\n1.998629 11.065630 0.000000\n2.074019 1.722508 12.100288\nNb Mo I O\n4 6 22 1\ndirect\n0.421911 0.663719 0.558843 Nb\n0.578089 0.336281 0.441157 Nb\n0.641549 0.438044 0.595668 Nb\n0.358451 0.561956 0.404332 Nb\n0.853887 0.882482 0.940728 Mo\n0.146113 0.117518 0.059272 Mo\n0.168346 0.940092 0.837446 Mo\n0.831654 0.059908 0.162554 Mo\n0.921859 0.189142 0.880451 Mo\n0.078141 0.810858 0.119549 Mo\n0.952680 0.013186 0.725613 I\n0.047320 0.986814 0.274387 I\n0.928684 0.303158 0.072694 I\n0.071316 0.696842 0.927306 I\n0.187300 0.213169 0.828155 I\n0.812700 0.786831 0.171845 I\n0.362180 0.891170 0.651286 I\n0.637820 0.108830 0.348714 I\n0.693205 0.760193 0.874414 I\n0.306795 0.239807 0.125586 I\n0.683027 0.102391 0.985698 I\n0.316973 0.897609 0.014302 I\n0.824463 0.415187 0.737549 I\n0.175537 0.584813 0.262451 I\n0.171021 0.636097 0.579732 I\n0.828979 0.363903 0.420268 I\n0.398288 0.808698 0.346587 I\n0.601712 0.191302 0.653413 I\n0.445972 0.508603 0.766381 I\n0.554028 0.491397 0.233619 I\n0.675575 0.687952 0.530451 I\n0.324425 0.312048 0.469549 I\n0.500000 0.500000 0.500000 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
"Nb",
"Mo",
"I",
"O"
],
"chemical_system": "I-Mo-Nb-O",
"density": 4.152762682498427,
"density_atomic": 0.021977239067956345,
"volume": 1501.5534889509968,
"volume_molar": 27.401716573127295,
"formula_full": "Nb4 Mo6 I22 O1",
"formula_reduced": "Nb4Mo6I22O",
"formula_anonymous": "AB4C6D22",
"energy": -159.07644829999998,
"energy_per_atom": -4.8204984333333325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.8394483,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.714019,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.059000Z",
"spacegroup": 2
},
{
"id": "mp-2544",
"created_at": "2022-09-04T14:39:47.295342Z",
"structure_string": "Zr2 Be17\n1.0\n4.252007 -3.757837 0.000000\n4.252007 3.757837 0.000000\n0.930907 0.000000 5.597706\nZr Be\n2 17\ndirect\n0.162629 0.162629 0.162629 Zr\n0.837371 0.837371 0.837371 Zr\n0.403463 0.403463 0.403463 Be\n0.596537 0.596537 0.596537 Be\n0.500000 0.500000 0.000000 Be\n0.500000 0.000000 0.500000 Be\n0.000000 0.500000 0.500000 Be\n0.213308 0.786692 0.500000 Be\n0.786692 0.500000 0.213308 Be\n0.500000 0.213308 0.786692 Be\n0.786692 0.213308 0.500000 Be\n0.213308 0.500000 0.786692 Be\n0.500000 0.786692 0.213308 Be\n0.659439 0.157097 0.157097 Be\n0.157097 0.157097 0.659439 Be\n0.157097 0.659439 0.157097 Be\n0.842903 0.340561 0.842903 Be\n0.340561 0.842903 0.842903 Be\n0.842903 0.842903 0.340561 Be\n",
"nsites": 19,
"nelements": 2,
"elements": [
"Zr",
"Be"
],
"chemical_system": "Be-Zr",
"density": 3.11580557750263,
"density_atomic": 0.10621396251622739,
"volume": 178.88420269695877,
"volume_molar": 5.66982025463925,
"formula_full": "Zr2 Be17",
"formula_reduced": "Zr2Be17",
"formula_anonymous": "A2B17",
"energy": -85.17318711999998,
"energy_per_atom": -4.482799322105262,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.17318711999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.022000Z",
"spacegroup": 166
}
]
}