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=energy_above_hull&page=21",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=19",
"results": [
{
"id": "mp-1096151",
"created_at": "2022-09-04T14:45:58.259047Z",
"structure_string": "Ca2 Zn1 Ge1\n1.0\n-6.037976 6.055190 8.543541\n6.037976 -6.055190 8.543541\n6.037976 6.055190 -8.543541\nCa Zn Ge\n2 1 1\ndirect\n0.000000 0.267671 0.267671 Ca\n0.000000 0.732329 0.732329 Ca\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Ge\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Zn",
"Ge"
],
"chemical_system": "Ca-Ge-Zn",
"density": 0.2899991591431639,
"density_atomic": 0.0032014220705213862,
"volume": 1249.444750453837,
"volume_molar": 188.10830397690202,
"formula_full": "Ca2 Zn1 Ge1",
"formula_reduced": "Ca2ZnGe",
"formula_anonymous": "ABC2",
"energy": -4.90873311,
"energy_per_atom": -1.2271832775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.90873311,
"band_gap": 0.0057,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9998648,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.823000Z",
"spacegroup": 71
},
{
"id": "mp-1184654",
"created_at": "2022-09-04T14:45:58.260391Z",
"structure_string": "Hf3 Co1\n1.0\n4.242270 0.000000 0.000000\n0.000000 4.242270 0.000000\n0.000000 0.000000 4.242270\nHf Co\n3 1\ndirect\n0.000000 0.500000 0.500000 Hf\n0.500000 0.000000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.000000 0.000000 0.000000 Co\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hf",
"Co"
],
"chemical_system": "Co-Hf",
"density": 12.928118231358539,
"density_atomic": 0.052392011639889234,
"volume": 76.3475170125851,
"volume_molar": 11.494387353157054,
"formula_full": "Hf3 Co1",
"formula_reduced": "Hf3Co",
"formula_anonymous": "AB3",
"energy": -36.45517693,
"energy_per_atom": -9.1137942325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.45517693,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2248672,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.588000Z",
"spacegroup": 221
},
{
"id": "mp-26646",
"created_at": "2022-09-04T14:45:58.292408Z",
"structure_string": "Co4 P8 O28\n1.0\n6.186686 -0.085124 -1.903335\n0.519829 9.537784 4.691482\n0.001136 0.073119 9.708385\nCo P O\n4 8 28\ndirect\n0.724241 0.779483 0.092081 Co\n0.624539 0.754339 0.492439 Co\n0.276183 0.224039 0.898674 Co\n0.372248 0.251497 0.497646 Co\n0.888952 0.302515 0.548159 P\n0.078842 0.208582 0.182281 P\n0.107996 0.702913 0.442837 P\n0.920556 0.795834 0.807424 P\n0.697268 0.035626 0.187058 P\n0.582189 0.543635 0.309930 P\n0.414802 0.461917 0.681616 P\n0.303321 0.968713 0.802689 P\n0.363527 0.415909 0.843455 O\n-0.000385 0.286288 0.718318 O\n0.052273 0.281334 0.473850 O\n0.118975 0.174829 0.054384 O\n0.382637 0.063982 0.657154 O\n0.924522 0.086620 0.265337 O\n0.278626 0.198256 0.316653 O\n0.961390 0.353377 0.094577 O\n0.883974 0.827491 0.937839 O\n0.719642 0.808877 0.672615 O\n0.693735 0.210694 0.539247 O\n0.257934 0.050327 0.887926 O\n0.614988 0.941649 0.331413 O\n0.446824 0.837953 0.921105 O\n0.798299 0.463590 0.448629 O\n0.944345 0.725678 0.515838 O\n0.998106 0.717475 0.273234 O\n0.198035 0.541903 0.544086 O\n0.634567 0.588235 0.148705 O\n0.596958 0.563168 0.649297 O\n0.554352 0.683608 0.314372 O\n0.035839 0.650425 0.892553 O\n0.303720 0.794263 0.451525 O\n0.442229 0.322122 0.676392 O\n0.075986 0.917361 0.725316 O\n0.743503 0.953048 0.103093 O\n0.399484 0.442763 0.341796 O\n0.555695 0.166923 0.067138 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 2.7083640415891366,
"density_atomic": 0.07003775890951339,
"volume": 571.120501609407,
"volume_molar": 8.59842012903414,
"formula_full": "Co4 P8 O28",
"formula_reduced": "CoP2O7",
"formula_anonymous": "AB2C7",
"energy": -292.52529365000004,
"energy_per_atom": -7.313132341250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.73729365,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.998000Z",
"spacegroup": 2
},
{
"id": "mp-772078",
"created_at": "2022-09-04T14:45:59.169337Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n9.786306 0.000000 0.000000\n-4.877461 -8.496764 0.000000\n-0.159447 0.030594 -13.985551\nLi V P O\n12 6 16 58\ndirect\n0.770476 0.090030 0.056709 Li\n0.333886 0.097012 0.564630 Li\n0.671205 0.331396 0.885435 Li\n0.329266 0.239554 0.060944 Li\n0.917046 0.683914 0.058774 Li\n0.232376 0.333975 0.443520 Li\n0.761061 0.666946 0.562452 Li\n0.667251 0.766338 0.938824 Li\n0.666474 0.905631 0.440027 Li\n0.093693 0.768135 0.445343 Li\n0.047525 0.029730 0.985685 Li\n0.987033 0.043599 0.516302 Li\n0.432119 0.433188 0.250967 V\n0.559754 0.560306 0.750174 V\n0.999963 0.435670 0.750070 V\n0.001119 0.558143 0.249390 V\n0.563976 0.000582 0.246012 V\n0.436555 0.996151 0.749862 V\n0.781021 0.090767 0.839176 P\n0.916517 0.219942 0.341594 P\n0.316374 0.086799 0.346214 P\n0.667413 0.334978 0.128466 P\n0.665092 0.334012 0.630997 P\n0.316401 0.219524 0.843260 P\n0.220372 0.308357 0.660257 P\n0.909479 0.688665 0.845157 P\n0.081270 0.302650 0.154874 P\n0.773951 0.685501 0.341806 P\n0.682601 0.770272 0.157207 P\n0.334260 0.666657 0.368865 P\n0.334252 0.667088 0.869923 P\n0.688755 0.911745 0.654831 P\n0.082377 0.774255 0.659137 P\n0.219516 0.917680 0.159918 P\n0.779935 0.987253 0.565377 O\n0.743988 0.080122 0.337307 O\n0.996867 0.200992 0.070467 O\n0.922710 0.255713 0.839780 O\n0.629691 0.104979 0.828585 O\n0.679015 0.189009 0.164295 O\n0.473338 0.092587 0.329023 O\n0.209972 0.012610 0.078964 O\n0.344747 0.080196 0.838609 O\n0.809191 0.332195 0.679327 O\n0.917381 0.377155 0.332195 O\n0.512065 0.187298 0.670599 O\n0.671257 0.341762 0.020895 O\n0.663161 0.339699 0.524498 O\n0.513110 0.324129 0.166785 O\n0.896741 0.525098 0.835261 O\n0.813217 0.487670 0.171635 O\n0.337032 0.254409 0.342564 O\n0.205706 0.203337 0.752748 O\n0.213247 0.214464 0.571535 O\n0.233147 0.218417 0.932938 O\n0.479483 0.372245 0.831285 O\n0.671879 0.487768 0.673173 O\n0.255230 0.338343 0.159964 O\n0.619132 0.527546 0.326197 O\n0.917350 0.661462 0.342727 O\n0.000332 0.198565 0.249054 O\n0.003873 0.206841 0.426709 O\n0.992752 0.778824 0.570649 O\n0.083658 0.339463 0.661895 O\n0.380092 0.462019 0.667669 O\n0.740249 0.663920 0.841818 O\n0.321033 0.509020 0.330816 O\n0.525305 0.619039 0.172269 O\n0.767469 0.767770 0.068366 O\n0.768520 0.770897 0.430189 O\n0.794301 0.793775 0.249173 O\n0.659345 0.742012 0.660540 O\n0.185003 0.525711 0.824596 O\n0.077646 0.457561 0.164380 O\n0.483186 0.663727 0.828926 O\n0.344319 0.675345 0.975855 O\n0.328715 0.666869 0.475343 O\n0.486184 0.809769 0.327483 O\n0.084056 0.619744 0.668065 O\n0.187079 0.672834 0.323548 O\n0.661845 0.917331 0.156717 O\n0.796537 0.000252 0.747665 O\n0.774940 0.997330 0.927542 O\n0.536371 0.918676 0.662779 O\n0.342462 0.816207 0.820941 O\n0.381263 0.922652 0.170110 O\n0.083777 0.746354 0.158227 O\n0.991909 0.780231 0.933753 O\n0.997075 0.793408 0.752460 O\n0.249722 0.918086 0.658869 O\n0.234631 0.003092 0.437064 O\n0.199356 0.991289 0.258723 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.588045598033121,
"density_atomic": 0.07911082236051727,
"volume": 1162.9255929200842,
"volume_molar": 7.612284363012181,
"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -692.4456767600001,
"energy_per_atom": -7.526583443043479,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -642.39967676,
"band_gap": 1.2014999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1005163,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.381000Z",
"spacegroup": 1
},
{
"id": "mp-1204381",
"created_at": "2022-09-04T14:45:58.269038Z",
"structure_string": "Ce8 Ni28\n1.0\n2.454531 -4.251373 0.000000\n2.454531 4.251373 0.000000\n0.000000 0.000000 24.462528\nCe Ni\n8 28\ndirect\n0.333333 0.666667 0.469341 Ce\n0.666667 0.333333 0.530659 Ce\n0.666667 0.333333 0.969341 Ce\n0.333333 0.666667 0.030659 Ce\n0.333333 0.666667 0.325269 Ce\n0.666667 0.333333 0.674731 Ce\n0.666667 0.333333 0.825269 Ce\n0.333333 0.666667 0.174731 Ce\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.332441 Ni\n0.000000 0.000000 0.667559 Ni\n0.000000 0.000000 0.832441 Ni\n0.000000 0.000000 0.167559 Ni\n0.333333 0.666667 0.667413 Ni\n0.666667 0.333333 0.332587 Ni\n0.666667 0.333333 0.167413 Ni\n0.333333 0.666667 0.832587 Ni\n0.833663 0.166337 0.250000 Ni\n0.833663 0.667327 0.250000 Ni\n0.332673 0.166337 0.250000 Ni\n0.166337 0.833663 0.750000 Ni\n0.166337 0.332673 0.750000 Ni\n0.667327 0.833663 0.750000 Ni\n0.833059 0.166941 0.414851 Ni\n0.833059 0.666118 0.414851 Ni\n0.333882 0.166941 0.414851 Ni\n0.166941 0.833059 0.585149 Ni\n0.166941 0.333882 0.585149 Ni\n0.666118 0.833059 0.585149 Ni\n0.166941 0.833059 0.914851 Ni\n0.166941 0.333882 0.914851 Ni\n0.666118 0.833059 0.914851 Ni\n0.833059 0.166941 0.085149 Ni\n0.833059 0.666118 0.085149 Ni\n0.333882 0.166941 0.085149 Ni\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Ce",
"Ni"
],
"chemical_system": "Ce-Ni",
"density": 8.991082761091283,
"density_atomic": 0.07051368931575708,
"volume": 510.5391640876092,
"volume_molar": 8.540385304523111,
"formula_full": "Ce8 Ni28",
"formula_reduced": "Ce2Ni7",
"formula_anonymous": "A2B7",
"energy": -222.90212591,
"energy_per_atom": -6.191725719722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.90212591,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2980697,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.459000Z",
"spacegroup": 194
},
{
"id": "mp-1018020",
"created_at": "2022-09-04T14:45:58.273874Z",
"structure_string": "Ni1 Ag1 Se2\n1.0\n6.999699 -1.820649 0.000000\n6.999699 1.820649 0.000000\n6.526141 0.000000 3.117697\nNi Ag Se\n1 1 2\ndirect\n0.997141 0.997141 0.997141 Ni\n0.148928 0.148928 0.148928 Ag\n0.272319 0.272319 0.272319 Se\n0.725612 0.725612 0.725612 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ni",
"Ag",
"Se"
],
"chemical_system": "Ag-Ni-Se",
"density": 6.78062426791699,
"density_atomic": 0.050337367414583,
"volume": 79.46382986332294,
"volume_molar": 11.963559219140558,
"formula_full": "Ni1 Ag1 Se2",
"formula_reduced": "NiAgSe2",
"formula_anonymous": "ABC2",
"energy": -17.05826382,
"energy_per_atom": -4.264565955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.11426382,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5718394,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.759000Z",
"spacegroup": 160
},
{
"id": "mp-768163",
"created_at": "2022-09-04T14:45:58.278133Z",
"structure_string": "Li14 Sb4 S4\n1.0\n5.630306 0.000000 0.000000\n0.773838 8.650285 0.000000\n0.700944 1.382526 8.625808\nLi Sb S\n14 4 4\ndirect\n0.514372 0.178361 0.936610 Li\n0.083187 0.739626 0.814875 Li\n0.653595 0.725261 0.674006 Li\n0.238910 0.616301 0.467435 Li\n0.492266 0.047323 0.654726 Li\n0.031664 0.133203 0.910055 Li\n0.989922 0.065056 0.626397 Li\n0.010078 0.934944 0.373603 Li\n0.968336 0.866797 0.089945 Li\n0.507734 0.952677 0.345274 Li\n0.761090 0.383699 0.532565 Li\n0.346405 0.274739 0.325994 Li\n0.916813 0.260374 0.185125 Li\n0.485628 0.821639 0.063390 Li\n0.849898 0.452035 0.885994 Sb\n0.233859 0.336881 0.676939 Sb\n0.766141 0.663119 0.323061 Sb\n0.150102 0.547965 0.114006 Sb\n0.762684 0.945673 0.857432 S\n0.281078 0.847722 0.578938 S\n0.718922 0.152278 0.421062 S\n0.237316 0.054327 0.142568 S\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"Sb",
"S"
],
"chemical_system": "Li-S-Sb",
"density": 2.816150857419881,
"density_atomic": 0.0523673356717628,
"volume": 420.1092096396783,
"volume_molar": 11.499803613738598,
"formula_full": "Li14 Sb4 S4",
"formula_reduced": "Li7(SbS)2",
"formula_anonymous": "A2B2C7",
"energy": -82.03550758,
"energy_per_atom": -3.728886708181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.25550758,
"band_gap": 0.7913000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003743,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.715000Z",
"spacegroup": 2
},
{
"id": "mp-1208257",
"created_at": "2022-09-04T14:45:58.280157Z",
"structure_string": "Ti8 Cr2 Bi4\n1.0\n-5.281837 5.281837 2.542433\n5.281837 -5.281837 2.542433\n5.281837 5.281837 -2.542433\nTi Cr Bi\n8 2 4\ndirect\n0.080052 0.192350 0.272402 Ti\n0.919948 0.807650 0.727598 Ti\n0.807650 0.080052 0.887701 Ti\n0.419948 0.692350 0.112299 Ti\n0.192350 0.919948 0.112299 Ti\n0.580052 0.307650 0.887701 Ti\n0.692350 0.580052 0.272402 Ti\n0.307650 0.419948 0.727598 Ti\n0.250000 0.250000 0.000000 Cr\n0.750000 0.750000 0.000000 Cr\n0.139082 0.639082 0.778163 Bi\n0.860918 0.360918 0.221837 Bi\n0.360918 0.139082 0.500000 Bi\n0.639082 0.860918 0.500000 Bi\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ti",
"Cr",
"Bi"
],
"chemical_system": "Bi-Cr-Ti",
"density": 7.742480783657132,
"density_atomic": 0.04934561185831375,
"volume": 283.7131706908054,
"volume_molar": 12.204004638328117,
"formula_full": "Ti8 Cr2 Bi4",
"formula_reduced": "Ti4CrBi2",
"formula_anonymous": "AB2C4",
"energy": -101.03594415,
"energy_per_atom": -7.216853153571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.03594415,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015777,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.557000Z",
"spacegroup": 140
},
{
"id": "mp-1041768",
"created_at": "2022-09-04T14:45:58.289814Z",
"structure_string": "Mg6 Cr12 Cu6 O42\n1.0\n8.411672 0.000000 0.000000\n0.000000 9.902750 0.000000\n0.000000 0.786212 10.231955\nMg Cr Cu O\n6 12 6 42\ndirect\n0.432911 0.848444 0.572441 Mg\n0.925155 0.500000 0.750000 Mg\n0.432911 0.151556 0.927559 Mg\n0.074845 0.500000 0.250000 Mg\n0.567089 0.151556 0.427559 Mg\n0.567089 0.848444 0.072441 Mg\n0.223368 0.832532 0.287032 Cr\n0.740836 0.834751 0.377348 Cr\n0.259164 0.834751 0.877348 Cr\n0.776632 0.832532 0.787032 Cr\n0.273950 0.514549 0.958081 Cr\n0.740836 0.165249 0.122652 Cr\n0.726050 0.514549 0.458081 Cr\n0.259164 0.165249 0.622652 Cr\n0.273950 0.485451 0.541919 Cr\n0.726050 0.485451 0.041919 Cr\n0.776632 0.167468 0.712968 Cr\n0.223368 0.167468 0.212968 Cr\n0.936114 0.194845 0.409849 Cu\n0.063886 0.805155 0.590151 Cu\n0.445072 0.500000 0.250000 Cu\n0.936114 0.805155 0.090151 Cu\n0.554928 0.500000 0.750000 Cu\n0.063886 0.194845 0.909849 Cu\n0.761419 0.809057 0.955659 O\n0.757473 0.165644 0.290132 O\n0.851425 0.000000 0.750000 O\n0.901038 0.495222 0.114251 O\n0.401425 0.058999 0.567239 O\n0.918511 0.728341 0.721472 O\n0.356104 0.681177 0.930005 O\n0.098962 0.495222 0.614251 O\n0.731506 0.516021 0.874398 O\n0.401425 0.941001 0.932761 O\n0.731506 0.483979 0.625602 O\n0.410685 0.419310 0.880232 O\n0.914676 0.143407 0.045468 O\n0.081489 0.728341 0.221472 O\n0.643896 0.318823 0.069995 O\n0.356104 0.318823 0.569995 O\n0.918511 0.271659 0.778528 O\n0.598575 0.941001 0.432761 O\n0.238581 0.809057 0.455659 O\n0.589315 0.580690 0.119768 O\n0.393767 0.186578 0.290755 O\n0.268494 0.483979 0.125602 O\n0.085324 0.143407 0.545468 O\n0.268494 0.516021 0.374398 O\n0.901038 0.504778 0.385749 O\n0.589315 0.419310 0.380232 O\n0.098962 0.504778 0.885749 O\n0.606233 0.186578 0.790755 O\n0.606233 0.813422 0.709245 O\n0.085324 0.856593 0.954532 O\n0.081489 0.271659 0.278528 O\n0.761419 0.190943 0.544341 O\n0.148575 0.000000 0.250000 O\n0.242527 0.165644 0.790132 O\n0.598575 0.058999 0.067239 O\n0.914676 0.856593 0.454532 O\n0.238581 0.190943 0.044341 O\n0.757473 0.834356 0.209868 O\n0.410685 0.580690 0.619768 O\n0.643896 0.681177 0.430005 O\n0.242527 0.834356 0.709868 O\n0.393767 0.813422 0.209245 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Mg",
"Cr",
"Cu",
"O"
],
"chemical_system": "Cr-Cu-Mg-O",
"density": 3.5517885227367794,
"density_atomic": 0.07743675922173111,
"volume": 852.3083954355154,
"volume_molar": 7.7768501943066894,
"formula_full": "Mg6 Cr12 Cu6 O42",
"formula_reduced": "MgCr2CuO7",
"formula_anonymous": "ABC2D7",
"energy": -478.13633071,
"energy_per_atom": -7.244489859242424,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -425.29433071,
"band_gap": 0.3327,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9977487,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.644000Z",
"spacegroup": 13
},
{
"id": "mp-864684",
"created_at": "2022-09-04T14:45:58.302949Z",
"structure_string": "Hf2 Mo1 Ir1\n1.0\n0.000000 3.283348 3.283348\n3.283348 0.000000 3.283348\n3.283348 3.283348 0.000000\nHf Mo Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.750000 Hf\n0.000000 0.000000 0.000000 Mo\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Mo",
"Ir"
],
"chemical_system": "Hf-Ir-Mo",
"density": 15.132835279890198,
"density_atomic": 0.05650400717049933,
"volume": 70.79143940942289,
"volume_molar": 10.6579003181639,
"formula_full": "Hf2 Mo1 Ir1",
"formula_reduced": "Hf2MoIr",
"formula_anonymous": "ABC2",
"energy": -42.07381025,
"energy_per_atom": -10.5184525625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.07381025,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0611793,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.681000Z",
"spacegroup": 225
},
{
"id": "mp-1367483",
"created_at": "2022-09-04T14:45:58.306458Z",
"structure_string": "Zn4 Cr4 O8\n1.0\n2.975715 0.000000 0.000000\n1.480807 8.361172 0.000000\n1.465073 0.528073 8.442165\nZn Cr O\n4 4 8\ndirect\n0.657535 0.925325 0.268012 Zn\n0.342465 0.074675 0.731988 Zn\n0.922708 0.277372 0.379263 Zn\n0.077292 0.722628 0.620737 Zn\n0.371683 0.805828 0.946915 Cr\n0.788754 0.604692 0.321103 Cr\n0.211246 0.395308 0.678897 Cr\n0.628317 0.194172 0.053085 Cr\n0.183826 0.232395 0.901650 O\n0.621810 0.567277 0.686944 O\n0.378190 0.432723 0.313056 O\n0.816174 0.767605 0.098350 O\n0.912595 0.892159 0.775501 O\n0.169077 0.776590 0.390704 O\n0.087405 0.107841 0.224499 O\n0.830923 0.223410 0.609296 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zn",
"Cr",
"O"
],
"chemical_system": "Cr-O-Zn",
"density": 4.724530917266278,
"density_atomic": 0.07617415668153715,
"volume": 210.0449902831419,
"volume_molar": 7.905753108861956,
"formula_full": "Zn4 Cr4 O8",
"formula_reduced": "ZnCrO2",
"formula_anonymous": "ABC2",
"energy": -110.00473142,
"energy_per_atom": -6.87529571375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.51273142,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9995725,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.405000Z",
"spacegroup": 2
},
{
"id": "mp-772511",
"created_at": "2022-09-04T14:45:57.592503Z",
"structure_string": "Li8 Co6 Sn10 O32\n1.0\n3.045700 5.343965 0.023216\n-9.159160 5.355600 0.034927\n-0.008460 0.048173 9.871638\nLi Co Sn O\n8 6 10 32\ndirect\n0.507116 0.167024 0.892151 Li\n0.009863 0.666943 0.891327 Li\n0.972161 0.011917 0.985364 Li\n0.470170 0.511498 0.986599 Li\n0.983946 0.002829 0.498129 Li\n0.483248 0.501591 0.498783 Li\n0.502804 0.834294 0.404528 Li\n0.998492 0.330135 0.405151 Li\n0.242743 0.584621 0.215146 Co\n0.254851 0.409993 0.717847 Co\n0.500388 0.668455 0.710351 Co\n0.745900 0.086325 0.215586 Co\n0.747079 0.910361 0.714160 Co\n0.000088 0.167846 0.710455 Co\n0.497453 0.331546 0.215803 Sn\n0.003293 0.830774 0.212724 Sn\n0.504029 0.163498 0.495565 Sn\n0.008451 0.660574 0.495965 Sn\n0.256056 0.084699 0.214642 Sn\n0.752054 0.584258 0.214606 Sn\n0.258464 0.915481 0.714064 Sn\n0.757811 0.414271 0.714286 Sn\n0.508924 0.832504 0.983854 Sn\n0.011615 0.332646 0.985942 Sn\n0.499655 0.334980 0.598024 O\n0.003865 0.834650 0.595362 O\n0.269596 0.243090 0.344564 O\n0.777223 0.740756 0.344048 O\n0.495673 0.171125 0.099974 O\n0.013633 0.661141 0.106231 O\n0.002737 0.997939 0.313043 O\n0.482757 0.506121 0.311139 O\n0.997588 0.009270 0.801102 O\n0.500516 0.497410 0.806649 O\n0.231687 0.085099 0.596231 O\n0.745402 0.573651 0.585659 O\n0.719376 0.247459 0.346522 O\n0.229486 0.730382 0.334779 O\n0.495288 0.016961 0.345216 O\n0.014621 0.516647 0.332582 O\n0.244112 0.920282 0.093373 O\n0.740159 0.420354 0.094716 O\n0.748177 0.075024 0.603034 O\n0.245325 0.569320 0.602885 O\n0.502263 0.985164 0.843868 O\n0.000078 0.483356 0.845270 O\n0.277985 0.761165 0.847995 O\n0.790724 0.252124 0.841800 O\n0.505542 0.837263 0.603454 O\n0.004073 0.321642 0.610288 O\n0.758227 0.914489 0.096482 O\n0.254363 0.427882 0.102176 O\n0.738815 0.767703 0.838609 O\n0.236732 0.266767 0.838868 O\n0.492194 0.661364 0.101438 O\n0.005427 0.165636 0.097265 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Co",
"Sn",
"O"
],
"chemical_system": "Co-Li-O-Sn",
"density": 5.434401713050003,
"density_atomic": 0.08693150876031396,
"volume": 644.1852994223559,
"volume_molar": 6.92745455115031,
"formula_full": "Li8 Co6 Sn10 O32",
"formula_reduced": "Li4Co3Sn5O16",
"formula_anonymous": "A3B4C5D16",
"energy": -365.31512858,
"energy_per_atom": -6.5234844389285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.50312858,
"band_gap": 0.5381,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0039031,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.338000Z",
"spacegroup": 1
}
]
}