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=-total_magnetization&page=1763",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=1761",
"results": [
{
"id": "mp-1208178",
"created_at": "2022-09-04T14:42:27.436351Z",
"structure_string": "U4 Cr4 H12 O24\n1.0\n0.000000 -7.253610 0.000000\n-10.125785 0.000000 0.488037\n0.074100 0.000000 -11.619730\nU Cr H O\n4 4 12 24\ndirect\n0.492160 0.934074 0.681701 U\n0.992160 0.065926 0.318299 U\n0.964099 0.342831 0.855345 U\n0.464099 0.657169 0.144655 U\n0.995292 0.890824 0.595506 Cr\n0.495292 0.109176 0.404494 Cr\n0.463623 0.444698 0.867877 Cr\n0.963623 0.555302 0.132123 Cr\n0.688292 0.772294 0.817839 H\n0.188292 0.227706 0.182161 H\n0.666680 0.719382 0.339139 H\n0.166680 0.280618 0.660861 H\n0.767475 0.294659 0.656950 H\n0.267475 0.705341 0.343050 H\n0.287669 0.786050 0.822703 H\n0.787669 0.213950 0.177297 H\n0.984446 0.880802 0.933336 H\n0.484446 0.119198 0.066664 H\n0.776327 0.508519 0.508903 H\n0.276327 0.491481 0.491097 H\n0.463639 0.579937 0.960720 O\n0.963639 0.420063 0.039280 O\n0.964800 0.505085 0.799244 O\n0.464800 0.494915 0.200756 O\n0.272672 0.352220 0.887281 O\n0.772672 0.647780 0.112719 O\n0.996392 0.915554 0.452329 O\n0.496392 0.084446 0.547671 O\n0.995809 0.948128 0.197033 O\n0.495809 0.051872 0.802967 O\n0.655767 0.353488 0.886711 O\n0.155767 0.646512 0.113289 O\n0.963239 0.170007 0.882834 O\n0.463239 0.829993 0.117166 O\n0.800998 0.954656 0.657633 O\n0.300997 0.045344 0.342367 O\n0.183460 0.961770 0.660071 O\n0.683460 0.038230 0.339929 O\n0.000733 0.736404 0.612868 O\n0.500733 0.263596 0.387132 O\n0.487250 0.794134 0.579259 O\n0.987250 0.205866 0.420741 O\n0.463009 0.492901 0.739628 O\n0.963009 0.507099 0.260372 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"U",
"Cr",
"H",
"O"
],
"chemical_system": "Cr-H-O-U",
"density": 3.028752241754031,
"density_atomic": 0.051571200517334916,
"volume": 853.1893684578864,
"volume_molar": 11.67733289042931,
"formula_full": "U4 Cr4 H12 O24",
"formula_reduced": "UCr(HO2)3",
"formula_anonymous": "ABC3D6",
"energy": -295.41558006,
"energy_per_atom": -6.713990455909092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.93158006,
"band_gap": 1.4703,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.636000Z",
"spacegroup": 4
},
{
"id": "mp-624000",
"created_at": "2022-09-04T14:42:43.570481Z",
"structure_string": "Re4 Te32 Cl24\n1.0\n5.062995 6.320227 0.000000\n-5.062995 6.320227 0.000000\n0.000000 0.262331 32.322313\nRe Te Cl\n4 32 24\ndirect\n0.578183 0.421817 0.750000 Re\n0.500000 0.500000 0.500000 Re\n0.500000 0.500000 0.000000 Re\n0.421817 0.578183 0.250000 Re\n0.945302 0.709519 0.359653 Te\n0.918054 0.114105 0.436709 Te\n0.749917 0.020393 0.581960 Te\n0.275303 0.288330 0.879780 Te\n0.784016 0.823317 0.433021 Te\n0.857814 0.838199 0.688764 Te\n0.276674 0.057890 0.687054 Te\n0.290481 0.054698 0.140347 Te\n0.711670 0.724697 0.620220 Te\n0.763298 0.185950 0.160324 Te\n0.114105 0.918054 0.936709 Te\n0.057890 0.276674 0.187054 Te\n0.885895 0.081946 0.063291 Te\n0.054698 0.290481 0.640347 Te\n0.723326 0.942110 0.312946 Te\n0.142186 0.161801 0.311236 Te\n0.979607 0.250083 0.918040 Te\n0.709519 0.945302 0.859653 Te\n0.161801 0.142186 0.811236 Te\n0.288330 0.275303 0.379780 Te\n0.215984 0.176683 0.566979 Te\n0.176683 0.215984 0.066979 Te\n0.724697 0.711670 0.120220 Te\n0.250083 0.979607 0.418040 Te\n0.838199 0.857814 0.188764 Te\n0.020393 0.749917 0.081960 Te\n0.814050 0.236702 0.339676 Te\n0.081946 0.885895 0.563291 Te\n0.185950 0.763298 0.660324 Te\n0.942110 0.723326 0.812946 Te\n0.823317 0.784016 0.933021 Te\n0.236702 0.814050 0.839676 Te\n0.390906 0.872915 0.240622 Cl\n0.278900 0.459864 0.756376 Cl\n0.540136 0.721100 0.743624 Cl\n0.784352 0.434060 0.522531 Cl\n0.209193 0.517600 0.985962 Cl\n0.448596 0.605326 0.322317 Cl\n0.605326 0.448596 0.822317 Cl\n0.609094 0.127085 0.759378 Cl\n0.410599 0.465497 0.569205 Cl\n0.465497 0.410599 0.069205 Cl\n0.589401 0.534503 0.430795 Cl\n0.534503 0.589401 0.930795 Cl\n0.434060 0.784352 0.022531 Cl\n0.565940 0.215648 0.977469 Cl\n0.482400 0.790807 0.514038 Cl\n0.517600 0.209193 0.485962 Cl\n0.127085 0.609094 0.259378 Cl\n0.872915 0.390906 0.740622 Cl\n0.790807 0.482400 0.014038 Cl\n0.721100 0.540136 0.243624 Cl\n0.394674 0.551404 0.177683 Cl\n0.459864 0.278900 0.256376 Cl\n0.215648 0.565940 0.477469 Cl\n0.551404 0.394674 0.677683 Cl\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Re",
"Te",
"Cl"
],
"chemical_system": "Cl-Re-Te",
"density": 4.558696884050198,
"density_atomic": 0.029005385895942065,
"volume": 2068.5813391779134,
"volume_molar": 20.76214666339783,
"formula_full": "Re4 Te32 Cl24",
"formula_reduced": "Re(Te4Cl3)2",
"formula_anonymous": "AB6C8",
"energy": -226.69725071,
"energy_per_atom": -3.7782875118333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.96125071,
"band_gap": 0.1887000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.220000Z",
"spacegroup": 15
},
{
"id": "mp-1210507",
"created_at": "2022-09-04T14:42:52.610742Z",
"structure_string": "Na6 Zn6 B6 P12 O54\n1.0\n4.831216 -8.367911 0.000000\n4.831216 8.367911 0.000000\n0.000000 0.000000 14.900317\nNa Zn B P O\n6 6 6 12 54\ndirect\n0.219278 0.438556 0.250000 Na\n0.561444 0.780722 0.583333 Na\n0.780722 0.561444 0.750000 Na\n0.438556 0.219278 0.083333 Na\n0.219278 0.780722 0.916667 Na\n0.780722 0.219278 0.416667 Na\n0.515213 0.030427 0.250000 Zn\n0.969573 0.484787 0.583333 Zn\n0.484787 0.969573 0.750000 Zn\n0.030427 0.515213 0.083333 Zn\n0.515213 0.484787 0.916667 Zn\n0.484787 0.515213 0.416667 Zn\n0.836571 0.673141 0.250000 B\n0.326859 0.163429 0.583333 B\n0.163429 0.326859 0.750000 B\n0.673141 0.836571 0.083333 B\n0.836571 0.163429 0.916667 B\n0.163429 0.836571 0.416667 B\n0.389406 0.159901 0.405141 P\n0.840099 0.229505 0.738475 P\n0.610594 0.840099 0.905141 P\n0.159901 0.389406 0.928192 P\n0.770495 0.610594 0.071808 P\n0.159901 0.770495 0.238475 P\n0.229505 0.840099 0.594859 P\n0.840099 0.610594 0.428192 P\n0.229505 0.389406 0.571808 P\n0.770495 0.159901 0.094859 P\n0.610594 0.770495 0.261525 P\n0.389406 0.229505 0.761525 P\n0.527363 0.150171 0.359741 O\n0.849829 0.377192 0.693075 O\n0.472637 0.849829 0.859741 O\n0.150171 0.527363 0.973592 O\n0.622808 0.472637 0.026408 O\n0.150171 0.622808 0.193075 O\n0.377192 0.849829 0.640259 O\n0.849829 0.472637 0.473592 O\n0.377192 0.527363 0.526408 O\n0.622808 0.150171 0.140259 O\n0.472637 0.622808 0.306925 O\n0.527363 0.377192 0.806925 O\n0.370204 0.298104 0.367965 O\n0.701896 0.072100 0.701299 O\n0.629796 0.701896 0.867965 O\n0.298104 0.370204 0.965368 O\n0.927900 0.629796 0.034632 O\n0.298104 0.927900 0.201299 O\n0.072100 0.701896 0.632035 O\n0.701896 0.629796 0.465368 O\n0.072100 0.370204 0.534632 O\n0.927900 0.298104 0.132035 O\n0.629796 0.927900 0.298701 O\n0.370204 0.072100 0.798701 O\n0.225236 0.005747 0.392706 O\n0.994253 0.219489 0.726040 O\n0.774764 0.994253 0.892706 O\n0.005747 0.225236 0.940627 O\n0.780511 0.774764 0.059373 O\n0.005747 0.780511 0.226040 O\n0.219489 0.994253 0.607294 O\n0.994253 0.774764 0.440627 O\n0.219489 0.225236 0.559373 O\n0.780511 0.005747 0.107294 O\n0.774764 0.780511 0.273960 O\n0.225236 0.219489 0.773960 O\n0.434522 0.184839 0.507507 O\n0.815161 0.249683 0.840841 O\n0.565478 0.815161 0.007507 O\n0.184839 0.434522 0.825826 O\n0.750317 0.565478 0.174174 O\n0.184839 0.750317 0.340841 O\n0.249683 0.815161 0.492493 O\n0.815161 0.565478 0.325826 O\n0.249683 0.434522 0.674174 O\n0.750317 0.184839 0.992493 O\n0.565478 0.750317 0.159159 O\n0.434522 0.249683 0.659159 O\n0.235912 0.000000 0.000000 O\n0.000000 0.235912 0.333333 O\n0.764088 0.000000 0.500000 O\n0.764088 0.764088 0.666667 O\n0.000000 0.764088 0.833333 O\n0.235912 0.235912 0.166667 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Na",
"Zn",
"B",
"P",
"O"
],
"chemical_system": "B-Na-O-P-Zn",
"density": 2.5235819106488155,
"density_atomic": 0.0697236758327227,
"volume": 1204.755759026938,
"volume_molar": 8.637153288429598,
"formula_full": "Na6 Zn6 B6 P12 O54",
"formula_reduced": "NaZnBP2O9",
"formula_anonymous": "ABCD2E9",
"energy": -577.6010018899999,
"energy_per_atom": -6.87620240345238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -540.50300189,
"band_gap": 0.1026,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.152000Z",
"spacegroup": 178
},
{
"id": "mp-1204866",
"created_at": "2022-09-04T14:39:24.656334Z",
"structure_string": "K4 Mn2 S4 O24\n1.0\n5.124704 5.731498 0.000000\n-5.124704 5.731498 0.000000\n0.000000 0.867532 10.025934\nK Mn S O\n4 2 4 24\ndirect\n0.904134 0.413186 0.758762 K\n0.413186 0.904134 0.758762 K\n0.095866 0.586814 0.241238 K\n0.586814 0.095866 0.241238 K\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.297524 0.297524 0.956704 S\n0.702476 0.702476 0.043296 S\n0.783169 0.783169 0.523771 S\n0.216831 0.216831 0.476229 S\n0.219018 0.459082 0.888770 O\n0.459082 0.219018 0.888770 O\n0.780982 0.540918 0.111230 O\n0.540918 0.780982 0.111230 O\n0.951980 0.714637 0.578461 O\n0.714637 0.951980 0.578461 O\n0.048020 0.285363 0.421539 O\n0.285363 0.048020 0.421539 O\n0.161305 0.161305 0.943723 O\n0.838695 0.838695 0.056277 O\n0.687219 0.687219 0.900020 O\n0.312781 0.312781 0.099980 O\n0.651920 0.651920 0.579616 O\n0.348080 0.348080 0.420384 O\n0.206988 0.206988 0.622587 O\n0.793012 0.793012 0.377413 O\n0.326462 0.618488 0.604321 O\n0.618488 0.326462 0.604321 O\n0.673538 0.381512 0.395679 O\n0.381512 0.673538 0.395679 O\n0.817549 0.182451 0.000000 O\n0.182451 0.817549 0.000000 O\n0.982938 0.982938 0.816003 O\n0.017062 0.017062 0.183997 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"K",
"Mn",
"S",
"O"
],
"chemical_system": "K-Mn-O-S",
"density": 2.194948085086556,
"density_atomic": 0.05772808473206675,
"volume": 588.9680933951669,
"volume_molar": 10.431908122278005,
"formula_full": "K4 Mn2 S4 O24",
"formula_reduced": "K2Mn(SO6)2",
"formula_anonymous": "AB2C2D12",
"energy": -202.18662384,
"energy_per_atom": -5.946665407058823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.36262384,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.195000Z",
"spacegroup": 12
},
{
"id": "mp-1047680",
"created_at": "2022-09-04T14:39:36.630348Z",
"structure_string": "Zn2 Cr4 O8\n1.0\n1.467996 -4.835338 0.000000\n1.467996 4.835338 0.000000\n0.000000 0.000000 9.940854\nZn Cr O\n2 4 8\ndirect\n0.608027 0.391973 0.750000 Zn\n0.391973 0.608027 0.250000 Zn\n0.132893 0.867107 0.070701 Cr\n0.867107 0.132893 0.929299 Cr\n0.132893 0.867107 0.429299 Cr\n0.867107 0.132893 0.570701 Cr\n0.768675 0.231325 0.388943 O\n0.231325 0.768675 0.611057 O\n0.231325 0.768675 0.888943 O\n0.768675 0.231325 0.111057 O\n0.037201 0.962799 0.250000 O\n0.962799 0.037201 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"Cr",
"O"
],
"chemical_system": "Cr-O-Zn",
"density": 5.492528398978024,
"density_atomic": 0.09920250408683166,
"volume": 141.12546985452948,
"volume_molar": 6.070553173465096,
"formula_full": "Zn2 Cr4 O8",
"formula_reduced": "ZnCr2O4",
"formula_anonymous": "AB2C4",
"energy": -110.10332716,
"energy_per_atom": -7.864523368571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.61132716,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.789000Z",
"spacegroup": 63
},
{
"id": "mp-759481",
"created_at": "2022-09-04T14:40:10.928806Z",
"structure_string": "Li8 V8 P12 O48\n1.0\n8.652315 0.000000 0.000000\n-0.089261 8.722971 0.000000\n-0.005656 -0.021757 12.188192\nLi V P O\n8 8 12 48\ndirect\n0.775091 0.226605 0.819124 Li\n0.714305 0.774227 0.317816 Li\n0.711795 0.728666 0.683293 Li\n0.306225 0.265797 0.312318 Li\n0.218011 0.723390 0.820543 Li\n0.217660 0.774414 0.181149 Li\n0.079979 0.089189 0.702031 Li\n0.037793 0.413314 0.279559 Li\n0.745520 0.040427 0.613745 V\n0.741954 0.458506 0.382561 V\n0.747156 0.540836 0.888400 V\n0.749139 0.970483 0.115624 V\n0.257781 0.041872 0.885442 V\n0.255880 0.461698 0.110537 V\n0.251195 0.532033 0.617029 V\n0.245787 0.957316 0.387385 V\n0.961231 0.747936 0.502586 P\n0.895084 0.897306 0.856230 P\n0.892708 0.608557 0.145635 P\n0.605281 0.399477 0.647393 P\n0.604059 0.102494 0.352628 P\n0.541527 0.250740 0.002132 P\n0.465379 0.750936 0.001037 P\n0.388293 0.893275 0.646208 P\n0.388195 0.604357 0.356417 P\n0.105751 0.100541 0.147811 P\n0.100921 0.394194 0.852073 P\n0.043948 0.251459 0.497059 P\n0.947918 0.350578 0.418995 O\n0.950882 0.143006 0.572350 O\n0.920593 0.409375 0.844237 O\n0.927092 0.082694 0.156282 O\n0.842748 0.939958 0.971588 O\n0.842707 0.567105 0.027888 O\n0.833745 0.735134 0.823148 O\n0.836590 0.771335 0.176558 O\n0.858549 0.839403 0.582600 O\n0.854727 0.661420 0.421496 O\n0.836710 0.020663 0.773602 O\n0.831456 0.488570 0.228254 O\n0.675855 0.517992 0.730561 O\n0.675228 0.985471 0.270479 O\n0.650880 0.344379 0.924545 O\n0.645478 0.153061 0.077066 O\n0.638467 0.269721 0.324193 O\n0.654103 0.236007 0.680762 O\n0.657823 0.439744 0.531848 O\n0.656201 0.056504 0.467248 O\n0.564158 0.605591 0.339313 O\n0.565425 0.899888 0.659467 O\n0.564562 0.641211 0.930441 O\n0.570804 0.856288 0.071360 O\n0.445953 0.352770 0.076519 O\n0.447124 0.148519 0.924109 O\n0.426630 0.415455 0.655467 O\n0.423902 0.081807 0.343642 O\n0.339525 0.929594 0.527340 O\n0.342748 0.566109 0.474124 O\n0.335021 0.728246 0.678391 O\n0.328988 0.766981 0.323402 O\n0.361206 0.836239 0.920773 O\n0.362235 0.662749 0.083203 O\n0.305072 0.008828 0.722070 O\n0.306113 0.483911 0.280325 O\n0.172769 0.513159 0.771265 O\n0.175964 0.982861 0.229342 O\n0.143306 0.347599 0.576761 O\n0.155650 0.160677 0.420480 O\n0.138972 0.228097 0.820247 O\n0.149137 0.266476 0.185065 O\n0.155577 0.437199 0.967200 O\n0.161047 0.066430 0.032752 O\n0.071771 0.603339 0.156340 O\n0.073525 0.895459 0.844991 O\n0.066260 0.644116 0.570741 O\n0.062038 0.858243 0.430177 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.8931418357441268,
"density_atomic": 0.08261854730566631,
"volume": 919.8902967734415,
"volume_molar": 7.289090593326104,
"formula_full": "Li8 V8 P12 O48",
"formula_reduced": "Li2V2(PO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -595.46229229,
"energy_per_atom": -7.835030161710527,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -548.88629229,
"band_gap": 0.8700000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.106000Z",
"spacegroup": 1
},
{
"id": "mp-1180278",
"created_at": "2022-09-04T14:40:43.348709Z",
"structure_string": "Na4 Cl4 O12\n1.0\n8.446760 0.000000 0.000000\n2.835720 7.995247 0.000000\n2.895296 2.002391 7.754081\nNa Cl O\n4 4 12\ndirect\n0.565239 0.956905 0.392930 Na\n0.893535 0.565840 0.458169 Na\n0.446766 0.439840 0.943259 Na\n0.961849 0.890313 0.069387 Na\n0.650691 0.124019 0.051810 Cl\n0.550617 0.642810 0.627499 Cl\n0.129713 0.549396 0.146023 Cl\n0.896245 0.895528 0.397766 Cl\n0.125896 0.757364 0.692647 O\n0.377147 0.853951 0.004699 O\n0.189409 0.130793 0.250965 O\n0.093918 0.883237 0.750012 O\n0.850372 0.508105 0.877525 O\n0.613264 0.455487 0.319648 O\n0.877931 0.248425 0.590301 O\n0.507442 0.371947 0.348149 O\n0.817012 0.617265 0.957595 O\n0.748899 0.191980 0.631030 O\n0.247999 0.094052 0.376523 O\n0.456057 0.822741 0.114063 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Cl",
"O"
],
"chemical_system": "Cl-Na-O",
"density": 1.3500987537299878,
"density_atomic": 0.03819245912861102,
"volume": 523.6635832390654,
"volume_molar": 15.767879045758143,
"formula_full": "Na4 Cl4 O12",
"formula_reduced": "NaClO3",
"formula_anonymous": "ABC3",
"energy": -86.15238143,
"energy_per_atom": -4.3076190715000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.22038143,
"band_gap": 1.2021999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.564000Z",
"spacegroup": 1
},
{
"id": "mp-1043995",
"created_at": "2022-09-04T14:40:38.463722Z",
"structure_string": "La2 Fe2 Sb2 O12\n1.0\n5.620678 0.000000 0.000000\n0.000000 5.600153 0.000000\n0.000000 5.583557 7.892505\nLa Fe Sb O\n2 2 2 12\ndirect\n0.212632 0.741381 0.249982 La\n0.787368 0.741381 0.749982 La\n0.736200 0.001064 0.997206 Fe\n0.263800 0.001064 0.497206 Fe\n0.737787 0.494004 0.502773 Sb\n0.262213 0.494004 0.002773 Sb\n0.232206 0.792637 0.751525 O\n0.020086 0.260126 0.973989 O\n0.011887 0.705259 0.525121 O\n0.988113 0.705259 0.025121 O\n0.979914 0.260126 0.473989 O\n0.767794 0.792637 0.251525 O\n0.744448 0.172755 0.749156 O\n0.536776 0.745270 0.539272 O\n0.539032 0.326918 0.961163 O\n0.460968 0.326918 0.461163 O\n0.463224 0.745270 0.039272 O\n0.255552 0.172755 0.249156 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"La",
"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-La-O-Sb",
"density": 5.5145085562366525,
"density_atomic": 0.07245511349525421,
"volume": 248.4296708910544,
"volume_molar": 8.31154692814669,
"formula_full": "La2 Fe2 Sb2 O12",
"formula_reduced": "LaFeSbO6",
"formula_anonymous": "ABCD6",
"energy": -133.82431269,
"energy_per_atom": -7.434684038333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.06831269,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.929000Z",
"spacegroup": 7
},
{
"id": "mp-778233",
"created_at": "2022-09-04T14:39:17.468915Z",
"structure_string": "Li10 V12 O10 F38\n1.0\n7.446210 0.000000 0.000000\n0.307631 7.669275 0.000000\n2.008004 1.878247 16.138040\nLi V O F\n10 12 10 38\ndirect\n0.679601 0.745160 0.867381 Li\n0.677042 0.961188 0.154174 Li\n0.641567 0.737424 0.527598 Li\n0.880259 0.379777 0.449700 Li\n0.171359 0.869571 0.513925 Li\n0.723340 0.417171 0.174457 Li\n0.228219 0.906647 0.172369 Li\n0.357997 0.297931 0.456968 Li\n0.180696 0.246768 0.864628 Li\n0.179463 0.467005 0.153540 Li\n0.864031 0.836293 0.667376 V\n0.971045 0.508906 0.995007 V\n0.970630 0.999594 0.001979 V\n0.837242 0.331443 0.672625 V\n0.335535 0.833869 0.674245 V\n0.672832 0.643189 0.328293 V\n0.365462 0.337263 0.664893 V\n0.691642 0.162975 0.335389 V\n0.189867 0.665201 0.337942 V\n0.473139 0.009412 0.995048 V\n0.469620 0.500673 0.002342 V\n0.173313 0.136099 0.329028 V\n0.754755 0.558539 0.978149 O\n0.742217 0.968148 0.026646 O\n0.592066 0.375516 0.646849 O\n0.708296 0.426403 0.308971 O\n0.091682 0.873925 0.643798 O\n0.209970 0.925356 0.307254 O\n0.912316 0.134583 0.352793 O\n0.410840 0.625897 0.352893 O\n0.256892 0.057806 0.978264 O\n0.244699 0.468547 0.026322 O\n0.858062 0.756993 0.778874 F\n0.582384 0.964953 0.889403 F\n0.807427 0.888658 0.556148 F\n0.881282 0.585134 0.642433 F\n0.929691 0.701679 0.313471 F\n0.632182 0.905856 0.356737 F\n0.591390 0.785150 0.687444 F\n0.938117 0.514591 0.116992 F\n0.704788 0.584634 0.446362 F\n0.487393 0.584055 0.889390 F\n0.778895 0.359605 0.777155 F\n0.653075 0.736661 0.218691 F\n0.904436 0.308604 0.561509 F\n0.275217 0.862819 0.780448 F\n0.400111 0.805826 0.557440 F\n0.541078 0.264190 0.974491 F\n0.041525 0.764370 0.975569 F\n0.949792 0.250904 0.025396 F\n0.792259 0.078941 0.691690 F\n0.449451 0.750814 0.025971 F\n0.294042 0.582704 0.691466 F\n0.527115 0.435434 0.113096 F\n0.601211 0.203532 0.446189 F\n0.718963 0.152641 0.218347 F\n0.357858 0.257483 0.777264 F\n0.025837 0.937345 0.111961 F\n0.100279 0.703578 0.448415 F\n0.225936 0.652248 0.219314 F\n0.082326 0.465188 0.889796 F\n0.309570 0.399717 0.554627 F\n0.383362 0.083087 0.642051 F\n0.421517 0.217840 0.319943 F\n0.119361 0.409651 0.370852 F\n0.089568 0.287980 0.689940 F\n0.437231 0.014762 0.117290 F\n0.198195 0.098737 0.447938 F\n0.985036 0.081967 0.891270 F\n0.154846 0.250424 0.222897 F\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.8155809840904227,
"density_atomic": 0.0759552262262536,
"volume": 921.5955698885773,
"volume_molar": 7.9285403509449015,
"formula_full": "Li10 V12 O10 F38",
"formula_reduced": "Li5V6O5F19",
"formula_anonymous": "A5B5C6D19",
"energy": -457.18133333,
"energy_per_atom": -6.531161904714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -412.35533333,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.293000Z",
"spacegroup": 1
},
{
"id": "mp-1181719",
"created_at": "2022-09-04T14:46:07.733858Z",
"structure_string": "Na2 Zn8 H12 S2 Cl2 O32\n1.0\n8.425544 0.000000 0.000000\n-4.141084 7.407980 0.000000\n-0.119726 -0.303171 12.380951\nNa Zn H S Cl O\n2 8 12 2 2 32\ndirect\n0.670154 0.313326 0.553374 Na\n0.329846 0.686674 0.446626 Na\n0.407990 0.125968 0.011112 Zn\n0.871522 0.285022 0.004107 Zn\n0.716686 0.587109 0.009358 Zn\n0.592010 0.874032 0.988888 Zn\n0.128478 0.714978 0.995893 Zn\n0.283314 0.412891 0.990642 Zn\n0.000423 0.005098 0.152599 Zn\n0.999577 0.994902 0.847401 Zn\n0.633940 0.092935 0.152655 H\n0.914776 0.527552 0.156696 H\n0.471581 0.385144 0.154047 H\n0.366060 0.907065 0.847345 H\n0.085224 0.472448 0.843304 H\n0.528419 0.614856 0.845953 H\n0.236498 0.914362 0.169632 H\n0.088550 0.322843 0.162612 H\n0.677009 0.767390 0.167135 H\n0.763502 0.085638 0.830368 H\n0.911450 0.677157 0.837388 H\n0.322991 0.232610 0.832865 H\n0.670587 0.339164 0.769249 S\n0.329413 0.660836 0.230751 S\n0.020246 0.046080 0.331841 Cl\n0.979754 0.953920 0.668159 Cl\n0.628900 0.102906 0.074679 O\n0.899293 0.522332 0.078458 O\n0.478387 0.375951 0.075886 O\n0.371100 0.897094 0.925321 O\n0.100707 0.477668 0.921542 O\n0.521613 0.624049 0.924114 O\n0.188801 0.940623 0.102788 O\n0.062379 0.249183 0.094912 O\n0.751573 0.813706 0.101814 O\n0.811199 0.059377 0.897212 O\n0.937621 0.750817 0.905088 O\n0.248427 0.186294 0.898186 O\n0.670905 0.335841 0.891570 O\n0.329095 0.664159 0.108430 O\n0.664911 0.171454 0.724278 O\n0.838877 0.498363 0.731152 O\n0.507446 0.347318 0.728945 O\n0.335089 0.828546 0.275722 O\n0.161123 0.501637 0.268848 O\n0.492554 0.652682 0.271055 O\n0.628554 0.194458 0.318431 O\n0.850291 0.609157 0.344140 O\n0.519857 0.250676 0.301973 O\n0.371446 0.805542 0.681569 O\n0.149709 0.390843 0.655860 O\n0.480143 0.749324 0.698027 O\n0.339424 0.138977 0.503110 O\n0.721879 0.023186 0.479728 O\n0.873151 0.609368 0.442842 O\n0.660576 0.861023 0.496890 O\n0.278121 0.976814 0.520272 O\n0.126849 0.390632 0.557158 O\n",
"nsites": 58,
"nelements": 6,
"elements": [
"Na",
"Zn",
"H",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-H-Na-O-S-Zn",
"density": 2.6395159196250613,
"density_atomic": 0.07505441368912233,
"volume": 772.7726745056962,
"volume_molar": 8.02369969199132,
"formula_full": "Na2 Zn8 H12 S2 Cl2 O32",
"formula_reduced": "NaZn4H6SClO16",
"formula_anonymous": "ABCD4E6F16",
"energy": -303.63288909,
"energy_per_atom": -5.235049811896552,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.64888909,
"band_gap": 0.4931,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.354000Z",
"spacegroup": 2
},
{
"id": "mp-778354",
"created_at": "2022-09-04T14:41:36.707700Z",
"structure_string": "Li11 V6 O5 F19\n1.0\n5.259839 0.000000 0.000000\n-0.075801 5.446348 0.000000\n-0.013181 -2.441854 15.896556\nLi V O F\n11 6 5 19\ndirect\n0.447040 0.493155 0.214436 Li\n0.962264 0.822407 0.769126 Li\n0.504275 0.669272 0.434969 Li\n0.964087 0.499341 0.100417 Li\n0.470496 0.982431 0.897438 Li\n0.039261 0.997902 0.215181 Li\n0.994899 0.141114 0.435271 Li\n0.513762 0.333934 0.769552 Li\n0.514660 0.985346 0.104456 Li\n0.477188 0.273134 0.552270 Li\n0.016371 0.485816 0.893878 Li\n0.023219 0.649303 0.337737 V\n0.475952 0.811204 0.667636 V\n0.509602 0.462032 0.997004 V\n0.010281 0.018496 0.999345 V\n0.478010 0.153825 0.336981 V\n0.011537 0.340441 0.666651 V\n0.200679 0.375537 0.366390 O\n0.328224 0.174510 0.026083 O\n0.309629 0.872699 0.365426 O\n0.825875 0.306726 0.971010 O\n0.312361 0.528748 0.698861 O\n0.689656 0.448336 0.299355 F\n0.112658 0.873325 0.879364 F\n0.402748 0.742543 0.551462 F\n0.110264 0.616965 0.208233 F\n0.611941 0.944123 0.783322 F\n0.609001 0.603460 0.117758 F\n0.855329 0.776448 0.444514 F\n0.171769 0.035094 0.706207 F\n0.188122 0.687785 0.028139 F\n0.667058 0.145054 0.644945 F\n0.813807 0.958227 0.301738 F\n0.119939 0.230948 0.552220 F\n0.369387 0.384717 0.878686 F\n0.874007 0.085058 0.117104 F\n0.374526 0.118597 0.209565 F\n0.867211 0.444535 0.783131 F\n0.640993 0.267042 0.452484 F\n0.684354 0.794159 0.966674 F\n0.816542 0.642356 0.645535 F\n",
"nsites": 41,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.000892627290749,
"density_atomic": 0.09003325962568444,
"volume": 455.3872665552546,
"volume_molar": 6.688795657335081,
"formula_full": "Li11 V6 O5 F19",
"formula_reduced": "Li11V6O5F19",
"formula_anonymous": "A5B6C11D19",
"energy": -259.19073898,
"energy_per_atom": -6.321725340975609,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.77773898,
"band_gap": 0.4456999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.599000Z",
"spacegroup": 1
},
{
"id": "mp-1076055",
"created_at": "2022-09-04T14:41:48.661112Z",
"structure_string": "Sm4 V4 O10\n1.0\n-2.731012 2.905825 7.839409\n2.731012 -2.905825 7.839409\n2.731012 2.905825 -7.839409\nSm V O\n4 4 10\ndirect\n0.876987 0.392243 0.489888 Sm\n0.123013 0.612901 0.515256 Sm\n0.402355 0.892243 0.515256 Sm\n0.597645 0.112901 0.489888 Sm\n0.000000 0.981965 0.981965 V\n0.500000 0.481965 0.981965 V\n0.802068 0.783129 0.085197 V\n0.197932 0.283129 0.981061 V\n0.769292 0.778198 0.483095 O\n0.230708 0.713803 0.008906 O\n0.795104 0.278198 0.008906 O\n0.204896 0.213803 0.483095 O\n0.770989 0.812326 0.852653 O\n0.229011 0.081664 0.041337 O\n0.459673 0.312326 0.041337 O\n0.540327 0.581664 0.852653 O\n0.842168 0.179771 0.521938 O\n0.157832 0.679771 0.337603 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Sm",
"V",
"O"
],
"chemical_system": "O-Sm-V",
"density": 6.4406549338837165,
"density_atomic": 0.07233294146426861,
"volume": 248.8492744193423,
"volume_molar": 8.325585325428593,
"formula_full": "Sm4 V4 O10",
"formula_reduced": "Sm2V2O5",
"formula_anonymous": "A2B2C5",
"energy": -156.15532245999998,
"energy_per_atom": -8.675295692222221,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.48532246,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.192000Z",
"spacegroup": 46
}
]
}