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=-volume_molar&page=11503",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume_molar&page=11501",
"results": [
{
"id": "mp-1199371",
"created_at": "2022-09-04T14:47:23.755632Z",
"structure_string": "Ga4 P8 H60 C20 N8 O32\n1.0\n15.468246 0.000000 0.000000\n0.000000 9.099018 0.000000\n0.000000 8.980658 9.200829\nGa P H C N O\n4 8 60 20 8 32\ndirect\n0.995709 0.264388 0.244151 Ga\n0.504291 0.264388 0.744151 Ga\n0.004291 0.735612 0.755849 Ga\n0.495709 0.735612 0.255849 Ga\n0.912461 0.847426 0.497023 P\n0.587539 0.847426 0.997023 P\n0.087539 0.152574 0.502977 P\n0.412461 0.152574 0.002977 P\n0.891973 0.661715 0.995643 P\n0.608027 0.661715 0.495643 P\n0.108027 0.338285 0.004357 P\n0.391973 0.338285 0.504357 P\n0.797730 0.712702 0.487479 H\n0.702270 0.712702 0.987479 H\n0.202270 0.287298 0.512521 H\n0.297730 0.287298 0.012521 H\n0.810772 0.131068 0.486482 H\n0.689228 0.131068 0.986482 H\n0.189228 0.868932 0.513518 H\n0.310772 0.868932 0.013518 H\n0.676065 0.459925 0.350416 H\n0.823935 0.459925 0.850416 H\n0.323935 0.540075 0.649584 H\n0.176065 0.540075 0.149584 H\n0.758650 0.455427 0.255360 H\n0.741350 0.455427 0.755360 H\n0.241350 0.544573 0.744640 H\n0.258650 0.544573 0.244640 H\n0.620035 0.314355 0.255333 H\n0.879965 0.314355 0.755333 H\n0.379965 0.685645 0.744667 H\n0.120035 0.685645 0.244667 H\n0.704797 0.126762 0.346649 H\n0.795203 0.126762 0.846649 H\n0.295203 0.873238 0.653351 H\n0.204797 0.873238 0.153351 H\n0.581730 0.962846 0.486161 H\n0.918270 0.962846 0.986161 H\n0.418270 0.037154 0.513839 H\n0.081730 0.037154 0.013839 H\n0.557421 0.148835 0.485747 H\n0.942579 0.148835 0.985747 H\n0.442579 0.851165 0.514253 H\n0.057421 0.851165 0.014253 H\n0.704724 0.854540 0.625195 H\n0.795276 0.854540 0.125195 H\n0.295276 0.145460 0.374805 H\n0.204724 0.145460 0.874805 H\n0.619228 0.866576 0.713383 H\n0.880772 0.866576 0.213383 H\n0.380772 0.133424 0.286617 H\n0.119228 0.133424 0.786617 H\n0.758408 0.008168 0.711987 H\n0.741592 0.008168 0.211987 H\n0.241592 0.991832 0.288013 H\n0.258408 0.991832 0.788013 H\n0.676136 0.200910 0.615347 H\n0.823864 0.200910 0.115347 H\n0.323864 0.799090 0.384653 H\n0.176136 0.799090 0.884653 H\n0.870164 0.266307 0.579396 H\n0.629836 0.266307 0.079396 H\n0.129836 0.733693 0.420604 H\n0.370164 0.733693 0.920604 H\n0.790209 0.467493 0.479267 H\n0.709791 0.467493 0.979267 H\n0.209791 0.532507 0.520733 H\n0.290209 0.532507 0.020733 H\n0.871377 0.452829 0.386113 H\n0.628623 0.452829 0.886113 H\n0.128623 0.547171 0.613887 H\n0.371377 0.547171 0.113887 H\n0.716183 0.359583 0.350879 C\n0.783817 0.359583 0.850879 C\n0.283817 0.640417 0.649121 C\n0.216183 0.640417 0.149121 C\n0.662755 0.220266 0.350333 C\n0.837245 0.220266 0.850333 C\n0.337245 0.779734 0.649667 C\n0.162755 0.779734 0.149667 C\n0.662525 0.957294 0.619153 C\n0.837475 0.957294 0.119153 C\n0.337475 0.042706 0.380847 C\n0.162525 0.042706 0.880847 C\n0.716081 0.099991 0.616226 C\n0.783919 0.099991 0.116226 C\n0.283919 0.900009 0.383774 C\n0.216081 0.900009 0.883774 C\n0.829627 0.365009 0.481924 C\n0.670373 0.365009 0.981924 C\n0.170373 0.634991 0.518076 C\n0.329627 0.634991 0.018076 C\n0.771879 0.233578 0.483502 N\n0.728121 0.233578 0.983502 N\n0.228121 0.766422 0.516498 N\n0.271879 0.766422 0.016498 N\n0.609062 0.073645 0.484701 N\n0.890938 0.073645 0.984701 N\n0.390938 0.926355 0.515299 N\n0.109062 0.926355 0.015299 N\n0.848843 0.962959 0.506674 O\n0.651157 0.962959 0.006674 O\n0.151157 0.037041 0.493326 O\n0.348843 0.037041 0.993326 O\n0.864402 0.699586 0.491502 O\n0.635598 0.699586 0.991502 O\n0.135598 0.300414 0.508498 O\n0.364402 0.300414 0.008498 O\n0.969820 0.989688 0.356992 O\n0.530180 0.989688 0.856992 O\n0.030180 0.010312 0.643008 O\n0.469820 0.010312 0.143008 O\n0.973771 0.704006 0.632115 O\n0.526229 0.704006 0.132115 O\n0.026229 0.295994 0.367885 O\n0.473771 0.295994 0.867885 O\n0.799567 0.731406 0.979113 O\n0.700433 0.731406 0.479113 O\n0.200433 0.268594 0.020887 O\n0.299567 0.268594 0.520887 O\n0.957936 0.790998 0.993597 O\n0.542064 0.790998 0.493597 O\n0.042064 0.209002 0.006403 O\n0.457936 0.209002 0.506403 O\n0.899174 0.426204 0.143430 O\n0.600826 0.426204 0.643430 O\n0.100826 0.573796 0.856570 O\n0.399174 0.573796 0.356570 O\n0.911634 0.668685 0.871479 O\n0.588366 0.668685 0.371479 O\n0.088366 0.331315 0.128521 O\n0.411634 0.331315 0.628521 O\n",
"nsites": 132,
"nelements": 6,
"elements": [
"Ga",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Ga-H-N-O-P",
"density": 1.861125784201188,
"density_atomic": 0.10193219525591661,
"volume": 1294.9784871069783,
"volume_molar": 5.907986917068232,
"formula_full": "Ga4 P8 H60 C20 N8 O32",
"formula_reduced": "GaP2H15C5(NO4)2",
"formula_anonymous": "AB2C2D5E8F15",
"energy": -806.77140055,
"energy_per_atom": -6.111904549621212,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -781.89940055,
"band_gap": 4.5686,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001259,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.563000Z",
"spacegroup": 14
},
{
"id": "mp-1222163",
"created_at": "2022-09-04T14:42:20.932009Z",
"structure_string": "Mg16 Fe4 O20\n1.0\n2.139985 2.141242 -4.260931\n2.140533 2.141849 4.261504\n12.890470 -8.615311 0.000209\nMg Fe O\n16 4 20\ndirect\n0.198979 0.198979 0.601938 Mg\n0.698863 0.698853 0.602064 Mg\n0.449884 0.949202 0.100974 Mg\n0.949211 0.449873 0.100982 Mg\n0.050782 0.550129 0.899021 Mg\n0.550133 0.050782 0.899024 Mg\n0.301149 0.301152 0.397919 Mg\n0.800998 0.801002 0.398079 Mg\n0.149536 0.649508 0.701039 Mg\n0.649544 0.149560 0.700985 Mg\n0.399449 0.399442 0.200414 Mg\n0.899045 0.899036 0.201500 Mg\n0.100949 0.100942 0.798502 Mg\n0.600557 0.600552 0.799586 Mg\n0.350489 0.850455 0.298960 Mg\n0.850436 0.350450 0.299015 Mg\n0.249940 0.750030 0.499998 Fe\n0.499987 0.500020 0.999995 Fe\n0.749916 0.250025 0.500006 Fe\n0.000128 0.000101 0.000006 Fe\n0.500374 0.499605 0.500002 O\n0.999615 0.000393 0.499995 O\n0.744240 0.255776 0.000004 O\n0.255763 0.744213 0.999998 O\n0.350626 0.849330 0.800398 O\n0.849322 0.350606 0.800398 O\n0.599858 0.599715 0.300448 O\n0.099686 0.099813 0.300320 O\n0.900175 0.900300 0.699678 O\n0.400286 0.400143 0.699551 O\n0.150669 0.649372 0.199599 O\n0.649387 0.150666 0.199602 O\n0.807158 0.807147 0.895704 O\n0.299001 0.299010 0.895234 O\n0.052875 0.552884 0.394953 O\n0.552201 0.052199 0.394955 O\n0.447091 0.947137 0.605046 O\n0.947837 0.447761 0.605041 O\n0.701006 0.700987 0.104765 O\n0.192857 0.192850 0.104303 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 3.944926061148853,
"density_atomic": 0.1019338203406846,
"volume": 392.4114672275743,
"volume_molar": 5.907892728706448,
"formula_full": "Mg16 Fe4 O20",
"formula_reduced": "Mg4FeO5",
"formula_anonymous": "AB4C5",
"energy": -267.80253245,
"energy_per_atom": -6.69506331125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.03853245,
"band_gap": 3.2858,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0026973,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.313000Z",
"spacegroup": 71
},
{
"id": "mp-30981",
"created_at": "2022-09-04T14:45:24.756542Z",
"structure_string": "Te4 H24 O24\n1.0\n9.440440 0.000000 0.000000\n0.000000 6.542521 0.000000\n0.000000 1.465326 8.259370\nTe H O\n4 24 24\ndirect\n0.500000 0.500000 0.000000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.833664 0.707537 0.303650 H\n0.333664 0.292463 0.196350 H\n0.166336 0.292463 0.696350 H\n0.666336 0.707537 0.803650 H\n0.463762 0.314258 0.762695 H\n0.963762 0.685742 0.737305 H\n0.701037 0.245738 0.012847 H\n0.201037 0.754262 0.487153 H\n0.298963 0.754262 0.987153 H\n0.798963 0.245738 0.512847 H\n0.593275 0.350749 0.372590 H\n0.093275 0.649251 0.127410 H\n0.406725 0.649251 0.627410 H\n0.906725 0.350749 0.872590 H\n0.569936 0.041605 0.206093 H\n0.069936 0.958395 0.293907 H\n0.430064 0.958395 0.793907 H\n0.930064 0.041605 0.706093 H\n0.785473 0.768667 0.030343 H\n0.285473 0.231333 0.469657 H\n0.214527 0.231333 0.969657 H\n0.714527 0.768667 0.530343 H\n0.536238 0.685742 0.237305 H\n0.036238 0.314258 0.262695 H\n0.674524 0.643365 0.921205 O\n0.174524 0.356635 0.578795 O\n0.325476 0.356635 0.078795 O\n0.825476 0.643365 0.421205 O\n0.048931 0.460723 0.281890 O\n0.548931 0.539277 0.218110 O\n0.598321 0.234046 0.046479 O\n0.098321 0.765954 0.453521 O\n0.401679 0.765954 0.953521 O\n0.901679 0.234046 0.546479 O\n0.872593 0.238627 0.961908 O\n0.372593 0.761373 0.538092 O\n0.127407 0.761373 0.038092 O\n0.627407 0.238627 0.461908 O\n0.547811 0.919761 0.293430 O\n0.047811 0.080239 0.206570 O\n0.452189 0.080239 0.706570 O\n0.952189 0.919761 0.793430 O\n0.655557 0.834410 0.607690 O\n0.155557 0.165590 0.892310 O\n0.344443 0.165590 0.392310 O\n0.844443 0.834410 0.107690 O\n0.951069 0.539277 0.718110 O\n0.451069 0.460723 0.781890 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Te",
"H",
"O"
],
"chemical_system": "H-O-Te",
"density": 2.990060555008617,
"density_atomic": 0.10193399843614837,
"volume": 510.1340161062444,
"volume_molar": 5.907882406645983,
"formula_full": "Te4 H24 O24",
"formula_reduced": "Te(HO)6",
"formula_anonymous": "AB6C6",
"energy": -280.81043588,
"energy_per_atom": -5.40020069,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.32243588,
"band_gap": 3.0698,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002936,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.768000Z",
"spacegroup": 14
},
{
"id": "mp-1274433",
"created_at": "2022-09-04T14:47:14.700315Z",
"structure_string": "Li2 V6 O8\n1.0\n-0.000101 -0.000018 -4.333159\n6.340520 -4.201787 -2.166453\n-2.165695 -4.277815 2.166510\nLi V O\n2 6 8\ndirect\n0.999994 0.000004 0.000012 Li\n0.500006 0.499996 0.499988 Li\n0.750000 0.750000 0.250000 V\n0.631307 0.117658 0.380227 V\n0.868693 0.382342 0.119773 V\n0.250000 0.250000 0.750000 V\n0.131301 0.617658 0.880225 V\n0.368700 0.882342 0.619775 V\n0.500060 0.000007 0.000005 O\n0.999940 0.499993 0.499995 O\n0.750000 0.250000 0.750000 O\n0.250000 0.750000 0.250000 O\n0.620322 0.633419 0.874024 O\n0.120325 0.133432 0.374020 O\n0.379674 0.366568 0.125980 O\n0.879679 0.866581 0.625976 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 4.734439963579014,
"density_atomic": 0.10193446154542925,
"volume": 156.96359952683187,
"volume_molar": 5.907855565917818,
"formula_full": "Li2 V6 O8",
"formula_reduced": "LiV3O4",
"formula_anonymous": "AB3C4",
"energy": -134.46163006,
"energy_per_atom": -8.40385187875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.76563006,
"band_gap": 0.0165999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.275000Z",
"spacegroup": 12
},
{
"id": "mp-770566",
"created_at": "2022-09-04T14:41:21.440834Z",
"structure_string": "Be4 Fe8 O16\n1.0\n4.649808 0.000000 0.000000\n0.000000 5.872374 0.000000\n0.000000 0.000000 10.059760\nBe Fe O\n4 8 16\ndirect\n0.572385 0.750000 0.092307 Be\n0.927615 0.750000 0.592307 Be\n0.072385 0.250000 0.407693 Be\n0.427615 0.250000 0.907693 Be\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.509749 0.250000 0.227009 Fe\n0.990251 0.250000 0.727009 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.009749 0.750000 0.272991 Fe\n0.490251 0.750000 0.772991 Fe\n0.731684 0.750000 0.939910 O\n0.734893 0.525879 0.162656 O\n0.734893 0.974121 0.162656 O\n0.728267 0.250000 0.408340 O\n0.771733 0.250000 0.908340 O\n0.765107 0.525879 0.662656 O\n0.765107 0.974121 0.662656 O\n0.768316 0.750000 0.439910 O\n0.231684 0.250000 0.560090 O\n0.234893 0.025879 0.337344 O\n0.234893 0.474121 0.337344 O\n0.228267 0.750000 0.091660 O\n0.271733 0.750000 0.591660 O\n0.265107 0.025879 0.837344 O\n0.265107 0.474121 0.837344 O\n0.268316 0.250000 0.060090 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Be",
"Fe",
"O"
],
"chemical_system": "Be-Fe-O",
"density": 4.466209843724593,
"density_atomic": 0.10193461433718036,
"volume": 274.68588743938653,
"volume_molar": 5.907846710519649,
"formula_full": "Be4 Fe8 O16",
"formula_reduced": "Be(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -219.44208828,
"energy_per_atom": -7.837217438571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.40208828,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 39.9983531,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.927000Z",
"spacegroup": 62
},
{
"id": "mp-1034659",
"created_at": "2022-09-04T14:45:10.447253Z",
"structure_string": "Na1 Mg14 Si1 O16\n1.0\n8.543101 0.000000 -0.000000\n-0.000000 8.543101 -0.000000\n-0.000000 0.000000 4.301251\nNa Mg Si O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.000000 Mg\n0.500000 -0.000000 0.000000 Mg\n0.000000 0.253219 0.500000 Mg\n0.000000 0.746781 0.500000 Mg\n0.500000 0.254808 0.500000 Mg\n0.500000 0.745192 0.500000 Mg\n0.253219 -0.000000 0.500000 Mg\n0.254808 0.500000 0.500000 Mg\n0.746781 -0.000000 0.500000 Mg\n0.745192 0.500000 0.500000 Mg\n0.255461 0.255461 0.000000 Mg\n0.255461 0.744539 0.000000 Mg\n0.744539 0.255461 -0.000000 Mg\n0.744539 0.744539 0.000000 Mg\n0.000000 -0.000000 0.000000 Si\n0.233754 -0.000000 0.000000 O\n0.233372 0.500000 0.000000 O\n0.766246 -0.000000 -0.000000 O\n0.766628 0.500000 -0.000000 O\n0.248430 0.248430 0.500000 O\n0.248430 0.751570 0.500000 O\n0.751570 0.248430 0.500000 O\n0.751570 0.751570 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.233754 -0.000000 O\n0.000000 0.766246 0.000000 O\n0.500000 0.233372 -0.000000 O\n0.500000 0.766628 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-Na-O-Si",
"density": 3.424149889307542,
"density_atomic": 0.10193518375063709,
"volume": 313.9249748966092,
"volume_molar": 5.907813709083898,
"formula_full": "Na1 Mg14 Si1 O16",
"formula_reduced": "NaMg14SiO16",
"formula_anonymous": "ABC14D16",
"energy": -199.8694668,
"energy_per_atom": -6.2459208375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.8774668,
"band_gap": 4.0808,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3316614,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.960000Z",
"spacegroup": 123
},
{
"id": "mp-753312",
"created_at": "2022-09-04T14:44:16.914606Z",
"structure_string": "Co6 O10 F2\n1.0\n2.887959 0.000000 0.000000\n0.000000 4.516606 0.000000\n0.000000 0.000000 13.537657\nCo O F\n6 10 2\ndirect\n0.000000 0.720394 0.000446 Co\n0.000000 0.777186 0.341517 Co\n0.000000 0.784662 0.658033 Co\n0.500000 0.215338 0.158033 Co\n0.500000 0.279606 0.500446 Co\n0.500000 0.222814 0.841517 Co\n0.500000 0.944086 0.270669 O\n0.500000 0.906220 0.938945 O\n0.500000 0.985087 0.596139 O\n0.000000 0.055914 0.770669 O\n0.000000 0.014913 0.096139 O\n0.000000 0.093780 0.438945 O\n0.000000 0.469590 0.562512 O\n0.000000 0.419959 0.901347 O\n0.500000 0.530410 0.062512 O\n0.500000 0.580041 0.401347 O\n0.000000 0.438100 0.230695 F\n0.500000 0.561900 0.730695 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 5.187029598805287,
"density_atomic": 0.1019355729647663,
"volume": 176.58212414444998,
"volume_molar": 5.9077911516537345,
"formula_full": "Co6 O10 F2",
"formula_reduced": "Co3O5F",
"formula_anonymous": "AB3C5",
"energy": -117.48342002,
"energy_per_atom": -6.5268566677777775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.86142002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.5268053,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.138000Z",
"spacegroup": 31
},
{
"id": "mp-1034443",
"created_at": "2022-09-04T14:43:52.118784Z",
"structure_string": "Mg14 Ti1 V1 O16\n1.0\n8.574605 0.000000 0.000000\n0.000000 8.574605 0.000000\n0.000000 0.000000 4.269594\nMg Ti V O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.250397 0.500000 Mg\n0.000000 0.749603 0.500000 Mg\n0.500000 0.247163 0.500000 Mg\n0.500000 0.752837 0.500000 Mg\n0.250397 0.000000 0.500000 Mg\n0.247163 0.500000 0.500000 Mg\n0.749603 0.000000 0.500000 Mg\n0.752837 0.500000 0.500000 Mg\n0.249773 0.249773 0.000000 Mg\n0.249773 0.750227 0.000000 Mg\n0.750227 0.249773 0.000000 Mg\n0.750227 0.750227 0.000000 Mg\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 V\n0.253963 0.000000 0.000000 O\n0.243163 0.500000 0.000000 O\n0.746037 0.000000 0.000000 O\n0.756837 0.500000 0.000000 O\n0.250111 0.250111 0.500000 O\n0.250111 0.749889 0.500000 O\n0.749889 0.250111 0.500000 O\n0.749889 0.749889 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.253963 0.000000 O\n0.000000 0.746037 0.000000 O\n0.500000 0.243163 0.000000 O\n0.500000 0.756837 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"V",
"O"
],
"chemical_system": "Mg-O-Ti-V",
"density": 3.6767333063295102,
"density_atomic": 0.1019377757357787,
"volume": 313.9169926852589,
"volume_molar": 5.907663490332873,
"formula_full": "Mg14 Ti1 V1 O16",
"formula_reduced": "Mg14TiVO16",
"formula_anonymous": "ABC14D16",
"energy": -212.19204135,
"energy_per_atom": -6.6310012921875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.50004135,
"band_gap": 1.6288,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.777000Z",
"spacegroup": 123
},
{
"id": "mp-1036133",
"created_at": "2022-09-04T14:44:58.315568Z",
"structure_string": "Na1 Mg14 Mn1 O16\n1.0\n4.302950 0.000000 0.000000\n0.000000 8.496760 0.000000\n0.000000 0.000000 8.585929\nNa Mg Mn O\n1 14 1 16\ndirect\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.744072 0.000000 Mg\n0.500000 0.255928 0.000000 Mg\n0.500000 0.748033 0.500000 Mg\n0.500000 0.251967 0.500000 Mg\n0.500000 0.000000 0.748392 Mg\n0.500000 0.500000 0.752590 Mg\n0.500000 0.000000 0.251608 Mg\n0.500000 0.500000 0.247410 Mg\n0.000000 0.745963 0.747509 Mg\n0.000000 0.254037 0.747509 Mg\n0.000000 0.745963 0.252491 Mg\n0.000000 0.254037 0.252491 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.751475 O\n0.000000 0.500000 0.736981 O\n0.000000 0.000000 0.248525 O\n0.000000 0.500000 0.263019 O\n0.500000 0.751609 0.751411 O\n0.500000 0.248391 0.751411 O\n0.500000 0.751609 0.248589 O\n0.500000 0.248391 0.248589 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.773255 0.000000 O\n0.000000 0.226745 0.000000 O\n0.000000 0.754562 0.500000 O\n0.000000 0.245438 0.500000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-Na-O",
"density": 3.566344641629207,
"density_atomic": 0.10193962567997131,
"volume": 313.9112958925376,
"volume_molar": 5.907556281308973,
"formula_full": "Na1 Mg14 Mn1 O16",
"formula_reduced": "NaMg14MnO16",
"formula_anonymous": "ABC14D16",
"energy": -204.73578238,
"energy_per_atom": -6.397993199375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.07578238,
"band_gap": 0.9006999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.006081,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.403000Z",
"spacegroup": 47
},
{
"id": "mp-1038159",
"created_at": "2022-09-04T14:43:20.286645Z",
"structure_string": "Ca1 Mg30 Cu1 O32\n1.0\n8.534160 0.000000 0.000000\n0.000000 8.534160 0.000000\n0.000000 0.000000 8.620156\nCa Mg Cu O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.253761 0.253761 0.000000 Mg\n0.253761 0.746239 0.000000 Mg\n0.746239 0.253761 0.000000 Mg\n0.746239 0.746239 0.000000 Mg\n0.250575 0.250575 0.500000 Mg\n0.250575 0.749425 0.500000 Mg\n0.749425 0.250575 0.500000 Mg\n0.749425 0.749425 0.500000 Mg\n0.000000 0.253512 0.253500 Mg\n0.000000 0.746488 0.253500 Mg\n0.500000 0.252948 0.251793 Mg\n0.500000 0.747052 0.251793 Mg\n0.000000 0.253512 0.746500 Mg\n0.000000 0.746488 0.746500 Mg\n0.500000 0.252948 0.748207 Mg\n0.500000 0.747052 0.748207 Mg\n0.253512 0.000000 0.253500 Mg\n0.252948 0.500000 0.251793 Mg\n0.746488 0.000000 0.253500 Mg\n0.747052 0.500000 0.251793 Mg\n0.253512 0.000000 0.746500 Mg\n0.252948 0.500000 0.748207 Mg\n0.746488 0.000000 0.746500 Mg\n0.747052 0.500000 0.748207 Mg\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.261926 O\n0.000000 0.500000 0.250686 O\n0.500000 0.000000 0.250686 O\n0.500000 0.500000 0.264996 O\n0.000000 0.000000 0.738074 O\n0.000000 0.500000 0.749314 O\n0.500000 0.000000 0.749314 O\n0.500000 0.500000 0.735004 O\n0.250296 0.250296 0.249498 O\n0.250296 0.749704 0.249498 O\n0.749704 0.250296 0.249498 O\n0.749704 0.749704 0.249498 O\n0.250296 0.250296 0.750502 O\n0.250296 0.749704 0.750502 O\n0.749704 0.250296 0.750502 O\n0.749704 0.749704 0.750502 O\n0.000000 0.263162 0.000000 O\n0.000000 0.736838 0.000000 O\n0.500000 0.255252 0.000000 O\n0.500000 0.744748 0.000000 O\n0.000000 0.251931 0.500000 O\n0.000000 0.748069 0.500000 O\n0.500000 0.247991 0.500000 O\n0.500000 0.752009 0.500000 O\n0.263162 0.000000 0.000000 O\n0.255252 0.500000 0.000000 O\n0.736838 0.000000 0.000000 O\n0.744748 0.500000 0.000000 O\n0.251931 0.000000 0.500000 O\n0.247991 0.500000 0.500000 O\n0.748069 0.000000 0.500000 O\n0.752009 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Cu",
"O"
],
"chemical_system": "Ca-Cu-Mg-O",
"density": 3.556767799416104,
"density_atomic": 0.10193968492633476,
"volume": 627.8222269006293,
"volume_molar": 5.907552847894139,
"formula_full": "Ca1 Mg30 Cu1 O32",
"formula_reduced": "CaMg30CuO32",
"formula_anonymous": "ABC30D32",
"energy": -402.57819797,
"energy_per_atom": -6.29028434328125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.59419797,
"band_gap": 0.3233999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0062491,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.097000Z",
"spacegroup": 123
},
{
"id": "mp-755504",
"created_at": "2022-09-04T14:40:58.106978Z",
"structure_string": "Li6 Mn2 O2 F6\n1.0\n1.534651 4.971679 0.000000\n-1.534651 4.971679 0.000000\n0.000000 1.976922 10.285641\nLi Mn O F\n6 2 2 6\ndirect\n0.249835 0.249835 0.886103 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.750165 0.750165 0.113897 Li\n0.001221 0.001221 0.251221 Li\n0.998779 0.998779 0.748779 Li\n0.256572 0.256572 0.379892 Mn\n0.743428 0.743428 0.620108 Mn\n0.119841 0.119841 0.567569 O\n0.880159 0.880159 0.432431 O\n0.126155 0.126155 0.059441 F\n0.375977 0.375977 0.174204 F\n0.369926 0.369926 0.709773 F\n0.873845 0.873845 0.940559 F\n0.624023 0.624023 0.825796 F\n0.630074 0.630074 0.290227 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.1475925720817957,
"density_atomic": 0.10194030247375914,
"volume": 156.9546058990616,
"volume_molar": 5.907517060340471,
"formula_full": "Li6 Mn2 O2 F6",
"formula_reduced": "Li3MnOF3",
"formula_anonymous": "ABC3D3",
"energy": -95.48738949,
"energy_per_atom": -5.967961843125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.00538949,
"band_gap": 2.1946000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0010157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.803000Z",
"spacegroup": 12
},
{
"id": "mp-754963",
"created_at": "2022-09-04T14:45:20.064723Z",
"structure_string": "Li4 Mn3 Cr2 O10\n1.0\n5.123865 -0.058729 0.052979\n-0.915001 5.146078 -0.029387\n-1.685006 -2.809606 7.076533\nLi Mn Cr O\n4 3 2 10\ndirect\n0.220324 0.953715 0.441742 Li\n0.503149 0.489246 0.509527 Li\n0.609454 0.723242 0.228352 Li\n0.793182 0.082354 0.591206 Li\n0.999735 0.498271 0.995854 Mn\n0.693582 0.887850 0.893793 Mn\n0.304380 0.109059 0.102103 Mn\n0.106216 0.696827 0.690028 Cr\n0.896232 0.303499 0.304782 Cr\n0.033204 0.068521 0.856833 O\n0.344623 0.738625 0.953684 O\n0.118776 0.318349 0.540771 O\n0.231524 0.467376 0.221508 O\n0.469547 0.870403 0.664778 O\n0.537528 0.114237 0.331931 O\n0.778187 0.537613 0.772023 O\n0.873948 0.686119 0.450266 O\n0.674575 0.273415 0.044499 O\n0.924586 0.907710 0.136850 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 4.067682651395981,
"density_atomic": 0.10194116291222291,
"volume": 186.38202132694985,
"volume_molar": 5.9074671977063895,
"formula_full": "Li4 Mn3 Cr2 O10",
"formula_reduced": "Li4Mn3Cr2O10",
"formula_anonymous": "A2B3C4D10",
"energy": -144.9938131,
"energy_per_atom": -7.6312533210526325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.1218131,
"band_gap": 0.3176000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.0000912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.841000Z",
"spacegroup": 1
}
]
}