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=nelements&page=11525",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=11523",
"results": [
{
"id": "mp-722563",
"created_at": "2022-09-04T14:43:19.156233Z",
"structure_string": "C8 Se4 N4 Cl4 O8\n1.0\n11.499889 0.000000 0.000000\n0.000000 7.685987 0.000000\n0.000000 2.709433 7.485245\nC Se N Cl O\n8 4 4 4 8\ndirect\n0.631182 0.422349 0.218777 C\n0.131182 0.577651 0.281223 C\n0.368818 0.577651 0.781223 C\n0.868818 0.422349 0.718777 C\n0.652988 0.606596 0.217927 C\n0.152988 0.393404 0.282073 C\n0.347012 0.393404 0.782073 C\n0.847012 0.606596 0.717927 C\n0.566162 0.194929 0.439375 Se\n0.066162 0.805071 0.060625 Se\n0.433838 0.805071 0.560625 Se\n0.933838 0.194929 0.939375 Se\n0.671379 0.756444 0.216165 N\n0.171379 0.243556 0.283834 N\n0.328621 0.243556 0.783834 N\n0.828621 0.756444 0.716166 N\n0.867091 0.140104 0.220521 Cl\n0.367091 0.859896 0.279479 Cl\n0.132909 0.859896 0.779479 Cl\n0.632909 0.140104 0.720521 Cl\n0.624293 0.372564 0.090796 O\n0.124293 0.627436 0.409204 O\n0.375707 0.627436 0.909204 O\n0.875707 0.372564 0.590796 O\n0.436137 0.285606 0.439705 O\n0.936137 0.714394 0.060295 O\n0.563863 0.714394 0.560295 O\n0.063863 0.285606 0.939705 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"C",
"Se",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-N-O-Se",
"density": 1.851674530806212,
"density_atomic": 0.04232127250694058,
"volume": 661.6058152648428,
"volume_molar": 14.229583382712287,
"formula_full": "C8 Se4 N4 Cl4 O8",
"formula_reduced": "C2SeNClO2",
"formula_anonymous": "ABCD2E2",
"energy": -176.31244550999998,
"energy_per_atom": -6.296873053928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.91644551,
"band_gap": 0.8241999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013233,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.379000Z",
"spacegroup": 14
},
{
"id": "mp-707517",
"created_at": "2022-09-04T14:43:39.012801Z",
"structure_string": "Rb4 U4 P8 H32 O44\n1.0\n10.738102 0.000000 0.000000\n0.000000 9.106789 0.000000\n0.000000 5.004428 12.705038\nRb U P H O\n4 4 8 32 44\ndirect\n0.548461 0.291818 0.821217 Rb\n0.951539 0.291818 0.321217 Rb\n0.451539 0.708182 0.178783 Rb\n0.048461 0.708182 0.678783 Rb\n0.697976 0.046118 0.651188 U\n0.802024 0.046118 0.151188 U\n0.302024 0.953882 0.348812 U\n0.197976 0.953882 0.848812 U\n0.870934 0.043877 0.885807 P\n0.629066 0.043877 0.385807 P\n0.129066 0.956123 0.114193 P\n0.370934 0.956123 0.614193 P\n0.523116 0.789335 0.892221 P\n0.976884 0.789335 0.392221 P\n0.476884 0.210665 0.107779 P\n0.023116 0.210665 0.607779 P\n0.835268 0.520507 0.865961 H\n0.664732 0.520507 0.365961 H\n0.164732 0.479493 0.134039 H\n0.335268 0.479493 0.634039 H\n0.855473 0.417530 0.985517 H\n0.644527 0.417530 0.485517 H\n0.144527 0.582470 0.014483 H\n0.355473 0.582470 0.514483 H\n0.760020 0.571427 0.686144 H\n0.739980 0.571427 0.186144 H\n0.239980 0.428573 0.313856 H\n0.260020 0.428573 0.813856 H\n0.825678 0.406866 0.724001 H\n0.674322 0.406866 0.224001 H\n0.174322 0.593134 0.275999 H\n0.325678 0.593134 0.775999 H\n0.614185 0.609977 0.553942 H\n0.885815 0.609977 0.053942 H\n0.385815 0.390023 0.446058 H\n0.114185 0.390023 0.946058 H\n0.566123 0.710965 0.619316 H\n0.933877 0.710965 0.119316 H\n0.433877 0.289035 0.380684 H\n0.066123 0.289035 0.880684 H\n0.855800 0.879205 0.918090 H\n0.644200 0.879205 0.418090 H\n0.144200 0.120795 0.081910 H\n0.355800 0.120795 0.581910 H\n0.514427 0.679444 0.841904 H\n0.985573 0.679444 0.341904 H\n0.485573 0.320556 0.158096 H\n0.014427 0.320556 0.658096 H\n0.780696 0.861283 0.683825 O\n0.719304 0.861283 0.183825 O\n0.219304 0.138717 0.316175 O\n0.280696 0.138717 0.816175 O\n0.614078 0.231364 0.622317 O\n0.885922 0.231364 0.122317 O\n0.385922 0.768636 0.377683 O\n0.114078 0.768636 0.877683 O\n0.590022 0.937321 0.816826 O\n0.909978 0.937321 0.316826 O\n0.409978 0.062679 0.183174 O\n0.090022 0.062679 0.683174 O\n0.802415 0.122845 0.780062 O\n0.697585 0.122845 0.280062 O\n0.197585 0.877155 0.219938 O\n0.302415 0.877155 0.719938 O\n0.686233 0.098444 0.469807 O\n0.813767 0.098444 0.969807 O\n0.313767 0.901556 0.530193 O\n0.186233 0.901556 0.030193 O\n0.889711 0.171176 0.583584 O\n0.610289 0.171176 0.083584 O\n0.110289 0.828824 0.416416 O\n0.389711 0.828824 0.916416 O\n0.591563 0.716943 0.997034 O\n0.908437 0.716943 0.497034 O\n0.408437 0.283057 0.002966 O\n0.091563 0.283057 0.502966 O\n0.512199 0.918532 0.627230 O\n0.987801 0.918532 0.127230 O\n0.487801 0.081468 0.372770 O\n0.012199 0.081468 0.872770 O\n0.836862 0.524678 0.937321 O\n0.663138 0.524678 0.437321 O\n0.163138 0.475322 0.062679 O\n0.336862 0.475322 0.562679 O\n0.826560 0.507931 0.733501 O\n0.673440 0.507931 0.233501 O\n0.173440 0.492069 0.266499 O\n0.326560 0.492069 0.766499 O\n0.605683 0.610760 0.625439 O\n0.894317 0.610760 0.125439 O\n0.394317 0.389240 0.374561 O\n0.105683 0.389240 0.874561 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
"Rb",
"U",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Rb-U",
"density": 3.044632855355382,
"density_atomic": 0.07404897643939858,
"volume": 1242.4209546676514,
"volume_molar": 8.132645513241496,
"formula_full": "Rb4 U4 P8 H32 O44",
"formula_reduced": "RbUP2H8O11",
"formula_anonymous": "ABC2D8E11",
"energy": -595.4855537,
"energy_per_atom": -6.4726690619565215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -565.2575537,
"band_gap": 0.0993999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0019846,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.769000Z",
"spacegroup": 14
},
{
"id": "mp-1224640",
"created_at": "2022-09-04T14:43:19.556031Z",
"structure_string": "K6 B10 P2 H4 O26\n1.0\n0.000000 -7.411169 0.000000\n-6.896052 0.000000 0.607142\n-0.201602 0.000000 -12.336375\nK B P H O\n6 10 2 4 26\ndirect\n0.248281 0.647307 0.052260 K\n0.248281 0.352693 0.447740 K\n0.751719 0.352693 0.947740 K\n0.751719 0.647307 0.552260 K\n0.587582 0.000000 0.250000 K\n0.412418 0.000000 0.750000 K\n0.187309 0.864538 0.424911 B\n0.187309 0.135462 0.075089 B\n0.812691 0.135462 0.575089 B\n0.812691 0.864538 0.924911 B\n0.021300 0.672864 0.802386 B\n0.021300 0.327136 0.697614 B\n0.978700 0.327136 0.197614 B\n0.978700 0.672864 0.302386 B\n0.116973 0.000000 0.250000 B\n0.883027 0.000000 0.750000 B\n0.651145 0.500000 0.250000 P\n0.348855 0.500000 0.750000 P\n0.772900 0.811491 0.076941 H\n0.772900 0.188509 0.423059 H\n0.227100 0.188509 0.923059 H\n0.227100 0.811491 0.576941 H\n0.064507 0.500000 0.250000 O\n0.935493 0.500000 0.750000 O\n0.062148 0.718469 0.410384 O\n0.062148 0.281531 0.089616 O\n0.937852 0.281531 0.589616 O\n0.937852 0.718469 0.910384 O\n0.997828 0.829336 0.229076 O\n0.997828 0.170664 0.270924 O\n0.002172 0.170664 0.770924 O\n0.002172 0.829336 0.729076 O\n0.234718 0.983044 0.345440 O\n0.234718 0.016956 0.154560 O\n0.765282 0.016956 0.654560 O\n0.765282 0.983044 0.845440 O\n0.727185 0.898491 0.024695 O\n0.727185 0.101509 0.475305 O\n0.272815 0.101509 0.975305 O\n0.272815 0.898491 0.524695 O\n0.218522 0.639193 0.823265 O\n0.218522 0.360807 0.676735 O\n0.781478 0.360807 0.176735 O\n0.781478 0.639193 0.323265 O\n0.542657 0.616623 0.173409 O\n0.542657 0.383377 0.326591 O\n0.457343 0.383377 0.826591 O\n0.457343 0.616623 0.673409 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"K",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-H-K-O-P",
"density": 2.1688356637746544,
"density_atomic": 0.07602247798078635,
"volume": 631.3922049756304,
"volume_molar": 7.9215265273542075,
"formula_full": "K6 B10 P2 H4 O26",
"formula_reduced": "K3B5PH2O13",
"formula_anonymous": "AB2C3D5E13",
"energy": -347.81514092000003,
"energy_per_atom": -7.246148769166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.95314092,
"band_gap": 0.0901,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0018005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.259000Z",
"spacegroup": 13
},
{
"id": "mp-774791",
"created_at": "2022-09-04T14:43:18.911319Z",
"structure_string": "Li4 Mn3 Cr3 Te2 O16\n1.0\n3.003498 5.251495 0.000000\n-3.003498 5.251495 0.000000\n0.000000 0.306402 9.811990\nLi Mn Cr Te O\n4 3 3 2 16\ndirect\n0.661645 0.661645 0.090256 Li\n0.994820 0.994820 0.014493 Li\n0.003739 0.003739 0.511807 Li\n0.336521 0.336521 0.595616 Li\n0.834276 0.834276 0.788410 Mn\n0.174751 0.659949 0.287562 Mn\n0.659949 0.174751 0.287562 Mn\n0.336950 0.833669 0.786685 Cr\n0.833669 0.336950 0.786685 Cr\n0.172660 0.172660 0.284816 Cr\n0.671618 0.671618 0.517269 Te\n0.329268 0.329268 0.013542 Te\n0.348177 0.837569 0.414620 O\n0.523479 0.523479 0.655528 O\n0.669465 0.669465 0.884235 O\n0.998704 0.998704 0.695376 O\n0.002119 0.002119 0.204034 O\n0.837569 0.348177 0.414620 O\n0.513743 0.962479 0.649280 O\n0.962479 0.513743 0.649280 O\n0.153381 0.153381 0.899130 O\n0.834985 0.834985 0.412847 O\n0.026962 0.468183 0.152026 O\n0.468183 0.026962 0.152026 O\n0.331489 0.331489 0.387220 O\n0.161998 0.679864 0.903630 O\n0.477005 0.477005 0.149973 O\n0.679864 0.161998 0.903630 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Cr",
"Te",
"O"
],
"chemical_system": "Cr-Li-Mn-O-Te",
"density": 4.6124039838903546,
"density_atomic": 0.09046084398875423,
"volume": 309.52618575480966,
"volume_molar": 6.657179498290609,
"formula_full": "Li4 Mn3 Cr3 Te2 O16",
"formula_reduced": "Li4Mn3Cr3(TeO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -207.73013317,
"energy_per_atom": -7.4189333275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.73713317,
"band_gap": 0.0484,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0008522,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.331000Z",
"spacegroup": 8
},
{
"id": "mp-1099810",
"created_at": "2022-09-04T14:43:22.935062Z",
"structure_string": "Sr8 Ca24 Mn28 Fe4 O80\n1.0\n-0.011437 0.010190 10.968002\n11.161266 0.004710 -0.011694\n-5.568155 15.437132 -5.463905\nSr Ca Mn Fe O\n8 24 28 4 80\ndirect\n0.308298 0.560470 0.609455 Sr\n0.806824 0.059969 0.609548 Sr\n0.199073 0.440734 0.891778 Sr\n0.057818 0.297937 0.608414 Sr\n0.058552 0.800257 0.609522 Sr\n0.558876 0.299412 0.610383 Sr\n0.448944 0.200563 0.889839 Sr\n0.945714 0.199918 0.386652 Sr\n0.305796 0.064484 0.108747 Ca\n0.307484 0.059700 0.603766 Ca\n0.305684 0.565567 0.109243 Ca\n0.803629 0.062077 0.105154 Ca\n0.806814 0.563260 0.108018 Ca\n0.806856 0.561578 0.606017 Ca\n0.199010 0.436565 0.392159 Ca\n0.199401 0.935300 0.391520 Ca\n0.199155 0.938362 0.895661 Ca\n0.698617 0.436801 0.392508 Ca\n0.701263 0.437346 0.895211 Ca\n0.698923 0.935504 0.392098 Ca\n0.699466 0.936739 0.893451 Ca\n0.057601 0.293743 0.108750 Ca\n0.056187 0.792782 0.107888 Ca\n0.558010 0.293885 0.109189 Ca\n0.556466 0.793325 0.108011 Ca\n0.557660 0.794229 0.605704 Ca\n0.450495 0.205662 0.391702 Ca\n0.448956 0.706488 0.392618 Ca\n0.450977 0.708295 0.895108 Ca\n0.950754 0.207226 0.894640 Ca\n0.949369 0.705045 0.391699 Ca\n0.948306 0.707404 0.894226 Ca\n0.004422 0.998106 0.497609 Mn\n0.002922 0.500161 0.496974 Mn\n0.504105 0.998686 0.497607 Mn\n0.507271 0.501104 0.002144 Mn\n0.504379 0.499346 0.497239 Mn\n0.256838 0.251536 0.002881 Mn\n0.254352 0.247200 0.496767 Mn\n0.256462 0.752679 0.001881 Mn\n0.255018 0.749865 0.496906 Mn\n0.757251 0.250807 0.000986 Mn\n0.752929 0.250113 0.497883 Mn\n0.752786 0.747481 0.496695 Mn\n0.111746 0.094112 0.247361 Mn\n0.111670 0.092817 0.752940 Mn\n0.110842 0.596084 0.250067 Mn\n0.108242 0.600976 0.751255 Mn\n0.607553 0.096101 0.249771 Mn\n0.611022 0.092457 0.749316 Mn\n0.608363 0.594902 0.249629 Mn\n0.615235 0.603274 0.752773 Mn\n0.357938 0.405272 0.250692 Mn\n0.367403 0.406170 0.751657 Mn\n0.358652 0.903325 0.250051 Mn\n0.364669 0.901608 0.749769 Mn\n0.857137 0.406743 0.248204 Mn\n0.860881 0.407357 0.752536 Mn\n0.857904 0.899108 0.247612 Mn\n0.858363 0.899382 0.751545 Mn\n0.005785 0.000238 0.000614 Fe\n0.006394 0.500832 0.002225 Fe\n0.506790 0.001447 0.002866 Fe\n0.755729 0.749621 0.000921 Fe\n0.127343 0.117824 0.490062 O\n0.125497 0.122912 0.990046 O\n0.122768 0.621267 0.485592 O\n0.125083 0.628161 0.991440 O\n0.619947 0.117904 0.484173 O\n0.630824 0.121591 0.991818 O\n0.623100 0.619337 0.487992 O\n0.623414 0.618326 0.989937 O\n0.138619 0.378582 0.015404 O\n0.131726 0.377351 0.503341 O\n0.137453 0.881158 0.012572 O\n0.135325 0.879216 0.505552 O\n0.641122 0.378979 0.014935 O\n0.634478 0.381055 0.507142 O\n0.634047 0.877894 0.012849 O\n0.629806 0.873066 0.505768 O\n0.371098 0.115031 0.485308 O\n0.372736 0.120214 0.993299 O\n0.374493 0.619788 0.487104 O\n0.376888 0.627250 0.993566 O\n0.871048 0.116088 0.488668 O\n0.874627 0.119355 0.988909 O\n0.871006 0.617471 0.486710 O\n0.872319 0.615785 0.987708 O\n0.388346 0.385613 0.017061 O\n0.381914 0.377725 0.502883 O\n0.383687 0.882192 0.012512 O\n0.385651 0.880949 0.510348 O\n0.886104 0.379673 0.013699 O\n0.879077 0.383404 0.506812 O\n0.886706 0.883523 0.013943 O\n0.880228 0.875690 0.502689 O\n0.084773 0.095199 0.134070 O\n0.075697 0.078890 0.634104 O\n0.081651 0.596232 0.131890 O\n0.071549 0.585471 0.633096 O\n0.580889 0.096050 0.132983 O\n0.575093 0.084215 0.629147 O\n0.580194 0.594297 0.134224 O\n0.576698 0.589215 0.633321 O\n0.445011 0.408741 0.365344 O\n0.447878 0.412526 0.870238 O\n0.443326 0.905840 0.365059 O\n0.451305 0.910610 0.867383 O\n0.942460 0.413807 0.362308 O\n0.948159 0.404248 0.868943 O\n0.944499 0.909909 0.363894 O\n0.946223 0.904673 0.867362 O\n0.329477 0.291437 0.137447 O\n0.325636 0.293120 0.631444 O\n0.329997 0.792203 0.134714 O\n0.324456 0.795141 0.630960 O\n0.829950 0.290478 0.133839 O\n0.820460 0.298514 0.631745 O\n0.828046 0.785355 0.134074 O\n0.821752 0.793761 0.632392 O\n0.191079 0.204870 0.363319 O\n0.193825 0.205902 0.867152 O\n0.199344 0.712799 0.369142 O\n0.196498 0.710983 0.868394 O\n0.690180 0.211235 0.367714 O\n0.695866 0.211921 0.869206 O\n0.692335 0.707218 0.365341 O\n0.698815 0.714301 0.867358 O\n0.422301 0.070173 0.249822 O\n0.424182 0.064350 0.742479 O\n0.425704 0.572946 0.250050 O\n0.438533 0.578782 0.757711 O\n0.929043 0.060764 0.240263 O\n0.932865 0.068945 0.757500 O\n0.922726 0.571622 0.249372 O\n0.926871 0.579102 0.751539 O\n0.177521 0.422378 0.250242 O\n0.186027 0.441683 0.750036 O\n0.175546 0.924170 0.249064 O\n0.186076 0.931454 0.758918 O\n0.674123 0.424910 0.249733 O\n0.682362 0.439170 0.758985 O\n0.679479 0.925513 0.250202 O\n0.677015 0.920968 0.750580 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.131805114531731,
"density_atomic": 0.07616339262740532,
"volume": 1890.6720805420834,
"volume_molar": 7.906870416685058,
"formula_full": "Sr8 Ca24 Mn28 Fe4 O80",
"formula_reduced": "Sr2Ca6Mn7FeO20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1111.87047973,
"energy_per_atom": -7.721322775902777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1001.18247973,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 131.6899054,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.619000Z",
"spacegroup": 1
},
{
"id": "mp-1020163",
"created_at": "2022-09-04T14:43:23.173693Z",
"structure_string": "Na12 Li8 Al4 Si8 O32\n1.0\n7.126915 -7.439853 0.000000\n7.126915 7.439853 0.000000\n0.000000 0.000000 7.153770\nNa Li Al Si O\n12 8 4 8 32\ndirect\n0.877348 0.877348 0.000000 Na\n0.377348 0.377348 0.500000 Na\n0.122652 0.122652 0.000000 Na\n0.622652 0.622652 0.500000 Na\n0.097650 0.402350 0.750000 Na\n0.402350 0.097650 0.250000 Na\n0.902350 0.597650 0.250000 Na\n0.597650 0.902350 0.750000 Na\n0.865815 0.134185 0.247891 Na\n0.134185 0.865815 0.752109 Na\n0.634185 0.365815 0.747891 Na\n0.365815 0.634185 0.252109 Na\n0.163001 0.648279 0.514120 Li\n0.648279 0.163001 0.485880 Li\n0.148279 0.663001 0.014120 Li\n0.663001 0.148279 0.985880 Li\n0.836999 0.351721 0.485880 Li\n0.351721 0.836999 0.514120 Li\n0.851721 0.336999 0.985880 Li\n0.336999 0.851721 0.014120 Li\n0.838091 0.838091 0.500000 Al\n0.338091 0.338091 0.000000 Al\n0.161909 0.161909 0.500000 Al\n0.661909 0.661909 0.000000 Al\n0.098083 0.901917 0.284692 Si\n0.901917 0.098083 0.715308 Si\n0.401917 0.598083 0.784692 Si\n0.598083 0.401917 0.215308 Si\n0.904501 0.595499 0.750000 Si\n0.595499 0.904501 0.250000 Si\n0.095499 0.404501 0.250000 Si\n0.404501 0.095499 0.750000 Si\n0.171216 0.828784 0.450116 O\n0.828784 0.171216 0.549884 O\n0.328784 0.671216 0.950116 O\n0.671216 0.328784 0.049884 O\n0.133978 0.866022 0.069215 O\n0.866022 0.133978 0.930785 O\n0.366022 0.633978 0.569215 O\n0.633978 0.366022 0.430785 O\n0.935750 0.877016 0.304762 O\n0.877016 0.935750 0.695238 O\n0.377016 0.435750 0.804762 O\n0.435750 0.377016 0.195238 O\n0.064250 0.122984 0.695238 O\n0.122984 0.064250 0.304762 O\n0.622984 0.564250 0.195238 O\n0.564250 0.622984 0.804762 O\n0.828683 0.652981 0.938967 O\n0.652981 0.828683 0.061033 O\n0.152981 0.328683 0.438967 O\n0.328683 0.152981 0.561033 O\n0.171317 0.347019 0.061033 O\n0.347019 0.171317 0.938967 O\n0.847019 0.671317 0.561033 O\n0.671317 0.847019 0.438967 O\n0.060587 0.628769 0.767176 O\n0.628769 0.060587 0.232824 O\n0.128769 0.560587 0.267176 O\n0.560587 0.128769 0.732824 O\n0.939413 0.371231 0.232824 O\n0.371231 0.939413 0.767176 O\n0.871231 0.439413 0.732824 O\n0.439413 0.871231 0.267176 O\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Na",
"Li",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Li-Na-O-Si",
"density": 2.574092256014085,
"density_atomic": 0.08436242818066893,
"volume": 758.6315541195524,
"volume_molar": 7.138415631071099,
"formula_full": "Na12 Li8 Al4 Si8 O32",
"formula_reduced": "Na3Li2Al(SiO4)2",
"formula_anonymous": "AB2C2D3E8",
"energy": -429.18740903,
"energy_per_atom": -6.70605326609375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -407.20340903,
"band_gap": 4.051,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.914000Z",
"spacegroup": 64
},
{
"id": "mp-1218460",
"created_at": "2022-09-04T14:43:19.008186Z",
"structure_string": "Sr4 La2 Mg1 Ru2 O12\n1.0\n-1.952763 1.952763 19.175512\n1.952763 -1.952763 19.175512\n1.952763 1.952763 -19.175512\nSr La Mg Ru O\n4 2 1 2 12\ndirect\n0.215599 0.215599 0.000000 Sr\n0.881927 0.881927 0.000000 Sr\n0.118073 0.118073 0.000000 Sr\n0.784401 0.784401 0.000000 Sr\n0.545533 0.545533 0.000000 La\n0.454467 0.454467 0.000000 La\n0.000000 0.000000 0.000000 Mg\n0.666291 0.666291 0.000000 Ru\n0.333709 0.333709 0.000000 Ru\n0.000000 0.500000 0.500000 O\n0.666863 0.166863 0.500000 O\n0.333137 0.833137 0.500000 O\n0.500000 0.000000 0.500000 O\n0.166863 0.666863 0.500000 O\n0.833137 0.333137 0.500000 O\n0.610870 0.610870 0.000000 O\n0.279136 0.279136 0.000000 O\n0.943229 0.943229 0.000000 O\n0.056771 0.056771 0.000000 O\n0.720864 0.720864 0.000000 O\n0.389130 0.389130 0.000000 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mg",
"Ru",
"O"
],
"chemical_system": "La-Mg-O-Ru-Sr",
"density": 5.942609744395257,
"density_atomic": 0.07179815086305229,
"volume": 292.4866413350307,
"volume_molar": 8.387598688281853,
"formula_full": "Sr4 La2 Mg1 Ru2 O12",
"formula_reduced": "Sr4La2Mg(RuO6)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -155.30175477,
"energy_per_atom": -7.395321655714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.05775477,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034856,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.919000Z",
"spacegroup": 139
},
{
"id": "mp-1216960",
"created_at": "2022-09-04T14:43:22.819212Z",
"structure_string": "U1 P2 C2 N2 O8\n1.0\n-0.045493 -5.520116 0.076717\n4.502868 2.822133 -1.875459\n4.568759 -2.840476 8.592423\nU P C N O\n1 2 2 2 8\ndirect\n0.500000 0.000000 0.000000 U\n0.055727 0.299366 0.188699 P\n0.944273 0.700634 0.811301 P\n0.357384 0.407780 0.537862 C\n0.642616 0.592220 0.462138 C\n0.114121 0.252668 0.603619 N\n0.885879 0.747332 0.396381 N\n0.249879 0.614599 0.121300 O\n0.750121 0.385401 0.878700 O\n0.796737 0.164123 0.117903 O\n0.251898 0.168185 0.117953 O\n0.203263 0.835877 0.882097 O\n0.748102 0.831815 0.882047 O\n0.957662 0.265877 0.340685 O\n0.042338 0.734123 0.659315 O\n",
"nsites": 15,
"nelements": 5,
"elements": [
"U",
"P",
"C",
"N",
"O"
],
"chemical_system": "C-N-O-P-U",
"density": 3.0888857002668675,
"density_atomic": 0.05812954733744234,
"volume": 258.0443283503468,
"volume_molar": 10.359861784302982,
"formula_full": "U1 P2 C2 N2 O8",
"formula_reduced": "UP2C2(NO4)2",
"formula_anonymous": "AB2C2D2E8",
"energy": -126.19333694,
"energy_per_atom": -8.412889129333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.97533694,
"band_gap": 0.3519,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000356,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.099000Z",
"spacegroup": 2
},
{
"id": "mp-1214256",
"created_at": "2022-09-04T14:43:37.959025Z",
"structure_string": "Ca4 Mn2 As4 H4 O16\n1.0\n-5.883166 0.000000 1.553688\n0.650604 0.000000 -5.600967\n0.000000 -12.559177 0.000000\nCa Mn As H O\n4 2 4 4 16\ndirect\n0.437656 0.743766 0.874388 Ca\n0.562344 0.256234 0.125612 Ca\n0.562344 0.756234 0.374388 Ca\n0.437656 0.243766 0.625612 Ca\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.789929 0.933428 0.626961 As\n0.210071 0.066572 0.373039 As\n0.210071 0.566572 0.126961 As\n0.789929 0.433428 0.873039 As\n0.867014 0.455737 0.372829 H\n0.132986 0.544263 0.627171 H\n0.132986 0.044263 0.872829 H\n0.867014 0.955737 0.127171 H\n0.764751 0.666144 0.962691 O\n0.235249 0.333856 0.037309 O\n0.235249 0.833856 0.462691 O\n0.764751 0.166144 0.537309 O\n0.715221 0.658916 0.549820 O\n0.284779 0.341084 0.450180 O\n0.284779 0.841084 0.049820 O\n0.715221 0.158916 0.950180 O\n0.062633 0.514528 0.819692 O\n0.937367 0.485472 0.180308 O\n0.937367 0.985472 0.319692 O\n0.062633 0.014528 0.680308 O\n0.564861 0.922168 0.710723 O\n0.435139 0.077832 0.289277 O\n0.435139 0.577832 0.210723 O\n0.564861 0.422168 0.789277 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Ca",
"Mn",
"As",
"H",
"O"
],
"chemical_system": "As-Ca-H-Mn-O",
"density": 3.435334959874658,
"density_atomic": 0.07478547127499612,
"volume": 401.14743530445924,
"volume_molar": 8.052554403054824,
"formula_full": "Ca4 Mn2 As4 H4 O16",
"formula_reduced": "Ca2MnAs2(HO4)2",
"formula_anonymous": "AB2C2D2E8",
"energy": -193.78533293,
"energy_per_atom": -6.459511097666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.74133293,
"band_gap": 0.1769,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0019304,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.430000Z",
"spacegroup": 14
},
{
"id": "mp-774612",
"created_at": "2022-09-04T14:43:18.354132Z",
"structure_string": "Li4 Mn2 Fe3 Cu3 O16\n1.0\n5.857268 -0.006680 -0.007993\n-2.934440 5.079300 0.000652\n-0.011186 -0.005220 9.420627\nLi Mn Fe Cu O\n4 2 3 3 16\ndirect\n0.321418 0.660687 0.899171 Li\n0.003575 0.001944 0.994138 Li\n0.015776 0.007923 0.491195 Li\n0.663428 0.331725 0.397200 Li\n0.337517 0.668840 0.484850 Mn\n0.664040 0.331933 0.984989 Mn\n0.661868 0.830910 0.213201 Fe\n0.830114 0.659980 0.712939 Fe\n0.830096 0.170092 0.712922 Fe\n0.171242 0.829655 0.212597 Cu\n0.170867 0.341470 0.212133 Cu\n0.341819 0.170916 0.711588 Cu\n0.164327 0.824452 0.594031 O\n0.042940 0.521745 0.348960 O\n0.322308 0.661001 0.107860 O\n0.014786 0.007589 0.301287 O\n0.011840 0.005866 0.804410 O\n0.164378 0.339763 0.594031 O\n0.482016 0.960808 0.348399 O\n0.482152 0.521316 0.348572 O\n0.335274 0.167338 0.094629 O\n0.664605 0.832339 0.596035 O\n0.518458 0.481675 0.850103 O\n0.518439 0.036926 0.850090 O\n0.658902 0.329509 0.604483 O\n0.825701 0.661209 0.095421 O\n0.956607 0.478283 0.847291 O\n0.825506 0.164405 0.095314 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-Li-Mn-O",
"density": 4.45719637909809,
"density_atomic": 0.09996923424453323,
"volume": 280.08617062635113,
"volume_molar": 6.0239940872902284,
"formula_full": "Li4 Mn2 Fe3 Cu3 O16",
"formula_reduced": "Li4Mn2Fe3Cu3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -186.10518354,
"energy_per_atom": -6.646613697857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.00918354,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.6767912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.123000Z",
"spacegroup": 8
},
{
"id": "mp-1177167",
"created_at": "2022-09-04T14:43:23.201043Z",
"structure_string": "Li5 Cr2 P2 C2 O14\n1.0\n5.072103 0.000000 0.000000\n-0.259551 6.431883 0.000000\n-0.644133 -0.430496 8.557623\nLi Cr P C O\n5 2 2 2 14\ndirect\n0.783689 0.482373 0.223411 Li\n0.632790 0.967967 0.257004 Li\n0.242052 0.050556 0.725169 Li\n0.226011 0.533113 0.789300 Li\n0.762585 0.246841 0.891992 Li\n0.201136 0.239030 0.343715 Cr\n0.790812 0.750433 0.665765 Cr\n0.269569 0.744895 0.423857 P\n0.715200 0.240481 0.584221 P\n0.288218 0.265234 0.035704 C\n0.722463 0.743090 0.947393 C\n0.684752 0.732992 0.090315 O\n0.039811 0.272060 0.056697 O\n0.461663 0.251368 0.155299 O\n0.217894 0.927445 0.318664 O\n0.148436 0.547668 0.335556 O\n0.807115 0.217319 0.417880 O\n0.578318 0.736281 0.456674 O\n0.412340 0.232833 0.580070 O\n0.154079 0.772625 0.587526 O\n0.826567 0.066214 0.692320 O\n0.833938 0.440477 0.679935 O\n0.526990 0.749275 0.835346 O\n0.956430 0.748115 0.890881 O\n0.372185 0.273045 0.896309 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Li",
"Cr",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Li-O-P",
"density": 2.668608692557618,
"density_atomic": 0.08954898314363602,
"volume": 279.17681611079996,
"volume_molar": 6.724968334191492,
"formula_full": "Li5 Cr2 P2 C2 O14",
"formula_reduced": "Li5Cr2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -187.40185686,
"energy_per_atom": -7.496074274400001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.78585686,
"band_gap": 1.0114,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0093907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.649000Z",
"spacegroup": 1
},
{
"id": "mp-1030568",
"created_at": "2022-09-04T14:43:22.330031Z",
"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n1.671422 -2.894988 0.000000\n1.671422 2.894988 0.000000\n0.000000 0.000000 38.087401\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.000000 0.000000 0.707622 Te\n0.000000 0.000000 0.607505 Te\n0.000000 0.000000 0.093904 Mo\n0.000000 0.000000 0.469628 W\n0.333333 0.666667 0.281789 W\n0.333333 0.666667 0.657597 W\n0.333333 0.666667 0.050190 Se\n0.333333 0.666667 0.425696 Se\n0.333333 0.666667 0.137651 Se\n0.333333 0.666667 0.513577 Se\n0.000000 0.000000 0.321775 S\n0.000000 0.000000 0.241814 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.778382344691192,
"density_atomic": 0.032556449036920745,
"volume": 368.5905666920665,
"volume_molar": 18.497535628564933,
"formula_full": "Te2 Mo1 W3 Se4 S2",
"formula_reduced": "Te2MoW3(Se2S)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -87.02934883,
"energy_per_atom": -7.252445735833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.13534883,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003898,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.729000Z",
"spacegroup": 156
}
]
}