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=12113",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12111",
"results": [
{
"id": "mp-1370243",
"created_at": "2022-09-04T14:45:36.834744Z",
"structure_string": "Mg1 Ti4 Mn1 Zn1 Ni1 O12\n1.0\n5.121593 0.000000 0.000000\n-2.556574 4.928930 0.000000\n-0.001429 -2.655998 8.473112\nMg Ti Mn Zn Ni O\n1 4 1 1 1 12\ndirect\n0.532463 0.884519 0.179989 Mg\n0.714723 0.864263 0.570720 Ti\n0.219680 0.360066 0.073967 Ti\n0.783426 0.635616 0.931299 Ti\n0.282503 0.140793 0.424074 Ti\n0.462453 0.106045 0.819574 Mn\n0.039867 0.401682 0.677665 Zn\n0.972837 0.619889 0.324670 Ni\n0.508801 0.457549 0.281365 O\n0.994226 0.952191 0.780868 O\n0.036536 0.262132 0.472236 O\n0.540528 0.756946 0.981301 O\n0.064687 0.625702 0.114116 O\n0.562414 0.125650 0.606331 O\n0.993090 0.040477 0.218403 O\n0.492536 0.546549 0.717771 O\n0.463811 0.236134 0.027586 O\n0.959101 0.735582 0.523016 O\n0.433688 0.870013 0.386632 O\n0.942630 0.378200 0.888420 O\n",
"nsites": 20,
"nelements": 6,
"elements": [
"Mg",
"Ti",
"Mn",
"Zn",
"Ni",
"O"
],
"chemical_system": "Mg-Mn-Ni-O-Ti-Zn",
"density": 4.555574610851363,
"density_atomic": 0.0935038159272141,
"volume": 213.89501382027598,
"volume_molar": 6.440529405439236,
"formula_full": "Mg1 Ti4 Mn1 Zn1 Ni1 O12",
"formula_reduced": "MgTi4MnZnNiO12",
"formula_anonymous": "ABCDE4F12",
"energy": -143.68322798,
"energy_per_atom": -7.184161399,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.23022798,
"band_gap": 0.0567000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9956249,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.703000Z",
"spacegroup": 1
},
{
"id": "mp-720721",
"created_at": "2022-09-04T14:45:52.707346Z",
"structure_string": "Si4 H72 C16 N32 O16 F24\n1.0\n9.343024 0.000000 0.000000\n0.000000 9.343024 0.000000\n0.000000 0.000000 17.990728\nSi H C N O F\n4 72 16 32 16 24\ndirect\n0.678393 0.321607 0.750000 Si\n0.321607 0.678393 0.250000 Si\n0.821607 0.821607 0.500000 Si\n0.178393 0.178393 0.000000 Si\n0.664444 0.335556 0.250000 H\n0.335556 0.664444 0.750000 H\n0.835556 0.835556 0.000000 H\n0.164444 0.164444 0.500000 H\n0.917522 0.082478 0.250000 H\n0.082478 0.917522 0.750000 H\n0.582478 0.582478 0.000000 H\n0.417522 0.417522 0.500000 H\n0.845124 0.423559 0.586127 H\n0.154876 0.576442 0.086127 H\n0.923558 0.654876 0.336127 H\n0.076441 0.345124 0.836127 H\n0.576442 0.154876 0.913873 H\n0.423559 0.845124 0.413873 H\n0.654876 0.923558 0.663873 H\n0.345124 0.076441 0.163873 H\n0.922427 0.473929 0.502793 H\n0.077573 0.526071 0.002793 H\n0.973929 0.577573 0.252793 H\n0.026071 0.422427 0.752793 H\n0.526071 0.077573 0.997207 H\n0.473929 0.922427 0.497207 H\n0.577573 0.973929 0.747207 H\n0.422427 0.026071 0.247207 H\n0.888915 0.199975 0.636251 H\n0.111085 0.800025 0.136251 H\n0.699975 0.611085 0.386251 H\n0.300025 0.388915 0.886251 H\n0.800025 0.111085 0.863749 H\n0.199975 0.888915 0.363749 H\n0.611085 0.699975 0.613749 H\n0.388915 0.300025 0.113749 H\n0.014259 0.085429 0.595517 H\n0.985741 0.914571 0.095517 H\n0.585429 0.485741 0.345517 H\n0.414571 0.514259 0.845517 H\n0.914571 0.985741 0.904483 H\n0.085429 0.014259 0.404483 H\n0.485741 0.585429 0.654483 H\n0.514259 0.414571 0.154483 H\n0.706621 0.099923 0.436093 H\n0.293379 0.900077 0.936093 H\n0.599923 0.793379 0.186093 H\n0.400077 0.206621 0.686093 H\n0.900077 0.293379 0.063907 H\n0.099923 0.706621 0.563907 H\n0.793379 0.599923 0.813907 H\n0.206621 0.400077 0.313907 H\n0.614729 0.197109 0.366850 H\n0.385271 0.802891 0.866850 H\n0.697109 0.885271 0.116850 H\n0.302891 0.114729 0.616850 H\n0.802891 0.385271 0.133150 H\n0.197109 0.614729 0.633150 H\n0.885271 0.697109 0.883150 H\n0.114729 0.302891 0.383150 H\n0.661292 0.154007 0.560745 H\n0.338708 0.845993 0.060745 H\n0.654007 0.838708 0.310745 H\n0.345993 0.161292 0.810745 H\n0.845993 0.338708 0.939255 H\n0.154007 0.661292 0.439255 H\n0.838708 0.654007 0.689255 H\n0.161292 0.345993 0.189255 H\n0.548597 0.294634 0.585271 H\n0.451403 0.705366 0.085271 H\n0.794634 0.951403 0.335271 H\n0.205366 0.048597 0.835271 H\n0.705366 0.451403 0.914729 H\n0.294634 0.548597 0.414729 H\n0.951403 0.794634 0.664729 H\n0.048597 0.205366 0.164729 H\n0.985570 0.277390 0.541910 C\n0.014430 0.722610 0.041910 C\n0.777390 0.514430 0.291910 C\n0.222610 0.485570 0.791910 C\n0.722610 0.014430 0.958090 C\n0.277390 0.985570 0.458090 C\n0.514430 0.777390 0.708090 C\n0.485570 0.222610 0.208090 C\n0.567834 0.256933 0.472734 C\n0.432166 0.743067 0.972734 C\n0.756933 0.932166 0.222734 C\n0.243067 0.067834 0.722734 C\n0.743067 0.432166 0.027266 C\n0.256933 0.567834 0.527266 C\n0.932166 0.756933 0.777266 C\n0.067834 0.243067 0.277266 C\n0.907170 0.397596 0.541904 N\n0.092830 0.602404 0.041904 N\n0.897596 0.592830 0.291904 N\n0.102404 0.407170 0.791904 N\n0.602404 0.092830 0.958096 N\n0.397596 0.907170 0.458096 N\n0.592830 0.897596 0.708096 N\n0.407170 0.102404 0.208096 N\n0.966334 0.183149 0.596805 N\n0.033666 0.816851 0.096805 N\n0.683149 0.533666 0.346805 N\n0.316851 0.466334 0.846805 N\n0.816851 0.033666 0.903195 N\n0.183149 0.966334 0.403195 N\n0.533666 0.683149 0.653195 N\n0.466334 0.316851 0.153195 N\n0.636539 0.178870 0.421584 N\n0.363461 0.821130 0.921584 N\n0.678870 0.863461 0.171584 N\n0.321130 0.136539 0.671584 N\n0.821130 0.363461 0.078416 N\n0.178870 0.636539 0.578416 N\n0.863461 0.678870 0.828416 N\n0.136539 0.321130 0.328416 N\n0.590442 0.230708 0.545009 N\n0.409558 0.769292 0.045009 N\n0.730708 0.909558 0.295009 N\n0.269292 0.090442 0.795009 N\n0.769292 0.409558 0.954991 N\n0.230708 0.590442 0.454991 N\n0.909558 0.730708 0.704991 N\n0.090442 0.269292 0.204991 N\n0.077614 0.257333 0.488910 O\n0.922386 0.742667 0.988910 O\n0.757333 0.422386 0.238910 O\n0.242667 0.577614 0.738910 O\n0.742667 0.922386 0.011090 O\n0.257333 0.077614 0.511090 O\n0.422386 0.757333 0.761090 O\n0.577614 0.242667 0.261090 O\n0.480611 0.355885 0.450901 O\n0.519389 0.644115 0.950901 O\n0.855885 0.019389 0.200901 O\n0.144115 0.980611 0.700901 O\n0.644115 0.519389 0.049099 O\n0.355885 0.480611 0.549099 O\n0.019389 0.855885 0.799099 O\n0.980611 0.144115 0.299099 O\n0.535153 0.362526 0.693266 F\n0.464847 0.637474 0.193266 F\n0.862526 0.964847 0.443266 F\n0.137474 0.035153 0.943266 F\n0.637474 0.464847 0.806734 F\n0.362526 0.535153 0.306734 F\n0.964847 0.862526 0.556734 F\n0.035153 0.137474 0.056734 F\n0.789498 0.431630 0.697920 F\n0.210502 0.568370 0.197920 F\n0.931630 0.710502 0.447920 F\n0.068370 0.289498 0.947920 F\n0.568370 0.210502 0.802080 F\n0.431630 0.789498 0.302080 F\n0.710502 0.931630 0.552080 F\n0.289498 0.068370 0.052080 F\n0.721015 0.180689 0.692989 F\n0.278985 0.819311 0.192989 F\n0.680689 0.778985 0.442989 F\n0.319311 0.221015 0.942989 F\n0.819311 0.278985 0.807011 F\n0.180689 0.721015 0.307011 F\n0.778985 0.680689 0.557011 F\n0.221015 0.319311 0.057011 F\n",
"nsites": 164,
"nelements": 6,
"elements": [
"Si",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-Si",
"density": 1.625437653571915,
"density_atomic": 0.10442877453095352,
"volume": 1570.4483820346766,
"volume_molar": 5.766744642028706,
"formula_full": "Si4 H72 C16 N32 O16 F24",
"formula_reduced": "SiH18C4N8(O2F3)2",
"formula_anonymous": "AB4C4D6E8F18",
"energy": -1001.31556051,
"energy_per_atom": -6.105582686036585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -967.68356051,
"band_gap": 5.474,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0505147,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.285000Z",
"spacegroup": 92
},
{
"id": "mp-1201870",
"created_at": "2022-09-04T14:45:57.712565Z",
"structure_string": "Be2 H96 C40 I12 N16 O8\n1.0\n-9.189447 -6.088693 3.836609\n9.189447 -6.088693 -3.836609\n9.531663 6.088693 15.997010\nBe H C I N O\n2 96 40 12 16 8\ndirect\n0.756010 0.006010 0.750000 Be\n0.243990 0.993990 0.250000 Be\n0.726878 0.771642 0.692629 H\n0.579013 0.034249 0.807371 H\n0.273122 0.228358 0.307371 H\n0.420987 0.965751 0.192629 H\n0.648552 0.669269 0.750142 H\n0.419128 0.898410 0.749858 H\n0.351448 0.330731 0.249858 H\n0.580872 0.101590 0.250142 H\n0.629481 0.597156 0.662725 H\n0.434431 0.966756 0.837275 H\n0.370519 0.402844 0.337275 H\n0.565569 0.033244 0.162725 H\n0.302243 0.591101 0.643810 H\n0.447290 0.658433 0.856190 H\n0.697757 0.408899 0.356190 H\n0.552710 0.341567 0.143810 H\n0.362915 0.493466 0.608304 H\n0.385161 0.754610 0.891696 H\n0.637085 0.506534 0.391696 H\n0.614839 0.245390 0.108304 H\n0.402954 0.535100 0.703803 H\n0.331297 0.699151 0.796197 H\n0.597046 0.464900 0.296197 H\n0.668703 0.300849 0.203803 H\n0.356256 0.618486 0.528048 H\n0.590438 0.828209 0.971952 H\n0.643744 0.381514 0.471952 H\n0.409562 0.171791 0.028047 H\n0.214629 0.638913 0.532487 H\n0.606426 0.682142 0.967513 H\n0.785371 0.361087 0.467513 H\n0.393574 0.317858 0.032487 H\n0.317795 0.729642 0.481171 H\n0.748472 0.836625 0.018829 H\n0.682205 0.270358 0.518829 H\n0.251528 0.163375 0.981171 H\n0.453631 0.985408 0.637013 H\n0.848395 0.816618 0.862987 H\n0.546369 0.014592 0.362987 H\n0.151605 0.183382 0.137013 H\n0.429147 0.958935 0.541972 H\n0.916963 0.887174 0.958028 H\n0.570853 0.041065 0.458028 H\n0.083037 0.112826 0.041972 H\n0.285667 0.883758 0.571834 H\n0.811924 0.713833 0.928166 H\n0.714333 0.116242 0.428166 H\n0.188076 0.286167 0.071834 H\n0.146739 0.061704 0.639352 H\n0.922352 0.507387 0.860648 H\n0.853261 0.938296 0.360648 H\n0.077648 0.492613 0.139352 H\n0.291090 0.136506 0.721802 H\n0.914704 0.569288 0.778198 H\n0.708910 0.863494 0.278198 H\n0.085296 0.430712 0.221802 H\n0.193340 0.961332 0.693208 H\n0.768124 0.500133 0.806792 H\n0.806660 0.038668 0.306792 H\n0.231876 0.499867 0.193208 H\n0.057272 0.992168 0.830914 H\n0.661255 0.226359 0.669086 H\n0.942728 0.007832 0.169086 H\n0.338745 0.773641 0.330914 H\n0.073916 0.873666 0.778385 H\n0.595282 0.295531 0.721615 H\n0.926084 0.126334 0.221615 H\n0.404718 0.704469 0.278385 H\n0.221975 0.024370 0.828645 H\n0.695725 0.393330 0.671355 H\n0.778025 0.975630 0.171355 H\n0.304275 0.606670 0.328645 H\n0.208940 0.280405 0.715647 H\n0.064758 0.493293 0.784353 H\n0.791060 0.719595 0.284353 H\n0.935242 0.506707 0.215647 H\n0.147942 0.252451 0.618590 H\n0.133861 0.529352 0.881410 H\n0.852058 0.747549 0.381410 H\n0.866139 0.470648 0.118590 H\n0.109477 0.351316 0.670598 H\n0.180717 0.438879 0.829402 H\n0.890523 0.648684 0.329402 H\n0.819283 0.561121 0.170598 H\n0.783669 0.055436 0.617135 H\n0.938301 0.166535 0.882865 H\n0.216331 0.944564 0.382865 H\n0.061699 0.833465 0.117135 H\n0.864164 0.232021 0.637425 H\n0.094596 0.226738 0.862575 H\n0.135836 0.767979 0.362575 H\n0.905404 0.773262 0.137425 H\n0.881351 0.150930 0.564693 H\n0.086237 0.316658 0.935307 H\n0.118649 0.849070 0.435307 H\n0.913763 0.683342 0.064693 H\n0.637481 0.683096 0.693895 C\n0.489201 0.943587 0.806105 C\n0.362519 0.316904 0.306105 C\n0.510799 0.056413 0.193895 C\n0.387846 0.571351 0.652912 C\n0.418440 0.734934 0.847088 C\n0.612154 0.428649 0.347088 C\n0.581560 0.265066 0.152912 C\n0.319437 0.688874 0.530716 C\n0.658158 0.788721 0.969284 C\n0.680563 0.311126 0.469284 C\n0.341842 0.211279 0.030716 C\n0.394670 0.913828 0.585791 C\n0.828037 0.808879 0.914209 C\n0.605330 0.086172 0.414209 C\n0.171963 0.191121 0.085791 C\n0.187484 0.052850 0.695011 C\n0.857839 0.492473 0.804989 C\n0.812516 0.947150 0.304989 C\n0.142161 0.507527 0.195011 C\n0.112566 0.979229 0.797147 C\n0.682082 0.315419 0.702853 C\n0.887434 0.020771 0.202853 C\n0.317918 0.684581 0.297147 C\n0.123303 0.264101 0.668033 C\n0.096069 0.455270 0.831967 C\n0.876697 0.735899 0.331967 C\n0.903931 0.544730 0.168033 C\n0.873701 0.146853 0.619386 C\n0.027467 0.254315 0.880614 C\n0.126299 0.853147 0.380614 C\n0.972533 0.745685 0.119386 C\n0.519260 0.805440 0.644798 C\n0.660642 0.874463 0.855202 C\n0.480740 0.194560 0.355202 C\n0.339358 0.125537 0.144798 C\n0.990460 0.066464 0.713130 C\n0.853333 0.277330 0.786870 C\n0.009540 0.933536 0.286870 C\n0.146667 0.722670 0.213130 C\n0.656445 0.782080 0.474525 I\n0.807556 0.181921 0.025475 I\n0.343555 0.217920 0.525475 I\n0.192444 0.818079 0.974525 I\n0.855344 0.710359 0.559093 I\n0.651265 0.296251 0.940907 I\n0.144656 0.289641 0.440907 I\n0.348735 0.703749 0.059093 I\n0.050399 0.629883 0.645791 I\n0.484093 0.404608 0.854209 I\n0.949601 0.370117 0.354209 I\n0.515907 0.595392 0.145791 I\n0.514289 0.691509 0.661276 N\n0.530234 0.853014 0.838724 N\n0.485711 0.308491 0.338724 N\n0.469766 0.146986 0.161276 N\n0.410749 0.798116 0.592572 N\n0.705544 0.818177 0.907428 N\n0.589251 0.201884 0.407428 N\n0.294456 0.181823 0.092572 N\n0.097333 0.043126 0.735939 N\n0.807187 0.361394 0.764061 N\n0.902667 0.956874 0.264061 N\n0.192813 0.638606 0.235939 N\n0.996356 0.151904 0.667616 N\n0.984287 0.328740 0.832384 N\n0.003644 0.848096 0.332384 N\n0.015713 0.671260 0.167616 N\n0.621907 0.919369 0.677086 O\n0.742283 0.944821 0.822914 O\n0.378093 0.080631 0.322914 O\n0.257717 0.055179 0.177086 O\n0.888578 0.007002 0.735486 O\n0.771516 0.153092 0.764514 O\n0.111422 0.992998 0.264514 O\n0.228484 0.846908 0.235486 O\n",
"nsites": 174,
"nelements": 6,
"elements": [
"Be",
"H",
"C",
"I",
"N",
"O"
],
"chemical_system": "Be-C-H-I-N-O",
"density": 1.8349038783584835,
"density_atomic": 0.07783707604547282,
"volume": 2235.438544715481,
"volume_molar": 7.736853779658724,
"formula_full": "Be2 H96 C40 I12 N16 O8",
"formula_reduced": "BeH48C20I6(N2O)4",
"formula_anonymous": "AB4C6D8E20F48",
"energy": -946.32412577,
"energy_per_atom": -5.438644400977012,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -940.82812577,
"band_gap": 2.0372,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.200000Z",
"spacegroup": 15
},
{
"id": "mp-722272",
"created_at": "2022-09-04T14:46:00.683624Z",
"structure_string": "Li4 H24 C6 S2 N12 O14\n1.0\n4.708194 8.673987 0.000000\n-4.708194 8.673987 0.000000\n0.000000 3.040712 7.523386\nLi H C S N O\n4 24 6 2 12 14\ndirect\n0.243283 0.619288 0.661682 Li\n0.380712 0.756717 0.838318 Li\n0.756717 0.380712 0.338318 Li\n0.619288 0.243283 0.161682 Li\n0.759763 0.644563 0.595879 H\n0.355437 0.240237 0.904121 H\n0.240237 0.355437 0.404121 H\n0.644563 0.759763 0.095879 H\n0.887173 0.736088 0.498714 H\n0.263912 0.112827 0.001286 H\n0.112827 0.263912 0.501286 H\n0.736088 0.887173 0.998714 H\n0.768427 0.494798 0.885469 H\n0.505202 0.231573 0.614531 H\n0.231573 0.505202 0.114531 H\n0.494798 0.768427 0.385469 H\n0.925363 0.443154 0.985846 H\n0.556846 0.074637 0.514154 H\n0.074637 0.556846 0.014154 H\n0.443154 0.925363 0.485846 H\n0.135118 0.076485 0.799191 H\n0.923515 0.864882 0.700809 H\n0.864882 0.923515 0.200809 H\n0.076485 0.135118 0.299191 H\n0.922255 0.187388 0.796959 H\n0.812612 0.077745 0.703041 H\n0.077745 0.812612 0.203041 H\n0.187388 0.922255 0.296959 H\n0.927882 0.585292 0.740591 C\n0.414708 0.072118 0.759409 C\n0.072118 0.414708 0.259409 C\n0.585292 0.927882 0.240591 C\n0.049232 0.950768 0.750000 C\n0.950768 0.049232 0.250000 C\n0.586091 0.413909 0.750000 S\n0.413909 0.586091 0.250000 S\n0.847982 0.665952 0.602177 N\n0.334048 0.152018 0.897823 N\n0.152018 0.334048 0.397823 N\n0.665952 0.847982 0.102177 N\n0.879352 0.485410 0.872827 N\n0.514590 0.120648 0.627173 N\n0.120648 0.514590 0.127173 N\n0.485410 0.879352 0.372827 N\n0.036633 0.089373 0.768063 N\n0.910627 0.963367 0.731937 N\n0.963367 0.910627 0.231937 N\n0.089373 0.036633 0.268063 N\n0.690089 0.331735 0.594317 O\n0.668265 0.309911 0.905683 O\n0.309911 0.668265 0.405683 O\n0.331735 0.690089 0.094317 O\n0.419328 0.430466 0.787431 O\n0.569534 0.580672 0.712569 O\n0.580672 0.569534 0.212569 O\n0.430466 0.419328 0.287431 O\n0.043814 0.602828 0.748415 O\n0.397172 0.956186 0.751585 O\n0.956186 0.397172 0.251585 O\n0.602828 0.043814 0.248415 O\n0.184091 0.815909 0.750000 O\n0.815909 0.184091 0.250000 O\n",
"nsites": 62,
"nelements": 6,
"elements": [
"Li",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-Li-N-O-S",
"density": 1.5679272364937,
"density_atomic": 0.10089629823270838,
"volume": 614.4923162295062,
"volume_molar": 5.968643910116965,
"formula_full": "Li4 H24 C6 S2 N12 O14",
"formula_reduced": "Li2H12C3SN6O7",
"formula_anonymous": "AB2C3D6E7F12",
"energy": -388.54710621,
"energy_per_atom": -6.26688880983871,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.59710621,
"band_gap": 5.0205,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.972000Z",
"spacegroup": 15
},
{
"id": "mp-1198838",
"created_at": "2022-09-04T14:45:57.671876Z",
"structure_string": "Cu4 H36 C12 N4 Cl8 O8\n1.0\n12.711160 0.000000 0.000000\n0.000000 7.257533 0.000000\n0.000000 0.823608 9.716959\nCu H C N Cl O\n4 36 12 4 8 8\ndirect\n0.306221 0.635054 0.361350 Cu\n0.806221 0.864946 0.638650 Cu\n0.693779 0.364946 0.638650 Cu\n0.193779 0.135054 0.361350 Cu\n0.379736 0.883365 0.502696 H\n0.879736 0.616635 0.497304 H\n0.620264 0.116635 0.497304 H\n0.120264 0.383365 0.502696 H\n0.474596 0.756310 0.463692 H\n0.974596 0.743690 0.536308 H\n0.525404 0.243690 0.536308 H\n0.025404 0.256310 0.463692 H\n0.500906 0.135608 0.117281 H\n0.000906 0.364392 0.882719 H\n0.499094 0.864392 0.882719 H\n0.999094 0.635608 0.117281 H\n0.605851 0.231333 0.010297 H\n0.105851 0.268667 0.989703 H\n0.394149 0.768667 0.989703 H\n0.894149 0.731333 0.010297 H\n0.631959 0.142029 0.183413 H\n0.131959 0.357971 0.816587 H\n0.368041 0.857971 0.816587 H\n0.868041 0.642029 0.183413 H\n0.610638 0.664245 0.177898 H\n0.110638 0.835755 0.822102 H\n0.389362 0.335755 0.822102 H\n0.889362 0.164245 0.177898 H\n0.696706 0.483153 0.242978 H\n0.196706 0.016847 0.757022 H\n0.303294 0.516847 0.757022 H\n0.803294 0.983153 0.242978 H\n0.679908 0.528374 0.060363 H\n0.179908 0.971626 0.939637 H\n0.320092 0.471626 0.939637 H\n0.820092 0.028374 0.060363 H\n0.402307 0.322652 0.218754 H\n0.902307 0.177348 0.781246 H\n0.597693 0.677348 0.781246 H\n0.097693 0.822652 0.218754 H\n0.574086 0.215645 0.115333 C\n0.074086 0.284355 0.884667 C\n0.425914 0.784355 0.884667 C\n0.925914 0.715645 0.115333 C\n0.640579 0.526746 0.160671 C\n0.140579 0.973254 0.839329 C\n0.359421 0.473254 0.839329 C\n0.859421 0.026746 0.160671 C\n0.461753 0.432571 0.219931 C\n0.961753 0.067429 0.780069 C\n0.538247 0.567429 0.780069 C\n0.038247 0.932571 0.219931 C\n0.553269 0.396821 0.163085 N\n0.053269 0.103179 0.836915 N\n0.446731 0.603179 0.836915 N\n0.946731 0.896821 0.163085 N\n0.169580 0.664267 0.510027 Cl\n0.669580 0.835733 0.489973 Cl\n0.830420 0.335733 0.489973 Cl\n0.330420 0.164267 0.510027 Cl\n0.209736 0.490105 0.211162 Cl\n0.709736 0.009895 0.788838 Cl\n0.790264 0.509895 0.788838 Cl\n0.290264 0.990105 0.211162 Cl\n0.442644 0.584052 0.271433 O\n0.942644 0.915948 0.728567 O\n0.557356 0.415948 0.728567 O\n0.057356 0.084052 0.271433 O\n0.401776 0.752165 0.497502 O\n0.901776 0.747835 0.502498 O\n0.598224 0.247835 0.502498 O\n0.098224 0.252165 0.497502 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Cu-H-N-O",
"density": 1.6713547530125012,
"density_atomic": 0.08032078078914111,
"volume": 896.4056286879867,
"volume_molar": 7.497612325021319,
"formula_full": "Cu4 H36 C12 N4 Cl8 O8",
"formula_reduced": "CuH9C3N(ClO)2",
"formula_anonymous": "ABC2D2E3F9",
"energy": -381.8831280799999,
"energy_per_atom": -5.303932334444443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.03112808,
"band_gap": 0.5570999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9994271,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.949000Z",
"spacegroup": 14
},
{
"id": "mp-1199286",
"created_at": "2022-09-04T14:45:40.410053Z",
"structure_string": "H50 C16 I2 N4 O4 F8\n1.0\n4.387460 7.519289 0.000000\n-4.387460 7.519289 0.000000\n0.000000 7.228448 12.257842\nH C I N O F\n50 16 2 4 4 8\ndirect\n0.850037 0.329535 0.132240 H\n0.329535 0.850037 0.132240 H\n0.149963 0.670465 0.867760 H\n0.670465 0.149963 0.867760 H\n0.542457 0.542457 0.808890 H\n0.457543 0.457543 0.191110 H\n0.758214 0.551507 0.789410 H\n0.551507 0.758214 0.789410 H\n0.241786 0.448493 0.210590 H\n0.448493 0.241786 0.210590 H\n0.800315 0.524112 0.529893 H\n0.524112 0.800315 0.529893 H\n0.199685 0.475888 0.470107 H\n0.475888 0.199685 0.470107 H\n0.132494 0.338801 0.114557 H\n0.338801 0.132494 0.114557 H\n0.867506 0.661199 0.885443 H\n0.661199 0.867506 0.885443 H\n0.972843 0.178019 0.284549 H\n0.178019 0.972843 0.284549 H\n0.027157 0.821981 0.715451 H\n0.821981 0.027157 0.715451 H\n0.683232 0.410585 0.660552 H\n0.410585 0.683232 0.660552 H\n0.316768 0.589415 0.339448 H\n0.589415 0.316768 0.339448 H\n0.914285 0.707954 0.610709 H\n0.707954 0.914285 0.610709 H\n0.085715 0.292046 0.389291 H\n0.292046 0.085715 0.389291 H\n0.811085 0.811085 0.501833 H\n0.188915 0.188915 0.498167 H\n0.249605 0.249605 0.998435 H\n0.750395 0.750395 0.001565 H\n0.966304 0.966304 0.296466 H\n0.033696 0.033696 0.703534 H\n0.898097 0.418883 0.641855 H\n0.418883 0.898097 0.641855 H\n0.101903 0.581117 0.358145 H\n0.581117 0.101903 0.358145 H\n0.962930 0.244792 0.014379 H\n0.244792 0.962930 0.014379 H\n0.037070 0.755208 0.985621 H\n0.755208 0.037070 0.985621 H\n0.843065 0.119662 0.140856 H\n0.119662 0.843065 0.140856 H\n0.156935 0.880338 0.859144 H\n0.880338 0.156935 0.859144 H\n0.282442 0.717558 0.500000 H\n0.717558 0.282442 0.500000 H\n0.627104 0.627104 0.768987 C\n0.372896 0.372896 0.231013 C\n0.770300 0.491955 0.618169 C\n0.491955 0.770300 0.618169 C\n0.229700 0.508045 0.381831 C\n0.508045 0.229700 0.381831 C\n0.213821 0.213821 0.087508 C\n0.786179 0.786179 0.912492 C\n0.925227 0.206006 0.103830 C\n0.206006 0.925227 0.103830 C\n0.074773 0.793994 0.896170 C\n0.793994 0.074773 0.896170 C\n0.050454 0.050454 0.260331 C\n0.949546 0.949546 0.739669 C\n0.784153 0.784153 0.589204 C\n0.215847 0.215847 0.410796 C\n0.710583 0.710583 0.260249 I\n0.289417 0.289417 0.739751 I\n0.668617 0.668617 0.648568 N\n0.331383 0.331383 0.351432 N\n0.098523 0.098523 0.138514 N\n0.901477 0.901477 0.861486 N\n0.944407 0.624479 0.177826 O\n0.624479 0.944407 0.177826 O\n0.055593 0.375521 0.822174 O\n0.375521 0.055593 0.822174 O\n0.618535 0.618535 0.189640 F\n0.381465 0.381465 0.810360 F\n0.792448 0.792448 0.342429 F\n0.207552 0.207552 0.657571 F\n0.351869 0.789796 0.412668 F\n0.789796 0.351869 0.412668 F\n0.648131 0.210204 0.587332 F\n0.210204 0.648131 0.587332 F\n",
"nsites": 84,
"nelements": 6,
"elements": [
"H",
"C",
"I",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-I-N-O",
"density": 1.5775972556398832,
"density_atomic": 0.10385928397600785,
"volume": 808.7866272927948,
"volume_molar": 5.798365374241511,
"formula_full": "H50 C16 I2 N4 O4 F8",
"formula_reduced": "H25C8IN2(OF2)2",
"formula_anonymous": "AB2C2D4E8F25",
"energy": -433.03392137,
"energy_per_atom": -5.155165730595238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -425.14592137,
"band_gap": 4.616,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008451,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.427000Z",
"spacegroup": 12
},
{
"id": "mp-1204228",
"created_at": "2022-09-04T14:41:59.577216Z",
"structure_string": "Na8 Li8 Co8 P8 O32 F8\n1.0\n6.352304 0.000000 0.000000\n0.000000 11.023381 0.000000\n0.000000 0.000000 11.457478\nNa Li Co P O F\n8 8 8 8 32 8\ndirect\n0.007996 0.223290 0.653384 Na\n0.492004 0.723290 0.846616 Na\n0.507996 0.776710 0.346616 Na\n0.992004 0.276710 0.153384 Na\n0.992004 0.776710 0.346616 Na\n0.507996 0.276710 0.153384 Na\n0.492004 0.223290 0.653384 Na\n0.007996 0.723290 0.846616 Na\n0.250000 0.273789 0.409655 Li\n0.250000 0.773789 0.090345 Li\n0.750000 0.726211 0.590345 Li\n0.750000 0.226211 0.909655 Li\n0.250000 0.949300 0.731807 Li\n0.250000 0.449300 0.768193 Li\n0.750000 0.050700 0.268193 Li\n0.750000 0.550700 0.231807 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.250000 0.041874 0.257428 P\n0.250000 0.541874 0.242572 P\n0.750000 0.958126 0.742572 P\n0.750000 0.458126 0.757428 P\n0.250000 0.246718 0.921550 P\n0.250000 0.746718 0.578450 P\n0.750000 0.753282 0.078450 P\n0.750000 0.253282 0.421550 P\n0.048128 0.180339 0.964502 O\n0.451872 0.680339 0.535498 O\n0.548128 0.819661 0.035498 O\n0.951872 0.319661 0.464502 O\n0.951872 0.819661 0.035498 O\n0.548128 0.319661 0.464502 O\n0.451872 0.180339 0.964502 O\n0.048128 0.680339 0.535498 O\n0.250000 0.266095 0.790026 O\n0.250000 0.766095 0.709974 O\n0.750000 0.733905 0.209974 O\n0.750000 0.233905 0.290026 O\n0.250000 0.181588 0.258286 O\n0.250000 0.681588 0.241714 O\n0.750000 0.818412 0.741714 O\n0.750000 0.318412 0.758286 O\n0.250000 0.375370 0.983892 O\n0.250000 0.875370 0.516108 O\n0.750000 0.624630 0.016108 O\n0.750000 0.124630 0.483892 O\n0.250000 0.491915 0.371192 O\n0.250000 0.991915 0.128808 O\n0.750000 0.508085 0.628808 O\n0.750000 0.008085 0.871192 O\n0.547412 0.007427 0.680065 O\n0.952588 0.507427 0.819935 O\n0.047412 0.992573 0.319935 O\n0.452588 0.492573 0.180065 O\n0.452588 0.992573 0.319935 O\n0.047412 0.492573 0.180065 O\n0.952588 0.007427 0.680065 O\n0.547412 0.507427 0.819935 O\n0.250000 0.127803 0.526819 F\n0.250000 0.627803 0.973181 F\n0.750000 0.872197 0.473181 F\n0.750000 0.372197 0.026819 F\n0.250000 0.441048 0.606043 F\n0.250000 0.941048 0.893957 F\n0.750000 0.558952 0.393957 F\n0.750000 0.058952 0.106043 F\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Na",
"Li",
"Co",
"P",
"O",
"F"
],
"chemical_system": "Co-F-Li-Na-O-P",
"density": 3.358490595766199,
"density_atomic": 0.08974233649853396,
"volume": 802.2969181460547,
"volume_molar": 6.710479128319083,
"formula_full": "Na8 Li8 Co8 P8 O32 F8",
"formula_reduced": "NaLiCoPO4F",
"formula_anonymous": "ABCDEF4",
"energy": -466.00142338,
"energy_per_atom": -6.472241991388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -427.21742338,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4751633,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.924000Z",
"spacegroup": 62
},
{
"id": "mp-1178630",
"created_at": "2022-09-04T14:42:02.943542Z",
"structure_string": "Zr6 B1 H42 C12 I13 O12\n1.0\n7.245881 -9.173755 0.000000\n7.245881 9.173755 0.000000\n-4.368689 0.000000 10.843207\nZr B H C I O\n6 1 42 12 13 12\ndirect\n0.018082 0.781862 0.881801 Zr\n0.781862 0.881801 0.018082 Zr\n0.881801 0.018082 0.781862 Zr\n0.981918 0.218138 0.118199 Zr\n0.218138 0.118199 0.981918 Zr\n0.118199 0.981918 0.218138 Zr\n0.000000 0.000000 0.000000 B\n0.732966 0.459392 0.594615 H\n0.459392 0.594615 0.732966 H\n0.594615 0.732966 0.459392 H\n0.267034 0.540608 0.405385 H\n0.540608 0.405385 0.267034 H\n0.405385 0.267034 0.540608 H\n0.205933 0.577957 0.824993 H\n0.577957 0.824993 0.205933 H\n0.824993 0.205933 0.577957 H\n0.794067 0.422043 0.175007 H\n0.422043 0.175007 0.794067 H\n0.175007 0.794067 0.422043 H\n0.066302 0.465674 0.718305 H\n0.465674 0.718305 0.066302 H\n0.718305 0.066302 0.465674 H\n0.933698 0.534326 0.281695 H\n0.534326 0.281695 0.933698 H\n0.281695 0.933698 0.534326 H\n0.094291 0.491625 0.880893 H\n0.491625 0.880893 0.094291 H\n0.880893 0.094291 0.491625 H\n0.905709 0.508375 0.119107 H\n0.508375 0.119107 0.905709 H\n0.119107 0.905709 0.508375 H\n0.825994 0.486910 0.440195 H\n0.486910 0.440195 0.825994 H\n0.440195 0.825994 0.486910 H\n0.174006 0.513090 0.559805 H\n0.513090 0.559805 0.174006 H\n0.559805 0.174006 0.513090 H\n0.722719 0.335051 0.402367 H\n0.335051 0.402367 0.722719 H\n0.402367 0.722719 0.335051 H\n0.277281 0.664949 0.597633 H\n0.664949 0.597633 0.277281 H\n0.597633 0.277281 0.664949 H\n0.885349 0.364049 0.465008 H\n0.364049 0.465008 0.885349 H\n0.465008 0.885349 0.364049 H\n0.114651 0.635951 0.534992 H\n0.635951 0.534992 0.114651 H\n0.534992 0.114651 0.635951 H\n0.106542 0.536209 0.809181 C\n0.536209 0.809181 0.106542 C\n0.809181 0.106542 0.536209 C\n0.893458 0.463791 0.190819 C\n0.463791 0.190819 0.893458 C\n0.190819 0.893458 0.463791 C\n0.808660 0.402524 0.468926 C\n0.402524 0.468926 0.808660 C\n0.468926 0.808660 0.402524 C\n0.191340 0.597476 0.531074 C\n0.597476 0.531074 0.191340 C\n0.531074 0.191340 0.597476 C\n0.143921 0.742108 0.111849 I\n0.742108 0.111849 0.143921 I\n0.111849 0.143921 0.742108 I\n0.856079 0.257892 0.888151 I\n0.257892 0.888151 0.856079 I\n0.888151 0.856079 0.257892 I\n0.781261 0.635048 0.893165 I\n0.635048 0.893165 0.781261 I\n0.893165 0.781261 0.635048 I\n0.218739 0.364952 0.106835 I\n0.364952 0.106835 0.218739 I\n0.106835 0.218739 0.364952 I\n0.500000 0.500000 0.500000 I\n0.047127 0.628237 0.814466 O\n0.628237 0.814466 0.047127 O\n0.814466 0.047127 0.628237 O\n0.952873 0.371763 0.185534 O\n0.371763 0.185534 0.952873 O\n0.185534 0.952873 0.371763 O\n0.803062 0.427638 0.592765 O\n0.427638 0.592765 0.803062 O\n0.592765 0.803062 0.427638 O\n0.196938 0.572362 0.407236 O\n0.572362 0.407235 0.196938 O\n0.407235 0.196938 0.572362 O\n",
"nsites": 86,
"nelements": 6,
"elements": [
"Zr",
"B",
"H",
"C",
"I",
"O"
],
"chemical_system": "B-C-H-I-O-Zr",
"density": 2.979293584927582,
"density_atomic": 0.05965850584769038,
"volume": 1441.5379463166594,
"volume_molar": 10.094353980930519,
"formula_full": "Zr6 B1 H42 C12 I13 O12",
"formula_reduced": "Zr6BH42C12I13O12",
"formula_anonymous": "AB6C12D12E13F42",
"energy": -450.30846673,
"energy_per_atom": -5.236144961976745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -442.06446673,
"band_gap": 1.1426,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.713000Z",
"spacegroup": 148
},
{
"id": "mp-1203028",
"created_at": "2022-09-04T14:41:58.725142Z",
"structure_string": "Ga4 As4 H20 C4 N4 O20\n1.0\n4.704464 0.000000 -0.459577\n0.000000 6.182951 0.000000\n-0.311088 0.000000 19.291074\nGa As H C N O\n4 4 20 4 4 20\ndirect\n0.992695 0.865576 0.746166 Ga\n0.007305 0.365576 0.753834 Ga\n0.007305 0.134424 0.253834 Ga\n0.992695 0.634424 0.246166 Ga\n0.511517 0.107501 0.845632 As\n0.488483 0.607501 0.654368 As\n0.488483 0.892499 0.154368 As\n0.511517 0.392499 0.345632 As\n0.095459 0.115938 0.065942 H\n0.904541 0.615938 0.434058 H\n0.904541 0.884062 0.934058 H\n0.095459 0.384062 0.565942 H\n0.856878 0.294027 0.092435 H\n0.143122 0.794027 0.407565 H\n0.143122 0.705973 0.907565 H\n0.856878 0.205973 0.592435 H\n0.793904 0.175951 0.011734 H\n0.206096 0.675951 0.488266 H\n0.206096 0.824049 0.988266 H\n0.793904 0.324049 0.511734 H\n0.265167 0.482187 0.054656 H\n0.734833 0.982187 0.445344 H\n0.734833 0.517813 0.945344 H\n0.265167 0.017813 0.554656 H\n0.209500 0.335485 0.974158 H\n0.790500 0.835485 0.525842 H\n0.790500 0.664515 0.025842 H\n0.209500 0.164515 0.474158 H\n0.103136 0.413505 0.015355 C\n0.896864 0.913505 0.484645 C\n0.896864 0.586495 0.984645 C\n0.103136 0.086495 0.515355 C\n0.948446 0.241554 0.049150 N\n0.051554 0.741554 0.450850 N\n0.051554 0.758446 0.950850 N\n0.948446 0.258446 0.549150 N\n0.653285 0.078460 0.929748 O\n0.346715 0.578460 0.570252 O\n0.346715 0.921540 0.070252 O\n0.653285 0.421540 0.429748 O\n0.310301 0.880144 0.822713 O\n0.689699 0.380144 0.677287 O\n0.689699 0.119856 0.177287 O\n0.310301 0.619856 0.322713 O\n0.317165 0.342332 0.831684 O\n0.682835 0.842332 0.668316 O\n0.682835 0.657668 0.168316 O\n0.317165 0.157668 0.331684 O\n0.790827 0.112459 0.793108 O\n0.209173 0.612459 0.706892 O\n0.209173 0.887541 0.206892 O\n0.790827 0.387541 0.293108 O\n0.132035 0.119376 0.698298 O\n0.867965 0.619376 0.801702 O\n0.867965 0.880624 0.301702 O\n0.132035 0.380624 0.198298 O\n",
"nsites": 56,
"nelements": 6,
"elements": [
"Ga",
"As",
"H",
"C",
"N",
"O"
],
"chemical_system": "As-C-Ga-H-N-O",
"density": 3.031516592504477,
"density_atomic": 0.09995634510345604,
"volume": 560.2445741892554,
"volume_molar": 6.024770867489212,
"formula_full": "Ga4 As4 H20 C4 N4 O20",
"formula_reduced": "GaAsH5CNO5",
"formula_anonymous": "ABCDE5F5",
"energy": -325.34698772,
"energy_per_atom": -5.809767637857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.16298772,
"band_gap": 0.2317,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0014724,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.712000Z",
"spacegroup": 14
},
{
"id": "mp-1210852",
"created_at": "2022-09-04T14:42:05.773709Z",
"structure_string": "Na2 Ni1 H20 C12 N12 O18\n1.0\n7.274038 0.000000 0.000000\n-0.942894 10.445794 0.000000\n-3.422232 -4.388250 8.965836\nNa Ni H C N O\n2 1 20 12 12 18\ndirect\n0.703873 0.401700 0.466067 Na\n0.296127 0.598300 0.533933 Na\n0.000000 0.000000 0.000000 Ni\n0.741738 0.690177 0.685524 H\n0.258262 0.309823 0.314476 H\n0.300612 0.901805 0.729176 H\n0.699388 0.098195 0.270824 H\n0.721132 0.837711 0.032740 H\n0.278868 0.162289 0.967260 H\n0.305023 0.405267 0.239524 H\n0.694977 0.594733 0.760476 H\n0.813423 0.439774 0.116304 H\n0.186577 0.560226 0.883696 H\n0.391891 0.116907 0.100942 H\n0.608109 0.883093 0.899058 H\n0.259096 0.629881 0.137772 H\n0.740904 0.370119 0.862228 H\n0.254641 0.805682 0.803173 H\n0.745359 0.194318 0.196827 H\n0.265388 0.986881 0.493081 H\n0.734612 0.013119 0.506919 H\n0.801319 0.788359 0.466121 H\n0.198681 0.211641 0.533879 H\n0.816000 0.603901 0.305026 C\n0.184000 0.396099 0.694974 C\n0.183546 0.798575 0.086881 C\n0.816454 0.201425 0.913119 C\n0.744400 0.610620 0.066324 C\n0.255600 0.389380 0.933676 C\n0.272936 0.798811 0.329809 C\n0.727064 0.201189 0.670191 C\n0.813045 0.996495 0.709072 C\n0.186955 0.003505 0.290928 C\n0.740252 0.810999 0.267452 C\n0.259748 0.189001 0.732548 C\n0.151855 0.930918 0.144192 N\n0.848145 0.069082 0.855808 N\n0.247977 0.935630 0.381208 N\n0.752023 0.064370 0.618792 N\n0.722955 0.745720 0.124042 N\n0.277045 0.254280 0.875958 N\n0.243595 0.734886 0.181440 N\n0.756405 0.265114 0.818559 N\n0.792754 0.542835 0.158512 N\n0.207246 0.457165 0.841488 N\n0.784120 0.738127 0.354805 N\n0.215880 0.261873 0.645195 N\n0.718670 0.935633 0.325321 O\n0.281330 0.064367 0.674679 O\n0.276341 0.455700 0.067567 O\n0.723659 0.544300 0.932433 O\n0.156067 0.734348 0.951855 O\n0.843933 0.265652 0.048145 O\n0.336104 0.821360 0.750143 O\n0.663896 0.178640 0.249857 O\n0.837661 0.872737 0.656271 O\n0.162339 0.127263 0.343729 O\n0.863706 0.542903 0.386786 O\n0.136294 0.457097 0.613214 O\n0.340046 0.400758 0.335746 O\n0.659954 0.599242 0.664254 O\n0.263203 0.097638 0.018277 O\n0.736797 0.902362 0.981723 O\n0.681506 0.262149 0.588715 O\n0.318494 0.737851 0.411285 O\n",
"nsites": 65,
"nelements": 6,
"elements": [
"Na",
"Ni",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Na-Ni-O",
"density": 1.7672463965512075,
"density_atomic": 0.09541255891919984,
"volume": 681.2520357518687,
"volume_molar": 6.311685618975855,
"formula_full": "Na2 Ni1 H20 C12 N12 O18",
"formula_reduced": "Na2NiH20C12(N2O3)6",
"formula_anonymous": "AB2C12D12E18F20",
"energy": -444.87125262,
"energy_per_atom": -6.84417311723077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -425.63225262,
"band_gap": 2.9985,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003441,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.289000Z",
"spacegroup": 2
},
{
"id": "mp-699265",
"created_at": "2022-09-04T14:41:58.829155Z",
"structure_string": "B2 H12 Ru6 C12 O38 F8\n1.0\n6.815649 0.000000 0.000000\n0.000000 11.210690 0.000000\n0.000000 0.000000 14.509670\nB H Ru C O F\n2 12 6 12 38 8\ndirect\n0.103348 0.500000 0.287545 B\n0.896652 0.000000 0.787545 B\n0.038023 0.763578 0.895593 H\n0.038023 0.236422 0.895593 H\n0.961977 0.736422 0.395593 H\n0.961977 0.263578 0.395593 H\n0.329763 0.758145 0.733131 H\n0.329763 0.241855 0.733131 H\n0.670237 0.741855 0.233131 H\n0.670237 0.258145 0.233131 H\n0.667410 0.500000 0.219884 H\n0.332590 0.000000 0.719884 H\n0.995911 0.500000 0.039424 H\n0.004089 0.000000 0.539424 H\n0.714571 0.500000 0.789775 Ru\n0.285429 0.000000 0.289775 Ru\n0.509467 0.658899 0.983324 Ru\n0.509467 0.341101 0.983324 Ru\n0.490533 0.841101 0.483324 Ru\n0.490533 0.158899 0.483324 Ru\n0.909366 0.704536 0.894763 C\n0.909366 0.295464 0.894763 C\n0.090634 0.795464 0.394763 C\n0.090634 0.204536 0.394763 C\n0.417132 0.702615 0.780269 C\n0.417132 0.297385 0.780269 C\n0.582868 0.797385 0.280269 C\n0.582868 0.202615 0.280269 C\n0.628872 0.500000 0.146202 C\n0.371128 0.000000 0.646202 C\n0.153242 0.500000 0.022137 C\n0.846758 0.000000 0.522137 C\n0.575884 0.500000 0.922919 O\n0.424116 0.000000 0.422919 O\n0.910270 0.625572 0.832106 O\n0.910270 0.374428 0.832106 O\n0.089730 0.874428 0.332106 O\n0.089730 0.125572 0.332106 O\n0.522409 0.624067 0.742060 O\n0.522409 0.375933 0.742060 O\n0.477591 0.875933 0.242060 O\n0.477591 0.124067 0.242060 O\n0.784140 0.722245 0.957820 O\n0.784140 0.277755 0.957820 O\n0.215860 0.777755 0.457820 O\n0.215860 0.222245 0.457820 O\n0.394043 0.725274 0.865111 O\n0.394043 0.274726 0.865111 O\n0.605957 0.774726 0.365111 O\n0.605957 0.225274 0.365111 O\n0.612014 0.602068 0.109576 O\n0.612014 0.397932 0.109576 O\n0.387986 0.897932 0.609576 O\n0.387986 0.102068 0.609576 O\n0.229085 0.602187 0.012388 O\n0.229085 0.397813 0.012388 O\n0.770915 0.897813 0.512388 O\n0.770915 0.102187 0.512388 O\n0.833200 0.500000 0.685747 O\n0.166800 0.000000 0.185747 O\n0.449707 0.790177 0.036507 O\n0.449707 0.209823 0.036507 O\n0.550293 0.709823 0.536507 O\n0.550293 0.290177 0.536507 O\n0.593168 0.500000 0.438968 O\n0.406832 0.000000 0.938968 O\n0.007307 0.698522 0.629648 O\n0.007307 0.301478 0.629648 O\n0.992693 0.801478 0.129648 O\n0.992693 0.198522 0.129648 O\n0.068839 0.603586 0.233142 F\n0.068839 0.396414 0.233142 F\n0.931161 0.896414 0.733142 F\n0.931161 0.103586 0.733142 F\n0.973867 0.500000 0.364058 F\n0.026133 0.000000 0.864058 F\n0.301212 0.500000 0.317868 F\n0.698788 0.000000 0.817868 F\n",
"nsites": 78,
"nelements": 6,
"elements": [
"B",
"H",
"Ru",
"C",
"O",
"F"
],
"chemical_system": "B-C-F-H-O-Ru",
"density": 2.312938137616921,
"density_atomic": 0.0703554114817381,
"volume": 1108.6567238718542,
"volume_molar": 8.559598520098408,
"formula_full": "B2 H12 Ru6 C12 O38 F8",
"formula_reduced": "BH6Ru3C6O19F4",
"formula_anonymous": "AB3C4D6E6F19",
"energy": -509.6761347900001,
"energy_per_atom": -6.534309420384616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -479.87413479,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9555722,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.987000Z",
"spacegroup": 31
},
{
"id": "mp-1210735",
"created_at": "2022-09-04T14:42:05.714904Z",
"structure_string": "Mg1 H8 C6 S2 N2 O8\n1.0\n5.121768 0.024541 0.583213\n2.182880 7.091969 0.638615\n0.220773 -0.066326 8.225368\nMg H C S N O\n1 8 6 2 2 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.260153 0.195829 0.770109 H\n0.739847 0.804171 0.229891 H\n0.512664 0.992631 0.180519 H\n0.487336 0.007369 0.819481 H\n0.238842 0.630646 0.096635 H\n0.761158 0.369354 0.903365 H\n0.461476 0.703396 0.981111 H\n0.538524 0.296604 0.018889 H\n0.480125 0.416486 0.538461 C\n0.519875 0.583514 0.461539 C\n0.108993 0.298458 0.206264 C\n0.891007 0.701542 0.793736 C\n0.137590 0.617512 0.674913 C\n0.862410 0.382488 0.325087 C\n0.727818 0.225707 0.453298 S\n0.272182 0.774293 0.546702 S\n0.264124 0.435187 0.657476 N\n0.735876 0.564813 0.342524 N\n0.280028 0.748010 0.050158 O\n0.719972 0.251990 0.949842 O\n0.286406 0.065166 0.815920 O\n0.713594 0.934834 0.184080 O\n0.246516 0.402896 0.136062 O\n0.753484 0.597104 0.863938 O\n0.164102 0.121296 0.187634 O\n0.835898 0.878704 0.812366 O\n",
"nsites": 27,
"nelements": 6,
"elements": [
"Mg",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-Mg-N-O-S",
"density": 1.8113025347853524,
"density_atomic": 0.09073931989252064,
"volume": 297.55567963239196,
"volume_molar": 6.636748839569369,
"formula_full": "Mg1 H8 C6 S2 N2 O8",
"formula_reduced": "MgH8C6S2(NO4)2",
"formula_anonymous": "AB2C2D6E8F8",
"energy": -177.93132347,
"energy_per_atom": -6.590049017407408,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.70732347,
"band_gap": 2.7395,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015387,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.436000Z",
"spacegroup": 2
}
]
}