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=138",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=136",
"results": [
{
"id": "mp-696825",
"created_at": "2022-09-04T14:45:55.401942Z",
"structure_string": "Ca4 Al4 Fe2 Si6 H2 O26\n1.0\n5.715017 0.000000 0.000000\n0.000000 9.008291 0.000000\n0.000000 4.396102 9.269853\nCa Al Fe Si H O\n4 4 2 6 2 26\ndirect\n0.250000 0.244934 0.151108 Ca\n0.750000 0.755066 0.848892 Ca\n0.250000 0.393744 0.423763 Ca\n0.750000 0.606256 0.576237 Ca\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.750000 0.706110 0.224263 Fe\n0.250000 0.293890 0.775737 Fe\n0.250000 0.661224 0.047415 Si\n0.750000 0.338776 0.952585 Si\n0.750000 0.314028 0.274865 Si\n0.250000 0.685972 0.725135 Si\n0.250000 0.816137 0.319010 Si\n0.750000 0.183863 0.680990 Si\n0.750000 0.945137 0.325745 H\n0.250000 0.054863 0.674255 H\n0.493310 0.767239 0.039530 O\n0.993310 0.232761 0.960470 O\n0.506690 0.232761 0.960470 O\n0.006690 0.767239 0.039530 O\n0.480628 0.695479 0.357271 O\n0.980628 0.304521 0.642729 O\n0.519372 0.304521 0.642729 O\n0.019372 0.695479 0.357271 O\n0.513775 0.203478 0.338376 O\n0.013775 0.796522 0.661624 O\n0.486225 0.796522 0.661624 O\n0.986225 0.203478 0.338376 O\n0.750000 0.948666 0.128348 O\n0.250000 0.051334 0.871652 O\n0.250000 0.958184 0.145992 O\n0.750000 0.041816 0.854008 O\n0.250000 0.932527 0.408155 O\n0.750000 0.067473 0.591845 O\n0.250000 0.485516 0.181522 O\n0.750000 0.514484 0.818478 O\n0.750000 0.471489 0.310943 O\n0.250000 0.528511 0.689057 O\n0.750000 0.374467 0.098251 O\n0.250000 0.625533 0.901749 O\n0.750000 0.916366 0.429911 O\n0.250000 0.083634 0.570089 O\n",
"nsites": 44,
"nelements": 6,
"elements": [
"Ca",
"Al",
"Fe",
"Si",
"H",
"O"
],
"chemical_system": "Al-Ca-Fe-H-O-Si",
"density": 3.3627289123001893,
"density_atomic": 0.09219765936000254,
"volume": 477.2355426963063,
"volume_molar": 6.5317718495276065,
"formula_full": "Ca4 Al4 Fe2 Si6 H2 O26",
"formula_reduced": "Ca2Al2FeSi3HO13",
"formula_anonymous": "ABC2D2E3F13",
"energy": -343.42953641,
"energy_per_atom": -7.80521673659091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.05553641,
"band_gap": 2.1070999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0009556,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.783000Z",
"spacegroup": 11
},
{
"id": "mp-1233039",
"created_at": "2022-09-04T14:45:59.084694Z",
"structure_string": "K2 Ba1 Mg1 Co1 N6 O12\n1.0\n6.867137 0.710541 -4.491733\n-1.568674 6.723221 -4.491733\n-0.449974 -0.631315 8.342144\nK Ba Mg Co N O\n2 1 1 1 6 12\ndirect\n0.295818 0.795818 0.500000 K\n0.795819 0.295819 0.500000 K\n0.602021 0.602021 0.000000 Ba\n0.350270 0.350270 0.000000 Mg\n0.993764 0.993764 0.000000 Co\n0.196558 0.785612 0.000000 N\n0.785613 0.196559 0.000001 N\n0.195053 0.195054 0.441423 N\n0.753631 0.753631 0.558577 N\n0.157611 0.157612 0.999999 N\n0.841558 0.841558 0.000000 N\n0.614524 0.157244 0.802043 O\n0.812481 0.355202 0.197958 O\n0.157244 0.614524 0.802043 O\n0.355201 0.812481 0.197957 O\n0.325886 0.111794 0.000001 O\n0.596013 0.596014 0.396520 O\n0.891940 0.678206 0.000000 O\n0.678207 0.891940 0.000000 O\n0.801159 0.801159 0.473531 O\n0.327627 0.327627 0.526469 O\n0.199493 0.199494 0.603480 O\n0.111793 0.325885 0.000000 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
"K",
"Ba",
"Mg",
"Co",
"N",
"O"
],
"chemical_system": "Ba-Co-K-Mg-N-O",
"density": 2.663325540869617,
"density_atomic": 0.06417858915273257,
"volume": 358.3749705881578,
"volume_molar": 9.383410946707592,
"formula_full": "K2 Ba1 Mg1 Co1 N6 O12",
"formula_reduced": "K2BaMgCo(NO2)6",
"formula_anonymous": "ABCD2E6F12",
"energy": -146.95028806,
"energy_per_atom": -6.389142959130434,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.06828806,
"band_gap": 0.1091999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0075059,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.003000Z",
"spacegroup": 42
},
{
"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-766539",
"created_at": "2022-09-04T14:45:58.550617Z",
"structure_string": "Li12 Fe1 Ni3 P4 C4 O28\n1.0\n6.446846 0.000000 0.000000\n0.000000 8.377666 0.000000\n0.000000 0.794319 9.909994\nLi Fe Ni P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.901653 0.618550 Li\n0.000000 0.904889 0.117795 Li\n0.229443 0.723573 0.876464 Li\n0.770557 0.723573 0.876464 Li\n0.230020 0.724679 0.377067 Li\n0.769980 0.724679 0.377067 Li\n0.728724 0.276595 0.623353 Li\n0.271276 0.276595 0.623353 Li\n0.727567 0.276458 0.122166 Li\n0.272433 0.276458 0.122166 Li\n0.500000 0.096871 0.882222 Li\n0.500000 0.097149 0.382832 Li\n0.000000 0.337277 0.390424 Fe\n0.500000 0.667272 0.604402 Ni\n0.500000 0.667784 0.103316 Ni\n0.000000 0.332676 0.896895 Ni\n0.000000 0.585759 0.641337 P\n0.000000 0.588379 0.138330 P\n0.500000 0.415005 0.860585 P\n0.500000 0.414214 0.360489 P\n0.500000 0.960757 0.648431 C\n0.500000 0.961032 0.148452 C\n0.000000 0.039361 0.851488 C\n0.000000 0.033468 0.352253 C\n0.500000 0.923428 0.524392 O\n0.000000 0.891942 0.821047 O\n0.500000 0.924164 0.024445 O\n0.500000 0.844287 0.743505 O\n0.000000 0.886573 0.320897 O\n0.500000 0.844388 0.243555 O\n0.187108 0.690531 0.589297 O\n0.812892 0.690531 0.589297 O\n0.187372 0.691973 0.085754 O\n0.812628 0.691973 0.085754 O\n0.500000 0.582336 0.914793 O\n0.000000 0.563095 0.798864 O\n0.500000 0.581591 0.415484 O\n0.000000 0.569880 0.295770 O\n0.500000 0.437572 0.702915 O\n0.000000 0.418176 0.586458 O\n0.500000 0.437399 0.202920 O\n0.000000 0.417761 0.088243 O\n0.312854 0.309345 0.912104 O\n0.687146 0.309345 0.912104 O\n0.685721 0.308689 0.412155 O\n0.314279 0.308689 0.412155 O\n0.000000 0.156074 0.756289 O\n0.500000 0.108419 0.679094 O\n0.000000 0.149458 0.255993 O\n0.000000 0.077251 0.975419 O\n0.500000 0.108694 0.179481 O\n0.000000 0.070282 0.475911 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"Fe",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Ni-O-P",
"density": 2.901223511340845,
"density_atomic": 0.0971537602120194,
"volume": 535.2340443284954,
"volume_molar": 6.198566835558229,
"formula_full": "Li12 Fe1 Ni3 P4 C4 O28",
"formula_reduced": "Li12FeNi3P4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -365.81394999,
"energy_per_atom": -7.034883653653846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.69894999,
"band_gap": 3.0772000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.789000Z",
"spacegroup": 6
},
{
"id": "mp-1203355",
"created_at": "2022-09-04T14:45:59.706548Z",
"structure_string": "K4 Na4 Al24 Si24 H16 O96\n1.0\n9.060489 0.000000 0.000000\n0.000406 10.422565 0.000000\n-0.023520 -1.916510 19.883824\nK Na Al Si H O\n4 4 24 24 16 96\ndirect\n0.599147 0.251274 0.749907 K\n0.901708 0.999715 0.249841 K\n0.097247 0.497853 0.749982 K\n0.902141 0.499978 0.249840 K\n0.423889 0.250265 0.249435 Na\n0.123289 0.001378 0.748731 Na\n0.569877 0.748033 0.750890 Na\n0.424272 0.749458 0.250188 Na\n0.085001 0.122408 0.500804 Al\n0.259021 0.228249 0.637919 Al\n0.084199 0.376511 0.998837 Al\n0.258197 0.269176 0.861973 Al\n0.913291 0.374001 0.498241 Al\n0.737565 0.266475 0.361800 Al\n0.911361 0.125656 0.001501 Al\n0.737053 0.233190 0.137964 Al\n0.583393 0.371314 0.498827 Al\n0.582164 0.128372 0.000621 Al\n0.414154 0.123347 0.500943 Al\n0.413503 0.376131 0.998988 Al\n0.085195 0.622980 0.501074 Al\n0.259518 0.729147 0.638010 Al\n0.083796 0.877384 0.998607 Al\n0.256651 0.772552 0.861416 Al\n0.912483 0.873593 0.498579 Al\n0.737461 0.766369 0.361791 Al\n0.912244 0.626027 0.000988 Al\n0.737278 0.733306 0.137787 Al\n0.583174 0.870658 0.499118 Al\n0.582309 0.629089 0.000749 Al\n0.414242 0.623503 0.500473 Al\n0.412706 0.876456 0.998914 Al\n0.928963 0.225735 0.636847 Si\n0.927376 0.271462 0.863074 Si\n0.069826 0.269127 0.362360 Si\n0.069352 0.230483 0.137420 Si\n0.430494 0.488792 0.637794 Si\n0.756487 0.472434 0.636011 Si\n0.428273 0.010626 0.861113 Si\n0.753349 0.027484 0.863335 Si\n0.566904 0.006955 0.361750 Si\n0.243165 0.024748 0.362877 Si\n0.566744 0.492830 0.138251 Si\n0.242880 0.474769 0.136765 Si\n0.929469 0.728159 0.637510 Si\n0.927451 0.774220 0.861861 Si\n0.069737 0.769247 0.362545 Si\n0.069476 0.730433 0.136978 Si\n0.429622 0.986971 0.638535 Si\n0.755116 0.970018 0.636796 Si\n0.428014 0.512791 0.861929 Si\n0.754574 0.529686 0.863183 Si\n0.566863 0.506825 0.361158 Si\n0.243051 0.524864 0.362832 Si\n0.566328 0.992752 0.138128 Si\n0.242607 0.974882 0.136858 Si\n0.656736 0.178286 0.555454 H\n0.656565 0.321889 0.945613 H\n0.341452 0.315987 0.444486 H\n0.340756 0.183520 0.054902 H\n0.145369 0.434985 0.567198 H\n0.142074 0.064704 0.931910 H\n0.853663 0.060153 0.430393 H\n0.853698 0.439811 0.069239 H\n0.656836 0.677553 0.554860 H\n0.654685 0.821912 0.943902 H\n0.340993 0.816628 0.444939 H\n0.340370 0.683371 0.055157 H\n0.142438 0.936364 0.569102 H\n0.142794 0.563201 0.931064 H\n0.853919 0.560963 0.430990 H\n0.852641 0.938559 0.068900 H\n0.943544 0.229196 0.555008 O\n0.249449 0.185032 0.550923 O\n0.565537 0.224218 0.548833 O\n0.084004 0.197940 0.672688 O\n0.805891 0.119785 0.658663 O\n0.865520 0.368512 0.668984 O\n0.940643 0.270092 0.945077 O\n0.248765 0.312716 0.949004 O\n0.564911 0.275781 0.950900 O\n0.082932 0.295408 0.827818 O\n0.808083 0.380734 0.840666 O\n0.863437 0.129740 0.830235 O\n0.056349 0.267608 0.444395 O\n0.748256 0.310668 0.448608 O\n0.432764 0.270147 0.450995 O\n0.913131 0.293644 0.327695 O\n0.191490 0.375666 0.339216 O\n0.132671 0.126910 0.330039 O\n0.055307 0.231955 0.055417 O\n0.747015 0.188946 0.051158 O\n0.432230 0.229340 0.048811 O\n0.912813 0.206006 0.172072 O\n0.191188 0.124037 0.160671 O\n0.132532 0.372728 0.169680 O\n0.448972 0.481204 0.555137 O\n0.751366 0.444176 0.554758 O\n0.058582 0.474760 0.549377 O\n0.593646 0.452083 0.668896 O\n0.304312 0.390266 0.658903 O\n0.390171 0.130407 0.672308 O\n0.446582 0.019261 0.943862 O\n0.748873 0.055810 0.944668 O\n0.056056 0.025306 0.950475 O\n0.590635 0.049373 0.830404 O\n0.299801 0.106465 0.838520 O\n0.387575 0.369410 0.828163 O\n0.547377 0.013312 0.444362 O\n0.247110 0.052129 0.444250 O\n0.939163 0.021559 0.449992 O\n0.405645 0.047774 0.329741 O\n0.694846 0.104076 0.341180 O\n0.603666 0.362353 0.326633 O\n0.547134 0.486381 0.055681 O\n0.246713 0.447035 0.055400 O\n0.939241 0.478204 0.049690 O\n0.405439 0.452003 0.170116 O\n0.694470 0.395518 0.158964 O\n0.603213 0.137101 0.172859 O\n0.942887 0.729381 0.555351 O\n0.250111 0.685719 0.551017 O\n0.565464 0.723435 0.548516 O\n0.085094 0.701052 0.672259 O\n0.807837 0.621213 0.659990 O\n0.868430 0.870793 0.670125 O\n0.942889 0.770791 0.943860 O\n0.248142 0.815802 0.948385 O\n0.563732 0.776076 0.951050 O\n0.082243 0.804463 0.826528 O\n0.802049 0.877999 0.839884 O\n0.865642 0.631006 0.829904 O\n0.056274 0.767703 0.444593 O\n0.747975 0.810190 0.448623 O\n0.432349 0.770433 0.450817 O\n0.913091 0.793782 0.327830 O\n0.191518 0.875588 0.339244 O\n0.132499 0.627059 0.330092 O\n0.055687 0.732075 0.054899 O\n0.747650 0.689484 0.050956 O\n0.431423 0.729542 0.048665 O\n0.913068 0.705868 0.171724 O\n0.191383 0.624011 0.160176 O\n0.132288 0.872559 0.169527 O\n0.448612 0.979713 0.555902 O\n0.749704 0.941576 0.555479 O\n0.057190 0.975033 0.549402 O\n0.592275 0.947010 0.670117 O\n0.300825 0.891579 0.661104 O\n0.393034 0.632803 0.672680 O\n0.448060 0.519311 0.944460 O\n0.749430 0.557758 0.944429 O\n0.056998 0.524190 0.950061 O\n0.591101 0.550986 0.829968 O\n0.301304 0.610780 0.840718 O\n0.391842 0.866450 0.826335 O\n0.547576 0.513365 0.443717 O\n0.247343 0.552471 0.444206 O\n0.940054 0.521983 0.449811 O\n0.405325 0.547583 0.329343 O\n0.694323 0.604237 0.340406 O\n0.603555 0.862643 0.326977 O\n0.546278 0.986336 0.055528 O\n0.246155 0.947627 0.055478 O\n0.938396 0.977608 0.049861 O\n0.405206 0.951894 0.170086 O\n0.694309 0.895559 0.158694 O\n0.603573 0.637278 0.172838 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"K",
"Na",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-K-Na-O-Si",
"density": 2.760959898896188,
"density_atomic": 0.08947117104481028,
"volume": 1877.6998002614691,
"volume_molar": 6.730816965594316,
"formula_full": "K4 Na4 Al24 Si24 H16 O96",
"formula_reduced": "KNaAl6Si6(HO6)4",
"formula_anonymous": "ABC4D6E6F24",
"energy": -1262.37880228,
"energy_per_atom": -7.514159537380952,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1196.42680228,
"band_gap": 4.4606,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027597,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.884000Z",
"spacegroup": 1
},
{
"id": "mp-1235066",
"created_at": "2022-09-04T14:45:55.409655Z",
"structure_string": "Ba6 Li1 Nb2 Ir1 Cl2 O12\n1.0\n6.268023 -0.219060 -0.194325\n-3.323697 5.318686 0.194307\n-0.482917 0.278810 15.040217\nBa Li Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.306865 0.693147 0.377649 Ba\n0.315636 0.684374 0.796246 Ba\n0.656875 0.343129 0.641683 Ba\n0.652619 0.347398 0.926417 Ba\n0.357249 0.642763 0.058173 Ba\n0.713122 0.286903 0.197919 Ba\n0.499584 0.500387 0.272318 Li\n0.003116 0.996897 0.814586 Nb\n0.008156 0.991807 0.185168 Nb\n0.005701 0.994312 0.004584 Ir\n0.640118 0.359879 0.409812 Cl\n0.304751 0.695257 0.582968 Cl\n0.175128 0.296374 0.911462 O\n0.334227 0.149952 0.763485 O\n0.156676 0.317717 0.250190 O\n0.850071 0.665787 0.763485 O\n0.852055 0.147957 0.745852 O\n0.820271 0.685583 0.096451 O\n0.159851 0.840077 0.251588 O\n0.314416 0.179727 0.096464 O\n0.852176 0.147822 0.077098 O\n0.703638 0.824883 0.911458 O\n0.682250 0.843297 0.250178 O\n0.156281 0.843739 0.927264 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Ba",
"Li",
"Nb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Ir-Li-Nb-O",
"density": 4.989690046870084,
"density_atomic": 0.04899791520394925,
"volume": 489.8167585315057,
"volume_molar": 12.290606110348575,
"formula_full": "Ba6 Li1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6LiNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -172.78886033,
"energy_per_atom": -7.199535847083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.31686033,
"band_gap": 1.3188000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.421000Z",
"spacegroup": 8
},
{
"id": "mp-760034",
"created_at": "2022-09-04T14:45:40.863253Z",
"structure_string": "Li6 V3 Fe3 P6 H6 O30\n1.0\n5.436108 0.000000 0.000000\n-2.074880 7.108811 0.000000\n-1.226806 -1.306806 14.225982\nLi V Fe P H O\n6 3 3 6 6 30\ndirect\n0.684467 0.258904 0.082066 Li\n0.648942 0.074043 0.251273 Li\n0.351058 0.925957 0.748727 Li\n0.315533 0.741096 0.917934 Li\n0.018266 0.591545 0.416236 Li\n0.981734 0.408455 0.583764 Li\n0.833830 0.833523 0.833011 V\n0.500000 0.000000 0.500000 V\n0.166170 0.166477 0.166989 V\n0.833138 0.333377 0.833359 Fe\n0.500000 0.500000 0.500000 Fe\n0.166862 0.666623 0.166641 Fe\n0.635068 0.507105 0.275037 P\n0.697974 0.826025 0.058804 P\n0.302026 0.173975 0.941196 P\n0.364932 0.492895 0.724963 P\n0.969775 0.839801 0.607283 P\n0.030225 0.160199 0.392717 P\n0.772023 0.051292 0.713011 H\n0.562074 0.279947 0.619910 H\n0.227977 0.948708 0.286989 H\n0.437926 0.720053 0.380090 H\n0.104900 0.384333 0.046345 H\n0.895100 0.615667 0.953655 H\n0.703738 0.884857 0.956961 O\n0.790207 0.008368 0.128972 O\n0.796483 0.969801 0.590900 O\n0.742272 0.055711 0.398416 O\n0.731580 0.055489 0.779366 O\n0.590675 0.275167 0.934810 O\n0.543020 0.325015 0.204426 O\n0.626133 0.448039 0.377046 O\n0.601810 0.277850 0.553531 O\n0.209793 0.991632 0.871028 O\n0.296262 0.115143 0.043039 O\n0.268420 0.944511 0.220634 O\n0.538084 0.361583 0.741692 O\n0.461916 0.638417 0.258308 O\n0.257728 0.944289 0.601584 O\n0.409325 0.724833 0.065190 O\n0.203517 0.030199 0.409100 O\n0.128906 0.305384 0.924682 O\n0.398190 0.722150 0.446469 O\n0.373867 0.551961 0.622954 O\n0.456980 0.674985 0.795574 O\n0.065037 0.388554 0.112827 O\n0.034440 0.216564 0.290267 O\n0.120170 0.343192 0.462231 O\n0.076410 0.391872 0.731357 O\n0.934963 0.611446 0.887173 O\n0.923590 0.608128 0.268643 O\n0.871094 0.694616 0.075318 O\n0.879830 0.656808 0.537769 O\n0.965560 0.783436 0.709733 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P-V",
"density": 3.122848900978039,
"density_atomic": 0.09822600041324855,
"volume": 549.7526090120286,
"volume_molar": 6.130902953051261,
"formula_full": "Li6 V3 Fe3 P6 H6 O30",
"formula_reduced": "Li2VFeP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -393.19053312,
"energy_per_atom": -7.2813061688888885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.71253312,
"band_gap": 1.4812000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0000025,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.399000Z",
"spacegroup": 2
},
{
"id": "mp-1234759",
"created_at": "2022-09-04T14:45:55.529951Z",
"structure_string": "Mg1 Cu2 B2 H8 Cl2 O8\n1.0\n0.000051 -0.000086 5.253321\n6.642118 0.006717 0.000058\n0.006699 6.631093 -0.000086\nMg Cu B H Cl O\n1 2 2 8 2 8\ndirect\n0.000509 0.000014 0.000030 Mg\n0.596649 0.000007 0.500006 Cu\n0.399791 0.499999 0.999993 Cu\n0.499767 0.500002 0.499997 B\n0.500402 0.999997 0.000000 B\n0.775114 0.641492 0.334355 H\n0.775110 0.358512 0.665661 H\n0.355951 0.185203 0.771864 H\n0.355992 0.814772 0.228124 H\n0.224542 0.334639 0.358524 H\n0.224541 0.665368 0.641463 H\n0.645955 0.771918 0.816083 H\n0.645913 0.228082 0.183936 H\n0.140531 0.000009 0.499979 Cl\n0.859003 0.499987 0.999994 Cl\n0.679378 0.085875 0.150017 O\n0.679398 0.914128 0.850000 O\n0.343471 0.557448 0.677733 O\n0.343475 0.442552 0.322253 O\n0.321541 0.149793 0.913853 O\n0.321555 0.850196 0.086140 O\n0.655699 0.677629 0.442030 O\n0.655714 0.322379 0.557967 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
"Mg",
"Cu",
"B",
"H",
"Cl",
"O"
],
"chemical_system": "B-Cl-Cu-H-Mg-O",
"density": 2.7270235407498093,
"density_atomic": 0.09940371954614188,
"volume": 231.3796717568874,
"volume_molar": 6.0582650100981414,
"formula_full": "Mg1 Cu2 B2 H8 Cl2 O8",
"formula_reduced": "MgCu2B2H8(ClO4)2",
"formula_anonymous": "AB2C2D2E8F8",
"energy": -129.14988398,
"energy_per_atom": -5.615212346956522,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.42588398,
"band_gap": 0.8907000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.112000Z",
"spacegroup": 81
},
{
"id": "mp-505478",
"created_at": "2022-09-04T14:45:37.873954Z",
"structure_string": "Na2 Fe2 B2 P4 H6 O20\n1.0\n4.162152 5.261009 0.000000\n-4.162152 5.261009 0.000000\n0.000000 4.086704 8.331619\nNa Fe B P H O\n2 2 2 4 6 20\ndirect\n0.868347 0.131653 0.750000 Na\n0.131653 0.868347 0.250000 Na\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.472825 0.527175 0.750000 B\n0.527175 0.472825 0.250000 B\n0.845551 0.708192 0.676274 P\n0.291808 0.154449 0.823726 P\n0.154449 0.291808 0.323726 P\n0.708192 0.845551 0.176274 P\n0.339592 0.690118 0.922505 H\n0.309882 0.660408 0.577495 H\n0.660408 0.309882 0.077495 H\n0.690118 0.339592 0.422505 H\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.000000 H\n0.691926 0.530206 0.749122 O\n0.469794 0.308074 0.750878 O\n0.308074 0.469794 0.250878 O\n0.530206 0.691926 0.249122 O\n0.964189 0.362506 0.457837 O\n0.637494 0.035811 0.042163 O\n0.035811 0.637494 0.542163 O\n0.362506 0.964189 0.957837 O\n0.071480 0.274297 0.890564 O\n0.725703 0.928520 0.609436 O\n0.928520 0.725703 0.109436 O\n0.274297 0.071480 0.390564 O\n0.925232 0.724811 0.807221 O\n0.275189 0.074768 0.692779 O\n0.074768 0.275189 0.192779 O\n0.724811 0.925232 0.307221 O\n0.315124 0.567097 0.898532 O\n0.432903 0.684876 0.601468 O\n0.684876 0.432903 0.101468 O\n0.567097 0.315124 0.398532 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Na",
"Fe",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Fe-H-Na-O-P",
"density": 2.863563209980865,
"density_atomic": 0.09866341018059711,
"volume": 364.8769076003382,
"volume_molar": 6.103722493452086,
"formula_full": "Na2 Fe2 B2 P4 H6 O20",
"formula_reduced": "NaFeBP2H3O10",
"formula_anonymous": "ABCD2E3F10",
"energy": -254.91323817,
"energy_per_atom": -7.0809232825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.66123817,
"band_gap": 2.6123,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0010454,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.125000Z",
"spacegroup": 15
},
{
"id": "mp-1203874",
"created_at": "2022-09-04T14:45:43.122986Z",
"structure_string": "Na4 Sn4 P4 H4 O16 F4\n1.0\n4.971341 0.000000 0.000000\n0.000000 5.319396 0.000000\n0.000000 0.000000 19.364438\nNa Sn P H O F\n4 4 4 4 16 4\ndirect\n0.253149 0.250000 0.508617 Na\n0.753149 0.250000 0.991383 Na\n0.746851 0.750000 0.491383 Na\n0.246851 0.750000 0.008617 Na\n0.704941 0.250000 0.361556 Sn\n0.204941 0.250000 0.138444 Sn\n0.295059 0.750000 0.638444 Sn\n0.795059 0.750000 0.861556 Sn\n0.276027 0.750000 0.372840 P\n0.776027 0.750000 0.127160 P\n0.723973 0.250000 0.627160 P\n0.223973 0.250000 0.872840 P\n0.205270 0.750000 0.260851 H\n0.705270 0.750000 0.239149 H\n0.794730 0.250000 0.739149 H\n0.294730 0.250000 0.760851 H\n0.407704 0.987048 0.404767 O\n0.907704 0.512952 0.095233 O\n0.592296 0.487048 0.595233 O\n0.092296 0.012952 0.904767 O\n0.592296 0.012952 0.595233 O\n0.092296 0.487048 0.904767 O\n0.407704 0.512952 0.404767 O\n0.907704 0.987048 0.095233 O\n0.971135 0.750000 0.376956 O\n0.471135 0.750000 0.123044 O\n0.028865 0.250000 0.623044 O\n0.528865 0.250000 0.876956 O\n0.364992 0.750000 0.291354 O\n0.864992 0.750000 0.208646 O\n0.635008 0.250000 0.708646 O\n0.135008 0.250000 0.791354 O\n0.830012 0.250000 0.463566 F\n0.330012 0.250000 0.036434 F\n0.169988 0.750000 0.536434 F\n0.669988 0.750000 0.963566 F\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Na",
"Sn",
"P",
"H",
"O",
"F"
],
"chemical_system": "F-H-Na-O-P-Sn",
"density": 3.329324087051451,
"density_atomic": 0.07030103635656575,
"volume": 512.0834893159835,
"volume_molar": 8.566219037591136,
"formula_full": "Na4 Sn4 P4 H4 O16 F4",
"formula_reduced": "NaSnPHO4F",
"formula_anonymous": "ABCDEF4",
"energy": -227.19875497,
"energy_per_atom": -6.311076526944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.35875497,
"band_gap": 3.7328,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000239,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.359000Z",
"spacegroup": 62
},
{
"id": "mp-1446650",
"created_at": "2022-09-04T14:45:55.912930Z",
"structure_string": "Li1 V1 Fe1 P2 O8 F2\n1.0\n5.161550 0.000000 0.000000\n-0.700498 5.301826 0.000000\n-2.004871 -2.757036 6.553743\nLi V Fe P O F\n1 1 1 2 8 2\ndirect\n0.744714 0.387205 0.180076 Li\n0.003982 0.003856 0.995077 V\n0.000561 0.994332 0.505732 Fe\n0.676196 0.357323 0.759339 P\n0.320102 0.644809 0.239701 P\n0.356337 0.221000 0.911530 O\n0.751846 0.217536 0.604355 O\n0.696647 0.657407 0.663737 O\n0.118701 0.670794 0.122844 O\n0.847100 0.311852 0.899858 O\n0.315022 0.344451 0.335170 O\n0.259379 0.794955 0.388334 O\n0.640145 0.767583 0.084796 O\n0.878425 0.066817 0.256729 F\n0.120644 0.944654 0.741316 F\n",
"nsites": 15,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-P-V",
"density": 3.163422172948655,
"density_atomic": 0.08363657561463679,
"volume": 179.34737152694868,
"volume_molar": 7.200367441808674,
"formula_full": "Li1 V1 Fe1 P2 O8 F2",
"formula_reduced": "LiVFeP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
"energy": -77.17682926,
"energy_per_atom": -5.145121950666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.80082926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9075827,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.146000Z",
"spacegroup": 1
},
{
"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
}
]
}