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=is_theoretical&page=31",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=29",
"results": [
{
"id": "mp-1179674",
"created_at": "2022-09-04T14:41:58.915561Z",
"structure_string": "Re4 O18\n1.0\n5.122169 0.000000 0.000000\n0.000000 8.952580 0.000000\n-1.991117 0.000000 8.403573\nRe O\n4 18\ndirect\n0.862137 0.250000 0.898315 Re\n0.137863 0.750000 0.101685 Re\n0.467326 0.250000 0.449452 Re\n0.532674 0.750000 0.550548 Re\n0.668755 0.250000 0.652400 O\n0.331245 0.750000 0.347600 O\n0.670693 0.250000 0.314171 O\n0.329307 0.750000 0.685829 O\n0.143068 0.250000 0.057775 O\n0.856932 0.750000 0.942225 O\n0.675298 0.405683 0.930752 O\n0.324702 0.905683 0.069248 O\n0.324702 0.594317 0.069248 O\n0.675298 0.094317 0.930752 O\n0.262161 0.407529 0.415966 O\n0.737839 0.907529 0.584034 O\n0.737839 0.592471 0.584034 O\n0.262161 0.092471 0.415966 O\n0.103502 0.367472 0.772455 O\n0.896498 0.867472 0.227545 O\n0.896498 0.632528 0.227545 O\n0.103502 0.132528 0.772455 O\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Re",
"O"
],
"chemical_system": "O-Re",
"density": 4.4504760505413286,
"density_atomic": 0.05708954606506132,
"volume": 385.35951879750456,
"volume_molar": 10.548587570020173,
"formula_full": "Re4 O18",
"formula_reduced": "Re2O9",
"formula_anonymous": "A2B9",
"energy": -167.83331606000002,
"energy_per_atom": -7.628787093636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.46731606,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9533277,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.599000Z",
"spacegroup": 11
},
{
"id": "mp-1198259",
"created_at": "2022-09-04T14:42:00.942688Z",
"structure_string": "Si4 P8 H72 C24 Br16\n1.0\n8.814413 0.000000 0.000000\n0.000000 14.179272 0.000000\n0.000000 6.106677 13.997207\nSi P H C Br\n4 8 72 24 16\ndirect\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.500000 Si\n0.794413 0.052547 0.076709 P\n0.294413 0.447453 0.923291 P\n0.205587 0.947453 0.923291 P\n0.705587 0.552547 0.076709 P\n0.705269 0.384393 0.582528 P\n0.205269 0.115607 0.417472 P\n0.294731 0.615607 0.417472 P\n0.794731 0.884393 0.582528 P\n0.593897 0.976956 0.190064 H\n0.093897 0.523044 0.809936 H\n0.406103 0.023044 0.809936 H\n0.906103 0.476956 0.190064 H\n0.663766 0.889511 0.140653 H\n0.163766 0.610489 0.859347 H\n0.336234 0.110489 0.859347 H\n0.836234 0.389511 0.140653 H\n0.770482 0.910549 0.230901 H\n0.270482 0.589451 0.769099 H\n0.229518 0.089451 0.769099 H\n0.729518 0.410549 0.230901 H\n0.923532 0.098636 0.193087 H\n0.423532 0.401364 0.806913 H\n0.076468 0.901364 0.806913 H\n0.576468 0.598636 0.193087 H\n0.899392 0.206818 0.080352 H\n0.399392 0.293182 0.919648 H\n0.100608 0.793182 0.919648 H\n0.600608 0.706818 0.080352 H\n0.742444 0.161262 0.160688 H\n0.242444 0.338738 0.839312 H\n0.257556 0.838738 0.839312 H\n0.757556 0.661262 0.160688 H\n0.551915 0.134901 0.035453 H\n0.051915 0.365099 0.964547 H\n0.448085 0.865099 0.964547 H\n0.948085 0.634901 0.035453 H\n0.690753 0.196711 0.944431 H\n0.190753 0.303289 0.055569 H\n0.309247 0.803289 0.055569 H\n0.809247 0.696711 0.944431 H\n0.608016 0.077356 0.954290 H\n0.108016 0.422644 0.045710 H\n0.391984 0.922644 0.045710 H\n0.891984 0.577356 0.954290 H\n0.579055 0.261011 0.720797 H\n0.079055 0.238989 0.279203 H\n0.420945 0.738989 0.279203 H\n0.920945 0.761011 0.720797 H\n0.585504 0.220013 0.624283 H\n0.085504 0.279987 0.375717 H\n0.414496 0.779987 0.375717 H\n0.914496 0.720013 0.624283 H\n0.752261 0.209698 0.695428 H\n0.252261 0.290302 0.304572 H\n0.247739 0.790302 0.304572 H\n0.747739 0.709698 0.695428 H\n0.926483 0.385467 0.674055 H\n0.426483 0.114533 0.325945 H\n0.073517 0.614533 0.325945 H\n0.573517 0.885467 0.674055 H\n0.848623 0.512699 0.612842 H\n0.348623 0.987301 0.387158 H\n0.151377 0.487301 0.387158 H\n0.651377 0.012699 0.612842 H\n0.760365 0.424367 0.719333 H\n0.260365 0.075633 0.280667 H\n0.239635 0.575633 0.280667 H\n0.739635 0.924367 0.719333 H\n0.790058 0.307650 0.475441 H\n0.290058 0.192350 0.524559 H\n0.209942 0.692350 0.524559 H\n0.709942 0.807650 0.475441 H\n0.860657 0.436111 0.441737 H\n0.360657 0.063889 0.558263 H\n0.139343 0.563889 0.558263 H\n0.639343 0.936111 0.441737 H\n0.943156 0.330725 0.541328 H\n0.443156 0.169275 0.458672 H\n0.056844 0.669275 0.458672 H\n0.556844 0.830725 0.541328 H\n0.695778 0.946525 0.168885 C\n0.195778 0.553475 0.831115 C\n0.304222 0.053475 0.831115 C\n0.804222 0.446525 0.168885 C\n0.845646 0.138151 0.133820 C\n0.345646 0.361849 0.866180 C\n0.154354 0.861849 0.866180 C\n0.654354 0.638151 0.133820 C\n0.645814 0.122248 0.993862 C\n0.145814 0.377752 0.006138 C\n0.354186 0.877752 0.006138 C\n0.854186 0.622248 0.993862 C\n0.650134 0.255734 0.664091 C\n0.150134 0.244266 0.335909 C\n0.349866 0.744266 0.335909 C\n0.849866 0.755734 0.664091 C\n0.821777 0.431596 0.654599 C\n0.321777 0.068404 0.345401 C\n0.178223 0.568404 0.345401 C\n0.678223 0.931596 0.654599 C\n0.838186 0.362722 0.501688 C\n0.338186 0.137278 0.498312 C\n0.161814 0.637278 0.498312 C\n0.661814 0.862722 0.501688 C\n0.189552 0.063099 0.079503 Br\n0.689552 0.436901 0.920497 Br\n0.810448 0.936901 0.920497 Br\n0.310448 0.563099 0.079503 Br\n0.988363 0.170410 0.869696 Br\n0.488363 0.329590 0.130304 Br\n0.011637 0.829590 0.130304 Br\n0.511637 0.670410 0.869696 Br\n0.692136 0.623558 0.407604 Br\n0.192136 0.876442 0.592396 Br\n0.307864 0.376442 0.592396 Br\n0.807864 0.123558 0.407604 Br\n0.498353 0.424094 0.382508 Br\n0.998353 0.075906 0.617492 Br\n0.501647 0.575906 0.617492 Br\n0.001647 0.924094 0.382508 Br\n",
"nsites": 124,
"nelements": 5,
"elements": [
"Si",
"P",
"H",
"C",
"Br"
],
"chemical_system": "Br-C-H-P-Si",
"density": 1.8978654030681643,
"density_atomic": 0.07088151161098256,
"volume": 1749.3983576499675,
"volume_molar": 8.496067060549136,
"formula_full": "Si4 P8 H72 C24 Br16",
"formula_reduced": "SiP2H18(C3Br2)2",
"formula_anonymous": "AB2C4D6E18",
"energy": -603.06705914,
"energy_per_atom": -4.863444025322581,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -594.52305914,
"band_gap": 2.746,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.220000Z",
"spacegroup": 14
},
{
"id": "mp-571495",
"created_at": "2022-09-04T14:41:58.691948Z",
"structure_string": "Lu4 B16\n1.0\n7.026870 0.000000 0.000000\n0.000000 7.026870 0.000000\n0.000000 0.000000 3.968213\nLu B\n4 16\ndirect\n0.318253 0.818253 0.000000 Lu\n0.818253 0.681747 0.000000 Lu\n0.681747 0.181747 0.000000 Lu\n0.181747 0.318253 0.000000 Lu\n0.822903 0.961471 0.500000 B\n0.413394 0.086606 0.500000 B\n0.538529 0.677097 0.500000 B\n0.913394 0.413394 0.500000 B\n0.322903 0.538529 0.500000 B\n0.086606 0.586606 0.500000 B\n0.677097 0.461471 0.500000 B\n0.038529 0.822903 0.500000 B\n0.000000 0.000000 0.202389 B\n0.500000 0.500000 0.202389 B\n0.000000 0.000000 0.797611 B\n0.961471 0.177097 0.500000 B\n0.177097 0.038529 0.500000 B\n0.586606 0.913394 0.500000 B\n0.500000 0.500000 0.797611 B\n0.461471 0.322903 0.500000 B\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Lu",
"B"
],
"chemical_system": "B-Lu",
"density": 7.397192400861136,
"density_atomic": 0.10207307120672782,
"volume": 195.9380644038245,
"volume_molar": 5.899833020408883,
"formula_full": "Lu4 B16",
"formula_reduced": "LuB4",
"formula_anonymous": "AB4",
"energy": -136.10157755,
"energy_per_atom": -6.8050788775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.10157755,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.75e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.619000Z",
"spacegroup": 127
},
{
"id": "mp-1196283",
"created_at": "2022-09-04T14:41:58.663072Z",
"structure_string": "H24 C142 F8\n1.0\n10.287230 0.024149 -1.679089\n-1.051939 10.049792 -2.737969\n-0.085624 -0.023187 19.279006\nH C F\n24 142 8\ndirect\n0.686292 0.198470 0.543628 H\n0.313708 0.801530 0.456372 H\n0.645977 0.839538 0.367423 H\n0.354023 0.160462 0.632577 H\n0.358984 0.119158 0.364771 H\n0.641016 0.880842 0.635229 H\n0.364634 0.290275 0.495968 H\n0.635366 0.709725 0.504032 H\n0.523725 0.347595 0.549038 H\n0.476275 0.652405 0.450962 H\n0.479032 0.377264 0.462002 H\n0.520968 0.622736 0.537998 H\n0.886035 0.984688 0.465728 H\n0.113965 0.015312 0.534272 H\n0.837556 0.040799 0.551893 H\n0.162444 0.959201 0.448107 H\n0.794813 0.872830 0.498341 H\n0.205187 0.127170 0.501659 H\n0.421756 0.776450 0.281878 H\n0.578244 0.223550 0.718122 H\n0.320276 0.905166 0.273333 H\n0.679724 0.094834 0.726667 H\n0.468899 0.898361 0.239959 H\n0.531101 0.101639 0.760041 H\n0.284316 0.732444 0.978468 C\n0.715684 0.267556 0.021532 C\n0.227696 0.590498 0.960056 C\n0.772304 0.409502 0.039944 C\n0.325092 0.513053 0.927502 C\n0.674908 0.486947 0.072498 C\n0.397521 0.596986 0.894667 C\n0.602479 0.403014 0.105333 C\n0.377823 0.733589 0.928452 C\n0.622177 0.266411 0.071548 C\n0.389035 0.831182 0.892771 C\n0.610965 0.168818 0.107229 C\n0.298200 0.934300 0.895129 C\n0.701800 0.065700 0.104871 C\n0.195357 0.936949 0.932881 C\n0.804643 0.063051 0.067119 C\n0.178461 0.848074 0.980270 C\n0.821539 0.151926 0.019730 C\n0.039561 0.791163 0.959031 C\n0.960439 0.208837 0.040969 C\n0.000507 0.656295 0.945164 C\n0.999493 0.343705 0.054836 C\n0.093770 0.553889 0.943748 C\n0.906230 0.446111 0.056252 C\n0.031292 0.433079 0.887364 C\n0.968708 0.566921 0.112636 C\n0.098576 0.343384 0.842268 C\n0.901424 0.656616 0.157732 C\n0.239555 0.345749 0.849478 C\n0.760445 0.654251 0.150522 C\n0.272283 0.345950 0.779030 C\n0.727717 0.654050 0.220970 C\n0.362862 0.438269 0.767070 C\n0.637138 0.561731 0.232930 C\n0.423566 0.560011 0.823257 C\n0.576434 0.439989 0.176743 C\n0.438987 0.663494 0.786901 C\n0.561013 0.336506 0.213099 C\n0.422460 0.795718 0.820816 C\n0.577540 0.204282 0.179184 C\n0.355335 0.876297 0.778501 C\n0.644665 0.123703 0.221499 C\n0.277677 0.960292 0.824080 C\n0.722323 0.039708 0.175920 C\n0.154414 0.986483 0.792532 C\n0.845586 0.013517 0.207468 C\n0.046298 0.983740 0.830499 C\n0.953701 0.016260 0.169501 C\n0.066724 0.955905 0.898448 C\n0.933276 0.044095 0.101552 C\n0.971217 0.867329 0.914772 C\n0.028783 0.132671 0.085228 C\n0.858123 0.811470 0.863053 C\n0.141877 0.188530 0.136947 C\n0.812442 0.673647 0.851703 C\n0.187558 0.326353 0.148297 C\n0.884290 0.597834 0.891362 C\n0.115710 0.402166 0.108638 C\n0.902913 0.462129 0.855725 C\n0.097087 0.537871 0.144275 C\n0.848052 0.406930 0.781710 C\n0.151948 0.593070 0.218290 C\n0.922631 0.323202 0.734541 C\n0.077369 0.676798 0.265459 C\n0.045669 0.296150 0.764357 C\n0.954331 0.703850 0.235643 C\n0.152580 0.298117 0.725449 C\n0.847420 0.701883 0.274551 C\n0.132940 0.328238 0.658551 C\n0.867060 0.671762 0.341449 C\n0.230730 0.415663 0.643532 C\n0.769270 0.584337 0.356468 C\n0.341841 0.470651 0.697096 C\n0.658159 0.529349 0.302904 C\n0.390298 0.608554 0.709279 C\n0.609702 0.391446 0.290721 C\n0.326293 0.686423 0.668146 C\n0.673707 0.313577 0.331854 C\n0.308129 0.823004 0.703599 C\n0.691871 0.176996 0.296401 C\n0.180315 0.850131 0.671093 C\n0.819685 0.149869 0.328907 C\n0.104686 0.930156 0.714877 C\n0.895314 0.069844 0.285123 C\n0.965248 0.892449 0.705163 C\n0.034752 0.107551 0.294837 C\n0.929109 0.925448 0.776804 C\n0.070891 0.074552 0.223196 C\n0.836317 0.841233 0.792863 C\n0.163683 0.158767 0.207137 C\n0.775415 0.720869 0.737883 C\n0.224585 0.279131 0.262117 C\n0.759589 0.617541 0.774424 C\n0.240411 0.382459 0.225576 C\n0.776857 0.486211 0.739932 C\n0.223143 0.513789 0.260068 C\n0.810537 0.453127 0.667572 C\n0.189463 0.546873 0.332428 C\n0.900903 0.351968 0.664332 C\n0.099097 0.648032 0.335668 C\n0.004875 0.354893 0.626895 C\n0.995125 0.645107 0.373105 C\n0.023250 0.458865 0.591416 C\n0.976750 0.541134 0.408584 C\n0.162979 0.496345 0.601479 C\n0.837021 0.503655 0.398521 C\n0.210125 0.629458 0.613583 C\n0.789875 0.370542 0.386417 C\n0.119330 0.730348 0.615768 C\n0.880670 0.269652 0.384232 C\n0.984955 0.694145 0.606367 C\n0.015045 0.305855 0.393633 C\n0.906592 0.776476 0.652076 C\n0.093408 0.223524 0.347924 C\n0.809867 0.689233 0.668665 C\n0.190133 0.310767 0.331335 C\n0.827739 0.552966 0.632804 C\n0.172261 0.447034 0.367196 C\n0.935975 0.555999 0.594232 C\n0.064025 0.444001 0.405768 C\n0.272915 0.838770 0.044833 C\n0.727085 0.161230 0.955167 C\n0.333532 0.369599 0.918130 C\n0.666468 0.630401 0.081870 C\n0.517919 0.174338 0.457785 C\n0.482081 0.825662 0.542215 C\n0.633276 0.135481 0.491035 C\n0.366724 0.864519 0.508965 C\n0.681111 0.015372 0.459046 C\n0.318889 0.984628 0.540954 C\n0.610294 0.933922 0.392591 C\n0.389706 0.066078 0.607409 C\n0.494509 0.969681 0.357633 C\n0.505491 0.030319 0.642367 C\n0.449558 0.090493 0.391165 C\n0.550442 0.909507 0.608835 C\n0.468868 0.303965 0.493138 C\n0.531132 0.696035 0.506862 C\n0.806161 0.976541 0.495808 C\n0.193839 0.023459 0.504192 C\n0.422111 0.882860 0.284816 C\n0.577889 0.117140 0.715184 C\n0.225256 0.803283 0.099672 F\n0.774744 0.196717 0.900328 F\n0.373268 0.937115 0.074582 F\n0.626732 0.062885 0.925418 F\n0.291766 0.319792 0.970837 F\n0.708234 0.680207 0.029163 F\n0.454977 0.327721 0.910521 F\n0.545023 0.672279 0.089479 F\n",
"nsites": 174,
"nelements": 3,
"elements": [
"H",
"C",
"F"
],
"chemical_system": "C-F-H",
"density": 1.5689782578095508,
"density_atomic": 0.08737100692213855,
"volume": 1991.5073218174268,
"volume_molar": 6.8926077106638886,
"formula_full": "H24 C142 F8",
"formula_reduced": "H12C71F4",
"formula_anonymous": "A4B12C71",
"energy": -1382.83100208,
"energy_per_atom": -7.9473046096551725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1379.13500208,
"band_gap": 1.1795,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00142,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.307000Z",
"spacegroup": 2
},
{
"id": "mp-562504",
"created_at": "2022-09-04T14:41:59.429902Z",
"structure_string": "Cs8 Ga4 P12 O40\n1.0\n9.162203 0.000000 0.000000\n0.000000 9.689039 0.000000\n0.000000 1.129519 12.453839\nCs Ga P O\n8 4 12 40\ndirect\n0.396413 0.264723 0.539371 Cs\n0.103587 0.764723 0.539371 Cs\n0.603587 0.735277 0.460629 Cs\n0.879664 0.994506 0.147570 Cs\n0.120336 0.005494 0.852430 Cs\n0.379664 0.505494 0.852430 Cs\n0.620336 0.494506 0.147570 Cs\n0.896413 0.235277 0.460629 Cs\n0.851472 0.644119 0.847275 Ga\n0.648528 0.144119 0.847275 Ga\n0.351472 0.855881 0.152725 Ga\n0.148528 0.355881 0.152725 Ga\n0.917270 0.321015 0.951946 P\n0.285350 0.569200 0.310945 P\n0.466502 0.918454 0.741046 P\n0.033498 0.418454 0.741046 P\n0.214650 0.069200 0.310945 P\n0.966502 0.581546 0.258954 P\n0.082730 0.678985 0.048054 P\n0.417270 0.178985 0.048054 P\n0.714650 0.430800 0.689055 P\n0.533498 0.081546 0.258954 P\n0.785350 0.930800 0.689055 P\n0.582730 0.821015 0.951946 P\n0.003337 0.281048 0.054493 O\n0.280937 0.431548 0.258324 O\n0.128060 0.179445 0.240740 O\n0.371940 0.679445 0.240740 O\n0.114626 0.628275 0.312625 O\n0.522504 0.930059 0.235196 O\n0.816339 0.199332 0.933651 O\n0.496663 0.781048 0.054493 O\n0.316339 0.300668 0.066349 O\n0.459404 0.824765 0.855596 O\n0.871940 0.820555 0.759260 O\n0.332811 0.555082 0.426401 O\n0.719063 0.568452 0.741676 O\n0.628060 0.320555 0.759260 O\n0.667189 0.444918 0.573599 O\n0.022504 0.569941 0.764804 O\n0.342708 0.037850 0.055598 O\n0.657292 0.962150 0.944402 O\n0.842708 0.462150 0.944402 O\n0.040596 0.324765 0.855596 O\n0.385374 0.128275 0.312625 O\n0.780937 0.068452 0.741676 O\n0.540596 0.175235 0.144404 O\n0.977496 0.430059 0.235196 O\n0.219063 0.931548 0.258324 O\n0.661073 0.121227 0.323188 O\n0.885374 0.371725 0.687375 O\n0.832811 0.944918 0.573599 O\n0.503337 0.218952 0.945507 O\n0.161073 0.378773 0.676812 O\n0.996663 0.718952 0.945507 O\n0.614626 0.871725 0.687375 O\n0.838927 0.621227 0.323188 O\n0.959404 0.675235 0.144404 O\n0.167189 0.055082 0.426401 O\n0.183661 0.800668 0.066349 O\n0.477496 0.069941 0.764804 O\n0.338927 0.878773 0.676812 O\n0.683661 0.699332 0.933651 O\n0.157292 0.537850 0.055598 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Cs",
"Ga",
"P",
"O"
],
"chemical_system": "Cs-Ga-O-P",
"density": 3.5353645038031716,
"density_atomic": 0.057889008753748576,
"volume": 1105.563929626895,
"volume_molar": 10.402908755299839,
"formula_full": "Cs8 Ga4 P12 O40",
"formula_reduced": "Cs2GaP3O10",
"formula_anonymous": "AB2C3D10",
"energy": -452.18277968,
"energy_per_atom": -7.0653559325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -424.70277968,
"band_gap": 4.0775,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.357000Z",
"spacegroup": 14
},
{
"id": "mp-18840",
"created_at": "2022-09-04T14:41:59.053922Z",
"structure_string": "Ba3 Mn3 O9\n1.0\n7.348827 -2.883041 0.000000\n7.348827 2.883041 0.000000\n6.217772 0.000000 4.863794\nBa Mn O\n3 3 9\ndirect\n0.779254 0.779254 0.779254 Ba\n0.220746 0.220746 0.220746 Ba\n0.000000 0.000000 0.000000 Ba\n0.618797 0.618797 0.618797 Mn\n0.381203 0.381203 0.381203 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.294532 0.294532 0.735789 O\n0.735789 0.294532 0.294532 O\n0.294532 0.735789 0.294532 O\n0.264211 0.705468 0.705468 O\n0.705468 0.705468 0.264211 O\n0.705468 0.264211 0.705468 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O",
"density": 5.807425938119476,
"density_atomic": 0.07278087096658604,
"volume": 206.09811068194765,
"volume_molar": 8.27434555264499,
"formula_full": "Ba3 Mn3 O9",
"formula_reduced": "BaMnO3",
"formula_anonymous": "ABC3",
"energy": -114.78592963,
"energy_per_atom": -7.652395308666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.59892963,
"band_gap": 0.8952999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0006607,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.671000Z",
"spacegroup": 166
},
{
"id": "mp-643067",
"created_at": "2022-09-04T14:41:58.701429Z",
"structure_string": "Mg18 Sn6\n1.0\n10.961800 -0.000457 0.000189\n-5.481287 9.493931 -0.000468\n0.000030 -0.000179 5.269493\nMg Sn\n18 6\ndirect\n0.501557 0.829728 0.251011 Mg\n0.328156 0.498375 0.251068 Mg\n0.170245 0.671823 0.251040 Mg\n0.498444 0.170264 0.748988 Mg\n0.671835 0.501624 0.748966 Mg\n0.829760 0.328190 0.748961 Mg\n0.168244 0.163039 0.251025 Mg\n0.994780 0.831703 0.251005 Mg\n0.836920 0.005178 0.251002 Mg\n0.831743 0.836950 0.748982 Mg\n0.005219 0.168311 0.748982 Mg\n0.163085 0.994822 0.748987 Mg\n0.834924 0.496326 0.250875 Mg\n0.661410 0.165029 0.250862 Mg\n0.503662 0.338563 0.250929 Mg\n0.165061 0.503665 0.749106 Mg\n0.338596 0.834965 0.749111 Mg\n0.496341 0.661424 0.749057 Mg\n0.666737 0.666803 0.252026 Sn\n0.000087 0.333245 0.252168 Sn\n0.333118 0.999889 0.252205 Sn\n0.333254 0.333191 0.748010 Sn\n0.999938 0.666780 0.747879 Sn\n0.666884 0.000112 0.747754 Sn\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Mg",
"Sn"
],
"chemical_system": "Mg-Sn",
"density": 3.4814983430162103,
"density_atomic": 0.0437647970454707,
"volume": 548.3859544707703,
"volume_molar": 13.76023920262471,
"formula_full": "Mg18 Sn6",
"formula_reduced": "Mg3Sn",
"formula_anonymous": "AB3",
"energy": -55.54548684000001,
"energy_per_atom": -2.3143952850000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.54548684000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002634,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.741000Z",
"spacegroup": 176
},
{
"id": "mp-643930",
"created_at": "2022-09-04T14:42:00.719366Z",
"structure_string": "Eu8 H16 Pd4\n1.0\n5.401933 0.000000 0.000000\n0.000000 7.476299 0.000000\n0.000000 0.000000 9.525797\nEu H Pd\n8 16 4\ndirect\n0.250000 0.150973 0.591965 Eu\n0.250000 0.650973 0.908035 Eu\n0.750000 0.849027 0.408035 Eu\n0.750000 0.349027 0.091965 Eu\n0.250000 0.488753 0.330729 Eu\n0.250000 0.988753 0.169271 Eu\n0.750000 0.511247 0.669271 Eu\n0.750000 0.011247 0.830729 Eu\n0.521736 0.327292 0.839459 H\n0.978264 0.827292 0.660541 H\n0.021736 0.672708 0.160541 H\n0.478264 0.172708 0.339459 H\n0.478264 0.672708 0.160541 H\n0.021736 0.172708 0.339459 H\n0.978264 0.327292 0.839459 H\n0.521736 0.827292 0.660541 H\n0.250000 0.001596 0.897989 H\n0.250000 0.501596 0.602011 H\n0.750000 0.998404 0.102011 H\n0.750000 0.498404 0.397989 H\n0.250000 0.322562 0.095187 H\n0.250000 0.822562 0.404813 H\n0.750000 0.677438 0.904813 H\n0.750000 0.177438 0.595187 H\n0.250000 0.239608 0.915706 Pd\n0.250000 0.739608 0.584294 Pd\n0.750000 0.760392 0.084294 Pd\n0.750000 0.260392 0.415706 Pd\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Eu",
"H",
"Pd"
],
"chemical_system": "Eu-H-Pd",
"density": 7.154354338731474,
"density_atomic": 0.07278147519259319,
"volume": 384.7132793874656,
"volume_molar": 8.274276859687587,
"formula_full": "Eu8 H16 Pd4",
"formula_reduced": "Eu2H4Pd",
"formula_anonymous": "AB2C4",
"energy": -172.42928335,
"energy_per_atom": -6.1581886910714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.42928335,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.8382402,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.279000Z",
"spacegroup": 62
},
{
"id": "mp-1105993",
"created_at": "2022-09-04T14:41:58.926711Z",
"structure_string": "Tb12 Ni4 Sn2\n1.0\n-4.734304 -4.904077 5.012041\n-4.734304 4.904077 -5.012041\n4.734304 -4.904077 -5.012041\nTb Ni Sn\n12 4 2\ndirect\n0.705695 0.265069 0.970764 Tb\n0.294305 0.734931 0.029236 Tb\n0.705695 0.734931 0.440626 Tb\n0.294305 0.265069 0.559374 Tb\n0.810500 0.135424 0.324924 Tb\n0.810500 0.485576 0.675076 Tb\n0.189500 0.864576 0.675076 Tb\n0.189500 0.514424 0.324924 Tb\n0.604876 0.786001 0.818875 Tb\n0.967127 0.786001 0.181125 Tb\n0.032873 0.213999 0.818875 Tb\n0.395124 0.213999 0.181125 Tb\n0.851525 0.500000 0.351525 Ni\n0.148475 0.500000 0.648475 Ni\n0.000000 0.121718 0.121718 Ni\n0.000000 0.878282 0.878282 Ni\n0.500000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Tb",
"Ni",
"Sn"
],
"chemical_system": "Ni-Sn-Tb",
"density": 8.488087974906016,
"density_atomic": 0.03867091755158258,
"volume": 465.4660695854982,
"volume_molar": 15.57278994471014,
"formula_full": "Tb12 Ni4 Sn2",
"formula_reduced": "Tb6Ni2Sn",
"formula_anonymous": "AB2C6",
"energy": -93.71089898,
"energy_per_atom": -5.206161054444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.71089898,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.104881,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.173000Z",
"spacegroup": 71
},
{
"id": "mp-557448",
"created_at": "2022-09-04T14:41:59.451617Z",
"structure_string": "Ba4 Ca2 U2 O12\n1.0\n6.191401 0.000000 0.000000\n0.000000 6.227731 0.000000\n0.000000 6.201833 8.743984\nBa Ca U O\n4 2 2 12\ndirect\n0.015349 0.244907 0.749899 Ba\n0.515349 0.755093 0.750101 Ba\n0.984651 0.755093 0.250101 Ba\n0.484651 0.244907 0.249899 Ba\n0.000000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 U\n0.500000 0.000000 0.000000 U\n0.783674 0.218969 0.535712 O\n0.512069 0.695720 0.234853 O\n0.256831 0.175166 0.539138 O\n0.216326 0.781031 0.464288 O\n0.987931 0.695720 0.734853 O\n0.756831 0.824834 0.960862 O\n0.716326 0.218969 0.035712 O\n0.283674 0.781031 0.964288 O\n0.012069 0.304280 0.265147 O\n0.487931 0.304280 0.765147 O\n0.243169 0.175166 0.039138 O\n0.743169 0.824834 0.460862 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"U",
"O"
],
"chemical_system": "Ba-Ca-O-U",
"density": 6.39047624557279,
"density_atomic": 0.05932009843183892,
"volume": 337.1538572711704,
"volume_molar": 10.151939931319689,
"formula_full": "Ba4 Ca2 U2 O12",
"formula_reduced": "Ba2CaUO6",
"formula_anonymous": "ABC2D6",
"energy": -164.65417379999997,
"energy_per_atom": -8.232708689999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.4101738,
"band_gap": 2.1948,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000141,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.988000Z",
"spacegroup": 14
},
{
"id": "mp-29297",
"created_at": "2022-09-04T14:41:59.452693Z",
"structure_string": "Cd6 Cl4 O4\n1.0\n6.831396 0.000000 0.000000\n0.000000 6.546793 0.000000\n0.000000 2.980825 6.076808\nCd Cl O\n6 4 4\ndirect\n0.873166 0.411718 0.229671 Cd\n0.373166 0.588282 0.270329 Cd\n0.126834 0.588282 0.770329 Cd\n0.626834 0.411718 0.729671 Cd\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.635065 0.808612 0.935242 Cl\n0.135065 0.191388 0.564758 Cl\n0.864935 0.808612 0.435242 Cl\n0.364935 0.191388 0.064758 Cl\n0.612505 0.331430 0.436620 O\n0.112505 0.668570 0.063380 O\n0.387495 0.668570 0.563380 O\n0.887495 0.331430 0.936620 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cd",
"Cl",
"O"
],
"chemical_system": "Cd-Cl-O",
"density": 5.378413349360086,
"density_atomic": 0.05151271621422165,
"volume": 271.77755375545263,
"volume_molar": 11.690590600884303,
"formula_full": "Cd6 Cl4 O4",
"formula_reduced": "Cd3(ClO)2",
"formula_anonymous": "A2B2C3",
"energy": -52.82478963,
"energy_per_atom": -3.773199259285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.62078963,
"band_gap": 1.1749,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.080000Z",
"spacegroup": 14
},
{
"id": "mp-542170",
"created_at": "2022-09-04T14:42:01.778173Z",
"structure_string": "Lu10 Si20 Ir8\n1.0\n12.553443 0.000000 0.000000\n0.000000 12.553443 0.000000\n0.000000 0.000000 4.209968\nLu Si Ir\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Lu\n0.000000 0.000000 0.000000 Lu\n0.674294 0.825706 0.500000 Lu\n0.325706 0.174294 0.500000 Lu\n0.174294 0.674294 0.500000 Lu\n0.825706 0.325706 0.500000 Lu\n0.384486 0.884486 0.500000 Lu\n0.615514 0.115514 0.500000 Lu\n0.884486 0.615514 0.500000 Lu\n0.115514 0.384486 0.500000 Lu\n0.565821 0.934179 0.000000 Si\n0.434179 0.065821 0.000000 Si\n0.065821 0.565821 0.000000 Si\n0.934179 0.434179 0.000000 Si\n0.700895 0.665034 0.000000 Si\n0.299105 0.334966 0.000000 Si\n0.200895 0.834966 0.000000 Si\n0.799105 0.165034 0.000000 Si\n0.334966 0.700895 0.000000 Si\n0.665034 0.299105 0.000000 Si\n0.165034 0.200895 0.000000 Si\n0.834966 0.799105 0.000000 Si\n0.503579 0.654771 0.500000 Si\n0.496421 0.345229 0.500000 Si\n0.003579 0.845229 0.500000 Si\n0.996421 0.154771 0.500000 Si\n0.345229 0.503579 0.500000 Si\n0.654771 0.496421 0.500000 Si\n0.154771 0.003579 0.500000 Si\n0.845229 0.996421 0.500000 Si\n0.519658 0.745589 0.000000 Ir\n0.480342 0.254411 0.000000 Ir\n0.019658 0.754411 0.000000 Ir\n0.980342 0.245589 0.000000 Ir\n0.254411 0.519658 0.000000 Ir\n0.745589 0.480342 0.000000 Ir\n0.245589 0.019658 0.000000 Ir\n0.754411 0.980342 0.000000 Ir\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Lu",
"Si",
"Ir"
],
"chemical_system": "Ir-Lu-Si",
"density": 9.633976714725442,
"density_atomic": 0.05727684557280585,
"volume": 663.4443573135914,
"volume_molar": 10.514092910974165,
"formula_full": "Lu10 Si20 Ir8",
"formula_reduced": "Lu5(Si5Ir2)2",
"formula_anonymous": "A4B5C10",
"energy": -256.59102272,
"energy_per_atom": -6.752395334736843,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.01102272,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041817,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.031000Z",
"spacegroup": 127
}
]
}