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=87",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=85",
"results": [
{
"id": "mp-773893",
"created_at": "2022-09-04T14:42:45.874740Z",
"structure_string": "Sn2 Sb4 H48 C16 S4 Cl4\n1.0\n10.293947 0.000000 0.000000\n0.000000 9.484266 0.000000\n0.000000 7.836761 10.436388\nSn Sb H C S Cl\n2 4 48 16 4 4\ndirect\n0.000000 0.000000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.652005 0.744028 0.054537 Sb\n0.152005 0.255972 0.445463 Sb\n0.847995 0.744028 0.554537 Sb\n0.347995 0.255972 0.945463 Sb\n0.702048 0.702394 0.273717 H\n0.197369 0.596194 0.344570 H\n0.265029 0.453675 0.504355 H\n0.448281 0.177532 0.794752 H\n0.553530 0.586952 0.290361 H\n0.349147 0.483012 0.371299 H\n0.915484 0.365337 0.455977 H\n0.982027 0.223560 0.616165 H\n0.539046 0.266229 0.518310 H\n0.415484 0.634663 0.044023 H\n0.413097 0.869345 0.959177 H\n0.184968 0.863747 0.935402 H\n0.051840 0.942200 0.824208 H\n0.551840 0.057800 0.675792 H\n0.849147 0.516988 0.128701 H\n0.684968 0.136253 0.564598 H\n0.913097 0.130655 0.540823 H\n0.053530 0.413048 0.209639 H\n0.039046 0.733771 0.981690 H\n0.765029 0.546325 0.995645 H\n0.697369 0.403806 0.155430 H\n0.482027 0.776440 0.883835 H\n0.202048 0.297606 0.226283 H\n0.051719 0.177532 0.294752 H\n0.948281 0.822468 0.705248 H\n0.797952 0.702394 0.773717 H\n0.517973 0.223560 0.116165 H\n0.302631 0.596194 0.844570 H\n0.234971 0.453675 0.004355 H\n0.960954 0.266229 0.018310 H\n0.946470 0.586952 0.790361 H\n0.086903 0.869345 0.459177 H\n0.315032 0.863747 0.435402 H\n0.150853 0.483012 0.871299 H\n0.448160 0.942200 0.324208 H\n0.948160 0.057800 0.175792 H\n0.815032 0.136253 0.064598 H\n0.586903 0.130655 0.040823 H\n0.584516 0.365337 0.955977 H\n0.460954 0.733771 0.481690 H\n0.017973 0.776440 0.383835 H\n0.084516 0.634663 0.544023 H\n0.650853 0.516988 0.628701 H\n0.446470 0.413048 0.709639 H\n0.551719 0.822468 0.205248 H\n0.734971 0.546325 0.495645 H\n0.802631 0.403806 0.655430 H\n0.297952 0.297606 0.726283 H\n0.609510 0.709349 0.229541 C\n0.254402 0.477038 0.411788 C\n0.966612 0.241453 0.525754 C\n0.079239 0.867246 0.925307 C\n0.579239 0.132754 0.574693 C\n0.754402 0.522962 0.088212 C\n0.466612 0.758547 0.974246 C\n0.109510 0.290651 0.270459 C\n0.890490 0.709349 0.729541 C\n0.533388 0.241453 0.025754 C\n0.245598 0.477038 0.911788 C\n0.420761 0.867246 0.425307 C\n0.920761 0.132754 0.074693 C\n0.033388 0.758547 0.474246 C\n0.745598 0.522962 0.588212 C\n0.390490 0.290651 0.770459 C\n0.756011 0.010401 0.902247 S\n0.256011 0.989599 0.597753 S\n0.743989 0.010401 0.402247 S\n0.243989 0.989599 0.097753 S\n0.954519 0.691463 0.221332 Cl\n0.454519 0.308537 0.278668 Cl\n0.545481 0.691463 0.721332 Cl\n0.045481 0.308537 0.778668 Cl\n",
"nsites": 78,
"nelements": 6,
"elements": [
"Sn",
"Sb",
"H",
"C",
"S",
"Cl"
],
"chemical_system": "C-Cl-H-S-Sb-Sn",
"density": 2.012842691669922,
"density_atomic": 0.07655238612782947,
"volume": 1018.910107775782,
"volume_molar": 7.866692424118627,
"formula_full": "Sn2 Sb4 H48 C16 S4 Cl4",
"formula_reduced": "SnSb2H24C8(SCl)2",
"formula_anonymous": "AB2C2D2E8F24",
"energy": -376.45068063,
"energy_per_atom": -4.826290777307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -371.98268063,
"band_gap": 3.0912,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042494,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.454000Z",
"spacegroup": 14
},
{
"id": "mp-1393717",
"created_at": "2022-09-04T14:42:46.270326Z",
"structure_string": "Li2 Mn1 V1 P2 O8 F2\n1.0\n5.260964 0.000000 0.000000\n-0.742105 5.265937 0.000000\n-1.935802 -2.817175 6.607280\nLi Mn V P O F\n2 1 1 2 8 2\ndirect\n0.270039 0.614774 0.811902 Li\n0.729961 0.385226 0.188098 Li\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 V\n0.684834 0.362642 0.760725 P\n0.315166 0.637358 0.239275 P\n0.371488 0.251370 0.911332 O\n0.752859 0.213482 0.608507 O\n0.695846 0.664996 0.656614 O\n0.123217 0.657134 0.119911 O\n0.876783 0.342866 0.880090 O\n0.304154 0.335004 0.343386 O\n0.247141 0.786518 0.391493 O\n0.628512 0.748630 0.088668 O\n0.864682 0.075717 0.253388 F\n0.135318 0.924283 0.746612 F\n",
"nsites": 16,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.154216003109915,
"density_atomic": 0.08740902624075952,
"volume": 183.04745731784703,
"volume_molar": 6.889609710801044,
"formula_full": "Li2 Mn1 V1 P2 O8 F2",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -79.94818053,
"energy_per_atom": -4.996761283125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.16018053,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.7064778,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.677000Z",
"spacegroup": 2
},
{
"id": "mp-1200250",
"created_at": "2022-09-04T14:42:46.520636Z",
"structure_string": "Na4 Li4 Ni4 P4 O16 F4\n1.0\n11.297374 0.000000 0.000000\n0.000000 5.078519 0.000000\n0.000000 0.031244 6.847585\nNa Li Ni P O F\n4 4 4 4 16 4\ndirect\n0.334891 0.751804 0.490295 Na\n0.834891 0.748196 0.509705 Na\n0.665109 0.248196 0.509705 Na\n0.165109 0.251804 0.490295 Na\n0.418380 0.265990 0.255134 Li\n0.918380 0.234010 0.744866 Li\n0.581620 0.734010 0.744866 Li\n0.081620 0.765990 0.255134 Li\n0.327869 0.734223 0.019693 Ni\n0.827869 0.765777 0.980307 Ni\n0.672131 0.265777 0.980307 Ni\n0.172131 0.234223 0.019693 Ni\n0.081810 0.725617 0.756492 P\n0.581810 0.774383 0.243508 P\n0.918190 0.274383 0.243508 P\n0.418190 0.225617 0.756492 P\n0.375803 0.262568 0.544444 O\n0.875803 0.237432 0.455556 O\n0.624197 0.737432 0.455556 O\n0.124197 0.762568 0.544444 O\n0.170952 0.863275 0.897706 O\n0.670952 0.636725 0.102294 O\n0.829048 0.136725 0.102294 O\n0.329048 0.363275 0.897706 O\n0.426244 0.924736 0.805264 O\n0.926244 0.575264 0.194736 O\n0.573756 0.075264 0.194736 O\n0.073756 0.424736 0.805264 O\n0.541407 0.356634 0.783667 O\n0.041407 0.143366 0.216333 O\n0.458593 0.643366 0.216333 O\n0.958593 0.856634 0.783667 O\n0.286563 0.034979 0.210377 F\n0.786563 0.465021 0.789623 F\n0.713437 0.965021 0.789623 F\n0.213437 0.534979 0.210377 F\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Na",
"Li",
"Ni",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Na-Ni-O-P",
"density": 3.425180853638053,
"density_atomic": 0.09163269946962227,
"volume": 392.8728522500266,
"volume_molar": 6.572043380645398,
"formula_full": "Na4 Li4 Ni4 P4 O16 F4",
"formula_reduced": "NaLiNiPO4F",
"formula_anonymous": "ABCDEF4",
"energy": -234.81581025,
"energy_per_atom": -6.5226613958333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.81181025,
"band_gap": 4.5594,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9996804,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.843000Z",
"spacegroup": 14
},
{
"id": "mp-1223700",
"created_at": "2022-09-04T14:42:46.556186Z",
"structure_string": "Mg1 Al8 Fe3 Si8 H16 O40\n1.0\n10.212879 6.938491 0.000000\n-10.212879 6.938491 0.000000\n0.000000 0.004905 5.177627\nMg Al Fe Si H O\n1 8 3 8 16 40\ndirect\n0.124086 0.875914 0.000000 Mg\n0.461381 0.538619 0.500000 Al\n0.962325 0.037675 0.000000 Al\n0.538655 0.461345 0.000000 Al\n0.039312 0.960688 0.500000 Al\n0.440869 0.942188 0.000845 Al\n0.557340 0.057323 0.500247 Al\n0.942677 0.442660 0.499753 Al\n0.057812 0.559131 0.999155 Al\n0.374684 0.625316 0.000000 Fe\n0.874862 0.125138 0.500000 Fe\n0.625340 0.374660 0.500000 Fe\n0.572828 0.814353 0.334244 Si\n0.685754 0.926912 0.834329 Si\n0.814769 0.573946 0.833658 Si\n0.927935 0.686313 0.332963 Si\n0.426054 0.185231 0.166342 Si\n0.313687 0.072065 0.667037 Si\n0.185647 0.427172 0.665756 Si\n0.073088 0.314246 0.165671 Si\n0.597947 0.676746 0.837006 H\n0.823289 0.901979 0.337635 H\n0.676764 0.598059 0.336212 H\n0.902040 0.823137 0.834745 H\n0.401941 0.323236 0.663788 H\n0.176863 0.097960 0.165255 H\n0.323254 0.402053 0.162994 H\n0.098021 0.176711 0.662365 H\n0.209510 0.614588 0.310781 H\n0.885618 0.290359 0.811744 H\n0.614278 0.209502 0.811214 H\n0.288159 0.885396 0.306536 H\n0.790498 0.385722 0.188786 H\n0.114604 0.711841 0.693464 H\n0.385412 0.790490 0.689219 H\n0.709641 0.114382 0.188256 H\n0.409236 0.792538 0.868182 O\n0.707526 0.090124 0.366996 O\n0.792532 0.409784 0.367551 O\n0.089105 0.710150 0.871318 O\n0.590216 0.207468 0.632449 O\n0.289850 0.910895 0.128682 O\n0.207462 0.590764 0.131818 O\n0.909876 0.292474 0.633004 O\n0.503781 0.905323 0.318827 O\n0.594570 0.995589 0.819044 O\n0.905859 0.505134 0.818278 O\n0.995525 0.594231 0.318806 O\n0.494866 0.094141 0.181722 O\n0.405769 0.004475 0.681194 O\n0.094677 0.496219 0.681173 O\n0.004411 0.405430 0.180956 O\n0.534451 0.601322 0.823499 O\n0.899305 0.964668 0.323652 O\n0.601400 0.534437 0.323419 O\n0.967454 0.897264 0.823455 O\n0.465563 0.398600 0.676581 O\n0.102736 0.032546 0.176545 O\n0.398678 0.465549 0.176501 O\n0.035332 0.100695 0.676348 O\n0.657374 0.833342 0.076175 O\n0.666470 0.842682 0.575745 O\n0.835212 0.659523 0.576354 O\n0.842322 0.666689 0.076711 O\n0.340477 0.164788 0.423646 O\n0.333311 0.157678 0.923289 O\n0.166658 0.342626 0.923825 O\n0.157318 0.333530 0.424255 O\n0.480657 0.681611 0.349653 O\n0.819073 0.018243 0.849174 O\n0.681995 0.481462 0.848490 O\n0.022100 0.818776 0.340626 O\n0.518538 0.318005 0.151510 O\n0.181224 0.977900 0.659374 O\n0.318389 0.519343 0.650347 O\n0.981757 0.180927 0.150826 O\n",
"nsites": 76,
"nelements": 6,
"elements": [
"Mg",
"Al",
"Fe",
"Si",
"H",
"O"
],
"chemical_system": "Al-Fe-H-Mg-O-Si",
"density": 2.9157654659551446,
"density_atomic": 0.10357134603653703,
"volume": 733.7936882001065,
"volume_molar": 5.814485367290253,
"formula_full": "Mg1 Al8 Fe3 Si8 H16 O40",
"formula_reduced": "MgAl8Fe3Si8(H2O5)8",
"formula_anonymous": "AB3C8D8E16F40",
"energy": -546.26832814,
"energy_per_atom": -7.187741159736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -512.02032814,
"band_gap": 3.5984,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0005008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.496000Z",
"spacegroup": 5
},
{
"id": "mp-1234893",
"created_at": "2022-09-04T14:42:48.445906Z",
"structure_string": "Mg1 V3 Co1 Sn2 P6 O24\n1.0\n9.221869 0.298776 0.253154\n4.321450 -7.473821 -0.035551\n4.288731 -2.554172 -6.988049\nMg V Co Sn P O\n1 3 1 2 6 24\ndirect\n0.663224 0.759431 0.166306 Mg\n0.056635 0.644602 0.632216 V\n0.461281 0.858345 0.837001 V\n0.948418 0.352604 0.354858 V\n0.555002 0.164153 0.151574 Co\n0.054975 0.972620 0.988301 Sn\n0.478132 0.411442 0.622181 Sn\n0.247581 0.251943 0.538356 P\n0.255717 0.953473 0.252103 P\n0.245082 0.542984 0.957944 P\n0.757808 0.474332 0.026575 P\n0.757485 0.029268 0.740012 P\n0.756048 0.752744 0.454555 P\n0.107845 0.126638 0.277761 O\n0.083641 0.516779 0.126030 O\n0.076553 0.296164 0.516256 O\n0.272016 0.055416 0.710898 O\n0.403445 0.253341 0.365990 O\n0.228874 0.398134 0.611342 O\n0.276516 0.945408 0.062027 O\n0.214485 0.768150 0.413708 O\n0.617715 0.676082 0.005987 O\n0.208549 0.610248 0.769320 O\n0.710412 0.331098 0.024566 O\n0.575712 0.059258 0.737010 O\n0.431887 0.943798 0.240326 O\n0.284537 0.704553 0.951676 O\n0.786706 0.426694 0.212217 O\n0.407586 0.365538 0.954205 O\n0.786281 0.224149 0.606796 O\n0.746366 0.978188 0.945479 O\n0.755662 0.608223 0.394256 O\n0.608460 0.754616 0.640178 O\n0.730140 0.943535 0.288731 O\n0.936043 0.684309 0.476127 O\n0.926454 0.503170 0.859575 O\n0.901017 0.877322 0.665684 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"V",
"Co",
"Sn",
"P",
"O"
],
"chemical_system": "Co-Mg-O-P-Sn-V",
"density": 3.4992494136266665,
"density_atomic": 0.07473323707152718,
"volume": 495.0943040857082,
"volume_molar": 8.058182672103726,
"formula_full": "Mg1 V3 Co1 Sn2 P6 O24",
"formula_reduced": "MgV3CoSn2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -289.09373395,
"energy_per_atom": -7.813344160810811,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.86773395,
"band_gap": 1.2314000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.066000Z",
"spacegroup": 1
},
{
"id": "mp-559586",
"created_at": "2022-09-04T14:42:49.936615Z",
"structure_string": "Ba4 Na8 Nd8 Si16 C4 O60\n1.0\n7.057606 0.000000 0.000000\n0.000000 13.612613 0.000000\n0.000000 0.000000 14.187093\nBa Na Nd Si C O\n4 8 8 16 4 60\ndirect\n0.410590 0.250000 0.140603 Ba\n0.910590 0.750000 0.359397 Ba\n0.089410 0.250000 0.640603 Ba\n0.589410 0.750000 0.859397 Ba\n0.763996 0.962776 0.470714 Na\n0.236004 0.037224 0.529286 Na\n0.263996 0.462776 0.029286 Na\n0.763996 0.537224 0.470714 Na\n0.736004 0.537224 0.970714 Na\n0.236004 0.462776 0.529286 Na\n0.263996 0.037224 0.029286 Na\n0.736004 0.962776 0.970714 Na\n0.881018 0.942812 0.712543 Nd\n0.381018 0.057188 0.787457 Nd\n0.118982 0.442812 0.287457 Nd\n0.618982 0.942812 0.212543 Nd\n0.618982 0.557188 0.212543 Nd\n0.381018 0.442812 0.787457 Nd\n0.118982 0.057188 0.287457 Nd\n0.881018 0.557188 0.712543 Nd\n0.118478 0.866556 0.149504 Si\n0.381522 0.866556 0.649504 Si\n0.619094 0.137144 0.574416 Si\n0.880906 0.137144 0.074416 Si\n0.380906 0.862856 0.425584 Si\n0.618478 0.366556 0.350496 Si\n0.381522 0.633444 0.649504 Si\n0.380906 0.637144 0.425584 Si\n0.881522 0.133444 0.850496 Si\n0.118478 0.633444 0.149504 Si\n0.119094 0.637144 0.925584 Si\n0.881522 0.366556 0.850496 Si\n0.119094 0.862856 0.925584 Si\n0.619094 0.362856 0.574416 Si\n0.618478 0.133444 0.350496 Si\n0.880906 0.362856 0.074416 Si\n0.879393 0.750000 0.598480 C\n0.620607 0.750000 0.098480 C\n0.379393 0.250000 0.901520 C\n0.120607 0.250000 0.401520 C\n0.051022 0.100413 0.778819 O\n0.948978 0.899587 0.221181 O\n0.556668 0.382798 0.461953 O\n0.868818 0.750000 0.690394 O\n0.614326 0.833281 0.054105 O\n0.207302 0.750000 0.918282 O\n0.551022 0.600413 0.721181 O\n0.576016 0.874772 0.366131 O\n0.576016 0.625228 0.366131 O\n0.631182 0.750000 0.190394 O\n0.385674 0.166719 0.945895 O\n0.293271 0.564078 0.899455 O\n0.948978 0.600413 0.221181 O\n0.448978 0.100413 0.278819 O\n0.293271 0.935922 0.899455 O\n0.707302 0.250000 0.581718 O\n0.885674 0.833281 0.554105 O\n0.292698 0.750000 0.418282 O\n0.706729 0.435922 0.100545 O\n0.131182 0.250000 0.309606 O\n0.204474 0.939232 0.672683 O\n0.943332 0.117202 0.961953 O\n0.204474 0.560768 0.672683 O\n0.795526 0.060768 0.327317 O\n0.076016 0.374772 0.133869 O\n0.114326 0.166719 0.445895 O\n0.169108 0.750000 0.168190 O\n0.423984 0.125228 0.633869 O\n0.051022 0.399587 0.778819 O\n0.368818 0.250000 0.809606 O\n0.614326 0.666719 0.054105 O\n0.669108 0.250000 0.331810 O\n0.923984 0.625228 0.866131 O\n0.206729 0.564078 0.399455 O\n0.114326 0.333281 0.445895 O\n0.295526 0.560768 0.172683 O\n0.295526 0.939232 0.172683 O\n0.793271 0.435922 0.600545 O\n0.206729 0.935922 0.399455 O\n0.385674 0.333281 0.945895 O\n0.706729 0.064078 0.100545 O\n0.330892 0.750000 0.668190 O\n0.056668 0.882798 0.038047 O\n0.551022 0.899587 0.721181 O\n0.443332 0.617202 0.538047 O\n0.943332 0.382798 0.961953 O\n0.793271 0.064078 0.600545 O\n0.056668 0.617202 0.038047 O\n0.795526 0.439232 0.327317 O\n0.076016 0.125228 0.133869 O\n0.556668 0.117202 0.461953 O\n0.443332 0.882798 0.538047 O\n0.830892 0.250000 0.831810 O\n0.923984 0.874772 0.866131 O\n0.423984 0.374772 0.633869 O\n0.885674 0.666719 0.554105 O\n0.704474 0.060768 0.827317 O\n0.704474 0.439232 0.827317 O\n0.792698 0.250000 0.081718 O\n0.448978 0.399587 0.278819 O\n",
"nsites": 100,
"nelements": 6,
"elements": [
"Ba",
"Na",
"Nd",
"Si",
"C",
"O"
],
"chemical_system": "Ba-C-Na-Nd-O-Si",
"density": 4.074673108829034,
"density_atomic": 0.0733681683191661,
"volume": 1362.9889131888935,
"volume_molar": 8.208111089542937,
"formula_full": "Ba4 Na8 Nd8 Si16 C4 O60",
"formula_reduced": "BaNa2Nd2Si4CO15",
"formula_anonymous": "ABC2D2E4F15",
"energy": -795.26954117,
"energy_per_atom": -7.952695411700001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -754.04954117,
"band_gap": 4.8248,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003335,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.232000Z",
"spacegroup": 62
},
{
"id": "mp-698440",
"created_at": "2022-09-04T14:47:58.708007Z",
"structure_string": "Si4 B4 H4 C12 N4 Cl8\n1.0\n10.236609 0.000000 0.000000\n0.000000 8.459422 0.000000\n0.000000 1.191877 8.848156\nSi B H C N Cl\n4 4 4 12 4 8\ndirect\n0.947217 0.347863 0.754340 Si\n0.447217 0.152137 0.245660 Si\n0.052783 0.652137 0.245660 Si\n0.552783 0.847863 0.754340 Si\n0.929656 0.414092 0.057464 B\n0.429656 0.085908 0.942536 B\n0.070344 0.585908 0.942536 B\n0.570344 0.914092 0.057464 B\n0.105714 0.328032 0.950085 H\n0.605714 0.171968 0.049915 H\n0.894286 0.671968 0.049915 H\n0.394286 0.828032 0.950085 H\n0.002712 0.441182 0.557438 C\n0.502712 0.058818 0.442562 C\n0.997288 0.558818 0.442562 C\n0.497288 0.941182 0.557438 C\n0.053931 0.284295 0.589245 C\n0.553931 0.215705 0.410755 C\n0.946069 0.715705 0.410755 C\n0.446069 0.784295 0.589245 C\n0.036438 0.167869 0.696342 C\n0.536438 0.332131 0.303658 C\n0.963562 0.832131 0.303658 C\n0.463562 0.667869 0.696342 C\n0.031033 0.407920 0.920600 N\n0.531033 0.092080 0.079400 N\n0.968967 0.592080 0.079400 N\n0.468967 0.907920 0.920600 N\n0.954587 0.262121 0.215270 Cl\n0.454587 0.237879 0.784730 Cl\n0.045413 0.737879 0.784730 Cl\n0.545413 0.762121 0.215270 Cl\n0.760552 0.414518 0.975752 Cl\n0.260552 0.085482 0.024248 Cl\n0.239448 0.585482 0.024248 Cl\n0.739448 0.914518 0.975752 Cl\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Si",
"B",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "B-C-Cl-H-N-Si",
"density": 1.3943715898295794,
"density_atomic": 0.046984317673745384,
"volume": 766.2131064663015,
"volume_molar": 12.817342164713706,
"formula_full": "Si4 B4 H4 C12 N4 Cl8",
"formula_reduced": "SiBHC3NCl2",
"formula_anonymous": "ABCDE2F3",
"energy": -219.34939916,
"energy_per_atom": -6.093038865555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.99339916,
"band_gap": 0.7866,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0009592,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.938000Z",
"spacegroup": 14
},
{
"id": "mp-1235974",
"created_at": "2022-09-04T14:42:50.638197Z",
"structure_string": "Rb1 Li1 Cu2 H3 S2 O10\n1.0\n-4.609523 -3.216733 1.703007\n4.596171 -3.190794 -1.686723\n5.153922 -3.210664 5.986991\nRb Li Cu H S O\n1 1 2 3 2 10\ndirect\n0.465627 0.003177 0.532619 Rb\n0.133752 0.557193 0.310913 Li\n0.018954 0.484606 0.989098 Cu\n0.530754 0.989119 0.989729 Cu\n0.744015 0.535563 0.720853 H\n0.381389 0.447168 0.159261 H\n0.598569 0.526611 0.874091 H\n0.078501 0.175482 0.745729 S\n0.875745 0.819700 0.307536 S\n0.798933 0.022507 0.794788 O\n0.181882 0.405894 0.795455 O\n0.156261 0.945773 0.275886 O\n0.783536 0.570222 0.275675 O\n0.701652 0.441582 0.856133 O\n0.303876 0.581812 0.112439 O\n0.189245 0.958513 0.849460 O\n0.786546 0.044275 0.172821 O\n0.153746 0.298084 0.549810 O\n0.775664 0.733640 0.491704 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Rb",
"Li",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Li-O-Rb-S",
"density": 3.191734186100622,
"density_atomic": 0.08176458226447515,
"volume": 232.37445204016,
"volume_molar": 7.3652192590195416,
"formula_full": "Rb1 Li1 Cu2 H3 S2 O10",
"formula_reduced": "RbLiCu2H3(SO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -110.09965688,
"energy_per_atom": -5.794718783157895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.22965687999998,
"band_gap": 0.2804999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9913477,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.288000Z",
"spacegroup": 8
},
{
"id": "mp-1193739",
"created_at": "2022-09-04T14:40:35.598588Z",
"structure_string": "Na2 P2 H12 N2 O8 F2\n1.0\n0.013572 0.000000 5.020376\n6.063443 0.000000 -0.062500\n0.000000 9.121176 0.000000\nNa P H N O F\n2 2 12 2 8 2\ndirect\n0.887589 0.495023 0.042005 Na\n0.387589 0.995023 0.957995 Na\n0.005636 0.002717 0.221410 P\n0.505636 0.502717 0.778590 P\n0.495945 0.838531 0.584479 H\n0.995945 0.338531 0.415521 H\n0.660104 0.021081 0.475591 H\n0.160104 0.521081 0.524409 H\n0.316964 0.025438 0.488904 H\n0.816964 0.525439 0.511096 H\n0.511634 0.111611 0.631028 H\n0.011634 0.611611 0.368972 H\n0.923363 0.859528 0.798371 H\n0.423363 0.359528 0.201629 H\n0.931954 0.113092 0.790671 H\n0.431954 0.613092 0.209329 H\n0.495732 0.001108 0.544608 N\n0.995732 0.501108 0.455392 N\n0.125361 0.190338 0.131638 O\n0.625361 0.690338 0.868362 O\n0.106400 0.773586 0.182401 O\n0.606400 0.273586 0.817599 O\n0.990820 0.048280 0.386502 O\n0.490820 0.548280 0.613498 O\n0.047681 0.983128 0.779968 O\n0.547681 0.483128 0.220032 O\n0.691416 0.995750 0.172255 F\n0.191416 0.495750 0.827745 F\n",
"nsites": 28,
"nelements": 6,
"elements": [
"Na",
"P",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-H-N-Na-O-P",
"density": 1.87801320626341,
"density_atomic": 0.10084155865887252,
"volume": 277.6633004525305,
"volume_molar": 5.971883854326108,
"formula_full": "Na2 P2 H12 N2 O8 F2",
"formula_reduced": "NaPH6NO4F",
"formula_anonymous": "ABCDE4F6",
"energy": -160.81547199,
"energy_per_atom": -5.743409713928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.67347199,
"band_gap": 4.7748,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015461,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.485000Z",
"spacegroup": 7
},
{
"id": "mp-1201488",
"created_at": "2022-09-04T14:42:51.667760Z",
"structure_string": "Na4 Ca2 Ni4 P8 H40 O48\n1.0\n-5.998699 0.000000 -5.557376\n5.998699 0.000000 -5.557376\n0.000000 -16.545394 5.557376\nNa Ca Ni P H O\n4 2 4 8 40 48\ndirect\n0.928943 0.841805 0.699962 Na\n0.141843 0.228981 0.300038 Na\n0.091805 0.678943 0.199962 Na\n0.478981 0.891843 0.800038 Na\n0.126614 0.626614 0.500000 Ca\n0.876614 0.876614 0.000000 Ca\n0.998195 0.254871 0.713745 Ni\n0.541126 0.284450 0.286255 Ni\n0.504871 0.748195 0.213745 Ni\n0.534450 0.291126 0.786255 Ni\n0.254302 0.036614 0.639848 P\n0.396766 0.614455 0.360152 P\n0.286614 0.004302 0.139848 P\n0.864455 0.146766 0.860152 P\n0.295188 0.386458 0.635872 P\n0.750586 0.659315 0.364128 P\n0.636458 0.045188 0.135872 P\n0.909315 0.500586 0.864128 P\n0.701497 0.285680 0.601114 H\n0.684566 0.100382 0.398886 H\n0.535680 0.451497 0.101114 H\n0.350382 0.434566 0.898886 H\n0.700328 0.094368 0.612718 H\n0.481650 0.087610 0.387282 H\n0.344368 0.450328 0.112718 H\n0.337610 0.231650 0.887282 H\n0.187640 0.800194 0.832962 H\n0.967231 0.354677 0.167038 H\n0.050194 0.937640 0.332962 H\n0.604677 0.717231 0.667038 H\n0.152443 0.635707 0.764584 H\n0.871122 0.387859 0.235416 H\n0.885707 0.902443 0.264584 H\n0.637859 0.621122 0.735416 H\n0.817469 0.547048 0.566709 H\n0.980339 0.250760 0.433291 H\n0.797048 0.567469 0.066709 H\n0.500760 0.730339 0.933291 H\n0.995648 0.521513 0.619338 H\n0.902175 0.376311 0.380662 H\n0.771513 0.745648 0.119338 H\n0.626311 0.652175 0.880662 H\n0.611956 0.819762 0.524753 H\n0.295009 0.087203 0.475247 H\n0.069762 0.361956 0.024753 H\n0.337203 0.045009 0.975247 H\n0.486286 0.873156 0.579089 H\n0.294067 0.907197 0.420911 H\n0.123156 0.236286 0.079089 H\n0.157197 0.044067 0.920911 H\n0.504526 0.446369 0.539171 H\n0.907198 0.965355 0.460829 H\n0.696369 0.254526 0.039171 H\n0.215355 0.657198 0.960829 H\n0.597387 0.361387 0.473225 H\n0.888162 0.124162 0.526775 H\n0.611387 0.347387 0.973225 H\n0.374162 0.638162 0.026775 H\n0.125984 0.405384 0.660635 O\n0.744749 0.465349 0.339365 O\n0.655384 0.875984 0.160635 O\n0.715349 0.494749 0.839365 O\n0.075821 0.044201 0.653371 O\n0.390831 0.422450 0.346629 O\n0.294201 0.825821 0.153371 O\n0.672450 0.140831 0.846629 O\n0.925860 0.108861 0.782044 O\n0.326817 0.143815 0.217956 O\n0.358861 0.675860 0.282044 O\n0.393815 0.076817 0.717956 O\n0.764856 0.210050 0.630497 O\n0.579553 0.134359 0.369503 O\n0.460050 0.514856 0.130497 O\n0.384359 0.329553 0.869503 O\n0.988489 0.470459 0.791423 O\n0.679036 0.197067 0.208577 O\n0.720459 0.738489 0.291423 O\n0.447067 0.429036 0.708577 O\n0.315002 0.479191 0.570948 O\n0.908243 0.744054 0.429052 O\n0.729191 0.065002 0.070948 O\n0.994054 0.658243 0.929052 O\n0.286634 0.185701 0.592144 O\n0.593557 0.694490 0.407856 O\n0.435701 0.036634 0.092144 O\n0.944490 0.343557 0.907856 O\n0.272498 0.875239 0.581905 O\n0.293334 0.690593 0.418095 O\n0.125239 0.022498 0.081905 O\n0.940593 0.043334 0.918095 O\n0.191471 0.757334 0.776516 O\n0.980819 0.414956 0.223484 O\n0.007334 0.941471 0.276516 O\n0.664956 0.730819 0.723484 O\n0.935888 0.601286 0.590018 O\n0.011268 0.345870 0.409982 O\n0.851286 0.685888 0.090018 O\n0.595870 0.761268 0.909982 O\n0.609244 0.877000 0.580036 O\n0.296964 0.029208 0.419964 O\n0.127000 0.359244 0.080036 O\n0.279208 0.046964 0.919964 O\n0.616469 0.415385 0.530914 O\n0.884471 0.085555 0.469086 O\n0.665385 0.366469 0.030914 O\n0.335555 0.634471 0.969086 O\n",
"nsites": 106,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Ni",
"P",
"H",
"O"
],
"chemical_system": "Ca-H-Na-Ni-O-P",
"density": 2.202164900969634,
"density_atomic": 0.09608860848413162,
"volume": 1103.1484550794091,
"volume_molar": 6.267278561947867,
"formula_full": "Na4 Ca2 Ni4 P8 H40 O48",
"formula_reduced": "Na2CaNi2P4(H5O6)4",
"formula_anonymous": "AB2C2D4E20F24",
"energy": -643.19165236,
"energy_per_atom": -6.067845776981132,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -600.05165236,
"band_gap": 3.9443,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000388,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.460000Z",
"spacegroup": 43
},
{
"id": "mp-776449",
"created_at": "2022-09-04T14:43:41.766889Z",
"structure_string": "Li4 Mn2 V2 P4 O16 F4\n1.0\n6.912302 0.000000 0.000000\n3.387329 6.606169 0.000000\n0.226927 0.336928 7.970900\nLi Mn V P O F\n4 2 2 4 16 4\ndirect\n0.744068 0.812285 0.825920 Li\n0.246222 0.811755 0.325457 Li\n0.753778 0.188245 0.674543 Li\n0.255932 0.187715 0.174080 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.281872 0.238715 0.837389 P\n0.781172 0.235587 0.340254 P\n0.218828 0.764413 0.659746 P\n0.718128 0.761285 0.162611 P\n0.407791 0.612491 0.767174 O\n0.278069 0.918477 0.558841 O\n0.221233 0.087190 0.939512 O\n0.328958 0.345610 0.982145 O\n0.092244 0.388526 0.728110 O\n0.837913 0.338430 0.482563 O\n0.010433 0.888109 0.767809 O\n0.508289 0.883621 0.267758 O\n0.491711 0.116379 0.732242 O\n0.989567 0.111891 0.232191 O\n0.162087 0.661570 0.517437 O\n0.907756 0.611474 0.271890 O\n0.671042 0.654390 0.017855 O\n0.778767 0.912810 0.060488 O\n0.721931 0.081523 0.441159 O\n0.592209 0.387509 0.232826 O\n0.765797 0.262139 0.899673 F\n0.729728 0.737034 0.609417 F\n0.270272 0.262966 0.390583 F\n0.234203 0.737861 0.100327 F\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.1725274054901806,
"density_atomic": 0.08791646829595917,
"volume": 363.98186392424486,
"volume_molar": 6.849843808246776,
"formula_full": "Li4 Mn2 V2 P4 O16 F4",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -239.99276725,
"energy_per_atom": -7.4997739765625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.41676725,
"band_gap": 0.2445999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.051000Z",
"spacegroup": 2
},
{
"id": "mp-802414",
"created_at": "2022-09-04T14:43:38.254533Z",
"structure_string": "Li3 V1 Cr1 P2 H2 O10\n1.0\n5.228243 0.000000 0.000000\n-0.477975 5.555699 0.000000\n-2.201985 -2.886469 6.599769\nLi V Cr P H O\n3 1 1 2 2 10\ndirect\n0.406454 0.775249 0.828434 Li\n0.514050 0.147208 0.260543 Li\n0.323818 0.993017 0.156326 Li\n0.482261 0.488920 0.507179 V\n0.011300 0.008669 0.991530 Cr\n0.120842 0.415680 0.222443 P\n0.907033 0.611496 0.755268 P\n0.316854 0.562890 0.348030 H\n0.690174 0.398684 0.663159 H\n0.433447 0.221024 0.730011 O\n0.914124 0.421953 0.366026 O\n0.995811 0.988570 0.666205 O\n0.582096 0.685184 0.066942 O\n0.022877 0.553973 0.111967 O\n0.992230 0.452296 0.871826 O\n0.432019 0.311417 0.928398 O\n0.006489 0.021524 0.324449 O\n0.118617 0.641571 0.597753 O\n0.567288 0.793471 0.261642 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.0119868232031677,
"density_atomic": 0.09911294781112266,
"volume": 191.70048333349823,
"volume_molar": 6.076038391549265,
"formula_full": "Li3 V1 Cr1 P2 H2 O10",
"formula_reduced": "Li3VCrP2(HO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -77.57712333,
"energy_per_atom": -4.083006491052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.91012333,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9311272,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.075000Z",
"spacegroup": 1
}
]
}