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=12176",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12174",
"results": [
{
"id": "mp-707176",
"created_at": "2022-09-04T14:48:26.686160Z",
"structure_string": "Na2 Ca4 Al4 P4 H10 O22 F8\n1.0\n10.788991 0.000000 0.000000\n0.000000 5.530614 0.000000\n0.000000 2.569571 9.233817\nNa Ca Al P H O F\n2 4 4 4 10 22 8\ndirect\n0.250000 0.793013 0.686479 Na\n0.750000 0.206987 0.313521 Na\n0.915924 0.761603 0.143429 Ca\n0.415924 0.238397 0.856571 Ca\n0.084076 0.238397 0.856571 Ca\n0.584076 0.761603 0.143429 Ca\n0.094607 0.228463 0.258064 Al\n0.594607 0.771537 0.741936 Al\n0.905393 0.771537 0.741936 Al\n0.405393 0.228463 0.258064 Al\n0.250000 0.627607 0.043950 P\n0.750000 0.372393 0.956050 P\n0.250000 0.358330 0.508632 P\n0.750000 0.641670 0.491368 P\n0.250000 0.018545 0.152003 H\n0.750000 0.981455 0.847997 H\n0.518803 0.827246 0.436920 H\n0.018803 0.172754 0.563080 H\n0.481197 0.172754 0.563080 H\n0.981197 0.827246 0.436920 H\n0.378365 0.773876 0.391410 H\n0.878365 0.226124 0.608590 H\n0.621635 0.226124 0.608590 H\n0.121635 0.773876 0.391410 H\n0.250000 0.912718 0.972088 O\n0.750000 0.087282 0.027912 O\n0.250000 0.101583 0.231362 O\n0.750000 0.898417 0.768638 O\n0.250000 0.237882 0.674962 O\n0.750000 0.762118 0.325038 O\n0.250000 0.645877 0.470369 O\n0.750000 0.354123 0.529631 O\n0.250000 0.476009 0.928992 O\n0.750000 0.523991 0.071008 O\n0.457831 0.869791 0.354333 O\n0.957831 0.130209 0.645667 O\n0.542169 0.130209 0.645667 O\n0.042169 0.869791 0.354333 O\n0.366701 0.261067 0.444042 O\n0.866701 0.738933 0.555958 O\n0.633299 0.738933 0.555958 O\n0.133299 0.261067 0.444042 O\n0.367688 0.557265 0.143659 O\n0.867688 0.442735 0.856341 O\n0.632312 0.442735 0.856341 O\n0.132312 0.557265 0.143659 O\n0.466610 0.142278 0.096159 F\n0.966610 0.857722 0.903841 F\n0.533390 0.857722 0.903841 F\n0.033390 0.142278 0.096159 F\n0.442061 0.655581 0.716808 F\n0.942061 0.344419 0.283192 F\n0.557939 0.344419 0.283192 F\n0.057939 0.655581 0.716808 F\n",
"nsites": 54,
"nelements": 7,
"elements": [
"Na",
"Ca",
"Al",
"P",
"H",
"O",
"F"
],
"chemical_system": "Al-Ca-F-H-Na-O-P",
"density": 2.8696332797338187,
"density_atomic": 0.09800727564825865,
"volume": 550.9795027238822,
"volume_molar": 6.144585409774116,
"formula_full": "Na2 Ca4 Al4 P4 H10 O22 F8",
"formula_reduced": "NaCa2Al2P2H5O11F4",
"formula_anonymous": "AB2C2D2E4F5G11",
"energy": -357.41403927,
"energy_per_atom": -6.618778505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.60403927,
"band_gap": 5.4846,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004593,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:22.988000Z",
"spacegroup": 11
},
{
"id": "mp-1198363",
"created_at": "2022-09-04T14:48:25.936841Z",
"structure_string": "K8 U4 H16 C16 S4 N4 O40\n1.0\n15.120840 0.000000 0.000000\n0.000000 8.116682 0.000000\n0.000000 6.541349 11.195409\nK U H C S N O\n8 4 16 16 4 4 40\ndirect\n0.191560 0.710792 0.243132 K\n0.308440 0.710792 0.743132 K\n0.808440 0.289208 0.756868 K\n0.691560 0.289208 0.256868 K\n0.124061 0.311311 0.112444 K\n0.375939 0.311311 0.612444 K\n0.875939 0.688689 0.887556 K\n0.624061 0.688689 0.387556 K\n0.418698 0.122535 0.181455 U\n0.081302 0.122535 0.681455 U\n0.581302 0.877465 0.818545 U\n0.918698 0.877465 0.318545 U\n0.256236 0.276889 0.325005 H\n0.243764 0.276889 0.825005 H\n0.743764 0.723111 0.674995 H\n0.756236 0.723111 0.174995 H\n0.158451 0.289171 0.363489 H\n0.341549 0.289171 0.863489 H\n0.841549 0.710829 0.636511 H\n0.658451 0.710829 0.136511 H\n0.100197 0.619982 0.851276 H\n0.399803 0.619982 0.351276 H\n0.899803 0.380018 0.148724 H\n0.600197 0.380018 0.648724 H\n0.110401 0.442687 0.834504 H\n0.389599 0.442687 0.334504 H\n0.889599 0.557313 0.165496 H\n0.610401 0.557313 0.665496 H\n0.333639 0.597279 0.037499 C\n0.166361 0.597279 0.537499 C\n0.666361 0.402721 0.962501 C\n0.833639 0.402721 0.462501 C\n0.423452 0.827301 0.472831 C\n0.076548 0.827301 0.972831 C\n0.576548 0.172699 0.527169 C\n0.923452 0.172699 0.027169 C\n0.388764 0.019188 0.458620 C\n0.111236 0.019188 0.958620 C\n0.611236 0.980812 0.541380 C\n0.888764 0.980812 0.041380 C\n0.516218 0.905291 0.053249 C\n0.983782 0.905291 0.553249 C\n0.483782 0.094709 0.946751 C\n0.016218 0.094709 0.446751 C\n0.305215 0.816727 0.980033 S\n0.194785 0.816727 0.480033 S\n0.694785 0.183273 0.019967 S\n0.805215 0.183273 0.519967 S\n0.353795 0.433652 0.079195 N\n0.146205 0.433652 0.579195 N\n0.646205 0.566348 0.920805 N\n0.853795 0.566348 0.420805 N\n0.311291 0.023331 0.179633 O\n0.188709 0.023331 0.679633 O\n0.688709 0.976669 0.820367 O\n0.811291 0.976669 0.320367 O\n0.526282 0.218271 0.184255 O\n0.973718 0.218271 0.684255 O\n0.473718 0.781729 0.815745 O\n0.026282 0.781729 0.315745 O\n0.445788 0.840134 0.372134 O\n0.054212 0.840134 0.872134 O\n0.554212 0.159866 0.627866 O\n0.945788 0.159866 0.127866 O\n0.376239 0.152353 0.347928 O\n0.123761 0.152353 0.847928 O\n0.623761 0.847647 0.652072 O\n0.876239 0.847647 0.152072 O\n0.427458 0.681133 0.572685 O\n0.072542 0.681133 0.072685 O\n0.572542 0.318867 0.427315 O\n0.927458 0.318867 0.927315 O\n0.375200 0.035345 0.547240 O\n0.124800 0.035345 0.047240 O\n0.624800 0.964655 0.452760 O\n0.875200 0.964655 0.952760 O\n0.498250 0.873648 0.156791 O\n0.001750 0.873648 0.656791 O\n0.501750 0.126352 0.843209 O\n0.998250 0.126352 0.343209 O\n0.440311 0.203794 0.972384 O\n0.059689 0.203794 0.472384 O\n0.559689 0.796206 0.027616 O\n0.940311 0.796206 0.527616 O\n0.198317 0.335942 0.294454 O\n0.301683 0.335942 0.794454 O\n0.801683 0.664058 0.705546 O\n0.698317 0.664058 0.205546 O\n0.142137 0.522265 0.859069 O\n0.357863 0.522265 0.359069 O\n0.857863 0.477735 0.140931 O\n0.642137 0.477735 0.640931 O\n",
"nsites": 92,
"nelements": 7,
"elements": [
"K",
"U",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-K-N-O-S-U",
"density": 2.7765354645670346,
"density_atomic": 0.06695660330981401,
"volume": 1374.0243001023814,
"volume_molar": 8.994095372692417,
"formula_full": "K8 U4 H16 C16 S4 N4 O40",
"formula_reduced": "K2UH4C4SNO10",
"formula_anonymous": "ABCD2E4F4G10",
"energy": -664.2128482300001,
"energy_per_atom": -7.219704872065218,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -633.27684823,
"band_gap": 1.6629,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029959,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:42.124000Z",
"spacegroup": 14
},
{
"id": "mp-1221200",
"created_at": "2022-09-04T14:48:26.029770Z",
"structure_string": "Na8 Li8 Mn2 Fe6 P8 O32 F8\n1.0\n11.122789 0.000000 0.000000\n0.000000 6.440123 0.000000\n0.000000 6.392631 11.627793\nNa Li Mn Fe P O F\n8 8 2 6 8 32 8\ndirect\n0.273476 0.853551 0.153510 Na\n0.773476 0.146449 0.346490 Na\n0.726477 0.660314 0.846845 Na\n0.226477 0.339686 0.653155 Na\n0.726524 0.146449 0.846490 Na\n0.226524 0.853551 0.653510 Na\n0.273523 0.339686 0.153155 Na\n0.773523 0.660314 0.346845 Na\n0.222754 0.342134 0.908059 Li\n0.722754 0.657866 0.591941 Li\n0.777246 0.657866 0.091941 Li\n0.277246 0.342134 0.408059 Li\n0.549365 0.017516 0.232216 Li\n0.049365 0.982484 0.267784 Li\n0.450635 0.982484 0.767784 Li\n0.950635 0.017516 0.732216 Li\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.253946 0.829579 0.419661 P\n0.753946 0.170421 0.080339 P\n0.746054 0.170421 0.580339 P\n0.246054 0.829579 0.919661 P\n0.459789 0.493416 0.756787 P\n0.959789 0.506584 0.743213 P\n0.540211 0.506584 0.243213 P\n0.040211 0.493416 0.256787 P\n0.009395 0.378947 0.869436 O\n0.509395 0.621053 0.630564 O\n0.990605 0.621053 0.130564 O\n0.490605 0.378947 0.369436 O\n0.127677 0.766803 0.481659 O\n0.627677 0.233197 0.018341 O\n0.872323 0.233197 0.518341 O\n0.372323 0.766803 0.981659 O\n0.321197 0.491658 0.758698 O\n0.821197 0.508342 0.741302 O\n0.678803 0.508342 0.241302 O\n0.178803 0.491658 0.258698 O\n0.491214 0.369991 0.180026 O\n0.991214 0.630009 0.319974 O\n0.509386 0.233109 0.816504 O\n0.009386 0.766891 0.683496 O\n0.508786 0.630009 0.819974 O\n0.008786 0.369991 0.680026 O\n0.490614 0.766891 0.183496 O\n0.990614 0.233109 0.316504 O\n0.320366 0.588694 0.462129 O\n0.820366 0.411306 0.037871 O\n0.680333 0.013680 0.537612 O\n0.180333 0.986320 0.962388 O\n0.679634 0.411306 0.537871 O\n0.179634 0.588694 0.962129 O\n0.319667 0.986320 0.462388 O\n0.819667 0.013680 0.037612 O\n0.234497 0.960011 0.289862 O\n0.734497 0.039989 0.210138 O\n0.765503 0.039989 0.710138 O\n0.265503 0.960011 0.789862 O\n0.063246 0.143297 0.106726 F\n0.563246 0.856703 0.393274 F\n0.936754 0.856703 0.893274 F\n0.436754 0.143297 0.606726 F\n0.368422 0.223130 0.028492 F\n0.868422 0.776870 0.471508 F\n0.631578 0.776870 0.971508 F\n0.131578 0.223130 0.528492 F\n",
"nsites": 72,
"nelements": 7,
"elements": [
"Na",
"Li",
"Mn",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-Mn-Na-O-P",
"density": 3.182128745333926,
"density_atomic": 0.08644250503625946,
"volume": 832.923571219953,
"volume_molar": 6.966643039178392,
"formula_full": "Na8 Li8 Mn2 Fe6 P8 O32 F8",
"formula_reduced": "Na4Li4MnFe3P4(O4F)4",
"formula_anonymous": "AB3C4D4E4F4G16",
"energy": -500.30654029,
"energy_per_atom": -6.948701948472222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -457.75454029,
"band_gap": 3.8622,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 34.0000976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:23.498000Z",
"spacegroup": 14
},
{
"id": "mp-720895",
"created_at": "2022-09-04T14:47:28.353254Z",
"structure_string": "Re4 H88 C16 S16 N32 Cl32 O12\n1.0\n9.072339 0.000000 0.000000\n0.000000 17.011088 0.000000\n0.000000 0.000000 17.794701\nRe H C S N Cl O\n4 88 16 16 32 32 12\ndirect\n0.340407 0.250000 0.561351 Re\n0.159593 0.250000 0.061351 Re\n0.659593 0.750000 0.438649 Re\n0.840407 0.750000 0.938649 Re\n0.905931 0.124405 0.471800 H\n0.594069 0.375595 0.971800 H\n0.094069 0.624405 0.528200 H\n0.405931 0.875595 0.028200 H\n0.094069 0.875595 0.528200 H\n0.405931 0.624405 0.028200 H\n0.905931 0.375595 0.471800 H\n0.594069 0.124405 0.971800 H\n0.891387 0.166547 0.564008 H\n0.608613 0.333453 0.064008 H\n0.108613 0.666547 0.435992 H\n0.391387 0.833453 0.935992 H\n0.108613 0.833453 0.435992 H\n0.391387 0.666547 0.935992 H\n0.891387 0.333453 0.564008 H\n0.608613 0.166547 0.064008 H\n0.828273 0.993789 0.453727 H\n0.671727 0.506211 0.953727 H\n0.171727 0.493789 0.546273 H\n0.328273 0.006211 0.046273 H\n0.171727 0.006211 0.546273 H\n0.328273 0.493789 0.046273 H\n0.828273 0.506211 0.453727 H\n0.671727 0.993789 0.953727 H\n0.754758 0.940878 0.530261 H\n0.745242 0.559122 0.030261 H\n0.245242 0.440878 0.469739 H\n0.254758 0.059122 0.969739 H\n0.245242 0.059122 0.469739 H\n0.254758 0.440878 0.969739 H\n0.754758 0.559122 0.530261 H\n0.745242 0.940878 0.030261 H\n0.341152 0.874231 0.689063 H\n0.158848 0.625769 0.189063 H\n0.658848 0.374231 0.310937 H\n0.841152 0.125769 0.810937 H\n0.658848 0.125769 0.310937 H\n0.841152 0.374231 0.810937 H\n0.341152 0.625769 0.689063 H\n0.158848 0.874231 0.189063 H\n0.517205 0.827494 0.700592 H\n0.982795 0.672506 0.200592 H\n0.482795 0.327494 0.299408 H\n0.017205 0.172506 0.799408 H\n0.482795 0.172506 0.299408 H\n0.017205 0.327494 0.799408 H\n0.517205 0.672506 0.700592 H\n0.982795 0.827494 0.200592 H\n0.333529 0.007179 0.654654 H\n0.166471 0.492821 0.154654 H\n0.666471 0.507179 0.345346 H\n0.833529 0.992821 0.845346 H\n0.666471 0.992821 0.345346 H\n0.833529 0.507179 0.845346 H\n0.333529 0.492821 0.654654 H\n0.166471 0.007179 0.154654 H\n0.499523 0.058056 0.640451 H\n0.000477 0.441944 0.140451 H\n0.500477 0.558056 0.359549 H\n0.999523 0.941944 0.859549 H\n0.500477 0.941944 0.359549 H\n0.999523 0.558056 0.859549 H\n0.499523 0.441944 0.640451 H\n0.000477 0.058056 0.140451 H\n0.612441 0.250000 0.637015 H\n0.887559 0.250000 0.137015 H\n0.387559 0.750000 0.362985 H\n0.112441 0.750000 0.862985 H\n0.485562 0.250000 0.702341 H\n0.014438 0.250000 0.202341 H\n0.514438 0.750000 0.297659 H\n0.985562 0.750000 0.797659 H\n0.523376 0.202962 0.808420 H\n0.976624 0.297038 0.308420 H\n0.476624 0.702962 0.191580 H\n0.023376 0.797038 0.691580 H\n0.476624 0.797038 0.191580 H\n0.023376 0.702962 0.691580 H\n0.523376 0.297038 0.808420 H\n0.976624 0.202962 0.308420 H\n0.171117 0.250000 0.740657 H\n0.328883 0.250000 0.240657 H\n0.828883 0.750000 0.259343 H\n0.671117 0.750000 0.759343 H\n0.244438 0.250000 0.820022 H\n0.255562 0.250000 0.320022 H\n0.755562 0.750000 0.179978 H\n0.744438 0.750000 0.679978 H\n0.821358 0.053342 0.552785 C\n0.678642 0.446658 0.052785 C\n0.178642 0.553342 0.447215 C\n0.321358 0.946658 0.947215 C\n0.178642 0.946658 0.447215 C\n0.321358 0.553342 0.947215 C\n0.821358 0.446658 0.552785 C\n0.678642 0.053342 0.052785 C\n0.519970 0.943195 0.671588 C\n0.980030 0.556805 0.171588 C\n0.480030 0.443195 0.328412 C\n0.019970 0.056805 0.828412 C\n0.480030 0.056805 0.328412 C\n0.019970 0.443195 0.828412 C\n0.519970 0.556805 0.671588 C\n0.980030 0.943195 0.171588 C\n0.774000 0.054372 0.650396 S\n0.726000 0.445628 0.150396 S\n0.226000 0.554372 0.349604 S\n0.274000 0.945628 0.849604 S\n0.226000 0.945628 0.349604 S\n0.274000 0.554372 0.849604 S\n0.774000 0.445628 0.650396 S\n0.726000 0.054372 0.150396 S\n0.716918 0.940177 0.671780 S\n0.783082 0.559823 0.171780 S\n0.283082 0.440177 0.328220 S\n0.216918 0.059823 0.828220 S\n0.283082 0.059823 0.328220 S\n0.216918 0.440177 0.828220 S\n0.716918 0.559823 0.671780 S\n0.783082 0.940177 0.171780 S\n0.880978 0.119109 0.528099 N\n0.619022 0.380891 0.028099 N\n0.119022 0.619109 0.471901 N\n0.380978 0.880891 0.971901 N\n0.119022 0.880891 0.471901 N\n0.380978 0.619109 0.971901 N\n0.880978 0.380891 0.528099 N\n0.619022 0.119109 0.028099 N\n0.801305 0.991124 0.509710 N\n0.698695 0.508876 0.009710 N\n0.198695 0.491124 0.490290 N\n0.301305 0.008876 0.990290 N\n0.198695 0.008876 0.490290 N\n0.301305 0.491124 0.990290 N\n0.801305 0.508876 0.509710 N\n0.698695 0.991124 0.009710 N\n0.454708 0.877382 0.691720 N\n0.045292 0.622618 0.191720 N\n0.545292 0.377382 0.308280 N\n0.954708 0.122618 0.808280 N\n0.545292 0.122618 0.308280 N\n0.954708 0.377382 0.808280 N\n0.454708 0.622618 0.691720 N\n0.045292 0.877382 0.191720 N\n0.446336 0.007282 0.653805 N\n0.053664 0.492718 0.153805 N\n0.553664 0.507282 0.346195 N\n0.946336 0.992718 0.846195 N\n0.553664 0.992718 0.346195 N\n0.946336 0.507282 0.846195 N\n0.446336 0.492718 0.653805 N\n0.053664 0.007282 0.153805 N\n0.213714 0.153120 0.632261 Cl\n0.286286 0.346880 0.132261 Cl\n0.786286 0.653120 0.367739 Cl\n0.713714 0.846880 0.867739 Cl\n0.786286 0.846880 0.367739 Cl\n0.713714 0.653120 0.867739 Cl\n0.213714 0.346880 0.632261 Cl\n0.286286 0.153120 0.132261 Cl\n0.481646 0.151030 0.502337 Cl\n0.018354 0.348970 0.002337 Cl\n0.518354 0.651030 0.497663 Cl\n0.981646 0.848970 0.997663 Cl\n0.518354 0.848970 0.497663 Cl\n0.981646 0.651030 0.997663 Cl\n0.481646 0.348970 0.502337 Cl\n0.018354 0.151030 0.002337 Cl\n0.159868 0.250000 0.465508 Cl\n0.340132 0.250000 0.965508 Cl\n0.840132 0.750000 0.534492 Cl\n0.659868 0.750000 0.034492 Cl\n0.611201 0.083754 0.845684 Cl\n0.888799 0.416246 0.345684 Cl\n0.388799 0.583754 0.154316 Cl\n0.111201 0.916246 0.654316 Cl\n0.388799 0.916246 0.154316 Cl\n0.111201 0.583754 0.654316 Cl\n0.611201 0.416246 0.845684 Cl\n0.888799 0.083754 0.345684 Cl\n0.832724 0.250000 0.654145 Cl\n0.667276 0.250000 0.154145 Cl\n0.167276 0.750000 0.345855 Cl\n0.332724 0.750000 0.845855 Cl\n0.502461 0.250000 0.645298 O\n0.997539 0.250000 0.145298 O\n0.497539 0.750000 0.354702 O\n0.002461 0.750000 0.854702 O\n0.472237 0.250000 0.788283 O\n0.027763 0.250000 0.288283 O\n0.527763 0.750000 0.211717 O\n0.972237 0.750000 0.711717 O\n0.148020 0.250000 0.794531 O\n0.351980 0.250000 0.294531 O\n0.851980 0.750000 0.205469 O\n0.648020 0.750000 0.705469 O\n",
"nsites": 200,
"nelements": 7,
"elements": [
"Re",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Re-S",
"density": 2.0034859395193028,
"density_atomic": 0.07282624863806597,
"volume": 2746.2625597257643,
"volume_molar": 8.269189849293229,
"formula_full": "Re4 H88 C16 S16 N32 Cl32 O12",
"formula_reduced": "ReH22C4S4N8Cl8O3",
"formula_anonymous": "AB3C4D4E8F8G22",
"energy": -1090.07564303,
"energy_per_atom": -5.45037821515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1042.58364303,
"band_gap": 1.2063,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9985131,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.479000Z",
"spacegroup": 62
},
{
"id": "mp-24765",
"created_at": "2022-09-04T14:47:28.312925Z",
"structure_string": "K2 Ho2 H16 Ru2 C12 N12 O8\n1.0\n3.728543 -6.460005 0.000000\n3.728543 6.460005 0.000000\n0.000000 0.000000 14.190377\nK Ho H Ru C N O\n2 2 16 2 12 12 8\ndirect\n0.538510 0.461490 0.250000 K\n0.461490 0.538510 0.750000 K\n0.830892 0.169108 0.250000 Ho\n0.169108 0.830892 0.750000 Ho\n0.790288 0.209712 0.547049 H\n0.209712 0.790288 0.452951 H\n0.790288 0.209712 0.952951 H\n0.899729 0.100271 0.593943 H\n0.100271 0.899729 0.093943 H\n0.100271 0.899729 0.406057 H\n0.899729 0.100271 0.906057 H\n0.209712 0.790288 0.047049 H\n0.032562 0.621691 0.193634 H\n0.967438 0.378309 0.693634 H\n0.621691 0.032562 0.693634 H\n0.378309 0.967438 0.193634 H\n0.032562 0.621691 0.306366 H\n0.967438 0.378309 0.806366 H\n0.378309 0.967438 0.306366 H\n0.621691 0.032562 0.806366 H\n0.500000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.257092 0.355378 0.089431 C\n0.355378 0.257092 0.589431 C\n0.742908 0.644622 0.589431 C\n0.644622 0.742908 0.089431 C\n0.358404 0.641596 0.561749 C\n0.641596 0.358404 0.061749 C\n0.641596 0.358404 0.438251 C\n0.358404 0.641596 0.938251 C\n0.257092 0.355378 0.410569 C\n0.742908 0.644622 0.910569 C\n0.644622 0.742908 0.410569 C\n0.355378 0.257092 0.910569 C\n0.275098 0.121907 0.855049 N\n0.878093 0.724902 0.644951 N\n0.121907 0.275098 0.144951 N\n0.275098 0.121907 0.644951 N\n0.724902 0.878093 0.144951 N\n0.279200 0.720800 0.896708 N\n0.720800 0.279200 0.396708 N\n0.720800 0.279200 0.103292 N\n0.279200 0.720800 0.603292 N\n0.878093 0.724902 0.855049 N\n0.724902 0.878093 0.355049 N\n0.121907 0.275098 0.355049 N\n0.825764 0.174236 0.891664 O\n0.536030 0.963174 0.750000 O\n0.174236 0.825764 0.108336 O\n0.825764 0.174236 0.608336 O\n0.963174 0.536030 0.250000 O\n0.463970 0.036826 0.250000 O\n0.036826 0.463970 0.750000 O\n0.174236 0.825764 0.391664 O\n",
"nsites": 54,
"nelements": 7,
"elements": [
"K",
"Ho",
"H",
"Ru",
"C",
"N",
"O"
],
"chemical_system": "C-H-Ho-K-N-O-Ru",
"density": 2.590750160089964,
"density_atomic": 0.07899467567293031,
"volume": 683.5903754270945,
"volume_molar": 7.623476783339275,
"formula_full": "K2 Ho2 H16 Ru2 C12 N12 O8",
"formula_reduced": "KHoH8RuC6(N3O2)2",
"formula_anonymous": "ABCD4E6F6G8",
"energy": -378.06892597,
"energy_per_atom": -7.001276406851852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.24092597,
"band_gap": 3.6899,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000602,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.814000Z",
"spacegroup": 63
},
{
"id": "mp-1197034",
"created_at": "2022-09-04T14:47:32.377549Z",
"structure_string": "Na2 Mn2 H12 C6 S6 N6 O6\n1.0\n5.124142 -8.875274 0.000000\n5.124142 8.875274 0.000000\n0.000000 0.000000 6.725374\nNa Mn H C S N O\n2 2 12 6 6 6 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.333333 0.666667 0.975786 Mn\n0.666667 0.333333 0.024214 Mn\n0.101779 0.284922 0.238330 H\n0.183143 0.898221 0.238330 H\n0.715078 0.816857 0.238330 H\n0.898221 0.715078 0.761670 H\n0.816857 0.101779 0.761670 H\n0.284922 0.183143 0.761670 H\n0.926102 0.188704 0.251400 H\n0.262602 0.073898 0.251400 H\n0.811296 0.737398 0.251400 H\n0.073898 0.811296 0.748600 H\n0.737398 0.926102 0.748600 H\n0.188704 0.262602 0.748600 H\n0.579842 0.977057 0.205878 C\n0.397215 0.420158 0.205878 C\n0.022943 0.602785 0.205878 C\n0.420158 0.022943 0.794122 C\n0.602785 0.579842 0.794122 C\n0.977057 0.397215 0.794122 C\n0.679320 0.142743 0.308218 S\n0.463423 0.320680 0.308218 S\n0.857257 0.536577 0.308218 S\n0.320680 0.857257 0.691782 S\n0.536577 0.679320 0.691782 S\n0.142743 0.463423 0.691782 S\n0.508608 0.856203 0.133278 N\n0.347596 0.491392 0.133278 N\n0.143797 0.652404 0.133278 N\n0.491392 0.143797 0.866722 N\n0.652404 0.508608 0.866722 N\n0.856203 0.347596 0.866722 N\n0.018303 0.181186 0.245166 O\n0.162882 0.981697 0.245166 O\n0.818814 0.837118 0.245166 O\n0.981697 0.818814 0.754834 O\n0.837118 0.018303 0.754834 O\n0.181186 0.162882 0.754834 O\n",
"nsites": 40,
"nelements": 7,
"elements": [
"Na",
"Mn",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-Mn-N-Na-O-S",
"density": 1.6625108741626335,
"density_atomic": 0.06538989335810115,
"volume": 611.7153270298827,
"volume_molar": 9.209589511058468,
"formula_full": "Na2 Mn2 H12 C6 S6 N6 O6",
"formula_reduced": "NaMnH6C3S3(NO)3",
"formula_anonymous": "ABC3D3E3F3G6",
"energy": -252.60012702,
"energy_per_atom": -6.3150031755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.95812702,
"band_gap": 2.7791,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0042373,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.272000Z",
"spacegroup": 147
},
{
"id": "mp-1198245",
"created_at": "2022-09-04T14:40:40.820615Z",
"structure_string": "Ga1 Si6 Bi1 H54 C18 N4 Cl4\n1.0\n9.790007 0.000000 0.000000\n0.445033 10.186140 0.000000\n4.698334 3.812292 11.273994\nGa Si Bi H C N Cl\n1 6 1 54 18 4 4\ndirect\n0.991993 0.688859 0.218884 Ga\n0.559310 0.225115 0.870037 Si\n0.354104 0.559117 0.814587 Si\n0.651542 0.611630 0.850945 Si\n0.549809 0.087282 0.273945 Si\n0.279991 0.288899 0.468200 Si\n0.115626 0.076532 0.407418 Si\n0.370390 0.352830 0.121745 Bi\n0.393443 0.030374 0.041656 H\n0.448679 0.995755 0.906179 H\n0.306410 0.107250 0.939947 H\n0.830517 0.228708 0.831281 H\n0.754236 0.067971 0.841688 H\n0.730133 0.106064 0.972374 H\n0.488354 0.325029 0.693993 H\n0.633653 0.214774 0.668140 H\n0.671635 0.386234 0.662552 H\n0.253313 0.313189 0.869691 H\n0.132457 0.438432 0.832626 H\n0.144486 0.395109 0.973846 H\n0.489630 0.713471 0.606249 H\n0.319883 0.637497 0.624424 H\n0.476947 0.539734 0.608606 H\n0.270386 0.710336 0.945988 H\n0.148434 0.701253 0.875216 H\n0.314315 0.809786 0.794079 H\n0.843276 0.440772 0.841317 H\n0.920284 0.614967 0.771329 H\n0.847247 0.534730 0.696108 H\n0.655977 0.788626 0.661493 H\n0.752192 0.848856 0.732829 H\n0.557031 0.845562 0.785530 H\n0.542410 0.673859 0.038350 H\n0.737855 0.696408 0.978370 H\n0.651924 0.529008 0.058607 H\n0.428483 0.863623 0.297751 H\n0.624409 0.868068 0.237345 H\n0.527494 0.953920 0.145579 H\n0.709571 0.251346 0.075581 H\n0.811771 0.133549 0.145882 H\n0.746414 0.279180 0.193633 H\n0.584937 0.118704 0.448740 H\n0.656357 0.964842 0.418973 H\n0.463460 0.968689 0.491923 H\n0.554964 0.341747 0.363306 H\n0.473157 0.444349 0.455783 H\n0.457280 0.485496 0.316045 H\n0.161194 0.101577 0.662838 H\n0.262425 0.231798 0.674969 H\n0.356588 0.102919 0.615671 H\n0.098776 0.457395 0.418971 H\n0.164488 0.488410 0.521248 H\n0.026193 0.352081 0.570931 H\n0.074535 0.182465 0.217673 H\n0.996334 0.009591 0.291833 H\n0.187382 0.038744 0.209623 H\n0.242382 0.857001 0.443122 H\n0.048299 0.824994 0.503484 H\n0.138671 0.888340 0.578767 H\n0.942804 0.129038 0.588743 H\n0.851693 0.057405 0.519949 H\n0.917308 0.235730 0.457751 H\n0.412692 0.077815 0.947019 C\n0.734730 0.152009 0.881280 C\n0.590354 0.295733 0.708768 C\n0.209334 0.411214 0.879399 C\n0.417919 0.616543 0.648273 C\n0.265818 0.709200 0.861817 C\n0.831435 0.542422 0.783472 C\n0.651188 0.789682 0.748365 C\n0.642549 0.627937 0.995410 C\n0.529611 0.929130 0.234835 C\n0.719111 0.199257 0.161666 C\n0.563715 0.030619 0.423291 C\n0.458501 0.398760 0.392894 C\n0.264707 0.168743 0.618493 C\n0.126921 0.406195 0.496696 C\n0.094328 0.078553 0.267507 C\n0.139516 0.895147 0.491000 C\n0.941993 0.131836 0.502442 C\n0.500217 0.358811 0.937906 N\n0.498752 0.502452 0.871453 N\n0.398509 0.193489 0.271780 N\n0.269432 0.194497 0.372240 N\n0.844303 0.695089 0.395582 Cl\n0.951108 0.858998 0.080312 Cl\n0.955449 0.484493 0.200871 Cl\n0.226136 0.708330 0.199385 Cl\n",
"nsites": 88,
"nelements": 7,
"elements": [
"Ga",
"Si",
"Bi",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "Bi-C-Cl-Ga-H-N-Si",
"density": 1.3524485477812396,
"density_atomic": 0.07827304506763309,
"volume": 1124.269535239905,
"volume_molar": 7.6937606743119185,
"formula_full": "Ga1 Si6 Bi1 H54 C18 N4 Cl4",
"formula_reduced": "GaSi6BiH54C18(NCl)4",
"formula_anonymous": "ABC4D4E6F18G54",
"energy": -453.7926943400001,
"energy_per_atom": -5.156735162954546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -451.33669434000007,
"band_gap": 1.3898,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0982083,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.751000Z",
"spacegroup": 1
},
{
"id": "mp-1235507",
"created_at": "2022-09-04T14:40:31.070442Z",
"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.946281 0.076258 0.079396\n0.069040 4.345103 0.184971\n0.227390 0.544342 12.284561\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.510406 0.577640 0.812991 Ba\n0.456666 0.483310 0.220365 Sr\n0.243632 0.170177 0.455943 Li\n0.612849 0.626031 0.523041 Nd\n0.982302 0.074189 0.011995 Tl\n0.033111 0.100841 0.654909 Cu\n0.935676 0.943773 0.327167 Cu\n0.528655 0.114506 0.598434 O\n0.067224 0.607050 0.636691 O\n0.434563 0.919656 0.355472 O\n0.933313 0.412017 0.376297 O\n0.992189 0.033147 0.833821 O\n0.951933 0.829170 0.169002 O\n0.467482 0.356159 0.018665 O\n",
"nsites": 14,
"nelements": 7,
"elements": [
"Ba",
"Sr",
"Li",
"Nd",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Li-Nd-O-Sr-Tl",
"density": 6.477491367905798,
"density_atomic": 0.06663206128416832,
"volume": 210.10906356766694,
"volume_molar": 9.037902541116273,
"formula_full": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7",
"formula_reduced": "BaSrLiNdTlCu2O7",
"formula_anonymous": "ABCDEF2G7",
"energy": -84.03633165,
"energy_per_atom": -6.002595117857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.22733165,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001486,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.079000Z",
"spacegroup": 1
},
{
"id": "mp-706528",
"created_at": "2022-09-04T14:40:42.746893Z",
"structure_string": "Cu2 H18 C2 S2 N8 Cl6 O2\n1.0\n7.505723 0.000000 0.000000\n-0.335624 8.934771 0.000000\n-1.412620 -3.734213 8.803597\nCu H C S N Cl O\n2 18 2 2 8 6 2\ndirect\n0.775371 0.908183 0.885401 Cu\n0.224629 0.091817 0.114599 Cu\n0.750717 0.362816 0.966205 H\n0.249283 0.637184 0.033795 H\n0.717547 0.529920 0.679704 H\n0.282453 0.470080 0.320296 H\n0.938969 0.493495 0.728718 H\n0.061031 0.506505 0.271282 H\n0.799309 0.495087 0.366678 H\n0.200691 0.504913 0.633322 H\n0.434251 0.917799 0.253092 H\n0.565749 0.082201 0.746908 H\n0.857086 0.092948 0.383948 H\n0.142914 0.907052 0.616052 H\n0.626047 0.754786 0.468540 H\n0.373953 0.245214 0.531460 H\n0.773367 0.405077 0.335391 H\n0.226633 0.594923 0.664609 H\n0.699310 0.402804 0.121060 H\n0.300690 0.597196 0.878940 H\n0.742152 0.794355 0.154653 C\n0.257848 0.205645 0.845347 C\n0.652989 0.039136 0.087920 S\n0.347011 0.960864 0.912080 S\n0.893538 0.726083 0.815686 N\n0.106462 0.273917 0.184314 N\n0.846402 0.579745 0.738957 N\n0.153598 0.420255 0.261043 N\n0.665669 0.931588 0.199269 N\n0.334331 0.068412 0.800731 N\n0.817009 0.675140 0.129605 N\n0.182991 0.324860 0.870395 N\n0.024853 0.800232 0.504947 Cl\n0.975147 0.199768 0.495053 Cl\n0.738810 0.068504 0.728929 Cl\n0.261190 0.931496 0.271071 Cl\n0.486522 0.708699 0.511544 Cl\n0.513478 0.291301 0.488456 Cl\n0.671589 0.320805 0.017990 O\n0.328411 0.679195 0.982010 O\n",
"nsites": 40,
"nelements": 7,
"elements": [
"Cu",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Cu-H-N-O-S",
"density": 1.6598939493388,
"density_atomic": 0.06775227443344208,
"volume": 590.3860842235617,
"volume_molar": 8.88847025484876,
"formula_full": "Cu2 H18 C2 S2 N8 Cl6 O2",
"formula_reduced": "CuH9CSN4Cl3O",
"formula_anonymous": "ABCDE3F4G9",
"energy": -194.91918835,
"energy_per_atom": -4.87297970875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.97318835,
"band_gap": 1.4119,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.16e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.152000Z",
"spacegroup": 2
},
{
"id": "mp-1200911",
"created_at": "2022-09-04T14:40:41.669862Z",
"structure_string": "Mn2 P2 H30 C6 N2 Cl6 O6\n1.0\n-6.452063 0.000000 1.087508\n0.014649 0.000000 -8.745529\n0.000000 -11.090606 0.000000\nMn P H C N Cl O\n2 2 30 6 2 6 6\ndirect\n0.006832 0.866439 0.998582 Mn\n0.993168 0.133561 0.498582 Mn\n0.269614 0.246482 0.000728 P\n0.730386 0.753518 0.500728 P\n0.023103 0.471254 0.124322 H\n0.976897 0.528746 0.624322 H\n0.120503 0.457636 0.265285 H\n0.879497 0.542364 0.765285 H\n0.998199 0.299147 0.199972 H\n0.001801 0.700853 0.699972 H\n0.635911 0.880499 0.861741 H\n0.364089 0.119501 0.361741 H\n0.803551 0.001888 0.798569 H\n0.196449 0.998112 0.298569 H\n0.609423 0.855678 0.125419 H\n0.390577 0.144322 0.625419 H\n0.770328 0.987223 0.185014 H\n0.229673 0.012777 0.685014 H\n0.218959 0.298008 0.791745 H\n0.781041 0.701992 0.291745 H\n0.376278 0.458451 0.868585 H\n0.623722 0.541549 0.368585 H\n0.101139 0.422964 0.888658 H\n0.898861 0.577036 0.388658 H\n0.545735 0.117226 0.063739 H\n0.454265 0.882774 0.563739 H\n0.636151 0.296759 0.985198 H\n0.363849 0.703241 0.485198 H\n0.524594 0.126114 0.903581 H\n0.475406 0.873886 0.403581 H\n0.381868 0.323507 0.202700 H\n0.618132 0.676493 0.702700 H\n0.392596 0.489142 0.106346 H\n0.607404 0.510858 0.606346 H\n0.300212 0.377160 0.132057 C\n0.699788 0.622840 0.632057 C\n0.238190 0.368002 0.874337 C\n0.761810 0.631998 0.374337 C\n0.518841 0.190922 0.987609 C\n0.481159 0.809078 0.487609 C\n0.097782 0.403260 0.182217 N\n0.902218 0.596740 0.682217 N\n0.252009 0.811843 0.165457 Cl\n0.747991 0.188157 0.665457 Cl\n0.834467 0.577277 0.982706 Cl\n0.165533 0.422723 0.482706 Cl\n0.258823 0.838976 0.819650 Cl\n0.741177 0.161024 0.319650 Cl\n0.089529 0.116007 0.020718 O\n0.910471 0.883993 0.520718 O\n0.785714 0.905667 0.847170 O\n0.214286 0.094333 0.347170 O\n0.758750 0.896523 0.130407 O\n0.241250 0.103477 0.630407 O\n",
"nsites": 54,
"nelements": 7,
"elements": [
"Mn",
"P",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mn-N-O-P",
"density": 1.6213211871991524,
"density_atomic": 0.0863130434890466,
"volume": 625.6296594019741,
"volume_molar": 6.977092356573233,
"formula_full": "Mn2 P2 H30 C6 N2 Cl6 O6",
"formula_reduced": "MnPH15C3N(ClO)3",
"formula_anonymous": "ABCD3E3F3G15",
"energy": -288.6246912,
"energy_per_atom": -5.344901688888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.7606912,
"band_gap": 4.114,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9943694,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.940000Z",
"spacegroup": 4
},
{
"id": "mp-1209450",
"created_at": "2022-09-04T14:40:42.813714Z",
"structure_string": "U2 H24 W6 C4 S4 N12 O20\n1.0\n4.354244 6.022335 0.000000\n-4.354244 6.022335 0.000000\n0.000000 5.885333 19.719311\nU H W C S N O\n2 24 6 4 4 12 20\ndirect\n0.740771 0.259229 0.250000 U\n0.259229 0.740771 0.750000 U\n0.615617 0.854871 0.108031 H\n0.384383 0.145129 0.891969 H\n0.145129 0.384383 0.391969 H\n0.854871 0.615617 0.608031 H\n0.842750 0.857854 0.596291 H\n0.157250 0.142146 0.403709 H\n0.142146 0.157250 0.903709 H\n0.857854 0.842750 0.096291 H\n0.344576 0.253621 0.057447 H\n0.655424 0.746379 0.942553 H\n0.746379 0.655424 0.442553 H\n0.253621 0.344576 0.557447 H\n0.738648 0.985608 0.429516 H\n0.261352 0.014392 0.570484 H\n0.014392 0.261352 0.070484 H\n0.985608 0.738648 0.929516 H\n0.505817 0.767645 0.021743 H\n0.494183 0.232355 0.978257 H\n0.232355 0.494183 0.478257 H\n0.767645 0.505817 0.521743 H\n0.776175 0.061803 0.497758 H\n0.223825 0.938197 0.502242 H\n0.938197 0.223825 0.002242 H\n0.061803 0.776175 0.997758 H\n0.236188 0.763812 0.250000 W\n0.763812 0.236188 0.750000 W\n0.243957 0.632677 0.115669 W\n0.756043 0.367323 0.884331 W\n0.367323 0.756043 0.384331 W\n0.632677 0.243957 0.615669 W\n0.774976 0.799745 0.014168 C\n0.225024 0.200255 0.985832 C\n0.200255 0.225024 0.485832 C\n0.799745 0.774976 0.514168 C\n0.291722 0.183310 0.211279 S\n0.708278 0.816690 0.788721 S\n0.816690 0.708278 0.288721 S\n0.183310 0.291722 0.711279 S\n0.744107 0.844433 0.076129 N\n0.255893 0.155567 0.923871 N\n0.155567 0.255893 0.423871 N\n0.844433 0.744107 0.576129 N\n0.785043 0.949129 0.475191 N\n0.214957 0.050871 0.524809 N\n0.050871 0.214957 0.024809 N\n0.949129 0.785043 0.975191 N\n0.368656 0.219473 0.010173 N\n0.631344 0.780527 0.989827 N\n0.780527 0.631345 0.489827 N\n0.219473 0.368656 0.510173 N\n0.680971 0.724883 0.355833 O\n0.319029 0.275117 0.644167 O\n0.275117 0.319029 0.144167 O\n0.724883 0.680971 0.855833 O\n0.811367 0.904138 0.248541 O\n0.188633 0.095862 0.751459 O\n0.095862 0.188633 0.251459 O\n0.904138 0.811367 0.748541 O\n0.407421 0.236298 0.249565 O\n0.592579 0.763702 0.750435 O\n0.763702 0.592579 0.250435 O\n0.236298 0.407421 0.749565 O\n0.695618 0.207969 0.343377 O\n0.304382 0.792031 0.656623 O\n0.792031 0.304382 0.156623 O\n0.207969 0.695618 0.843377 O\n0.387958 0.984900 0.194443 O\n0.612042 0.015100 0.805557 O\n0.015100 0.612042 0.305557 O\n0.984900 0.387958 0.694443 O\n",
"nsites": 72,
"nelements": 7,
"elements": [
"U",
"H",
"W",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-U-W",
"density": 3.6410576245339263,
"density_atomic": 0.06961985143824037,
"volume": 1034.1877857046427,
"volume_molar": 8.65003391359177,
"formula_full": "U2 H24 W6 C4 S4 N12 O20",
"formula_reduced": "UH12W3C2S2(N3O5)2",
"formula_anonymous": "AB2C2D3E6F10G12",
"energy": -474.63598246,
"energy_per_atom": -6.592166423055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -429.93598246,
"band_gap": 0.0426999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.3359781,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.402000Z",
"spacegroup": 15
},
{
"id": "mp-734213",
"created_at": "2022-09-04T14:40:17.177420Z",
"structure_string": "K4 Na2 Ca4 Ti2 Si14 H2 O40\n1.0\n10.499550 0.000000 0.000000\n-0.584674 12.336415 0.000000\n-1.140038 -0.152530 7.049145\nK Na Ca Ti Si H O\n4 2 4 2 14 2 40\ndirect\n0.099807 0.222744 0.343107 K\n0.900193 0.777256 0.656893 K\n0.350704 0.728859 0.448526 K\n0.649296 0.271141 0.551474 K\n0.110038 0.611281 0.977854 Na\n0.889962 0.388719 0.022146 Na\n0.406794 0.088629 0.878937 Ca\n0.593206 0.911371 0.121063 Ca\n0.420135 0.590689 0.875469 Ca\n0.579865 0.409311 0.124531 Ca\n0.100307 0.102350 0.987855 Ti\n0.899693 0.897650 0.012145 Ti\n0.691547 0.126102 0.869756 Si\n0.308453 0.873898 0.130244 Si\n0.699860 0.574996 0.871394 Si\n0.300140 0.425004 0.128606 Si\n0.583837 0.802302 0.684343 Si\n0.416163 0.197698 0.315657 Si\n0.817194 0.003020 0.316719 Si\n0.182806 0.996980 0.683281 Si\n0.811585 0.430607 0.310578 Si\n0.188415 0.569393 0.689422 Si\n0.648818 0.732158 0.397227 Si\n0.351182 0.267842 0.602773 Si\n0.988051 0.719819 0.277588 Si\n0.011949 0.280181 0.722412 Si\n0.830955 0.296503 0.730116 H\n0.169045 0.703497 0.269884 H\n0.655232 0.002902 0.724860 O\n0.344768 0.997098 0.275140 O\n0.806239 0.051463 0.920337 O\n0.193761 0.948537 0.079663 O\n0.593394 0.126047 0.966208 O\n0.406606 0.873953 0.033792 O\n0.717785 0.341117 0.834221 O\n0.282215 0.658883 0.165779 O\n0.818030 0.666517 0.918937 O\n0.181970 0.333483 0.081063 O\n0.602964 0.620724 0.969607 O\n0.397036 0.379276 0.030393 O\n0.660819 0.631580 0.727605 O\n0.339181 0.368420 0.272395 O\n0.466219 0.811185 0.742355 O\n0.533781 0.188815 0.257645 O\n0.573723 0.760083 0.524820 O\n0.426277 0.239917 0.475180 O\n0.723104 0.929839 0.407105 O\n0.276896 0.070161 0.592895 O\n0.933359 0.911320 0.357490 O\n0.066641 0.088680 0.642510 O\n0.785175 0.940092 0.165193 O\n0.214825 0.059908 0.834807 O\n0.829065 0.231513 0.368717 O\n0.170935 0.768487 0.631283 O\n0.759297 0.407245 0.167903 O\n0.240703 0.592755 0.832097 O\n0.934162 0.531628 0.326628 O\n0.065838 0.468372 0.673372 O\n0.734402 0.560005 0.417617 O\n0.265598 0.439995 0.582383 O\n0.572281 0.693909 0.268103 O\n0.427719 0.306091 0.731897 O\n0.114893 0.729754 0.335871 O\n0.885107 0.270246 0.664129 O\n0.973628 0.711053 0.122627 O\n0.026372 0.288947 0.877373 O\n0.987415 0.118032 0.098745 O\n0.012585 0.881968 0.901255 O\n",
"nsites": 68,
"nelements": 7,
"elements": [
"K",
"Na",
"Ca",
"Ti",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-K-Na-O-Si-Ti",
"density": 2.7163736991880887,
"density_atomic": 0.07447539441713559,
"volume": 913.0532376791856,
"volume_molar": 8.086081056879104,
"formula_full": "K4 Na2 Ca4 Ti2 Si14 H2 O40",
"formula_reduced": "K2NaCa2TiSi7HO20",
"formula_anonymous": "ABCD2E2F7G20",
"energy": -284.97336217000003,
"energy_per_atom": -4.190784737794118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.49336217,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.2830032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.634000Z",
"spacegroup": 2
}
]
}