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=-density&page=10136",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density&page=10134",
"results": [
{
"id": "mp-1260618",
"created_at": "2022-09-04T14:39:15.185763Z",
"structure_string": "K3 Ca2 Mg10 Si16 H4 O48\n1.0\n16.422059 -0.352408 -2.037365\n-2.978263 7.458256 -4.120835\n0.228106 -0.593496 8.516921\nK Ca Mg Si H O\n3 2 10 16 4 48\ndirect\n0.351286 0.389848 0.107525 K\n0.750000 0.500000 0.000000 K\n0.148714 0.610152 0.892475 K\n0.930442 0.165412 0.970337 Ca\n0.569558 0.834588 0.029663 Ca\n0.120683 0.164831 0.066338 Mg\n0.227869 0.962345 0.694933 Mg\n0.036713 0.259106 0.422540 Mg\n0.463287 0.740894 0.577460 Mg\n0.272131 0.037655 0.305067 Mg\n0.379317 0.835169 0.933662 Mg\n0.685770 0.870704 0.622189 Mg\n0.394153 0.836215 0.297040 Mg\n0.105847 0.163785 0.702960 Mg\n0.814230 0.129296 0.377811 Mg\n0.052459 0.827167 0.149707 Si\n0.852874 0.830601 0.468789 Si\n0.251119 0.618206 0.324238 Si\n0.620818 0.108130 0.876174 Si\n0.879182 0.891870 0.123826 Si\n0.248881 0.381794 0.675762 Si\n0.647126 0.169399 0.531211 Si\n0.447541 0.172833 0.850293 Si\n0.564199 0.577076 0.236407 Si\n0.068216 0.570525 0.319619 Si\n0.697104 0.452771 0.351130 Si\n0.998805 0.818690 0.663918 Si\n0.501195 0.181310 0.336082 Si\n0.802896 0.547229 0.648870 Si\n0.431784 0.429475 0.680381 Si\n0.935801 0.422924 0.763593 Si\n0.000640 0.951559 0.891102 H\n0.499360 0.048441 0.108898 H\n0.660770 0.807644 0.243083 H\n0.839230 0.192356 0.756917 H\n0.485257 0.367744 0.508423 O\n0.512543 0.046847 0.794626 O\n0.060358 0.462989 0.061958 O\n0.446642 0.256325 0.721301 O\n0.113090 0.975071 0.768061 O\n0.981227 0.294700 0.623852 O\n0.669815 0.291734 0.095357 O\n0.258538 0.698478 0.189468 O\n0.688912 0.039316 0.368181 O\n0.291943 0.000911 0.519468 O\n0.223155 0.395629 0.230638 O\n0.789329 0.607104 0.333007 O\n0.710671 0.392896 0.666993 O\n0.276845 0.604371 0.769362 O\n0.208057 0.999089 0.480532 O\n0.811088 0.960684 0.631819 O\n0.241462 0.301522 0.810532 O\n0.830185 0.708266 0.904643 O\n0.518773 0.705300 0.376148 O\n0.053358 0.743675 0.278699 O\n0.439642 0.537011 0.938042 O\n0.038919 0.345778 0.261565 O\n0.987457 0.953153 0.205374 O\n0.386910 0.024929 0.231939 O\n0.064594 0.272942 0.940097 O\n0.014743 0.632256 0.491577 O\n0.622110 0.671283 0.135646 O\n0.995208 0.646396 0.921665 O\n0.863078 0.074623 0.159002 O\n0.536924 0.079771 0.438602 O\n0.322440 0.319861 0.551166 O\n0.840772 0.882107 0.297379 O\n0.142724 0.957836 0.143102 O\n0.855557 0.395464 0.604797 O\n0.609722 0.296170 0.355430 O\n0.357372 0.731970 0.455589 O\n0.142628 0.268030 0.544411 O\n0.890278 0.703830 0.644570 O\n0.644443 0.604536 0.395203 O\n0.357276 0.042164 0.856898 O\n0.659228 0.117893 0.702621 O\n0.177560 0.680139 0.448834 O\n0.963076 0.920229 0.561398 O\n0.504792 0.353604 0.078335 O\n0.877890 0.328717 0.864354 O\n0.435406 0.727058 0.059903 O\n0.636922 0.925377 0.840998 O\n0.461081 0.654222 0.738435 O\n",
"nsites": 83,
"nelements": 6,
"elements": [
"K",
"Ca",
"Mg",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-K-Mg-O-Si",
"density": 2.7755752223025727,
"density_atomic": 0.08348038872319603,
"volume": 994.2454901020058,
"volume_molar": 7.213838905288512,
"formula_full": "K3 Ca2 Mg10 Si16 H4 O48",
"formula_reduced": "K3Ca2Mg10Si16(HO12)4",
"formula_anonymous": "A2B3C4D10E16F48",
"energy": -580.70399987,
"energy_per_atom": -6.996433733373493,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -547.72799987,
"band_gap": 0.9773999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9995649,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.161000Z",
"spacegroup": 2
},
{
"id": "mp-10167",
"created_at": "2022-09-04T14:45:21.105235Z",
"structure_string": "Na3 Sb1 S4\n1.0\n-3.626916 3.626916 3.626916\n3.626916 -3.626916 3.626916\n3.626916 3.626916 -3.626916\nNa Sb S\n3 1 4\ndirect\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sb\n0.000000 0.623076 0.000000 S\n0.376924 0.376924 0.376924 S\n0.000000 0.000000 0.623076 S\n0.623076 0.000000 0.000000 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Na",
"Sb",
"S"
],
"chemical_system": "Na-S-Sb",
"density": 2.775573550587957,
"density_atomic": 0.04191963606638226,
"volume": 190.841351469071,
"volume_molar": 14.36591851719223,
"formula_full": "Na3 Sb1 S4",
"formula_reduced": "Na3SbS4",
"formula_anonymous": "AB3C4",
"energy": -32.70751584,
"energy_per_atom": -4.08843948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.69551584,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004131,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.981000Z",
"spacegroup": 217
},
{
"id": "mp-1028078",
"created_at": "2022-09-04T14:46:13.714513Z",
"structure_string": "Mg14 Mn1 Bi1\n1.0\n6.346192 -0.001050 0.000000\n-3.174006 5.497539 0.000000\n0.000000 0.000000 10.361815\nMg Mn Bi\n14 1 1\ndirect\n0.166943 0.333471 0.625000 Mg\n0.166399 0.833199 0.625000 Mg\n0.667639 0.333048 0.125000 Mg\n0.666510 0.333403 0.625000 Mg\n0.667639 0.834590 0.125000 Mg\n0.666510 0.833106 0.625000 Mg\n0.333643 0.172333 0.375004 Mg\n0.333643 0.172333 0.874996 Mg\n0.333643 0.661310 0.375004 Mg\n0.333643 0.661310 0.874996 Mg\n0.837130 0.168565 0.372439 Mg\n0.837130 0.168565 0.877561 Mg\n0.829568 0.664784 0.379122 Mg\n0.829568 0.664784 0.870878 Mg\n0.166824 0.333412 0.125000 Mn\n0.163570 0.831785 0.125000 Bi\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Bi"
],
"chemical_system": "Bi-Mg-Mn",
"density": 2.7755281739076767,
"density_atomic": 0.044263332715392144,
"volume": 361.4730075314947,
"volume_molar": 13.605258326845007,
"formula_full": "Mg14 Mn1 Bi1",
"formula_reduced": "Mg14MnBi",
"formula_anonymous": "ABC14",
"energy": -34.89023871,
"energy_per_atom": -2.180639919375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.89023871,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2781939,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.489000Z",
"spacegroup": 38
},
{
"id": "mp-759341",
"created_at": "2022-09-04T14:41:09.725759Z",
"structure_string": "Li8 Cu2 P12 O36\n1.0\n3.964612 6.026990 0.000000\n-3.964612 6.026990 0.000000\n0.000000 1.394812 14.150798\nLi Cu P O\n8 2 12 36\ndirect\n0.962020 0.701510 0.928190 Li\n0.701510 0.962020 0.428190 Li\n0.774956 0.561131 0.546822 Li\n0.561131 0.774956 0.046822 Li\n0.438869 0.225044 0.953178 Li\n0.225044 0.438869 0.453178 Li\n0.298490 0.037980 0.571810 Li\n0.037980 0.298490 0.071810 Li\n0.364297 0.635703 0.750000 Cu\n0.635703 0.364297 0.250000 Cu\n0.961209 0.856295 0.612937 P\n0.856295 0.961209 0.112937 P\n0.628199 0.902844 0.754329 P\n0.902844 0.628199 0.254329 P\n0.770599 0.397026 0.890214 P\n0.397026 0.770599 0.390214 P\n0.602974 0.229401 0.609786 P\n0.229401 0.602974 0.109786 P\n0.097156 0.371801 0.745671 P\n0.371801 0.097156 0.245671 P\n0.143705 0.038791 0.887063 P\n0.038791 0.143705 0.387063 P\n0.861002 0.814565 0.713787 O\n0.905703 0.758090 0.536729 O\n0.814565 0.861002 0.213787 O\n0.758090 0.905703 0.036729 O\n0.628161 0.899319 0.858589 O\n0.899319 0.628161 0.358589 O\n0.816895 0.503011 0.966628 O\n0.516255 0.799244 0.706567 O\n0.866366 0.449441 0.789378 O\n0.503011 0.816895 0.466628 O\n0.799244 0.516255 0.206567 O\n0.449441 0.866366 0.289378 O\n0.900552 0.155177 0.903037 O\n0.183296 0.822826 0.871297 O\n0.557887 0.424348 0.875555 O\n0.155177 0.900552 0.403037 O\n0.575652 0.442113 0.624445 O\n0.822826 0.183296 0.371297 O\n0.177174 0.816704 0.628703 O\n0.424348 0.557887 0.375555 O\n0.844823 0.099448 0.596963 O\n0.442113 0.575652 0.124445 O\n0.816704 0.177174 0.128703 O\n0.099448 0.844823 0.096963 O\n0.550559 0.133634 0.710622 O\n0.200756 0.483745 0.793433 O\n0.496989 0.183105 0.533372 O\n0.133634 0.550559 0.210622 O\n0.483745 0.200756 0.293433 O\n0.183105 0.496989 0.033372 O\n0.100681 0.371839 0.641411 O\n0.371839 0.100681 0.141411 O\n0.241910 0.094297 0.963271 O\n0.185435 0.138998 0.786213 O\n0.094297 0.241910 0.463271 O\n0.138998 0.185435 0.286213 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 2.7753925163179436,
"density_atomic": 0.08576614784289958,
"volume": 676.257491548301,
"volume_molar": 7.021582420876516,
"formula_full": "Li8 Cu2 P12 O36",
"formula_reduced": "Li4Cu(PO3)6",
"formula_anonymous": "AB4C6D18",
"energy": -410.97223043,
"energy_per_atom": -7.085728110862069,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.24023043,
"band_gap": 0.3361,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9250083,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.226000Z",
"spacegroup": 15
},
{
"id": "mp-1177475",
"created_at": "2022-09-04T14:48:07.579344Z",
"structure_string": "Li40 Mn10 P20 O90\n1.0\n12.639972 0.000000 -0.276407\n0.000000 7.113216 0.000000\n-2.339501 0.000000 19.259318\nLi Mn P O\n40 10 20 90\ndirect\n0.093865 0.515147 0.949167 Li\n0.086277 0.274613 0.828450 Li\n0.104193 0.014592 0.701123 Li\n0.106998 0.788073 0.562505 Li\n0.093865 0.484853 0.449167 Li\n0.086277 0.725387 0.328450 Li\n0.104193 0.985408 0.201123 Li\n0.106998 0.211927 0.062505 Li\n0.294679 0.786280 0.978150 Li\n0.299635 0.955291 0.837894 Li\n0.303961 0.542621 0.846352 Li\n0.293802 0.953341 0.642278 Li\n0.294679 0.213720 0.478150 Li\n0.299635 0.044709 0.337894 Li\n0.303961 0.457379 0.346352 Li\n0.293802 0.046659 0.142278 Li\n0.515678 0.259888 0.867615 Li\n0.500000 0.572506 0.750000 Li\n0.484322 0.259888 0.632385 Li\n0.500000 0.000000 0.500000 Li\n0.515678 0.740112 0.367615 Li\n0.500000 0.427494 0.250000 Li\n0.484322 0.740112 0.132385 Li\n0.500000 0.000000 0.000000 Li\n0.706198 0.953341 0.857722 Li\n0.696039 0.542621 0.653648 Li\n0.700365 0.955291 0.662106 Li\n0.705321 0.786280 0.521850 Li\n0.706198 0.046659 0.357722 Li\n0.696039 0.457379 0.153648 Li\n0.700365 0.044709 0.162106 Li\n0.705321 0.213720 0.021850 Li\n0.893002 0.788073 0.937495 Li\n0.895807 0.014592 0.798877 Li\n0.913723 0.274613 0.671550 Li\n0.906135 0.515147 0.550833 Li\n0.893002 0.211927 0.437495 Li\n0.895807 0.985408 0.298877 Li\n0.913723 0.725387 0.171550 Li\n0.906135 0.484853 0.050833 Li\n0.100559 0.539294 0.698453 Mn\n0.100559 0.460706 0.198453 Mn\n0.297635 0.519904 0.597661 Mn\n0.297635 0.480096 0.097661 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.702365 0.519904 0.902339 Mn\n0.702365 0.480096 0.402339 Mn\n0.899441 0.539294 0.801547 Mn\n0.899441 0.460706 0.301547 Mn\n0.100561 0.800384 0.833489 P\n0.099186 0.244748 0.568866 P\n0.100561 0.199616 0.333489 P\n0.099186 0.755252 0.068866 P\n0.293165 0.256730 0.954010 P\n0.304495 0.280459 0.739739 P\n0.293165 0.743270 0.454010 P\n0.304495 0.719541 0.239739 P\n0.505229 0.793704 0.874004 P\n0.494771 0.793704 0.625996 P\n0.505229 0.206296 0.374004 P\n0.494771 0.206296 0.125996 P\n0.695505 0.280459 0.760261 P\n0.706835 0.256730 0.545990 P\n0.695505 0.719541 0.260261 P\n0.706835 0.743270 0.045990 P\n0.900814 0.244748 0.931134 P\n0.899439 0.800384 0.666511 P\n0.900814 0.755252 0.431134 P\n0.899439 0.199616 0.166511 P\n0.016354 0.666498 0.861159 O\n-0.000000 0.424780 0.750000 O\n0.001631 0.275843 0.513581 O\n0.061855 0.004024 0.829071 O\n0.016354 0.333502 0.361159 O\n-0.000000 0.575220 0.250000 O\n0.072354 0.320344 0.640618 O\n0.116685 0.756280 0.755962 O\n0.001631 0.724157 0.013581 O\n0.061855 0.995976 0.329071 O\n0.141418 0.045659 0.584802 O\n0.206271 0.760792 0.880757 O\n0.072354 0.679656 0.140618 O\n0.193419 0.328934 0.907533 O\n0.116685 0.243720 0.255962 O\n0.212871 0.413740 0.759342 O\n0.194072 0.646311 0.641764 O\n0.188609 0.369189 0.540329 O\n0.141418 0.954341 0.084802 O\n0.206271 0.239208 0.380757 O\n0.193419 0.671066 0.407533 O\n0.266874 0.074833 0.741477 O\n0.212871 0.586260 0.259342 O\n0.194072 0.353689 0.141764 O\n0.327114 0.053224 0.942941 O\n0.188609 0.630811 0.040329 O\n0.275621 0.725625 0.532528 O\n0.325805 0.316630 0.663274 O\n0.266874 0.925167 0.241477 O\n0.385554 0.391592 0.935988 O\n0.327114 0.946776 0.442941 O\n0.402832 0.332437 0.791511 O\n0.275621 0.274375 0.032528 O\n0.403986 0.763731 0.821866 O\n0.325805 0.683370 0.163274 O\n0.408638 0.663961 0.653553 O\n0.398143 0.393889 0.550720 O\n0.385554 0.608408 0.435988 O\n0.483437 0.735096 0.949378 O\n0.402832 0.667563 0.291511 O\n0.403986 0.236269 0.321866 O\n0.451747 0.994548 0.617155 O\n0.408638 0.336039 0.153553 O\n0.398143 0.606111 0.050720 O\n0.548253 0.994548 0.882845 O\n0.483437 0.264904 0.449378 O\n0.516563 0.735096 0.550622 O\n0.451747 0.005452 0.117155 O\n0.601857 0.393889 0.949280 O\n0.591362 0.663961 0.846447 O\n0.548253 0.005452 0.382845 O\n0.596014 0.763731 0.678134 O\n0.597168 0.332437 0.708489 O\n0.516563 0.264904 0.050622 O\n0.614446 0.391592 0.564012 O\n0.601857 0.606111 0.449280 O\n0.591362 0.336039 0.346447 O\n0.674195 0.316630 0.836726 O\n0.596014 0.236269 0.178134 O\n0.724379 0.725625 0.967472 O\n0.597168 0.667563 0.208489 O\n0.672886 0.053224 0.557059 O\n0.614446 0.608408 0.064012 O\n0.733126 0.074833 0.758523 O\n0.674195 0.683370 0.336726 O\n0.724379 0.274375 0.467472 O\n0.811391 0.369189 0.959671 O\n0.672886 0.946776 0.057059 O\n0.805928 0.646311 0.858236 O\n0.787129 0.413740 0.740658 O\n0.733126 0.925167 0.258523 O\n0.806581 0.328934 0.592467 O\n0.793729 0.760792 0.619243 O\n0.858582 0.045659 0.915198 O\n0.811391 0.630811 0.459671 O\n0.805928 0.353689 0.358236 O\n0.787129 0.586260 0.240658 O\n0.883315 0.756280 0.744038 O\n0.806581 0.671066 0.092467 O\n0.927646 0.320344 0.859382 O\n0.793729 0.239208 0.119243 O\n0.858582 0.954341 0.415198 O\n0.938145 0.004024 0.670929 O\n0.998369 0.275843 0.986419 O\n0.883315 0.243720 0.244038 O\n0.927646 0.679656 0.359382 O\n0.983646 0.666498 0.638841 O\n0.938145 0.995976 0.170929 O\n0.998369 0.724157 0.486419 O\n0.983646 0.333502 0.138841 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.775326269057764,
"density_atomic": 0.09264503356292521,
"volume": 1727.0218796059564,
"volume_molar": 6.500230534116776,
"formula_full": "Li40 Mn10 P20 O90",
"formula_reduced": "Li4MnP2O9",
"formula_anonymous": "AB2C4D9",
"energy": -1125.9592463,
"energy_per_atom": -7.037245289374999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1047.4492463,
"band_gap": 1.3024999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 30.0000027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.044000Z",
"spacegroup": 13
},
{
"id": "mp-541761",
"created_at": "2022-09-04T14:46:38.059241Z",
"structure_string": "Zn3 As2 H16 O16\n1.0\n6.633071 5.702795 0.000000\n-6.633071 5.702795 0.000000\n0.000000 0.855572 4.889053\nZn As H O\n3 2 16 16\ndirect\n0.000000 0.000000 0.000000 Zn\n0.378239 0.621761 0.000000 Zn\n0.621761 0.378239 0.000000 Zn\n0.313797 0.313797 0.632608 As\n0.686203 0.686203 0.367392 As\n0.795533 0.005965 0.624098 H\n0.994035 0.204467 0.375902 H\n0.204467 0.994035 0.375902 H\n0.005965 0.795533 0.624098 H\n0.517169 0.814954 0.673831 H\n0.185046 0.482831 0.326169 H\n0.482831 0.185046 0.326169 H\n0.814954 0.517169 0.673831 H\n0.498996 0.886894 0.069977 H\n0.113106 0.501004 0.930023 H\n0.501004 0.113106 0.930023 H\n0.886894 0.498996 0.069977 H\n0.275786 0.915732 0.110433 H\n0.084268 0.724214 0.889567 H\n0.724214 0.084268 0.889567 H\n0.915732 0.275786 0.110433 H\n0.164714 0.164714 0.666466 O\n0.835286 0.835286 0.333534 O\n0.390635 0.390635 0.903987 O\n0.609365 0.609365 0.096013 O\n0.484436 0.265215 0.463333 O\n0.734785 0.515564 0.536667 O\n0.515564 0.734785 0.536667 O\n0.265215 0.484436 0.463333 O\n0.047637 0.818300 0.792893 O\n0.181700 0.952363 0.207107 O\n0.952363 0.181700 0.207107 O\n0.818300 0.047637 0.792893 O\n0.577366 0.145884 0.049483 O\n0.854116 0.422634 0.950517 O\n0.422634 0.854116 0.950517 O\n0.145884 0.577366 0.049483 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Zn",
"As",
"H",
"O"
],
"chemical_system": "As-H-O-Zn",
"density": 2.775314904056352,
"density_atomic": 0.10003329562188815,
"volume": 369.8768472035033,
"volume_molar": 6.02013631817435,
"formula_full": "Zn3 As2 H16 O16",
"formula_reduced": "Zn3As2(HO)16",
"formula_anonymous": "A2B3C16D16",
"energy": -196.25527776,
"energy_per_atom": -5.304196696216216,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.26327776,
"band_gap": 2.4539,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.92e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.916000Z",
"spacegroup": 12
},
{
"id": "mp-542284",
"created_at": "2022-09-04T14:41:17.354188Z",
"structure_string": "Rb4 Co2 H24 Se4 O28\n1.0\n12.731807 0.000000 0.000000\n0.000000 6.456322 0.000000\n0.000000 2.329469 9.082199\nRb Co H Se O\n4 2 24 4 28\ndirect\n0.346051 0.656428 0.131431 Rb\n0.846051 0.343572 0.368569 Rb\n0.653949 0.343572 0.868569 Rb\n0.153949 0.656428 0.631431 Rb\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.087677 0.689290 0.199435 H\n0.587677 0.310710 0.300565 H\n0.912323 0.310710 0.800565 H\n0.412323 0.689290 0.699435 H\n0.124177 0.910300 0.235500 H\n0.624177 0.089700 0.264500 H\n0.875823 0.089700 0.764500 H\n0.375823 0.910300 0.735500 H\n0.096329 0.072892 0.728841 H\n0.596329 0.927108 0.771159 H\n0.903671 0.927108 0.271159 H\n0.403671 0.072892 0.228841 H\n0.184372 0.998993 0.850253 H\n0.684372 0.001007 0.649747 H\n0.815628 0.001007 0.149747 H\n0.315628 0.998993 0.350253 H\n0.944914 0.677919 0.899396 H\n0.444914 0.322081 0.600604 H\n0.055086 0.322081 0.100604 H\n0.555086 0.677919 0.399396 H\n0.865252 0.688171 0.027510 H\n0.365252 0.311829 0.472490 H\n0.134748 0.311829 0.972490 H\n0.634748 0.688171 0.527510 H\n0.140634 0.267762 0.400854 Se\n0.640634 0.732238 0.099146 Se\n0.859366 0.732238 0.599146 Se\n0.359366 0.267762 0.900854 Se\n0.246659 0.416778 0.412955 O\n0.746659 0.583222 0.087045 O\n0.753341 0.583222 0.587045 O\n0.253341 0.416778 0.912955 O\n0.069426 0.230030 0.554763 O\n0.569426 0.769970 0.945237 O\n0.930574 0.769970 0.445237 O\n0.430574 0.230030 0.054763 O\n0.066172 0.403871 0.260134 O\n0.566172 0.596129 0.239866 O\n0.933828 0.596129 0.739866 O\n0.433828 0.403871 0.760134 O\n0.179032 0.032362 0.370408 O\n0.679032 0.967638 0.129592 O\n0.820968 0.967638 0.629592 O\n0.320968 0.032362 0.870408 O\n0.108827 0.839874 0.154742 O\n0.608827 0.160126 0.345258 O\n0.891173 0.160126 0.845258 O\n0.391173 0.839874 0.654742 O\n0.110219 0.972018 0.826312 O\n0.610219 0.027982 0.673688 O\n0.889781 0.027982 0.173688 O\n0.389781 0.972018 0.326312 O\n0.939794 0.717387 0.995528 O\n0.439794 0.282613 0.504472 O\n0.060206 0.282613 0.004472 O\n0.560206 0.717387 0.495528 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Rb",
"Co",
"H",
"Se",
"O"
],
"chemical_system": "Co-H-O-Rb-Se",
"density": 2.775306186246487,
"density_atomic": 0.0830472866016097,
"volume": 746.5626215751431,
"volume_molar": 7.251459989161491,
"formula_full": "Rb4 Co2 H24 Se4 O28",
"formula_reduced": "Rb2CoH12(SeO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -338.86218813,
"energy_per_atom": -5.465519163387096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.35018813,
"band_gap": 0.4690000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0012307,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.401000Z",
"spacegroup": 14
},
{
"id": "mp-23536",
"created_at": "2022-09-04T14:48:20.789642Z",
"structure_string": "Sb1 I3 Cl8\n1.0\n7.577203 0.000000 0.000000\n-1.508949 7.687966 0.000000\n-0.510724 -0.750938 8.074302\nSb I Cl\n1 3 8\ndirect\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 I\n0.678538 0.762203 0.836696 I\n0.321462 0.237797 0.163304 I\n0.730854 0.307002 0.559171 Cl\n0.269146 0.692998 0.440829 Cl\n0.509629 0.763743 0.074831 Cl\n0.490371 0.236257 0.925169 Cl\n0.849956 0.757072 0.538827 Cl\n0.150044 0.242928 0.461173 Cl\n0.896184 0.467505 0.214453 Cl\n0.103816 0.532495 0.785547 Cl\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sb",
"I",
"Cl"
],
"chemical_system": "Cl-I-Sb",
"density": 2.7752371291503106,
"density_atomic": 0.025512668166501773,
"volume": 470.35456745194705,
"volume_molar": 23.604511769204496,
"formula_full": "Sb1 I3 Cl8",
"formula_reduced": "SbI3Cl8",
"formula_anonymous": "AB3C8",
"energy": -33.41466338,
"energy_per_atom": -2.7845552816666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.50266338,
"band_gap": 1.2101,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012472,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:50.026000Z",
"spacegroup": 2
},
{
"id": "mp-27366",
"created_at": "2022-09-04T14:45:32.392333Z",
"structure_string": "K6 Ni6 Cl18\n1.0\n5.949908 -10.305542 0.000000\n5.949908 10.305542 0.000000\n0.000000 0.000000 5.976407\nK Ni Cl\n6 6 18\ndirect\n0.334703 0.334703 0.330023 K\n0.000000 0.334703 0.830023 K\n0.334703 0.000000 0.830023 K\n0.665297 0.000000 0.330023 K\n0.000000 0.665297 0.330023 K\n0.665297 0.665297 0.830023 K\n0.000000 0.000000 0.009221 Ni\n0.000000 0.000000 0.509221 Ni\n0.333333 0.666667 0.130842 Ni\n0.666667 0.333333 0.630842 Ni\n0.333333 0.666667 0.630842 Ni\n0.666667 0.333333 0.130842 Ni\n0.492163 0.667517 0.382992 Cl\n0.332483 0.824646 0.382992 Cl\n0.175354 0.507837 0.382992 Cl\n0.824646 0.492163 0.882992 Cl\n0.507837 0.332483 0.882992 Cl\n0.667517 0.175354 0.882992 Cl\n0.492163 0.824646 0.882992 Cl\n0.667517 0.492163 0.382992 Cl\n0.824646 0.332483 0.382992 Cl\n0.175354 0.667517 0.882992 Cl\n0.332483 0.507837 0.882992 Cl\n0.507837 0.175354 0.382992 Cl\n0.158465 0.000000 0.255890 Cl\n0.158465 0.158465 0.755890 Cl\n0.000000 0.841535 0.755890 Cl\n0.000000 0.158465 0.255890 Cl\n0.841535 0.841535 0.255890 Cl\n0.841535 0.000000 0.755890 Cl\n",
"nsites": 30,
"nelements": 3,
"elements": [
"K",
"Ni",
"Cl"
],
"chemical_system": "Cl-K-Ni",
"density": 2.77523632723418,
"density_atomic": 0.04093266349477436,
"volume": 732.9110162555127,
"volume_molar": 14.71231101481782,
"formula_full": "K6 Ni6 Cl18",
"formula_reduced": "KNiCl3",
"formula_anonymous": "ABC3",
"energy": -120.53253205,
"energy_per_atom": -4.017751068333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.48053205,
"band_gap": 0.5574000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0029633,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.601000Z",
"spacegroup": 185
},
{
"id": "mp-768514",
"created_at": "2022-09-04T14:42:54.154462Z",
"structure_string": "Li9 Ti1 Mn3 P6 O24\n1.0\n8.538758 -0.070080 0.057542\n-4.239964 2.572137 7.881631\n4.331683 -7.532169 -0.005840\nLi Ti Mn P O\n9 1 3 6 24\ndirect\n0.937070 0.859600 0.256469 Li\n0.259682 0.825225 0.642149 Li\n0.720519 0.913623 0.949562 Li\n0.422222 0.401636 0.243962 Li\n0.143298 0.352251 0.771369 Li\n0.669549 0.336769 0.349505 Li\n0.536898 0.602009 0.817018 Li\n0.339421 0.098798 0.044421 Li\n0.795656 0.334673 0.525261 Li\n0.660561 0.950806 0.635254 Ti\n0.139392 0.423814 0.145663 Mn\n0.325111 0.006312 0.363003 Mn\n0.869008 0.566901 0.851881 Mn\n0.066628 0.236495 0.440497 P\n0.550258 0.746224 0.246407 P\n0.270315 0.747016 0.935913 P\n0.770838 0.245728 0.009149 P\n0.453988 0.239227 0.736730 P\n0.925232 0.718400 0.536973 P\n0.224871 0.892887 0.126617 O\n0.241820 0.581450 0.960714 O\n0.901035 0.528746 0.410824 O\n0.135821 0.819640 0.504232 O\n0.176883 0.245236 0.234578 O\n0.534822 0.870342 0.185799 O\n0.150215 0.725773 0.836858 O\n0.397001 0.575146 0.216814 O\n0.192964 0.207683 0.497800 O\n0.518217 0.820327 0.461577 O\n0.750915 0.721832 0.135391 O\n0.484587 0.795094 0.807890 O\n0.564468 0.252940 0.150276 O\n0.255088 0.262131 0.848398 O\n0.515534 0.195475 0.519754 O\n0.839350 0.800252 0.487935 O\n0.606720 0.407889 0.785853 O\n0.865607 0.241071 0.118083 O\n0.460809 0.096060 0.779532 O\n0.817882 0.724110 0.747266 O\n0.877147 0.090995 0.449192 O\n0.019130 0.405062 0.570188 O\n0.884453 0.395927 0.932872 O\n0.763915 0.078621 0.840971 O\n",
"nsites": 43,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-Ti",
"density": 2.7752261342568185,
"density_atomic": 0.08504958037524325,
"volume": 505.587444526848,
"volume_molar": 7.080741296347373,
"formula_full": "Li9 Ti1 Mn3 P6 O24",
"formula_reduced": "Li9TiMn3(PO4)6",
"formula_anonymous": "AB3C6D9E24",
"energy": -318.28836124000003,
"energy_per_atom": -7.40205491255814,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -296.79636124,
"band_gap": 0.3675999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0013918,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.778000Z",
"spacegroup": 1
},
{
"id": "mp-1353944",
"created_at": "2022-09-04T14:47:01.988761Z",
"structure_string": "Li9 Ti1 Mn3 P6 O24\n1.0\n8.539240 0.000000 0.000000\n-4.146025 7.496449 0.000000\n-0.185492 -4.921824 7.898080\nLi Ti Mn P O\n9 1 3 6 24\ndirect\n0.193539 0.256469 0.140400 Li\n0.901830 0.642149 0.174775 Li\n0.670081 0.949562 0.086377 Li\n0.666184 0.243962 0.598364 Li\n0.914666 0.771369 0.647749 Li\n0.019054 0.349505 0.663231 Li\n0.353915 0.817018 0.397991 Li\n0.383842 0.044421 0.901202 Li\n0.320917 0.525261 0.665327 Li\n0.295815 0.635254 0.049194 Ti\n0.285055 0.145663 0.576186 Mn\n0.688114 0.363003 0.993688 Mn\n0.720890 0.851882 0.433099 Mn\n0.507126 0.440497 0.763505 P\n0.796664 0.246407 0.253776 P\n0.206228 0.935913 0.252984 P\n0.779988 0.009149 0.754272 P\n0.190718 0.736730 0.760773 P\n0.462205 0.536973 0.281600 P\n0.351488 0.126617 0.107113 O\n0.202534 0.960714 0.418550 O\n0.311859 0.410824 0.471254 O\n0.640053 0.504232 0.180360 O\n0.411462 0.234578 0.754764 O\n0.720621 0.185799 0.129658 O\n0.987073 0.836858 0.274227 O\n0.613815 0.216814 0.424854 O\n0.690764 0.497800 0.792317 O\n0.979794 0.461577 0.179673 O\n0.886307 0.135391 0.278168 O\n0.292477 0.807890 0.204906 O\n0.714744 0.150276 0.747060 O\n0.103487 0.848398 0.737869 O\n0.035289 0.519754 0.804525 O\n0.327286 0.487935 0.199748 O\n0.392573 0.785853 0.592111 O\n0.983691 0.118084 0.758929 O\n0.240341 0.779532 0.903940 O\n0.565148 0.747266 0.275890 O\n0.326339 0.449192 0.909005 O\n0.589318 0.570188 0.594938 O\n0.817325 0.932872 0.604073 O\n0.604886 0.840971 0.921379 O\n",
"nsites": 43,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-Ti",
"density": 2.77522575994767,
"density_atomic": 0.08504956890416505,
"volume": 505.5875127180592,
"volume_molar": 7.08074225136382,
"formula_full": "Li9 Ti1 Mn3 P6 O24",
"formula_reduced": "Li9TiMn3(PO4)6",
"formula_anonymous": "AB3C6D9E24",
"energy": -187.88197171000004,
"energy_per_atom": -4.369348179302326,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.71797171,
"band_gap": 0.0379,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3404432,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.958000Z",
"spacegroup": 1
},
{
"id": "mp-695900",
"created_at": "2022-09-04T14:42:21.413291Z",
"structure_string": "Sb4 H4 C4 S4 O12 F32\n1.0\n9.708550 0.000000 0.000000\n0.000000 8.843897 0.000000\n0.000000 3.562524 10.225426\nSb H C S O F\n4 4 4 4 12 32\ndirect\n0.671729 0.741321 0.919772 Sb\n0.171729 0.258679 0.580228 Sb\n0.328271 0.258679 0.080228 Sb\n0.828271 0.741321 0.419772 Sb\n0.003322 0.434129 0.786017 H\n0.503322 0.565871 0.713983 H\n0.996678 0.565871 0.213983 H\n0.496678 0.434129 0.286017 H\n0.837061 0.201903 0.014329 C\n0.337061 0.798097 0.485671 C\n0.162939 0.798097 0.985671 C\n0.662939 0.201903 0.514329 C\n0.810072 0.408022 0.888533 S\n0.310072 0.591978 0.611467 S\n0.189928 0.591978 0.111467 S\n0.689928 0.408022 0.388533 S\n0.958987 0.471166 0.855227 O\n0.458987 0.528834 0.644773 O\n0.041013 0.528834 0.144773 O\n0.541013 0.471166 0.355227 O\n0.753064 0.499770 0.969332 O\n0.253064 0.500230 0.530668 O\n0.246936 0.500230 0.030668 O\n0.746936 0.499770 0.469332 O\n0.732633 0.396585 0.779779 O\n0.232633 0.603415 0.720221 O\n0.267367 0.603415 0.220221 O\n0.767367 0.396585 0.279779 O\n0.801551 0.797315 0.780975 F\n0.301551 0.202685 0.719025 F\n0.198449 0.202685 0.219025 F\n0.698449 0.797315 0.280975 F\n0.807886 0.764051 0.038350 F\n0.307886 0.235949 0.461650 F\n0.192114 0.235949 0.961650 F\n0.692114 0.764051 0.538350 F\n0.599643 0.950511 0.878276 F\n0.099643 0.049489 0.621724 F\n0.400357 0.049489 0.121724 F\n0.900357 0.950511 0.378276 F\n0.547648 0.648724 0.060027 F\n0.047648 0.351276 0.439973 F\n0.452352 0.351276 0.939973 F\n0.952352 0.648724 0.560027 F\n0.542610 0.683668 0.805611 F\n0.042610 0.316332 0.694389 F\n0.457390 0.316332 0.194389 F\n0.957390 0.683668 0.305611 F\n0.717659 0.148456 0.073947 F\n0.217659 0.851544 0.426053 F\n0.282341 0.851544 0.926053 F\n0.782341 0.148456 0.573947 F\n0.881127 0.108627 0.946387 F\n0.381127 0.891373 0.553613 F\n0.118873 0.891373 0.053613 F\n0.618873 0.108627 0.446387 F\n0.931651 0.209543 0.101519 F\n0.431651 0.790457 0.398481 F\n0.068349 0.790457 0.898481 F\n0.568349 0.209543 0.601519 F\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Sb",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-O-S-Sb",
"density": 2.7751941455248397,
"density_atomic": 0.06833949932150916,
"volume": 877.9695578061633,
"volume_molar": 8.812093766839453,
"formula_full": "Sb4 H4 C4 S4 O12 F32",
"formula_reduced": "SbHCSO3F8",
"formula_anonymous": "ABCDE3F8",
"energy": -326.64818836,
"energy_per_atom": -5.444136472666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.62018836,
"band_gap": 4.5118,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003723,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.330000Z",
"spacegroup": 14
}
]
}