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=volume&page=12170",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=12168",
"results": [
{
"id": "mp-1196036",
"created_at": "2022-09-04T14:42:29.648647Z",
"structure_string": "W24 I72\n1.0\n12.650461 0.000000 0.000000\n0.000000 12.650461 0.000000\n0.000000 0.000000 25.662223\nW I\n24 72\ndirect\n0.824504 0.228132 0.489567 W\n0.175496 0.771868 0.989567 W\n0.728132 0.675496 0.239567 W\n0.271868 0.324504 0.739567 W\n0.771868 0.175496 0.010433 W\n0.228132 0.824504 0.510433 W\n0.675496 0.728132 0.760433 W\n0.324504 0.271868 0.260433 W\n0.825120 0.424226 0.489994 W\n0.174880 0.575774 0.989994 W\n0.924226 0.674880 0.239994 W\n0.075774 0.325120 0.739994 W\n0.575774 0.174880 0.010006 W\n0.424226 0.825120 0.510006 W\n0.674880 0.924226 0.760006 W\n0.325120 0.075774 0.260006 W\n0.836885 0.326900 0.572586 W\n0.163115 0.673100 0.072586 W\n0.826900 0.663115 0.322586 W\n0.173100 0.336885 0.822586 W\n0.673100 0.163115 0.927414 W\n0.326900 0.836885 0.427414 W\n0.663115 0.826900 0.677414 W\n0.336885 0.173100 0.177414 W\n0.658271 0.327023 0.437126 I\n0.341729 0.672977 0.937126 I\n0.827023 0.841729 0.187126 I\n0.172977 0.158271 0.687126 I\n0.672977 0.341729 0.062874 I\n0.327023 0.658271 0.562874 I\n0.841729 0.827023 0.812874 I\n0.158271 0.172977 0.312874 I\n0.679082 0.480339 0.566643 I\n0.320918 0.519661 0.066643 I\n0.980339 0.820918 0.316643 I\n0.019661 0.179082 0.816643 I\n0.519661 0.320918 0.933357 I\n0.480339 0.679082 0.433357 I\n0.820918 0.980339 0.683357 I\n0.179082 0.019661 0.183357 I\n0.679732 0.173041 0.567028 I\n0.320268 0.826959 0.067028 I\n0.673041 0.820268 0.317028 I\n0.326959 0.179732 0.817028 I\n0.826959 0.320268 0.932972 I\n0.173041 0.679732 0.432972 I\n0.820268 0.673041 0.682972 I\n0.179732 0.326959 0.182972 I\n0.975974 0.325607 0.426987 I\n0.024026 0.674393 0.926987 I\n0.825607 0.524026 0.176987 I\n0.174393 0.475974 0.676987 I\n0.674393 0.024026 0.073013 I\n0.325607 0.975974 0.573013 I\n0.524026 0.825607 0.823013 I\n0.475974 0.174393 0.323013 I\n0.989696 0.481960 0.555996 I\n0.010304 0.518040 0.055996 I\n0.981960 0.510304 0.305996 I\n0.018040 0.489696 0.805996 I\n0.518040 0.010304 0.944004 I\n0.481960 0.989696 0.444004 I\n0.510304 0.981960 0.694004 I\n0.489696 0.018040 0.194004 I\n0.989132 0.170895 0.556081 I\n0.010868 0.829105 0.056081 I\n0.670895 0.510868 0.306081 I\n0.329105 0.489132 0.806081 I\n0.829105 0.010868 0.943919 I\n0.170895 0.989132 0.443919 I\n0.510868 0.670895 0.693919 I\n0.489132 0.329105 0.193919 I\n0.817725 0.037546 0.433041 I\n0.182275 0.962454 0.933041 I\n0.537546 0.682275 0.183041 I\n0.462454 0.317725 0.683041 I\n0.962454 0.182275 0.066959 I\n0.037546 0.817725 0.566959 I\n0.682275 0.537546 0.816959 I\n0.317725 0.462454 0.316959 I\n0.823801 0.631968 0.436931 I\n0.176199 0.368032 0.936931 I\n0.131968 0.676199 0.186931 I\n0.868032 0.323801 0.686931 I\n0.368032 0.176199 0.063069 I\n0.631968 0.823801 0.563069 I\n0.676199 0.131968 0.813069 I\n0.323801 0.868032 0.313069 I\n0.139593 0.822120 0.697222 I\n0.860407 0.177880 0.197222 I\n0.322120 0.360407 0.447222 I\n0.677880 0.639593 0.947222 I\n0.177880 0.860407 0.802778 I\n0.822120 0.139593 0.302778 I\n0.360407 0.322120 0.552778 I\n0.639593 0.677880 0.052778 I\n",
"nsites": 96,
"nelements": 2,
"elements": [
"W",
"I"
],
"chemical_system": "I-W",
"density": 5.478458742385583,
"density_atomic": 0.02337568004834115,
"volume": 4106.832391676777,
"volume_molar": 25.76241952125521,
"formula_full": "W24 I72",
"formula_reduced": "WI3",
"formula_anonymous": "AB3",
"energy": -458.4425997,
"energy_per_atom": -4.775443746875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -431.1545997,
"band_gap": 1.0734,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0104554,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.184000Z",
"spacegroup": 92
},
{
"id": "mp-1207006",
"created_at": "2022-09-04T14:45:05.237873Z",
"structure_string": "Th2 Sb3\n1.0\n10.713802 0.000000 0.000000\n0.000000 10.713802 0.000000\n0.000000 0.000000 35.799754\nTh Sb\n2 3\ndirect\n0.500000 0.500000 0.283463 Th\n0.500000 0.500000 0.716537 Th\n0.500000 0.500000 0.640832 Sb\n0.500000 0.500000 0.359168 Sb\n0.500000 0.500000 0.000000 Sb\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Th",
"Sb"
],
"chemical_system": "Sb-Th",
"density": 0.33513738518428093,
"density_atomic": 0.0012167538525040007,
"volume": 4109.294570722192,
"volume_molar": 494.9350065838563,
"formula_full": "Th2 Sb3",
"formula_reduced": "Th2Sb3",
"formula_anonymous": "A2B3",
"energy": -14.18074029,
"energy_per_atom": -2.836148058,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.604740290000002,
"band_gap": 0.1642999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9622944,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.790000Z",
"spacegroup": 123
},
{
"id": "mp-686149",
"created_at": "2022-09-04T14:48:22.695632Z",
"structure_string": "Ag15 Bi16 I64\n1.0\n-8.808996 0.000000 0.000000\n-4.375854 -7.897557 0.000000\n-4.403488 -1.253881 59.097989\nAg Bi I\n15 16 64\ndirect\n0.000000 0.500000 0.000000 Ag\n0.627633 0.124783 0.124283 Ag\n0.123436 0.126172 0.124048 Ag\n0.875168 0.375467 0.374866 Ag\n0.250146 0.750791 0.249763 Ag\n0.749259 0.751008 0.249742 Ag\n0.374569 0.375442 0.374875 Ag\n0.625431 0.624558 0.625125 Ag\n0.500000 0.000000 0.500000 Ag\n0.124832 0.624533 0.625134 Ag\n0.000000 0.000000 0.500000 Ag\n0.749854 0.249209 0.750237 Ag\n0.372367 0.875217 0.875717 Ag\n0.250741 0.248992 0.750258 Ag\n0.876564 0.873828 0.875952 Ag\n0.000000 0.000000 0.000000 Bi\n0.808829 0.315482 0.060929 Bi\n0.437823 0.936062 0.187224 Bi\n0.627019 0.622918 0.124674 Bi\n0.062935 0.561686 0.312322 Bi\n0.875429 0.874265 0.374931 Bi\n0.251253 0.248627 0.249896 Bi\n0.124571 0.125735 0.625069 Bi\n0.687709 0.187201 0.437440 Bi\n0.937065 0.438314 0.687678 Bi\n0.500000 0.500000 0.500000 Bi\n0.312291 0.812799 0.562560 Bi\n0.191171 0.684518 0.939071 Bi\n0.748747 0.751373 0.750104 Bi\n0.562177 0.063938 0.812776 Bi\n0.372981 0.377082 0.875326 Bi\n0.681782 0.629540 0.031341 I\n0.469791 0.964666 0.097727 I\n0.161316 0.140595 0.032866 I\n0.659537 0.155380 0.031789 I\n0.297761 0.249957 0.154942 I\n0.964557 0.477190 0.093778 I\n0.465692 0.479844 0.092802 I\n0.093868 0.589825 0.222674 I\n0.137726 0.661723 0.027122 I\n0.783523 0.772567 0.157412 I\n0.953706 0.996877 0.095241 I\n0.285424 0.773599 0.157382 I\n0.921031 0.877638 0.280279 I\n0.588302 0.103397 0.218359 I\n0.090200 0.102843 0.218183 I\n0.779179 0.286693 0.152788 I\n0.408390 0.398417 0.282304 I\n0.718847 0.214828 0.347625 I\n0.579713 0.620729 0.219879 I\n0.911116 0.397971 0.282214 I\n0.545821 0.503015 0.405272 I\n0.213296 0.728078 0.343155 I\n0.715832 0.727589 0.343052 I\n0.405909 0.910335 0.277534 I\n0.343997 0.839627 0.472558 I\n0.033572 0.022985 0.407177 I\n0.536520 0.022425 0.407079 I\n0.204349 0.246447 0.344800 I\n0.170740 0.128225 0.530245 I\n0.838390 0.352734 0.468040 I\n0.341236 0.352206 0.467935 I\n0.030979 0.535434 0.402485 I\n0.658764 0.647794 0.532065 I\n0.969021 0.464566 0.597515 I\n0.161610 0.647266 0.531960 I\n0.829260 0.871775 0.469755 I\n0.795651 0.753553 0.655200 I\n0.463480 0.977575 0.592921 I\n0.966428 0.977015 0.592823 I\n0.656003 0.160373 0.527442 I\n0.594091 0.089665 0.722466 I\n0.284168 0.272411 0.656948 I\n0.454179 0.496985 0.594728 I\n0.786704 0.271922 0.656845 I\n0.420287 0.379271 0.780121 I\n0.088884 0.602029 0.717786 I\n0.220821 0.713307 0.847212 I\n0.909800 0.897157 0.781817 I\n0.591610 0.601583 0.717696 I\n0.281153 0.785172 0.652375 I\n0.411698 0.896603 0.781641 I\n0.078969 0.122362 0.719721 I\n0.046294 0.003123 0.904759 I\n0.714576 0.226401 0.842618 I\n0.906132 0.410175 0.777326 I\n0.534308 0.520156 0.907198 I\n0.216477 0.227433 0.842588 I\n0.862274 0.338277 0.972878 I\n0.035443 0.522810 0.906222 I\n0.702239 0.750043 0.845058 I\n0.340463 0.844620 0.968211 I\n0.838684 0.859405 0.967134 I\n0.530209 0.035334 0.902273 I\n0.318218 0.370460 0.968659 I\n",
"nsites": 95,
"nelements": 3,
"elements": [
"Ag",
"Bi",
"I"
],
"chemical_system": "Ag-Bi-I",
"density": 5.28426173879392,
"density_atomic": 0.02310636985083684,
"volume": 4111.420383784751,
"volume_molar": 26.06268660493157,
"formula_full": "Ag15 Bi16 I64",
"formula_reduced": "Ag15(BiI4)16",
"formula_anonymous": "A15B16C64",
"energy": -261.86016843,
"energy_per_atom": -2.756422825578947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.60416843,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5451095,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:22.850000Z",
"spacegroup": 2
},
{
"id": "mp-1080352",
"created_at": "2022-09-04T14:43:59.761916Z",
"structure_string": "Ce16 Se32\n1.0\n-7.697710 7.697710 17.347222\n7.697710 -7.697710 17.347222\n7.697710 7.697710 -17.347222\nCe Se\n16 32\ndirect\n0.477453 0.481745 0.342233 Ce\n0.139512 0.135220 0.657767 Ce\n0.610488 0.114780 0.842233 Ce\n0.272547 0.768255 0.157767 Ce\n0.477453 0.135220 0.995708 Ce\n0.139512 0.481745 0.004292 Ce\n0.610488 0.768255 0.495708 Ce\n0.272547 0.114780 0.504292 Ce\n0.518255 0.522547 0.657767 Ce\n0.864780 0.860488 0.342233 Ce\n0.885220 0.389512 0.157767 Ce\n0.231745 0.727453 0.842233 Ce\n0.518255 0.860488 0.995708 Ce\n0.864780 0.522547 0.004292 Ce\n0.885220 0.727453 0.495708 Ce\n0.231745 0.389512 0.504292 Ce\n0.979148 0.020852 0.500000 Se\n0.520852 0.479148 0.500000 Se\n0.229148 0.770852 0.000000 Se\n0.770852 0.229148 0.000000 Se\n0.979148 0.479148 0.958297 Se\n0.520852 0.020852 0.041703 Se\n0.229148 0.229148 0.458297 Se\n0.770852 0.770852 0.541703 Se\n0.241920 0.933068 0.308852 Se\n0.624216 0.933068 0.691148 Se\n0.125784 0.316932 0.808852 Se\n0.508080 0.316932 0.191148 Se\n0.066932 0.758080 0.691148 Se\n0.066932 0.375784 0.308852 Se\n0.683068 0.874216 0.191148 Se\n0.683068 0.491920 0.808852 Se\n0.456755 0.743451 0.286696 Se\n0.456755 0.170058 0.713304 Se\n0.293245 0.079942 0.786696 Se\n0.293245 0.506549 0.213304 Se\n0.256549 0.543245 0.713304 Se\n0.829942 0.543245 0.286696 Se\n0.920058 0.706755 0.213304 Se\n0.493451 0.706755 0.786696 Se\n0.153666 0.125000 0.528666 Se\n0.596334 0.625000 0.471334 Se\n0.153666 0.625000 0.028666 Se\n0.596334 0.125000 0.971334 Se\n0.875000 0.846334 0.471334 Se\n0.375000 0.403666 0.528666 Se\n0.375000 0.846334 0.971334 Se\n0.875000 0.403666 0.028666 Se\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 1.9258603287173783,
"density_atomic": 0.011674229275299505,
"volume": 4111.6204648780595,
"volume_molar": 51.58491081498398,
"formula_full": "Ce16 Se32",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -273.6860178,
"energy_per_atom": -5.7017920375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.5820178,
"band_gap": 0.9956,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0133262,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.223000Z",
"spacegroup": 141
},
{
"id": "mp-1199188",
"created_at": "2022-09-04T14:44:04.044407Z",
"structure_string": "Ti8 Si28 H168 C56 Cl24 O8\n1.0\n12.465276 0.000000 -3.559562\n0.000000 17.613396 0.000000\n0.028402 0.000000 18.719800\nTi Si H C Cl O\n8 28 168 56 24 8\ndirect\n0.416222 0.898735 0.948486 Ti\n0.916222 0.601265 0.448486 Ti\n0.583778 0.101265 0.051514 Ti\n0.083778 0.398735 0.551514 Ti\n0.418582 0.988458 0.158488 Ti\n0.918582 0.511542 0.658488 Ti\n0.581418 0.011542 0.841512 Ti\n0.081418 0.488458 0.341512 Ti\n0.556970 0.256461 0.157936 Si\n0.056970 0.243539 0.657936 Si\n0.443030 0.743539 0.842064 Si\n0.943030 0.756461 0.342064 Si\n0.301098 0.149458 0.203750 Si\n0.801098 0.350542 0.703750 Si\n0.698902 0.850542 0.796250 Si\n0.198902 0.649458 0.296250 Si\n0.369377 0.258906 0.153589 Si\n0.869377 0.241094 0.653589 Si\n0.630623 0.741094 0.846411 Si\n0.130623 0.758906 0.346411 Si\n0.116630 0.125248 0.134912 Si\n0.616630 0.374752 0.634912 Si\n0.883370 0.874752 0.865088 Si\n0.383370 0.625248 0.365088 Si\n0.311410 0.156071 0.334435 Si\n0.811410 0.343929 0.834435 Si\n0.688590 0.843929 0.665565 Si\n0.188590 0.656071 0.165565 Si\n0.612251 0.363542 0.096426 Si\n0.112251 0.136458 0.596426 Si\n0.387749 0.636458 0.903574 Si\n0.887749 0.863542 0.403574 Si\n0.683922 0.232127 0.275889 Si\n0.183922 0.267873 0.775889 Si\n0.316078 0.767873 0.724111 Si\n0.816078 0.732127 0.224111 Si\n0.357764 0.397932 0.174624 H\n0.857764 0.102068 0.674624 H\n0.642236 0.602068 0.825376 H\n0.142236 0.897932 0.325376 H\n0.387652 0.348867 0.261196 H\n0.887652 0.151133 0.761196 H\n0.612348 0.651133 0.738804 H\n0.112348 0.848867 0.238804 H\n0.254787 0.348574 0.201421 H\n0.754787 0.151426 0.701421 H\n0.745213 0.651426 0.798579 H\n0.245213 0.848574 0.298579 H\n0.206673 0.267570 0.044927 H\n0.706673 0.232430 0.544927 H\n0.793327 0.732430 0.955073 H\n0.293327 0.767570 0.455073 H\n0.313733 0.223234 0.018014 H\n0.813733 0.276766 0.518014 H\n0.686267 0.776766 0.981986 H\n0.186267 0.723234 0.481986 H\n0.312835 0.323711 0.030385 H\n0.812835 0.176289 0.530385 H\n0.687165 0.676289 0.969615 H\n0.187165 0.823711 0.469615 H\n0.081667 0.264038 0.109797 H\n0.581667 0.235962 0.609797 H\n0.918333 0.735962 0.890203 H\n0.418333 0.764038 0.390203 H\n0.050792 0.237043 0.193366 H\n0.550792 0.262957 0.693366 H\n0.949208 0.762957 0.806634 H\n0.449208 0.737043 0.306634 H\n0.961796 0.213171 0.105816 H\n0.461796 0.286829 0.605816 H\n0.038204 0.786829 0.894184 H\n0.538204 0.713171 0.394184 H\n0.011615 0.092826 0.008529 H\n0.511615 0.407174 0.508529 H\n0.988385 0.907174 0.991471 H\n0.488385 0.592826 0.491471 H\n0.135687 0.042920 0.029522 H\n0.635687 0.457080 0.529522 H\n0.864313 0.957080 0.970478 H\n0.364313 0.542920 0.470478 H\n0.130529 0.141140 0.004737 H\n0.630529 0.358860 0.504737 H\n0.869471 0.858860 0.995263 H\n0.369471 0.641140 0.495263 H\n0.979170 0.029170 0.140266 H\n0.479170 0.470830 0.640266 H\n0.020830 0.970830 0.859734 H\n0.520830 0.529170 0.359734 H\n0.028312 0.073511 0.228204 H\n0.528312 0.426489 0.728204 H\n0.971688 0.926489 0.771796 H\n0.471688 0.573511 0.271796 H\n0.105502 0.001308 0.199389 H\n0.605502 0.498692 0.699389 H\n0.894498 0.998692 0.800611 H\n0.394498 0.501308 0.300611 H\n0.414163 0.034990 0.369898 H\n0.914163 0.465010 0.869898 H\n0.585837 0.965010 0.630102 H\n0.085837 0.534990 0.130102 H\n0.273973 0.017329 0.345231 H\n0.773973 0.482671 0.845231 H\n0.726027 0.982671 0.654769 H\n0.226027 0.517329 0.154769 H\n0.338410 0.058285 0.433269 H\n0.838410 0.441715 0.933269 H\n0.661590 0.941715 0.566731 H\n0.161590 0.558285 0.066731 H\n0.112118 0.154117 0.316475 H\n0.612118 0.345883 0.816475 H\n0.887882 0.845883 0.683525 H\n0.387882 0.654117 0.183525 H\n0.161069 0.249165 0.318354 H\n0.661069 0.250835 0.818354 H\n0.838931 0.750835 0.681646 H\n0.338931 0.749165 0.181646 H\n0.182264 0.197126 0.402033 H\n0.682264 0.302874 0.902033 H\n0.817736 0.802875 0.597967 H\n0.317736 0.697125 0.097967 H\n0.409476 0.219783 0.449479 H\n0.909476 0.280217 0.949479 H\n0.590524 0.780217 0.550521 H\n0.090524 0.719783 0.050521 H\n0.401232 0.281309 0.373195 H\n0.901232 0.218691 0.873195 H\n0.598768 0.718691 0.626805 H\n0.098768 0.781309 0.126805 H\n0.498006 0.206370 0.392886 H\n0.998006 0.293630 0.892886 H\n0.501994 0.793630 0.607114 H\n0.001994 0.706370 0.107114 H\n0.439227 0.405937 0.008395 H\n0.939227 0.094063 0.508395 H\n0.560773 0.594063 0.991605 H\n0.060773 0.905937 0.491605 H\n0.496827 0.328966 0.970143 H\n0.996827 0.171034 0.470143 H\n0.503173 0.671034 0.029857 H\n0.003173 0.828966 0.529857 H\n0.550318 0.422250 0.971878 H\n0.050318 0.077750 0.471878 H\n0.449682 0.577750 0.028122 H\n0.949682 0.922250 0.528122 H\n0.641787 0.500608 0.123907 H\n0.141787 0.999392 0.623907 H\n0.358213 0.499392 0.876093 H\n0.858213 0.000608 0.376093 H\n0.687490 0.446742 0.206840 H\n0.187490 0.053258 0.706840 H\n0.312510 0.553258 0.793160 H\n0.812510 0.946742 0.293160 H\n0.547725 0.464076 0.168840 H\n0.047725 0.035924 0.668840 H\n0.452275 0.535924 0.831160 H\n0.952275 0.964076 0.331160 H\n0.771999 0.390821 0.052720 H\n0.271999 0.109179 0.552720 H\n0.228001 0.609179 0.947280 H\n0.728001 0.890821 0.447280 H\n0.741635 0.291818 0.044447 H\n0.241635 0.208182 0.544447 H\n0.258365 0.708182 0.955553 H\n0.758365 0.791818 0.455553 H\n0.808468 0.331571 0.132492 H\n0.308468 0.168429 0.632492 H\n0.191532 0.668429 0.867508 H\n0.691532 0.831571 0.367508 H\n0.736179 0.311031 0.389158 H\n0.236179 0.188969 0.889158 H\n0.263821 0.688969 0.610842 H\n0.763821 0.811031 0.110842 H\n0.600012 0.329247 0.340966 H\n0.100012 0.170753 0.840966 H\n0.399988 0.670753 0.659034 H\n0.899988 0.829247 0.159034 H\n0.705667 0.370110 0.309463 H\n0.205667 0.129890 0.809463 H\n0.294333 0.629890 0.690537 H\n0.794333 0.870110 0.190537 H\n0.876483 0.202887 0.321533 H\n0.376483 0.297113 0.821533 H\n0.123517 0.797113 0.678467 H\n0.623517 0.702887 0.178467 H\n0.855857 0.270881 0.248967 H\n0.355857 0.229119 0.748967 H\n0.144143 0.729119 0.751033 H\n0.644143 0.770881 0.251033 H\n0.826738 0.172848 0.227460 H\n0.326738 0.327152 0.727460 H\n0.173262 0.827152 0.772540 H\n0.673262 0.672848 0.272541 H\n0.673990 0.093232 0.299578 H\n0.173990 0.406768 0.799578 H\n0.326010 0.906768 0.700422 H\n0.826010 0.593232 0.200422 H\n0.562712 0.140477 0.317510 H\n0.062712 0.359523 0.817510 H\n0.437289 0.859523 0.682490 H\n0.937288 0.640477 0.182490 H\n0.691584 0.147540 0.382458 H\n0.191584 0.352460 0.882458 H\n0.308416 0.852460 0.617542 H\n0.808416 0.647540 0.117542 H\n0.340064 0.346792 0.202809 C\n0.840064 0.153208 0.702809 C\n0.659936 0.653208 0.797191 C\n0.159936 0.846792 0.297191 C\n0.293629 0.268978 0.051829 C\n0.793629 0.231022 0.551829 C\n0.706371 0.731022 0.948171 C\n0.206371 0.768978 0.448171 C\n0.046797 0.218966 0.136453 C\n0.546797 0.281034 0.636453 C\n0.953203 0.781034 0.863547 C\n0.453203 0.718966 0.363547 C\n0.098333 0.097790 0.034984 C\n0.598333 0.402210 0.534984 C\n0.901667 0.902210 0.965016 C\n0.401667 0.597790 0.465016 C\n0.052178 0.050017 0.180652 C\n0.552178 0.449983 0.680652 C\n0.947822 0.949983 0.819348 C\n0.447822 0.550017 0.319348 C\n0.336836 0.057195 0.374154 C\n0.836836 0.442805 0.874154 C\n0.663164 0.942805 0.625846 C\n0.163164 0.557195 0.125847 C\n0.178642 0.192314 0.342865 C\n0.678642 0.307686 0.842865 C\n0.821358 0.807686 0.657135 C\n0.321358 0.692314 0.157135 C\n0.415775 0.222197 0.392091 C\n0.915775 0.277803 0.892091 C\n0.584225 0.777803 0.607909 C\n0.084225 0.722197 0.107909 C\n0.514771 0.381512 0.002873 C\n0.014771 0.118488 0.502873 C\n0.485229 0.618488 0.997127 C\n0.985229 0.881512 0.497127 C\n0.623000 0.451786 0.154842 C\n0.123000 0.048214 0.654842 C\n0.377000 0.548214 0.845158 C\n0.877000 0.951786 0.345158 C\n0.746325 0.341854 0.080177 C\n0.246325 0.158146 0.580177 C\n0.253675 0.658146 0.919823 C\n0.753675 0.841854 0.419823 C\n0.680278 0.319066 0.333788 C\n0.180278 0.180934 0.833788 C\n0.319722 0.680934 0.666212 C\n0.819722 0.819066 0.166212 C\n0.823777 0.218637 0.266807 C\n0.323777 0.281363 0.766807 C\n0.176223 0.781363 0.733193 C\n0.676223 0.718637 0.233193 C\n0.649002 0.144999 0.322922 C\n0.149002 0.355001 0.822922 C\n0.350998 0.855001 0.677078 C\n0.850998 0.644999 0.177078 C\n0.397428 0.040911 0.028633 Cl\n0.897428 0.459089 0.528633 Cl\n0.602572 0.959089 0.971367 Cl\n0.102572 0.540911 0.471367 Cl\n0.390530 0.985018 0.842548 Cl\n0.890530 0.514982 0.342548 Cl\n0.609470 0.014982 0.157452 Cl\n0.109470 0.485018 0.657452 Cl\n0.239077 0.891779 0.932697 Cl\n0.739077 0.608221 0.432697 Cl\n0.760923 0.108221 0.067303 Cl\n0.260923 0.391779 0.567303 Cl\n0.472113 0.858387 0.070446 Cl\n0.972113 0.641613 0.570446 Cl\n0.527887 0.141613 0.929554 Cl\n0.027887 0.358387 0.429554 Cl\n0.259638 0.928922 0.126040 Cl\n0.759638 0.571078 0.626040 Cl\n0.740362 0.071078 0.873960 Cl\n0.240362 0.428922 0.373960 Cl\n0.493279 0.920834 0.261723 Cl\n0.993279 0.579166 0.761723 Cl\n0.506721 0.079166 0.738277 Cl\n0.006721 0.420834 0.238277 Cl\n0.438989 0.817822 0.901325 O\n0.938989 0.682178 0.401325 O\n0.561011 0.182178 0.098675 O\n0.061011 0.317822 0.598675 O\n0.379554 0.074129 0.191038 O\n0.879554 0.425871 0.691038 O\n0.620446 0.925871 0.808962 O\n0.120446 0.574129 0.308962 O\n",
"nsites": 292,
"nelements": 6,
"elements": [
"Ti",
"Si",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Si-Ti",
"density": 1.2075493610957486,
"density_atomic": 0.07101474463716619,
"volume": 4111.822150342272,
"volume_molar": 8.480127318303783,
"formula_full": "Ti8 Si28 H168 C56 Cl24 O8",
"formula_reduced": "Ti2Si7H42C14(Cl3O)2",
"formula_anonymous": "A2B2C6D7E14F42",
"energy": -1534.08816598,
"energy_per_atom": -5.2537265958219175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1513.85616598,
"band_gap": 1.4835,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.009545,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.286000Z",
"spacegroup": 14
},
{
"id": "mp-683970",
"created_at": "2022-09-04T14:43:21.346027Z",
"structure_string": "Si64 O128\n1.0\n9.748698 0.000000 0.000000\n0.000000 20.486218 0.000000\n0.000000 0.000000 20.598196\nSi O\n64 128\ndirect\n0.500000 0.422434 0.322691 Si\n0.163494 0.427251 0.104119 Si\n0.352580 0.392583 0.208019 Si\n0.646020 0.312366 0.901617 Si\n0.836506 0.427251 0.895881 Si\n0.836506 0.427251 0.104119 Si\n0.353980 0.687634 0.098383 Si\n0.646020 0.687634 0.098383 Si\n0.647198 0.209801 0.605958 Si\n0.500000 0.925102 0.188294 Si\n0.500000 0.325856 0.422992 Si\n0.163494 0.572749 0.104119 Si\n0.500000 0.674144 0.422992 Si\n0.352580 0.607417 0.791981 Si\n0.500000 0.812946 0.073880 Si\n0.500000 0.422434 0.677309 Si\n0.352802 0.209801 0.605958 Si\n0.646020 0.100063 0.686825 Si\n0.500000 0.325856 0.577008 Si\n0.646020 0.899937 0.686825 Si\n0.352802 0.209801 0.394042 Si\n0.352580 0.392583 0.791981 Si\n0.836505 0.894965 0.572407 Si\n0.647198 0.790199 0.394042 Si\n0.836505 0.105035 0.572407 Si\n0.163495 0.894965 0.427593 Si\n0.163495 0.105035 0.572407 Si\n0.353980 0.100063 0.686825 Si\n0.500000 0.577566 0.677309 Si\n0.647420 0.392583 0.791981 Si\n0.500000 0.674144 0.577008 Si\n0.500000 0.074898 0.811706 Si\n0.500000 0.925102 0.811706 Si\n0.353980 0.899937 0.686825 Si\n0.500000 0.187054 0.073880 Si\n0.163494 0.572749 0.895881 Si\n0.500000 0.812946 0.926120 Si\n0.646020 0.312366 0.098383 Si\n0.647198 0.790199 0.605958 Si\n0.500000 0.187054 0.926120 Si\n0.500000 0.074898 0.188294 Si\n0.647420 0.607417 0.791981 Si\n0.352802 0.790199 0.605958 Si\n0.353980 0.312366 0.098383 Si\n0.352802 0.790199 0.394042 Si\n0.353980 0.687634 0.901617 Si\n0.647420 0.392583 0.208019 Si\n0.647420 0.607417 0.208019 Si\n0.163494 0.427251 0.895881 Si\n0.836505 0.105035 0.427593 Si\n0.352580 0.607417 0.208019 Si\n0.646020 0.899937 0.313175 Si\n0.353980 0.100063 0.313175 Si\n0.647198 0.209801 0.394042 Si\n0.836505 0.894965 0.427593 Si\n0.353980 0.899937 0.313175 Si\n0.163495 0.105035 0.427593 Si\n0.163495 0.894965 0.572407 Si\n0.646020 0.100063 0.313175 Si\n0.353980 0.312366 0.901617 Si\n0.646020 0.687634 0.901617 Si\n0.836506 0.572749 0.104119 Si\n0.836506 0.572749 0.895881 Si\n0.500000 0.577566 0.322691 Si\n0.360274 0.083092 0.234846 O\n0.655167 0.180147 0.680190 O\n0.236006 0.637223 0.069845 O\n0.220033 0.431042 0.820868 O\n0.500000 0.843210 0.000000 O\n0.220033 0.431042 0.179132 O\n0.360188 0.233839 0.081007 O\n0.500000 0.425166 0.816115 O\n0.779967 0.568958 0.179132 O\n0.235782 0.929002 0.636910 O\n0.359900 0.605196 0.286893 O\n0.500000 0.072991 0.657930 O\n0.500000 0.658051 0.928024 O\n0.500000 0.599888 0.602608 O\n0.344048 0.681829 0.821891 O\n0.639726 0.083092 0.234846 O\n0.000000 0.103919 0.414070 O\n0.764218 0.929002 0.363090 O\n0.500000 0.599888 0.397392 O\n0.500000 0.127950 0.128139 O\n0.500000 0.328883 0.500000 O\n0.360188 0.766161 0.918993 O\n0.359900 0.394804 0.286893 O\n0.655952 0.681829 0.178109 O\n0.500000 0.156790 0.000000 O\n0.779744 0.819658 0.431938 O\n0.220033 0.568958 0.179132 O\n0.763994 0.637223 0.069845 O\n0.500000 0.814936 0.573890 O\n0.500000 0.927009 0.657930 O\n0.640100 0.605196 0.713107 O\n0.764218 0.929002 0.636910 O\n0.500000 0.574834 0.816115 O\n0.359900 0.605196 0.713107 O\n0.344048 0.318171 0.821891 O\n0.344833 0.180147 0.680190 O\n0.236006 0.362777 0.069845 O\n0.655167 0.819853 0.680190 O\n0.500000 0.185064 0.426110 O\n0.000000 0.586093 0.102955 O\n0.500000 0.500000 0.678179 O\n0.344833 0.819853 0.319810 O\n0.500000 0.000000 0.840313 O\n0.655167 0.819853 0.319810 O\n0.779744 0.180342 0.568062 O\n0.359921 0.710982 0.603151 O\n0.639812 0.766161 0.918993 O\n0.500000 0.671117 0.500000 O\n0.000000 0.413907 0.102955 O\n0.344048 0.681829 0.178109 O\n0.220256 0.819658 0.431938 O\n0.000000 0.586093 0.897045 O\n0.763994 0.362777 0.069845 O\n0.360188 0.766161 0.081007 O\n0.359900 0.394804 0.713107 O\n0.500000 0.400112 0.397392 O\n0.655167 0.180147 0.319810 O\n0.764218 0.070998 0.363090 O\n0.639812 0.766161 0.081007 O\n0.639812 0.233839 0.081007 O\n0.359921 0.710982 0.396849 O\n0.640079 0.710982 0.396849 O\n0.000000 0.413907 0.897045 O\n0.220256 0.180342 0.431938 O\n0.360274 0.916908 0.234846 O\n0.640079 0.289018 0.396849 O\n0.500000 0.341949 0.928024 O\n0.640100 0.605196 0.286893 O\n0.779744 0.819658 0.568062 O\n0.655952 0.318171 0.821891 O\n0.764218 0.070998 0.636910 O\n0.639726 0.916908 0.234846 O\n0.193033 0.500000 0.072010 O\n0.639812 0.233839 0.918993 O\n0.220256 0.819658 0.568062 O\n0.806967 0.500000 0.927990 O\n0.236006 0.637223 0.930155 O\n0.779967 0.568958 0.820868 O\n0.806959 0.927289 0.500000 O\n0.000000 0.103919 0.585930 O\n0.360274 0.083092 0.765154 O\n0.360188 0.233839 0.918993 O\n0.500000 0.574834 0.183885 O\n0.779744 0.180342 0.431938 O\n0.500000 0.072991 0.342070 O\n0.500000 0.927009 0.342070 O\n0.500000 0.000000 0.159687 O\n0.655952 0.318171 0.178109 O\n0.655952 0.681829 0.821891 O\n0.500000 0.500000 0.321821 O\n0.344048 0.318171 0.178109 O\n0.344833 0.819853 0.680190 O\n0.193033 0.500000 0.927990 O\n0.500000 0.814936 0.426110 O\n0.763994 0.637223 0.930155 O\n0.806959 0.072711 0.500000 O\n0.500000 0.872050 0.871861 O\n0.344833 0.180147 0.319810 O\n0.220256 0.180342 0.568062 O\n0.640079 0.289018 0.603151 O\n0.235782 0.070998 0.363090 O\n0.640100 0.394804 0.713107 O\n0.500000 0.185064 0.573890 O\n0.806967 0.500000 0.072010 O\n0.779967 0.431042 0.179132 O\n0.500000 0.425166 0.183885 O\n0.000000 0.896081 0.585930 O\n0.640079 0.710982 0.603151 O\n0.236006 0.362777 0.930155 O\n0.193041 0.072711 0.500000 O\n0.000000 0.896081 0.414070 O\n0.500000 0.400112 0.602608 O\n0.220033 0.568958 0.820868 O\n0.500000 0.341949 0.071976 O\n0.779967 0.431042 0.820868 O\n0.235782 0.070998 0.636910 O\n0.359921 0.289018 0.396849 O\n0.639726 0.083092 0.765154 O\n0.500000 0.658051 0.071976 O\n0.359921 0.289018 0.603151 O\n0.763994 0.362777 0.930155 O\n0.639726 0.916908 0.765154 O\n0.235782 0.929002 0.363090 O\n0.360274 0.916908 0.765154 O\n0.193041 0.927289 0.500000 O\n0.500000 0.127950 0.871861 O\n0.640100 0.394804 0.286893 O\n0.500000 0.872050 0.128139 O\n",
"nsites": 192,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.5522171743730009,
"density_atomic": 0.046672776336217775,
"volume": 4113.747136379569,
"volume_molar": 12.902898076210773,
"formula_full": "Si64 O128",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1582.72440006,
"energy_per_atom": -8.2433562503125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1494.78840006,
"band_gap": 5.4379,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006016,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.544000Z",
"spacegroup": 47
},
{
"id": "mp-1182806",
"created_at": "2022-09-04T14:45:23.282095Z",
"structure_string": "K16 Fe4\n1.0\n-6.428810 6.428822 24.936320\n6.428810 -6.428822 24.936320\n6.428822 6.428810 -24.936320\nK Fe\n16 4\ndirect\n0.773093 0.120274 0.009822 K\n0.110452 0.763272 0.990178 K\n0.639548 0.486728 0.509822 K\n0.976907 0.129726 0.490178 K\n0.879726 0.889548 0.652820 K\n0.236728 0.226907 0.347180 K\n0.513272 0.023093 0.152820 K\n0.870274 0.360452 0.847180 K\n0.609176 0.637768 0.354025 K\n0.283742 0.255151 0.645975 K\n0.466258 0.994849 0.854025 K\n0.140824 0.612232 0.145975 K\n0.362232 0.716258 0.971409 K\n0.744849 0.390824 0.028591 K\n0.005151 0.859176 0.471409 K\n0.387768 0.533742 0.528591 K\n0.993234 0.493234 0.500000 Fe\n0.756766 0.756766 0.000000 Fe\n0.506766 0.006766 0.500000 Fe\n0.243234 0.243234 0.000000 Fe\n",
"nsites": 20,
"nelements": 2,
"elements": [
"K",
"Fe"
],
"chemical_system": "Fe-K",
"density": 0.3419623530735992,
"density_atomic": 0.004851495691024751,
"volume": 4122.440021331962,
"volume_molar": 124.12957041559238,
"formula_full": "K16 Fe4",
"formula_reduced": "K4Fe",
"formula_anonymous": "AB4",
"energy": -22.63777891,
"energy_per_atom": -1.1318889455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.63777891,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9938876,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.926000Z",
"spacegroup": 88
},
{
"id": "mp-683975",
"created_at": "2022-09-04T14:48:04.311873Z",
"structure_string": "K24 Yb12 P20 S80\n1.0\n6.489125 13.911125 0.000000\n-6.489125 13.911125 0.000000\n0.000000 15.515556 22.836602\nYb K P S\n12 24 20 80\ndirect\n0.854010 0.373713 0.122399 Yb\n0.178784 0.696739 0.438039 Yb\n0.373713 0.854010 0.622399 Yb\n0.977931 0.542196 0.257017 Yb\n0.145990 0.626287 0.877601 Yb\n0.542196 0.977931 0.757017 Yb\n0.821216 0.303261 0.561961 Yb\n0.457804 0.022069 0.242983 Yb\n0.626287 0.145990 0.377601 Yb\n0.696739 0.178784 0.938039 Yb\n0.303261 0.821216 0.061961 Yb\n0.022069 0.457804 0.742983 Yb\n0.669510 0.811550 0.978093 K\n0.948621 0.874322 0.269820 K\n0.783243 0.085236 0.138512 K\n0.549730 0.632968 0.231395 K\n0.646249 0.566989 0.926178 K\n0.188450 0.330490 0.521907 K\n0.243393 0.075959 0.422316 K\n0.756607 0.924041 0.577684 K\n0.632968 0.549730 0.731395 K\n0.216757 0.914764 0.861488 K\n0.874322 0.948621 0.769820 K\n0.075959 0.243393 0.922316 K\n0.367032 0.450270 0.268605 K\n0.433011 0.353751 0.573822 K\n0.914764 0.216757 0.361488 K\n0.450270 0.367032 0.768605 K\n0.051379 0.125678 0.730180 K\n0.125678 0.051379 0.230180 K\n0.924041 0.756607 0.077684 K\n0.353751 0.433011 0.073822 K\n0.085236 0.783243 0.638512 K\n0.566989 0.646249 0.426178 K\n0.330490 0.188450 0.021907 K\n0.811550 0.669510 0.478093 K\n0.102049 0.523651 0.810125 P\n0.439169 0.415328 0.406426 P\n0.076965 0.102669 0.091155 P\n0.102669 0.076965 0.591155 P\n0.687691 0.130819 0.663483 P\n0.415328 0.439169 0.906426 P\n0.924121 0.425944 0.406203 P\n0.574056 0.075879 0.093797 P\n0.897331 0.923035 0.408845 P\n0.869181 0.312309 0.836517 P\n0.897951 0.476349 0.189875 P\n0.425944 0.924121 0.906203 P\n0.130819 0.687691 0.163483 P\n0.312309 0.869181 0.336517 P\n0.523651 0.102049 0.310125 P\n0.476349 0.897951 0.689875 P\n0.560831 0.584672 0.593574 P\n0.923035 0.897331 0.908845 P\n0.075879 0.574056 0.593797 P\n0.584672 0.560831 0.093574 P\n0.390543 0.980574 0.969966 S\n0.742377 0.523904 0.029996 S\n0.790121 0.550070 0.258094 S\n0.333160 0.060400 0.846298 S\n0.491001 0.794875 0.298885 S\n0.019426 0.609457 0.530034 S\n0.939600 0.666840 0.653702 S\n0.821777 0.576471 0.122853 S\n0.383623 0.564865 0.828922 S\n0.435135 0.616377 0.671078 S\n0.666840 0.939600 0.153702 S\n0.928909 0.968542 0.951337 S\n0.724608 0.175222 0.575021 S\n0.061956 0.872111 0.834102 S\n0.050931 0.231004 0.805536 S\n0.060400 0.333160 0.346298 S\n0.804386 0.257657 0.815842 S\n0.475983 0.564541 0.070127 S\n0.968542 0.928909 0.451337 S\n0.508999 0.205125 0.701115 S\n0.056346 0.462694 0.161789 S\n0.196050 0.626611 0.553765 S\n0.936516 0.736306 0.960231 S\n0.524017 0.435459 0.929873 S\n0.938044 0.127889 0.165898 S\n0.742343 0.195614 0.684158 S\n0.824778 0.275392 0.924979 S\n0.794875 0.491001 0.798885 S\n0.063484 0.263694 0.039769 S\n0.914532 0.314766 0.219903 S\n0.537306 0.943654 0.338211 S\n0.423529 0.178223 0.377147 S\n0.603782 0.844781 0.864575 S\n0.476096 0.257623 0.470004 S\n0.234659 0.991265 0.111834 S\n0.844781 0.603782 0.364575 S\n0.576471 0.821777 0.622853 S\n0.462694 0.056346 0.661789 S\n0.209879 0.449930 0.741906 S\n0.435459 0.524017 0.429873 S\n0.685234 0.085468 0.280097 S\n0.178223 0.423529 0.877147 S\n0.949069 0.768996 0.194464 S\n0.071091 0.031458 0.048663 S\n0.314766 0.914532 0.719903 S\n0.231004 0.050931 0.305536 S\n0.257657 0.804386 0.315842 S\n0.872111 0.061956 0.334102 S\n0.031458 0.071091 0.548663 S\n0.564541 0.475983 0.570127 S\n0.609457 0.019426 0.030034 S\n0.275861 0.498789 0.397291 S\n0.257623 0.476096 0.970004 S\n0.564865 0.383623 0.328922 S\n0.550070 0.790121 0.758094 S\n0.205125 0.508999 0.201115 S\n0.991265 0.234659 0.611834 S\n0.498789 0.275861 0.897291 S\n0.626611 0.196050 0.053765 S\n0.195614 0.742343 0.184158 S\n0.373389 0.803950 0.946235 S\n0.396218 0.155219 0.135425 S\n0.765341 0.008735 0.888166 S\n0.616377 0.435135 0.171078 S\n0.724139 0.501211 0.602709 S\n0.768996 0.949069 0.694464 S\n0.175222 0.724608 0.075021 S\n0.008735 0.765341 0.388166 S\n0.736306 0.936516 0.460231 S\n0.127889 0.938044 0.665898 S\n0.501211 0.724139 0.102709 S\n0.155219 0.396218 0.635425 S\n0.943654 0.537306 0.838211 S\n0.263694 0.063484 0.539769 S\n0.085468 0.685234 0.780097 S\n0.803950 0.373389 0.446235 S\n0.523904 0.742377 0.529996 S\n0.980574 0.390543 0.469966 S\n0.449930 0.209879 0.241906 S\n0.275392 0.824778 0.424979 S\n",
"nsites": 136,
"nelements": 4,
"elements": [
"Yb",
"K",
"P",
"S"
],
"chemical_system": "K-P-S-Yb",
"density": 2.4968755784742767,
"density_atomic": 0.03298595305893951,
"volume": 4122.967123520559,
"volume_molar": 18.256682622568466,
"formula_full": "K24 Yb12 P20 S80",
"formula_reduced": "K6Yb3(PS4)5",
"formula_anonymous": "A3B5C6D20",
"energy": -648.4522534,
"energy_per_atom": -4.768031275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -608.2122534,
"band_gap": 0.0057999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1929005,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.298000Z",
"spacegroup": 15
},
{
"id": "mp-1206317",
"created_at": "2022-09-04T14:41:25.024245Z",
"structure_string": "La2 Cd1 Sb3\n1.0\n9.870107 0.000000 0.000000\n0.000000 9.870107 0.000000\n0.000000 0.000000 42.535734\nLa Cd Sb\n2 1 3\ndirect\n0.500000 0.500000 0.243978 La\n0.500000 0.500000 0.756022 La\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 0.691877 Sb\n0.500000 0.500000 0.308123 Sb\n0.500000 0.500000 0.000000 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"La",
"Cd",
"Sb"
],
"chemical_system": "Cd-La-Sb",
"density": 0.3027520052314839,
"density_atomic": 0.001447950107055701,
"volume": 4143.789189118232,
"volume_molar": 415.90802961060416,
"formula_full": "La2 Cd1 Sb3",
"formula_reduced": "La2CdSb3",
"formula_anonymous": "AB2C3",
"energy": -12.452835370000004,
"energy_per_atom": -2.0754725616666674,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.87683537,
"band_gap": 0.0675999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2965305,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.507000Z",
"spacegroup": 123
},
{
"id": "mp-1201409",
"created_at": "2022-09-04T14:47:25.979175Z",
"structure_string": "Cu2 P12 Pd22 O68\n1.0\n13.712267 0.000170 -5.341233\n-3.260168 14.937538 -3.261193\n0.028700 -0.048910 20.263229\nCu P Pd O\n2 12 22 68\ndirect\n0.384347 0.381301 0.306506 Cu\n0.615653 0.618699 0.693494 Cu\n0.114633 0.565859 0.269346 P\n0.885367 0.434141 0.730654 P\n0.259572 0.422282 0.036921 P\n0.740428 0.577718 0.963079 P\n0.677298 0.540894 0.268738 P\n0.322702 0.459106 0.731262 P\n0.645047 0.189099 0.334320 P\n0.354953 0.810901 0.665680 P\n0.226966 0.064233 0.108527 P\n0.773034 0.935767 0.891473 P\n0.092418 0.221377 0.345187 P\n0.907582 0.778623 0.654813 P\n0.266674 0.268372 0.114889 Pd\n0.733326 0.731628 0.885111 Pd\n0.174549 0.388263 0.303636 Pd\n0.825451 0.611737 0.696364 Pd\n0.237765 0.474568 0.188408 Pd\n0.762235 0.525432 0.811592 Pd\n0.447190 0.465983 0.187754 Pd\n0.552810 0.534017 0.812246 Pd\n0.586870 0.366949 0.298305 Pd\n0.413130 0.633051 0.701695 Pd\n0.420696 0.180218 0.242131 Pd\n0.579304 0.819782 0.757869 Pd\n0.215844 0.190067 0.248074 Pd\n0.784156 0.809933 0.751926 Pd\n0.340512 0.582066 0.382842 Pd\n0.659488 0.417934 0.617158 Pd\n0.568276 0.572006 0.381704 Pd\n0.431724 0.427994 0.618296 Pd\n0.550380 0.304674 0.434514 Pd\n0.449620 0.695326 0.565486 Pd\n0.324974 0.315946 0.438080 Pd\n0.675026 0.684054 0.561920 Pd\n0.031347 0.615360 0.257553 O\n0.968653 0.384640 0.742447 O\n0.226019 0.438297 0.962182 O\n0.773981 0.561703 0.037818 O\n0.765372 0.584206 0.257676 O\n0.234628 0.415794 0.742324 O\n0.723613 0.134911 0.340399 O\n0.276387 0.865089 0.659601 O\n0.639837 0.227023 0.410687 O\n0.360163 0.772977 0.589313 O\n0.183431 0.973358 0.054274 O\n0.816569 0.026642 0.945726 O\n0.003996 0.177353 0.355483 O\n0.996004 0.822647 0.644517 O\n0.454162 0.373593 0.446673 O\n0.545838 0.626407 0.553327 O\n0.236633 0.318443 0.029476 O\n0.763367 0.681557 0.970524 O\n0.211625 0.139182 0.066310 O\n0.788375 0.860818 0.933690 O\n0.186929 0.254770 0.419402 O\n0.813071 0.745230 0.580598 O\n0.082016 0.470030 0.277073 O\n0.917984 0.529970 0.722927 O\n0.071053 0.304654 0.314296 O\n0.928947 0.695346 0.685704 O\n0.146743 0.553789 0.202193 O\n0.853257 0.446211 0.797807 O\n0.202848 0.468518 0.082474 O\n0.797152 0.531482 0.917526 O\n0.375248 0.459948 0.081505 O\n0.624752 0.540052 0.918495 O\n0.576981 0.538134 0.202981 O\n0.423019 0.461866 0.797019 O\n0.681610 0.441821 0.272724 O\n0.318390 0.558179 0.727276 O\n0.664295 0.270571 0.303203 O\n0.335705 0.729429 0.696797 O\n0.539217 0.128482 0.280750 O\n0.460783 0.871518 0.719250 O\n0.342327 0.076174 0.154149 O\n0.657673 0.923826 0.845851 O\n0.174662 0.079681 0.164338 O\n0.825338 0.920319 0.835662 O\n0.118422 0.153100 0.288744 O\n0.881578 0.846900 0.711256 O\n0.209353 0.617415 0.340424 O\n0.790647 0.382585 0.659576 O\n0.464157 0.541817 0.414812 O\n0.535843 0.458183 0.585188 O\n0.672313 0.594134 0.341650 O\n0.327687 0.405866 0.658350 O\n0.326392 0.390425 0.182797 O\n0.673608 0.609575 0.817203 O\n0.310497 0.243378 0.211961 O\n0.689503 0.756622 0.788039 O\n0.288296 0.468058 0.295613 O\n0.711704 0.531942 0.704387 O\n0.276302 0.309705 0.328267 O\n0.723698 0.690295 0.671733 O\n0.498700 0.458674 0.294859 O\n0.501300 0.541326 0.705141 O\n0.483981 0.298295 0.324427 O\n0.516019 0.701705 0.675573 O\n0.384469 0.687669 0.463430 O\n0.615531 0.312331 0.536570 O\n0.366632 0.320991 0.539762 O\n0.633368 0.679009 0.460238 O\n",
"nsites": 104,
"nelements": 4,
"elements": [
"Cu",
"P",
"Pd",
"O"
],
"chemical_system": "Cu-O-P-Pd",
"density": 1.5718034395889275,
"density_atomic": 0.0250618780866795,
"volume": 4149.728908595899,
"volume_molar": 24.029088080197766,
"formula_full": "Cu2 P12 Pd22 O68",
"formula_reduced": "CuP6Pd11O34",
"formula_anonymous": "AB6C11D34",
"energy": -659.3066043,
"energy_per_atom": -6.3394865798076925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -612.5906043,
"band_gap": 0.0092999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 29.9997442,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.241000Z",
"spacegroup": 2
},
{
"id": "mp-1097263",
"created_at": "2022-09-04T14:40:04.674921Z",
"structure_string": "Cs2 Rb1 Na1\n1.0\n-9.003587 9.034610 12.769176\n9.003587 -9.034610 12.769176\n9.003587 9.034610 -12.769176\nCs Rb Na\n2 1 1\ndirect\n0.229629 0.000000 0.229629 Cs\n0.770371 0.000000 0.770371 Cs\n0.500000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Na\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cs",
"Rb",
"Na"
],
"chemical_system": "Cs-Na-Rb",
"density": 0.14958377980745732,
"density_atomic": 0.0009627469504032807,
"volume": 4154.778156736262,
"volume_molar": 625.5164721609777,
"formula_full": "Cs2 Rb1 Na1",
"formula_reduced": "Cs2RbNa",
"formula_anonymous": "ABC2",
"energy": -2.04388011,
"energy_per_atom": -0.5109700275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.04388011,
"band_gap": 0.1241000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.9219938,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.887000Z",
"spacegroup": 71
},
{
"id": "mp-1100790",
"created_at": "2022-09-04T14:42:06.906098Z",
"structure_string": "Ca15 Sn25 S65\n1.0\n-7.087626 0.105599 0.000000\n0.000000 0.000000 -15.009609\n0.592500 -39.072743 0.000000\nCa Sn S\n15 25 65\ndirect\n0.497486 0.000000 0.822394 Ca\n0.502514 0.000000 0.177606 Ca\n0.523285 0.667148 0.826135 Ca\n0.523285 0.332852 0.826135 Ca\n0.476715 0.332852 0.173865 Ca\n0.476715 0.667148 0.173865 Ca\n0.071418 0.000000 0.908620 Ca\n0.928582 0.000000 0.091380 Ca\n0.039234 0.657746 0.920615 Ca\n0.039234 0.342254 0.920615 Ca\n0.960766 0.342254 0.079385 Ca\n0.960766 0.657746 0.079385 Ca\n0.500000 0.000000 0.000000 Ca\n0.500000 0.659697 0.000000 Ca\n0.500000 0.340303 0.000000 Ca\n0.659709 0.860439 0.730772 Sn\n0.659709 0.139561 0.730772 Sn\n0.340291 0.139561 0.269228 Sn\n0.340291 0.860439 0.269228 Sn\n0.156407 0.756727 0.726044 Sn\n0.156407 0.243273 0.726044 Sn\n0.843593 0.243273 0.273956 Sn\n0.843593 0.756727 0.273956 Sn\n0.032303 0.500000 0.745840 Sn\n0.967697 0.500000 0.254160 Sn\n0.990237 0.834716 0.827055 Sn\n0.990237 0.165284 0.827055 Sn\n0.009763 0.165284 0.172945 Sn\n0.009763 0.834716 0.172945 Sn\n0.968756 0.500000 0.833026 Sn\n0.031244 0.500000 0.166974 Sn\n0.516802 0.836049 0.911949 Sn\n0.516802 0.163951 0.911949 Sn\n0.483198 0.163951 0.088051 Sn\n0.483198 0.836049 0.088051 Sn\n0.495143 0.500000 0.910621 Sn\n0.504857 0.500000 0.089379 Sn\n-0.000000 0.836712 0.000000 Sn\n-0.000000 0.163288 0.000000 Sn\n-0.000000 0.500000 0.000000 Sn\n0.954010 0.874330 0.701457 S\n0.954010 0.125670 0.701457 S\n0.045990 0.125670 0.298543 S\n0.045990 0.874330 0.298543 S\n0.452039 0.766951 0.695384 S\n0.452039 0.233049 0.695384 S\n0.547961 0.233049 0.304616 S\n0.547961 0.766951 0.304616 S\n0.486681 0.000000 0.740617 S\n0.513319 0.000000 0.259383 S\n0.017310 0.619579 0.703874 S\n0.017310 0.380421 0.703874 S\n0.982690 0.380421 0.296126 S\n0.982690 0.619579 0.296126 S\n0.690718 0.810976 0.789660 S\n0.690718 0.189024 0.789660 S\n0.309282 0.189024 0.210340 S\n0.309282 0.810976 0.210340 S\n0.238544 0.773446 0.785469 S\n0.238544 0.226554 0.785469 S\n0.761456 0.226554 0.214531 S\n0.761456 0.773446 0.214531 S\n0.259212 0.500000 0.794505 S\n0.740788 0.500000 0.205495 S\n0.751030 0.500000 0.779584 S\n0.248970 0.500000 0.220416 S\n0.045894 0.000000 0.802966 S\n0.954106 0.000000 0.197034 S\n0.913078 0.674408 0.849301 S\n0.913078 0.325592 0.849301 S\n0.086922 0.325592 0.150699 S\n0.086922 0.674408 0.150699 S\n0.284581 0.877810 0.861873 S\n0.284581 0.122190 0.861873 S\n0.715419 0.122190 0.138127 S\n0.715419 0.877810 0.138127 S\n0.770238 0.893550 0.872885 S\n0.770238 0.106450 0.872885 S\n0.229762 0.106450 0.127115 S\n0.229762 0.893550 0.127115 S\n0.151550 0.500000 0.888729 S\n0.848450 0.500000 0.111271 S\n0.619744 0.500000 0.852095 S\n0.380256 0.500000 0.147905 S\n0.456830 0.000000 0.929887 S\n0.543170 0.000000 0.070113 S\n0.430319 0.673602 0.898599 S\n0.430319 0.326398 0.898599 S\n0.569681 0.326398 0.101401 S\n0.569681 0.673602 0.101401 S\n0.147175 0.827102 0.942887 S\n0.147175 0.172898 0.942887 S\n0.852825 0.172898 0.057113 S\n0.852825 0.827102 0.057113 S\n0.660339 0.815361 0.970967 S\n0.660339 0.184639 0.970967 S\n0.339661 0.184639 0.029033 S\n0.339661 0.815361 0.029033 S\n0.329688 0.500000 0.968411 S\n0.670312 0.500000 0.031589 S\n0.810756 0.500000 0.940520 S\n0.189244 0.500000 0.059480 S\n-0.000000 0.000000 0.000000 S\n-0.000000 0.659289 0.000000 S\n-0.000000 0.340711 0.000000 S\n",
"nsites": 105,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 2.258880629061822,
"density_atomic": 0.02526639944419625,
"volume": 4155.716774442064,
"volume_molar": 23.83458226131741,
"formula_full": "Ca15 Sn25 S65",
"formula_reduced": "Ca3Sn5S13",
"formula_anonymous": "A3B5C13",
"energy": -506.31229823,
"energy_per_atom": -4.822021887904762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -473.6172982300001,
"band_gap": 0.4285,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005842,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.083000Z",
"spacegroup": 10
}
]
}