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=10409",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=10407",
"results": [
{
"id": "mp-887374",
"created_at": "2022-09-04T14:41:25.378321Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n8.611413 0.000000 0.000000\n-0.673309 8.625282 0.000000\n-3.539628 -3.758637 11.623123\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.995053 0.006210 0.126547 Li\n0.991983 0.004973 0.624620 Li\n0.713994 0.289554 0.376490 Li\n0.500374 0.500776 0.251243 Li\n0.712008 0.287399 0.874464 Li\n0.500000 0.500000 0.500000 Li\n0.287992 0.712601 0.125536 Li\n0.499626 0.499224 0.748757 Li\n0.500000 0.500000 0.000000 Li\n0.286006 0.710446 0.623510 Li\n0.008017 0.995027 0.375380 Li\n0.004947 0.993790 0.873453 Li\n0.942014 0.625204 0.682851 Mn\n0.057986 0.374796 0.317149 Mn\n0.942263 0.622146 0.180836 V\n0.620277 0.942904 0.430351 V\n0.380342 0.057042 0.070726 V\n0.619658 0.942958 0.929274 V\n0.379723 0.057096 0.569649 V\n0.057737 0.377854 0.819164 V\n0.715619 0.287295 0.125082 P\n0.860806 0.663415 0.433034 P\n0.661451 0.862899 0.181818 P\n0.715950 0.287723 0.625208 P\n0.862851 0.661252 0.931002 P\n0.661382 0.866701 0.682523 P\n0.338618 0.133299 0.317477 P\n0.137149 0.338748 0.068998 P\n0.284050 0.712277 0.374792 P\n0.338549 0.137101 0.818182 P\n0.139194 0.336585 0.566966 P\n0.284381 0.712705 0.874918 P\n0.989096 0.659946 0.044805 O\n0.946011 0.611755 0.337679 O\n0.743736 0.171303 0.017850 O\n0.986607 0.661610 0.548223 O\n0.830472 0.263635 0.236797 O\n0.845005 0.842869 0.195247 O\n0.735854 0.461665 0.113585 O\n0.840395 0.847063 0.450057 O\n0.950286 0.598976 0.835293 O\n0.742439 0.172630 0.516644 O\n0.828426 0.258074 0.734400 O\n0.846025 0.854828 0.698152 O\n0.702370 0.544301 0.398472 O\n0.600891 0.949811 0.086531 O\n0.661367 0.987592 0.295769 O\n0.540209 0.262346 0.135554 O\n0.740957 0.463498 0.615533 O\n0.543673 0.704061 0.147583 O\n0.843045 0.843744 0.944399 O\n0.702934 0.544748 0.896993 O\n0.597735 0.951624 0.586569 O\n0.453266 0.293809 0.351138 O\n0.656968 0.990395 0.796250 O\n0.539132 0.265774 0.633998 O\n0.460868 0.734226 0.366002 O\n0.343032 0.009605 0.203750 O\n0.546734 0.706191 0.648862 O\n0.402265 0.048376 0.413431 O\n0.297066 0.455252 0.103007 O\n0.156955 0.156256 0.055601 O\n0.456327 0.295939 0.852417 O\n0.259043 0.536502 0.384467 O\n0.459791 0.737654 0.864446 O\n0.338633 0.012408 0.704231 O\n0.399109 0.050189 0.913469 O\n0.297630 0.455699 0.601528 O\n0.153975 0.145172 0.301848 O\n0.171574 0.741926 0.265600 O\n0.257561 0.827370 0.483356 O\n0.049714 0.401024 0.164707 O\n0.159605 0.152937 0.549943 O\n0.264146 0.538335 0.886415 O\n0.154995 0.157131 0.804753 O\n0.169528 0.736365 0.763203 O\n0.013393 0.338390 0.451777 O\n0.256264 0.828697 0.982150 O\n0.053989 0.388245 0.662321 O\n0.010904 0.340054 0.955195 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.1515046088032124,
"density_atomic": 0.09266578986381221,
"volume": 863.3175211431673,
"volume_molar": 6.498774541123038,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -610.2561102699999,
"energy_per_atom": -7.628201378374999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -563.74411027,
"band_gap": 0.8588,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.472000Z",
"spacegroup": 2
},
{
"id": "mp-1096681",
"created_at": "2022-09-04T14:46:20.912388Z",
"structure_string": "Cd1 Sb1 Rh2\n1.0\n-5.134021 5.428849 7.743852\n5.134021 -5.428849 7.743852\n5.134021 5.428849 -7.743852\nCd Sb Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Sb\n0.000000 0.268943 0.268943 Rh\n0.000000 0.731057 0.731057 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cd",
"Sb",
"Rh"
],
"chemical_system": "Cd-Rh-Sb",
"density": 0.8462556252163537,
"density_atomic": 0.004633162716434627,
"volume": 863.3411440119102,
"volume_molar": 129.97904732847886,
"formula_full": "Cd1 Sb1 Rh2",
"formula_reduced": "CdSbRh2",
"formula_anonymous": "ABC2",
"energy": -12.02648318,
"energy_per_atom": -3.006620795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.02648318,
"band_gap": 0.0660000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000467,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.893000Z",
"spacegroup": 71
},
{
"id": "mp-1097411",
"created_at": "2022-09-04T14:43:34.127954Z",
"structure_string": "Ga1 Sn1 Ru2\n1.0\n-4.986511 5.526028 7.832858\n4.986511 -5.526028 7.832858\n4.986511 5.526028 -7.832858\nGa Sn Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Sn\n0.000000 0.246131 0.246131 Ru\n0.000000 0.753869 0.753869 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ga",
"Sn",
"Ru"
],
"chemical_system": "Ga-Ru-Sn",
"density": 0.7512097357034585,
"density_atomic": 0.0046330809044680355,
"volume": 863.3563890806424,
"volume_molar": 129.98134252722392,
"formula_full": "Ga1 Sn1 Ru2",
"formula_reduced": "GaSnRu2",
"formula_anonymous": "ABC2",
"energy": -15.18011943,
"energy_per_atom": -3.7950298575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.18011943,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.2398016,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.765000Z",
"spacegroup": 71
},
{
"id": "mp-777491",
"created_at": "2022-09-04T14:46:37.535373Z",
"structure_string": "Li9 V6 P12 H6 O48\n1.0\n-7.884948 0.000000 0.000000\n-0.002974 -8.074676 0.000000\n2.402043 0.058010 13.560442\nLi V P H O\n9 6 12 6 48\ndirect\n0.976162 0.132309 0.820106 Li\n0.695383 0.866862 0.851859 Li\n0.199302 0.631156 0.848507 Li\n0.856356 0.632056 0.512898 Li\n0.635186 0.130531 0.485465 Li\n0.137670 0.364811 0.481761 Li\n0.805016 0.367293 0.148160 Li\n0.524831 0.632875 0.180757 Li\n0.300318 0.131697 0.151812 Li\n0.821451 0.496295 0.834063 V\n0.335764 0.003713 0.831476 V\n0.496647 0.502632 0.501571 V\n0.011784 0.994630 0.499281 V\n0.677645 0.997180 0.165845 V\n0.164036 0.505109 0.168710 V\n0.725516 0.151903 0.955047 P\n0.214933 0.348085 0.955085 P\n0.946008 0.842617 0.710438 P\n0.886775 0.342798 0.622945 P\n0.444513 0.649123 0.712241 P\n0.389279 0.148993 0.621121 P\n0.617381 0.846905 0.377736 P\n0.553180 0.344011 0.289166 P\n0.108817 0.651155 0.377583 P\n0.055915 0.149094 0.287165 P\n0.774868 0.652212 0.045024 P\n0.284675 0.848067 0.044997 P\n0.474042 0.489925 0.990859 H\n0.676423 0.989580 0.670749 H\n0.156530 0.489673 0.662467 H\n0.819527 0.490291 0.327934 H\n0.354943 0.988134 0.341343 H\n0.025989 0.989711 0.009191 H\n0.883632 0.053890 0.935891 O\n0.784185 0.671637 0.932735 O\n0.728276 0.327408 0.910582 O\n0.567400 0.051002 0.906587 O\n0.372829 0.451896 0.935616 O\n0.949367 0.674875 0.764431 O\n0.286800 0.827899 0.933891 O\n0.881536 0.321930 0.734456 O\n0.210429 0.181636 0.902382 O\n0.780288 0.937882 0.728120 O\n0.056419 0.454278 0.905273 O\n0.612073 0.546035 0.762252 O\n0.459790 0.815786 0.767242 O\n0.950831 0.821744 0.598868 O\n0.372833 0.166743 0.729700 O\n0.280137 0.560185 0.727801 O\n0.883725 0.174785 0.568975 O\n0.097185 0.951291 0.759310 O\n0.736050 0.451950 0.574126 O\n0.553305 0.059476 0.605290 O\n0.462202 0.667161 0.603888 O\n0.374046 0.315273 0.566402 O\n0.948122 0.553285 0.396364 O\n0.220735 0.047296 0.570712 O\n0.775279 0.952791 0.428079 O\n0.052634 0.437772 0.605373 O\n0.621629 0.679669 0.429406 O\n0.552445 0.324708 0.400227 O\n0.459178 0.950307 0.395765 O\n0.264281 0.548162 0.429587 O\n0.886842 0.048891 0.240948 O\n0.104434 0.825213 0.425042 O\n0.718232 0.440125 0.270101 O\n0.623565 0.824897 0.266080 O\n0.043575 0.170218 0.398937 O\n0.549485 0.176825 0.234151 O\n0.401479 0.452777 0.240615 O\n0.932331 0.550130 0.093178 O\n0.217592 0.059652 0.271427 O\n0.772857 0.827995 0.089971 O\n0.120805 0.669384 0.268159 O\n0.717156 0.171199 0.067604 O\n0.039965 0.317759 0.234726 O\n0.616180 0.555067 0.063842 O\n0.444053 0.953777 0.095010 O\n0.289675 0.681874 0.097805 O\n0.212270 0.327874 0.066257 O\n0.126984 0.952106 0.064589 O\n",
"nsites": 81,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.9115625266695604,
"density_atomic": 0.09381822990024552,
"volume": 863.3716505430255,
"volume_molar": 6.418945194769913,
"formula_full": "Li9 V6 P12 H6 O48",
"formula_reduced": "Li3V2P4(HO8)2",
"formula_anonymous": "A2B2C3D4E16",
"energy": -600.0378304100001,
"energy_per_atom": -7.407874449506174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -556.86183041,
"band_gap": 0.9151,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9978388,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.004000Z",
"spacegroup": 1
},
{
"id": "mp-761204",
"created_at": "2022-09-04T14:41:15.637795Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n6.363857 0.000000 0.000000\n2.374638 8.294922 0.000000\n1.615349 2.757135 16.355712\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.753739 0.993068 0.997244 Li\n0.253072 0.996107 0.496471 Li\n0.393867 0.712013 0.856024 Li\n0.895339 0.713166 0.355870 Li\n0.750940 0.500465 0.749718 Li\n0.248837 0.500849 0.749708 Li\n0.750374 0.499512 0.250288 Li\n0.248762 0.499790 0.250520 Li\n0.106181 0.289309 0.642781 Li\n0.607113 0.286893 0.144436 Li\n0.748868 0.006278 0.501856 Li\n0.246078 0.006196 0.003722 Li\n0.395892 0.376057 0.471496 Mn\n0.056314 0.056925 0.311999 Mn\n0.950183 0.943361 0.689828 V\n0.452645 0.941056 0.188714 V\n0.611383 0.623348 0.528955 V\n0.887914 0.379504 0.971615 V\n0.112457 0.619954 0.028713 V\n0.548064 0.057183 0.810110 V\n0.893163 0.713633 0.856880 P\n0.467079 0.862766 0.669482 P\n0.968914 0.861329 0.167865 P\n0.393053 0.714050 0.357275 P\n0.067243 0.664323 0.569425 P\n0.568217 0.661184 0.068525 P\n0.432011 0.338574 0.931331 P\n0.932359 0.340166 0.433003 P\n0.606977 0.287864 0.642393 P\n0.032335 0.137338 0.830750 P\n0.535679 0.134101 0.329903 P\n0.107417 0.283422 0.143729 P\n0.626020 0.950549 0.699722 O\n0.238556 0.988249 0.670063 O\n0.662163 0.828338 0.870462 O\n0.999155 0.736798 0.768934 O\n0.740573 0.987326 0.169564 O\n0.530119 0.843489 0.577923 O\n0.053859 0.740331 0.914040 O\n0.019927 0.848522 0.579916 O\n0.476332 0.704163 0.728233 O\n0.134253 0.945740 0.193763 O\n0.904022 0.660631 0.506292 O\n0.862833 0.537807 0.868509 O\n0.551631 0.744113 0.413960 O\n0.158477 0.829757 0.368907 O\n0.529604 0.844654 0.077994 O\n0.976445 0.703448 0.227340 O\n0.499256 0.734523 0.269358 O\n0.024357 0.840773 0.075538 O\n0.300690 0.612826 0.527053 O\n0.443615 0.455495 0.851871 O\n0.637458 0.462894 0.631895 O\n0.596974 0.339844 0.994111 O\n0.055949 0.544841 0.648257 O\n0.801402 0.600785 0.024879 O\n0.198870 0.398923 0.975054 O\n0.943341 0.454436 0.352663 O\n0.402900 0.660231 0.005727 O\n0.358645 0.538634 0.370331 O\n0.555990 0.544079 0.147857 O\n0.696897 0.404994 0.476336 O\n0.969916 0.156936 0.922533 O\n0.499856 0.262695 0.730208 O\n0.023741 0.295735 0.772093 O\n0.470739 0.155099 0.921355 O\n0.836550 0.172298 0.628559 O\n0.441826 0.262843 0.585284 O\n0.134167 0.460292 0.132247 O\n0.101371 0.341266 0.494767 O\n0.872712 0.050122 0.800638 O\n0.522784 0.295150 0.272845 O\n0.963858 0.156687 0.426877 O\n0.947136 0.257331 0.085930 O\n0.469018 0.146413 0.421655 O\n0.260831 0.011440 0.830188 O\n0.999856 0.259132 0.231821 O\n0.339264 0.171362 0.129004 O\n0.767233 0.011212 0.329160 O\n0.376355 0.047017 0.297651 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.1512751751006522,
"density_atomic": 0.09265904367178392,
"volume": 863.3803763761617,
"volume_molar": 6.499247694948781,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -610.10544181,
"energy_per_atom": -7.626318022625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -563.59344181,
"band_gap": 0.4121999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.999802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.896000Z",
"spacegroup": 1
},
{
"id": "mp-1198267",
"created_at": "2022-09-04T14:46:21.298973Z",
"structure_string": "Pr4 S6 O40\n1.0\n3.336739 6.752816 0.000000\n-3.336739 6.752816 0.000000\n0.000000 3.711962 19.158857\nPr S O\n4 6 40\ndirect\n0.809833 0.784438 0.881976 Pr\n0.784438 0.809833 0.381976 Pr\n0.075702 0.110885 0.104022 Pr\n0.110885 0.075702 0.604022 Pr\n0.274115 0.654039 0.754689 S\n0.654039 0.274115 0.254689 S\n0.163114 0.153379 0.914495 S\n0.153379 0.163114 0.414495 S\n0.704040 0.764690 0.081114 S\n0.764690 0.704040 0.581114 S\n0.137203 0.048725 0.984375 O\n0.048725 0.137203 0.484375 O\n0.075549 0.118205 0.859774 O\n0.118205 0.075549 0.359774 O\n0.044552 0.395597 0.922329 O\n0.395597 0.044552 0.422329 O\n0.405340 0.047842 0.894434 O\n0.047842 0.405340 0.394434 O\n0.740524 0.813739 0.004976 O\n0.813739 0.740524 0.504976 O\n0.751117 0.875807 0.122320 O\n0.875807 0.751117 0.622320 O\n0.460081 0.859787 0.098478 O\n0.859787 0.460081 0.598478 O\n0.839114 0.517004 0.096541 O\n0.517004 0.839114 0.596541 O\n0.472804 0.464172 0.723247 O\n0.464172 0.472804 0.223247 O\n0.204055 0.876419 0.722894 O\n0.876419 0.204055 0.222894 O\n0.084373 0.645307 0.778663 O\n0.645307 0.084373 0.278663 O\n0.367481 0.631845 0.839878 O\n0.631845 0.367481 0.339878 O\n0.249154 0.295006 0.158106 O\n0.295006 0.249154 0.658106 O\n0.305694 0.384735 0.109740 O\n0.384735 0.305694 0.609740 O\n0.069327 0.806154 0.147855 O\n0.806154 0.069327 0.647855 O\n0.218764 0.668328 0.892368 O\n0.668328 0.218764 0.392368 O\n0.659552 0.344889 0.019974 O\n0.344889 0.659552 0.519974 O\n0.753906 0.653398 0.291721 O\n0.653398 0.753906 0.791721 O\n0.774681 0.126374 0.887685 O\n0.126374 0.774681 0.387685 O\n0.575612 0.519051 0.980928 O\n0.519051 0.575612 0.480928 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Pr",
"S",
"O"
],
"chemical_system": "O-Pr-S",
"density": 2.6848913316239025,
"density_atomic": 0.05791129265619476,
"volume": 863.3894652781768,
"volume_molar": 10.398905781212626,
"formula_full": "Pr4 S6 O40",
"formula_reduced": "Pr2S3O20",
"formula_anonymous": "A2B3C20",
"energy": -298.39480402,
"energy_per_atom": -5.967896080399999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.95480402,
"band_gap": 0.0431,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0064755,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.368000Z",
"spacegroup": 9
},
{
"id": "mp-1207419",
"created_at": "2022-09-04T14:43:11.970518Z",
"structure_string": "Zr12 Bi20\n1.0\n7.067837 0.000000 0.000000\n0.000000 7.067837 0.000000\n0.000000 0.000000 17.285293\nZr Bi\n12 20\ndirect\n0.000000 0.500000 0.587675 Zr\n0.500000 0.000000 0.412325 Zr\n0.500000 0.000000 0.087675 Zr\n0.000000 0.500000 0.912325 Zr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.324870 Zr\n0.000000 0.000000 0.675130 Zr\n0.500000 0.500000 0.824870 Zr\n0.500000 0.500000 0.175130 Zr\n0.000000 0.500000 0.250000 Zr\n0.500000 0.000000 0.750000 Zr\n0.341416 0.305754 0.651643 Bi\n0.658584 0.694246 0.651643 Bi\n0.305754 0.658584 0.348357 Bi\n0.841416 0.194246 0.151643 Bi\n0.694246 0.341416 0.348357 Bi\n0.158584 0.805754 0.151643 Bi\n0.805754 0.841416 0.848357 Bi\n0.194246 0.158584 0.848357 Bi\n0.329414 0.170586 0.250000 Bi\n0.670586 0.829414 0.250000 Bi\n0.170586 0.670586 0.750000 Bi\n0.829414 0.329414 0.750000 Bi\n0.230640 0.345074 0.051915 Bi\n0.769360 0.654926 0.051915 Bi\n0.345074 0.769360 0.948085 Bi\n0.730640 0.154926 0.551915 Bi\n0.654926 0.230640 0.948085 Bi\n0.269360 0.845074 0.551915 Bi\n0.845074 0.730640 0.448085 Bi\n0.154926 0.269360 0.448085 Bi\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Zr",
"Bi"
],
"chemical_system": "Bi-Zr",
"density": 10.142938701394487,
"density_atomic": 0.03705955348790916,
"volume": 863.4750553710837,
"volume_molar": 16.249901019354564,
"formula_full": "Zr12 Bi20",
"formula_reduced": "Zr3Bi5",
"formula_anonymous": "A3B5",
"energy": -189.86527525,
"energy_per_atom": -5.9332898515625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.86527525,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.59e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.806000Z",
"spacegroup": 118
},
{
"id": "mp-758819",
"created_at": "2022-09-04T14:42:01.486598Z",
"structure_string": "Li12 V8 P8 O32 F12\n1.0\n8.922930 0.000000 0.000000\n0.000000 9.210067 0.000000\n0.000000 0.000000 10.507159\nLi V P O F\n12 8 8 32 12\ndirect\n0.036920 0.282345 0.500000 Li\n0.062081 0.814199 0.000000 Li\n0.230967 0.492834 0.000000 Li\n0.269033 0.992834 0.500000 Li\n0.437919 0.314199 0.500000 Li\n0.463080 0.782345 0.000000 Li\n0.536920 0.217655 0.000000 Li\n0.562081 0.685801 0.500000 Li\n0.730967 0.007166 0.500000 Li\n0.769033 0.507166 0.000000 Li\n0.937919 0.185801 0.000000 Li\n0.963080 0.717655 0.500000 Li\n0.250976 0.248983 0.185344 V\n0.250976 0.248983 0.814656 V\n0.249024 0.748983 0.314656 V\n0.249024 0.748983 0.685344 V\n0.750976 0.251017 0.314656 V\n0.750976 0.251017 0.685344 V\n0.749024 0.751017 0.814656 V\n0.749024 0.751017 0.185344 V\n0.000000 0.000000 0.274623 P\n0.000000 0.500000 0.263660 P\n0.000000 0.000000 0.725377 P\n0.000000 0.500000 0.736340 P\n0.500000 0.500000 0.225377 P\n0.500000 0.000000 0.236340 P\n0.500000 0.000000 0.763660 P\n0.500000 0.500000 0.774623 P\n0.076532 0.613071 0.647571 O\n0.076532 0.613071 0.352429 O\n0.090956 0.099444 0.816457 O\n0.090956 0.099444 0.183543 O\n0.098532 0.906819 0.636449 O\n0.098532 0.906819 0.363551 O\n0.113631 0.423583 0.823908 O\n0.113631 0.423583 0.176092 O\n0.386369 0.923583 0.676092 O\n0.386369 0.923583 0.323908 O\n0.401468 0.406819 0.136449 O\n0.401468 0.406819 0.863551 O\n0.409044 0.599444 0.683543 O\n0.409044 0.599444 0.316457 O\n0.423468 0.113071 0.852429 O\n0.423468 0.113071 0.147571 O\n0.576532 0.886929 0.147571 O\n0.576532 0.886929 0.852429 O\n0.590956 0.400556 0.683543 O\n0.590956 0.400556 0.316457 O\n0.598532 0.593181 0.863551 O\n0.598532 0.593181 0.136449 O\n0.613631 0.076417 0.676092 O\n0.613631 0.076417 0.323908 O\n0.886369 0.576417 0.176092 O\n0.886369 0.576417 0.823908 O\n0.901468 0.093181 0.636449 O\n0.901468 0.093181 0.363551 O\n0.909044 0.900556 0.183543 O\n0.909044 0.900556 0.816457 O\n0.923468 0.386929 0.647571 O\n0.923468 0.386929 0.352429 O\n0.277294 0.247338 0.375930 F\n0.277294 0.247338 0.624070 F\n0.199181 0.250798 0.000000 F\n0.300819 0.750798 0.500000 F\n0.222706 0.747338 0.875930 F\n0.222706 0.747338 0.124070 F\n0.777294 0.252662 0.875930 F\n0.777294 0.252662 0.124070 F\n0.699181 0.249202 0.500000 F\n0.800819 0.749202 0.000000 F\n0.722706 0.752662 0.624070 F\n0.722706 0.752662 0.375930 F\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-O-P-V",
"density": 2.8433943241299255,
"density_atomic": 0.08338288485203826,
"volume": 863.4865551577278,
"volume_molar": 7.222274416010196,
"formula_full": "Li12 V8 P8 O32 F12",
"formula_reduced": "Li3V2P2O8F3",
"formula_anonymous": "A2B2C3D3E8",
"energy": -522.81048421,
"energy_per_atom": -7.261256725138889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -481.68248421,
"band_gap": 1.9919,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0007022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.977000Z",
"spacegroup": 58
},
{
"id": "mp-30005",
"created_at": "2022-09-04T14:40:35.615863Z",
"structure_string": "Rb12 Br8 O2\n1.0\n6.787923 -6.680538 0.000000\n6.787923 6.680538 0.000000\n0.213072 0.000000 9.521559\nRb Br O\n12 8 2\ndirect\n0.057673 0.929896 0.725062 Rb\n0.929896 0.725062 0.057673 Rb\n0.725062 0.057673 0.929896 Rb\n0.570104 0.442327 0.774938 Rb\n0.774938 0.570104 0.442327 Rb\n0.442327 0.774938 0.570104 Rb\n0.070104 0.274938 0.942327 Rb\n0.942327 0.070104 0.274938 Rb\n0.274938 0.942327 0.070104 Rb\n0.429896 0.557673 0.225062 Rb\n0.225062 0.429896 0.557673 Rb\n0.557673 0.225062 0.429896 Rb\n0.750000 0.750000 0.750000 Br\n0.250000 0.250000 0.250000 Br\n0.750000 0.379021 0.120979 Br\n0.120979 0.750000 0.379021 Br\n0.379021 0.120979 0.750000 Br\n0.250000 0.620979 0.879021 Br\n0.879021 0.250000 0.620979 Br\n0.620979 0.879021 0.250000 Br\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Rb",
"Br",
"O"
],
"chemical_system": "Br-O-Rb",
"density": 3.2629071275943464,
"density_atomic": 0.025476295431175706,
"volume": 863.5478442865867,
"volume_molar": 23.63821214221994,
"formula_full": "Rb12 Br8 O2",
"formula_reduced": "Rb6Br4O",
"formula_anonymous": "AB4C6",
"energy": -74.48888026,
"energy_per_atom": -3.3858581936363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.84288026,
"band_gap": 1.5308000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003224,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.707000Z",
"spacegroup": 167
},
{
"id": "mp-1042632",
"created_at": "2022-09-04T14:45:33.266962Z",
"structure_string": "Mg8 Mn8 Bi8 O40\n1.0\n5.267841 0.000000 0.000000\n0.000000 10.726382 0.000000\n0.000000 0.000000 15.282962\nMg Mn Bi O\n8 8 8 40\ndirect\n0.493709 0.357258 0.547790 Mg\n0.993709 0.142742 0.547790 Mg\n0.993709 0.642742 0.952210 Mg\n0.006291 0.357258 0.047790 Mg\n0.506291 0.142742 0.047790 Mg\n0.006291 0.857258 0.452210 Mg\n0.506291 0.642742 0.452210 Mg\n0.493709 0.857258 0.952210 Mg\n0.978363 0.399545 0.407576 Mn\n0.521637 0.899545 0.592424 Mn\n0.021637 0.600455 0.592424 Mn\n0.478363 0.100455 0.407576 Mn\n0.021637 0.100455 0.907576 Mn\n0.978363 0.899545 0.092424 Mn\n0.521637 0.399545 0.907576 Mn\n0.478363 0.600455 0.092424 Mn\n0.971518 0.855577 0.772252 Bi\n0.028482 0.144423 0.227748 Bi\n0.528482 0.355577 0.227748 Bi\n0.028482 0.644423 0.272252 Bi\n0.471518 0.144423 0.727748 Bi\n0.471518 0.644423 0.772252 Bi\n0.528482 0.855577 0.272252 Bi\n0.971518 0.355577 0.727748 Bi\n0.939075 0.335330 0.303150 O\n0.309435 0.043228 0.941180 O\n0.190565 0.543228 0.058820 O\n0.267375 0.772710 0.854920 O\n0.232625 0.272710 0.145080 O\n0.939075 0.835330 0.196850 O\n0.232625 0.772710 0.354920 O\n0.560925 0.835330 0.696850 O\n0.309435 0.543228 0.558820 O\n0.060925 0.664670 0.696850 O\n0.560925 0.335330 0.803150 O\n0.639768 0.193124 0.478854 O\n0.809435 0.956772 0.558820 O\n0.732625 0.727290 0.354920 O\n0.183921 0.023352 0.118268 O\n0.809435 0.456772 0.941180 O\n0.060925 0.164670 0.803150 O\n0.767375 0.227290 0.645080 O\n0.139768 0.806876 0.021146 O\n0.190565 0.043228 0.441180 O\n0.360232 0.806876 0.521146 O\n0.816079 0.976648 0.881732 O\n0.732625 0.227290 0.145080 O\n0.683921 0.976648 0.381732 O\n0.360232 0.306876 0.978854 O\n0.139768 0.306876 0.478854 O\n0.690565 0.456772 0.441180 O\n0.690565 0.956772 0.058820 O\n0.683921 0.476648 0.118268 O\n0.860232 0.693124 0.521146 O\n0.860232 0.193124 0.978854 O\n0.639768 0.693124 0.021146 O\n0.816079 0.476648 0.618268 O\n0.767375 0.727290 0.854920 O\n0.267375 0.272710 0.645080 O\n0.183921 0.523352 0.381732 O\n0.316079 0.523352 0.881732 O\n0.439075 0.164670 0.303150 O\n0.316079 0.023352 0.618268 O\n0.439075 0.664670 0.196850 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-Mn-O",
"density": 5.664395017547392,
"density_atomic": 0.07411165695093627,
"volume": 863.5618556250815,
"volume_molar": 8.125767264907873,
"formula_full": "Mg8 Mn8 Bi8 O40",
"formula_reduced": "MgMnBiO5",
"formula_anonymous": "ABCD5",
"energy": -434.20798634,
"energy_per_atom": -6.7844997865625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -393.38398634,
"band_gap": 1.1278000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0042912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.481000Z",
"spacegroup": 61
},
{
"id": "mp-1180986",
"created_at": "2022-09-04T14:46:16.925278Z",
"structure_string": "K4 Zn2 H24 S4 O28\n1.0\n12.261613 0.000000 0.000000\n0.000000 7.956418 0.000000\n0.000000 3.646543 8.852140\nK Zn H S O\n4 2 24 4 28\ndirect\n0.681146 0.354683 0.837971 K\n0.181146 0.645317 0.662029 K\n0.318854 0.645317 0.162029 K\n0.818854 0.354683 0.337971 K\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.138003 0.138379 0.755861 H\n0.203943 0.301388 0.967807 H\n0.638003 0.861621 0.744139 H\n0.896183 0.965188 0.643343 H\n0.964473 0.640896 0.852752 H\n0.396183 0.034812 0.856657 H\n0.019325 0.555009 0.142257 H\n0.535527 0.640896 0.352752 H\n0.480675 0.555009 0.642257 H\n0.035527 0.359104 0.147248 H\n0.780825 0.051777 0.617608 H\n0.719175 0.051777 0.117608 H\n0.703943 0.698612 0.532193 H\n0.519325 0.444991 0.357743 H\n0.361997 0.138379 0.255861 H\n0.980675 0.444991 0.857743 H\n0.103817 0.034812 0.356657 H\n0.603817 0.965188 0.143343 H\n0.219175 0.948223 0.382392 H\n0.464473 0.359104 0.647248 H\n0.296057 0.301388 0.467807 H\n0.861997 0.861621 0.244139 H\n0.796057 0.698612 0.032193 H\n0.280825 0.948223 0.882392 H\n0.120358 0.323381 0.512322 S\n0.379642 0.323381 0.012322 S\n0.879642 0.676619 0.487678 S\n0.620358 0.676619 0.987678 S\n0.971608 0.572584 0.785869 O\n0.140833 0.919841 0.375377 O\n0.028392 0.427416 0.214131 O\n0.500071 0.760385 0.480386 O\n0.388215 0.779664 0.421155 O\n0.872192 0.726073 0.304739 O\n0.127808 0.273927 0.695261 O\n0.627808 0.726073 0.804739 O\n0.640833 0.080159 0.124623 O\n0.854628 0.039859 0.087286 O\n0.859167 0.080159 0.624623 O\n0.354628 0.960141 0.412714 O\n0.611785 0.220336 0.578845 O\n0.471608 0.427416 0.714131 O\n0.359167 0.919841 0.875377 O\n0.000071 0.239615 0.019614 O\n0.254033 0.402972 0.952823 O\n0.999929 0.760385 0.980386 O\n0.754033 0.597028 0.547177 O\n0.372192 0.273927 0.195261 O\n0.245967 0.402972 0.452822 O\n0.528392 0.572584 0.285869 O\n0.145372 0.960141 0.912714 O\n0.745967 0.597028 0.047177 O\n0.111785 0.779664 0.921155 O\n0.645372 0.039859 0.587286 O\n0.499929 0.239615 0.519614 O\n0.888215 0.220336 0.078845 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"K",
"Zn",
"H",
"S",
"O"
],
"chemical_system": "H-K-O-S-Zn",
"density": 1.7067696794148064,
"density_atomic": 0.07179235828580137,
"volume": 863.6016629121091,
"volume_molar": 8.388275442946439,
"formula_full": "K4 Zn2 H24 S4 O28",
"formula_reduced": "K2ZnH12(SO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -312.72157629,
"energy_per_atom": -5.043896391774193,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -293.48557629,
"band_gap": 2.6945,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00083,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.651000Z",
"spacegroup": 14
},
{
"id": "mp-1203796",
"created_at": "2022-09-04T14:45:13.634349Z",
"structure_string": "K4 Ru4 N16 O32\n1.0\n10.417126 0.000000 0.000000\n0.000000 8.769761 0.000000\n0.000000 2.612181 9.453223\nK Ru N O\n4 4 16 32\ndirect\n0.163826 0.245621 0.418953 K\n0.663826 0.754379 0.081047 K\n0.836174 0.754379 0.581047 K\n0.336174 0.245621 0.918953 K\n0.931333 0.156341 0.931298 Ru\n0.431333 0.843659 0.568702 Ru\n0.068667 0.843659 0.068702 Ru\n0.568667 0.156341 0.431298 Ru\n0.782930 0.258472 0.936571 N\n0.282930 0.741528 0.563429 N\n0.217070 0.741528 0.063429 N\n0.717070 0.258472 0.436571 N\n0.849382 0.049250 0.775972 N\n0.349382 0.950750 0.724028 N\n0.150618 0.950750 0.224028 N\n0.650618 0.049250 0.275972 N\n0.017476 0.276569 0.073610 N\n0.517476 0.723431 0.426390 N\n0.982524 0.723431 0.926390 N\n0.482524 0.276569 0.573610 N\n0.994750 0.342164 0.752059 N\n0.494750 0.657836 0.747941 N\n0.005250 0.657836 0.247941 N\n0.505250 0.342164 0.252059 N\n0.095670 0.047879 0.927181 O\n0.595670 0.952121 0.572819 O\n0.904330 0.952121 0.072819 O\n0.404330 0.047879 0.427181 O\n0.690548 0.332779 0.934187 O\n0.190548 0.667221 0.565813 O\n0.309452 0.667221 0.065813 O\n0.809452 0.332779 0.434187 O\n0.744528 0.983653 0.810820 O\n0.244528 0.016347 0.689180 O\n0.255472 0.016347 0.189180 O\n0.755472 0.983653 0.310820 O\n0.903880 0.051494 0.662764 O\n0.403880 0.948506 0.837236 O\n0.096120 0.948506 0.337236 O\n0.596120 0.051494 0.162764 O\n0.123960 0.342041 0.049800 O\n0.623960 0.657959 0.450200 O\n0.876040 0.657959 0.950200 O\n0.376040 0.342041 0.549800 O\n0.955015 0.272046 0.182433 O\n0.455015 0.727954 0.317567 O\n0.044985 0.727954 0.817567 O\n0.544985 0.272046 0.682433 O\n0.915970 0.442410 0.687099 O\n0.415970 0.557590 0.812901 O\n0.084030 0.557590 0.312901 O\n0.584030 0.442410 0.187099 O\n0.107928 0.340712 0.712683 O\n0.607928 0.659288 0.787317 O\n0.892072 0.659288 0.287317 O\n0.392072 0.340712 0.212683 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"K",
"Ru",
"N",
"O"
],
"chemical_system": "K-N-O-Ru",
"density": 2.49340902535483,
"density_atomic": 0.06484439595935598,
"volume": 863.6058547773413,
"volume_molar": 9.287064318980836,
"formula_full": "K4 Ru4 N16 O32",
"formula_reduced": "KRu(NO2)4",
"formula_anonymous": "ABC4D8",
"energy": -385.2785942,
"energy_per_atom": -6.879974896428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -363.2945942,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9972636,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.932000Z",
"spacegroup": 14
}
]
}