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=formation_energy&page=108",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=106",
"results": [
{
"id": "mp-686087",
"created_at": "2022-09-04T14:40:57.941809Z",
"structure_string": "Li9 Nb48 Cl120\n1.0\n17.156129 0.015961 -6.075478\n-8.554104 14.813155 -6.046733\n-0.009026 0.019514 18.200851\nLi Nb Cl\n9 48 120\ndirect\n0.249699 0.414127 0.163926 Li\n0.585625 0.249848 0.835515 Li\n0.413360 0.163574 0.249497 Li\n0.807664 0.750895 0.558117 Li\n0.943565 0.750624 0.693841 Li\n0.750296 0.192725 0.443061 Li\n0.807323 0.556913 0.249509 Li\n0.943343 0.693085 0.249843 Li\n0.749948 0.056911 0.306789 Li\n0.025515 0.482813 0.891999 Nb\n0.109880 0.976882 0.518942 Nb\n0.020184 0.475543 0.609831 Nb\n0.109859 0.633122 0.590924 Nb\n0.091503 0.457225 0.483943 Nb\n0.392033 0.908948 0.866255 Nb\n0.091521 0.134472 0.607739 Nb\n0.020444 0.044640 0.410350 Nb\n0.390998 0.980651 0.523812 Nb\n0.132298 0.608730 0.089501 Nb\n0.041907 0.411701 0.016306 Nb\n0.366510 0.410218 0.890887 Nb\n0.589454 0.980671 0.956422 Nb\n0.024088 0.042377 0.132901 Nb\n0.041214 0.130321 0.025548 Nb\n0.408878 0.890960 0.367100 Nb\n0.516132 0.908678 0.542087 Nb\n0.366797 0.457684 0.476408 Nb\n0.522142 0.393526 0.981217 Nb\n0.540937 0.517821 0.908562 Nb\n0.129533 0.023890 0.042279 Nb\n0.522606 0.632639 0.542815 Nb\n0.542067 0.525644 0.633606 Nb\n0.516574 0.104441 0.974068 Nb\n0.481002 0.890044 0.022170 Nb\n0.458445 0.476725 0.371087 Nb\n0.474403 0.369923 0.459151 Nb\n0.866924 0.974887 0.958457 Nb\n0.457258 0.482880 0.087346 Nb\n0.473995 0.607617 0.016428 Nb\n0.628543 0.542007 0.525824 Nb\n0.480849 0.087526 0.458511 Nb\n0.587742 0.104655 0.629687 Nb\n0.957830 0.868090 0.977466 Nb\n0.974636 0.958451 0.871816 Nb\n0.410615 0.015476 0.040229 Nb\n0.628079 0.587506 0.102778 Nb\n0.958520 0.590662 0.980808 Nb\n0.869804 0.395041 0.910692 Nb\n0.602948 0.015225 0.474510 Nb\n0.985300 0.958674 0.588170 Nb\n0.913960 0.871662 0.395722 Nb\n0.603742 0.086264 0.127413 Nb\n0.914089 0.542711 0.518423 Nb\n0.897591 0.370462 0.413925 Nb\n0.985287 0.526521 0.397351 Nb\n0.897520 0.026960 0.483724 Nb\n0.975935 0.517343 0.103879 Nb\n0.125009 0.984296 0.895869 Cl\n0.023681 0.709360 0.627639 Cl\n0.106126 0.921399 0.626298 Cl\n0.023512 0.814765 0.396172 Cl\n0.051419 0.448667 0.749883 Cl\n0.078307 0.374319 0.894875 Cl\n0.183675 0.605817 0.979373 Cl\n0.269630 0.910681 0.895858 Cl\n0.141925 0.627162 0.730458 Cl\n0.014776 0.103370 0.873931 Cl\n0.106010 0.684651 0.479666 Cl\n0.250223 0.948764 0.551046 Cl\n0.249740 0.800895 0.698438 Cl\n0.127443 0.420876 0.606196 Cl\n0.088380 0.485273 0.359458 Cl\n0.103504 0.873034 0.014910 Cl\n0.088529 0.103249 0.729285 Cl\n0.357328 0.768232 0.872239 Cl\n0.014907 0.411669 0.141112 Cl\n0.103720 0.731456 0.088935 Cl\n0.230623 0.603612 0.588538 Cl\n0.125635 0.641303 0.229983 Cl\n0.295707 0.373495 0.978618 Cl\n0.316210 0.521071 0.894352 Cl\n0.199021 0.301859 0.750325 Cl\n0.268803 0.857825 0.372690 Cl\n0.127399 0.206402 0.521342 Cl\n0.394247 0.873561 0.578113 Cl\n0.199637 0.397516 0.448903 Cl\n0.051337 0.102691 0.301652 Cl\n0.479025 0.873409 0.795416 Cl\n0.373524 0.979156 0.295896 Cl\n0.077978 0.204075 0.183530 Cl\n0.589106 0.857777 0.985456 Cl\n0.230969 0.127242 0.642288 Cl\n0.103490 0.302112 0.051033 Cl\n0.300857 0.749896 0.198626 Cl\n0.206293 0.521583 0.127236 Cl\n0.372778 0.269354 0.857827 Cl\n0.514903 0.642301 0.911002 Cl\n0.371965 0.603627 0.514550 Cl\n0.142324 0.014647 0.411398 Cl\n0.396042 0.410796 0.768816 Cl\n0.410830 0.768858 0.396142 Cl\n0.396009 0.485072 0.627156 Cl\n0.293834 0.421182 0.315243 Cl\n0.374197 0.894240 0.077956 Cl\n0.316354 0.295935 0.421782 Cl\n0.698304 0.948660 0.897474 Cl\n0.551023 0.800617 0.602482 Cl\n0.183027 0.077658 0.204365 Cl\n0.577996 0.683881 0.704423 Cl\n0.394631 0.020530 0.816488 Cl\n0.520340 0.894641 0.316614 Cl\n0.203732 0.182844 0.077794 Cl\n0.485143 0.627138 0.396620 Cl\n0.602174 0.551238 0.801261 Cl\n0.552288 0.251138 0.948937 Cl\n0.578834 0.393821 0.872591 Cl\n0.357738 0.088537 0.485061 Cl\n0.641210 0.911107 0.514785 Cl\n0.421996 0.605385 0.125677 Cl\n0.448669 0.750198 0.051019 Cl\n0.396743 0.447827 0.199019 Cl\n0.514791 0.373595 0.603883 Cl\n0.795751 0.816035 0.922134 Cl\n0.478425 0.105660 0.684650 Cl\n0.603421 0.976678 0.183946 Cl\n0.420923 0.315384 0.294137 Cl\n0.816645 0.921877 0.796332 Cl\n0.447650 0.198356 0.396651 Cl\n0.301942 0.050891 0.103325 Cl\n0.683971 0.707573 0.580733 Cl\n0.626423 0.105253 0.922221 Cl\n0.703543 0.578088 0.683268 Cl\n0.604431 0.515715 0.374941 Cl\n0.588301 0.229678 0.603169 Cl\n0.604181 0.588564 0.229035 Cl\n0.859828 0.984705 0.588219 Cl\n0.625931 0.396848 0.485158 Cl\n0.484949 0.358714 0.088610 Cl\n0.626600 0.730083 0.141090 Cl\n0.796277 0.479951 0.874115 Cl\n0.697954 0.249059 0.801364 Cl\n0.897901 0.698662 0.948990 Cl\n0.771618 0.874982 0.359756 Cl\n0.411634 0.140941 0.014889 Cl\n0.919159 0.792544 0.816045 Cl\n0.625528 0.020256 0.703623 Cl\n0.521383 0.127031 0.206046 Cl\n0.806634 0.613484 0.556730 Cl\n0.943123 0.886355 0.693036 Cl\n0.603178 0.126525 0.419424 Cl\n0.873113 0.791575 0.476695 Cl\n0.729404 0.140477 0.624834 Cl\n0.806773 0.693312 0.249978 Cl\n0.683759 0.476702 0.103088 Cl\n0.703588 0.625635 0.020001 Cl\n0.873663 0.358911 0.769911 Cl\n0.772047 0.396860 0.412077 Cl\n0.896280 0.270481 0.911398 Cl\n0.985420 0.589195 0.857436 Cl\n0.641147 0.229487 0.126211 Cl\n0.911717 0.896373 0.270810 Cl\n0.896334 0.126547 0.985179 Cl\n0.911796 0.515171 0.640664 Cl\n0.873166 0.581815 0.396279 Cl\n0.749876 0.193146 0.306576 Cl\n0.749825 0.056687 0.443170 Cl\n0.896406 0.313993 0.523432 Cl\n0.985067 0.896047 0.127853 Cl\n0.860074 0.375283 0.272064 Cl\n0.729817 0.088506 0.104167 Cl\n0.817214 0.395106 0.020963 Cl\n0.919440 0.626810 0.103337 Cl\n0.943169 0.556759 0.249914 Cl\n0.979720 0.184489 0.605482 Cl\n0.896480 0.081916 0.373220 Cl\n0.979942 0.295147 0.374334 Cl\n0.872957 0.014726 0.104117 Cl\n",
"nsites": 177,
"nelements": 3,
"elements": [
"Li",
"Nb",
"Cl"
],
"chemical_system": "Cl-Li-Nb",
"density": 3.1474695726778537,
"density_atomic": 0.03822720144351396,
"volume": 4630.210774428316,
"volume_molar": 15.753548605692616,
"formula_full": "Li9 Nb48 Cl120",
"formula_reduced": "Li3(Nb2Cl5)8",
"formula_anonymous": "A3B16C40",
"energy": -1026.87184991,
"energy_per_atom": -5.80153587519774,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -953.19184991,
"band_gap": 0.0310000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09Z",
"spacegroup": 1
},
{
"id": "mp-867584",
"created_at": "2022-09-04T14:40:58.104772Z",
"structure_string": "Li3 Co13 O16\n1.0\n-5.155199 0.000000 0.000000\n-0.016071 -5.981008 0.000000\n0.796849 1.502077 9.757570\nLi Co O\n3 13 16\ndirect\n0.626836 0.938356 0.252770 Li\n0.000000 0.500000 0.500000 Li\n0.373164 0.061644 0.747230 Li\n0.500428 0.250319 0.499618 Co\n0.499572 0.749681 0.500382 Co\n0.630263 0.440417 0.254261 Co\n0.000000 0.000000 0.500000 Co\n0.743751 0.121937 0.998952 Co\n0.746538 0.627804 0.000943 Co\n0.120777 0.185915 0.253227 Co\n0.120141 0.690217 0.253410 Co\n0.253462 0.372196 0.999057 Co\n0.256249 0.878063 0.001048 Co\n0.879859 0.309783 0.746590 Co\n0.879223 0.814085 0.746773 Co\n0.369737 0.559583 0.745739 Co\n0.679028 0.532651 0.626907 O\n0.711367 0.029303 0.616164 O\n0.429814 0.652724 0.126055 O\n0.432952 0.161143 0.126437 O\n0.817294 0.735810 0.383681 O\n0.182706 0.264190 0.616319 O\n0.817191 0.205994 0.383886 O\n0.182809 0.794006 0.616114 O\n0.943881 0.905118 0.123769 O\n0.934152 0.407521 0.129898 O\n0.570186 0.347276 0.873945 O\n0.288633 0.970697 0.383836 O\n0.567048 0.838857 0.873563 O\n0.320972 0.467349 0.373093 O\n0.065848 0.592479 0.870102 O\n0.056119 0.094882 0.876231 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 5.756373741496833,
"density_atomic": 0.1063624873363164,
"volume": 300.85795096927865,
"volume_molar": 5.661902904694295,
"formula_full": "Li3 Co13 O16",
"formula_reduced": "Li3Co13O16",
"formula_anonymous": "A3B13C16",
"energy": -220.8551947,
"energy_per_atom": -6.901724834375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.5691947,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.952000Z",
"spacegroup": 2
},
{
"id": "mp-757257",
"created_at": "2022-09-04T14:40:58.106166Z",
"structure_string": "Li4 Cr1 Co3 P4 O16\n1.0\n4.765150 -0.024136 0.000000\n-0.053565 10.255036 0.000000\n0.000000 0.000000 6.090274\nLi Cr Co P O\n4 1 3 4 16\ndirect\n0.007023 0.997742 0.997392 Li\n0.007023 0.997742 0.502608 Li\n0.498506 0.500760 0.503660 Li\n0.498506 0.500760 0.996340 Li\n0.957467 0.282819 0.250000 Cr\n0.020774 0.720587 0.750000 Co\n0.482431 0.217982 0.750000 Co\n0.513170 0.778347 0.250000 Co\n0.080523 0.595501 0.250000 P\n0.418632 0.094830 0.250000 P\n0.588061 0.904307 0.750000 P\n0.914680 0.406918 0.750000 P\n0.196733 0.453718 0.250000 O\n0.219462 0.665848 0.046833 O\n0.219462 0.665848 0.453167 O\n0.236093 0.403124 0.750000 O\n0.265965 0.898907 0.750000 O\n0.286951 0.162513 0.044049 O\n0.286951 0.162513 0.455951 O\n0.300836 0.952158 0.250000 O\n0.708956 0.046128 0.750000 O\n0.725025 0.834712 0.546844 O\n0.725025 0.834712 0.953156 O\n0.742431 0.102635 0.250000 O\n0.758198 0.598467 0.250000 O\n0.771983 0.336166 0.550718 O\n0.771983 0.336166 0.949282 O\n0.797157 0.548089 0.750000 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Cr",
"Co",
"P",
"O"
],
"chemical_system": "Co-Cr-Li-O-P",
"density": 3.551165885306155,
"density_atomic": 0.09408468259318038,
"volume": 297.6042351237049,
"volume_molar": 6.400766409596739,
"formula_full": "Li4 Cr1 Co3 P4 O16",
"formula_reduced": "Li4CrCo3(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -207.16101881,
"energy_per_atom": -7.398607814642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.25601881,
"band_gap": 0.8765000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.9997769,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.761000Z",
"spacegroup": 6
},
{
"id": "mp-1076183",
"created_at": "2022-09-04T14:40:58.105939Z",
"structure_string": "Sr28 Ca4 Ti12 Mn20 O80\n1.0\n-0.007598 -0.019368 11.189410\n11.341399 0.006915 -0.007799\n-5.657755 15.966381 -5.617056\nSr Ca Ti Mn O\n28 4 12 20 80\ndirect\n0.305211 0.065004 0.611901 Sr\n0.302242 0.558100 0.612067 Sr\n0.810204 0.062120 0.609653 Sr\n0.809134 0.564991 0.113106 Sr\n0.812870 0.561030 0.610253 Sr\n0.194021 0.435719 0.389091 Sr\n0.195605 0.438172 0.890152 Sr\n0.193552 0.939641 0.386695 Sr\n0.198059 0.939648 0.890566 Sr\n0.698978 0.438753 0.388930 Sr\n0.696899 0.440868 0.889199 Sr\n0.697810 0.936671 0.388468 Sr\n0.693516 0.939392 0.888076 Sr\n0.059691 0.296619 0.112917 Sr\n0.062800 0.300121 0.610699 Sr\n0.058717 0.799966 0.611197 Sr\n0.553826 0.296863 0.111599 Sr\n0.554222 0.298527 0.610846 Sr\n0.560428 0.799205 0.111812 Sr\n0.559291 0.802343 0.610878 Sr\n0.445602 0.199891 0.385101 Sr\n0.438502 0.199647 0.887654 Sr\n0.447473 0.697334 0.386046 Sr\n0.442299 0.699424 0.888422 Sr\n0.948025 0.199469 0.386948 Sr\n0.951817 0.203584 0.891406 Sr\n0.945758 0.697360 0.386576 Sr\n0.948929 0.699045 0.890845 Sr\n0.299018 0.069736 0.111276 Ca\n0.301741 0.561119 0.110553 Ca\n0.802750 0.064173 0.106960 Ca\n0.049727 0.795891 0.109861 Ca\n0.001426 0.999823 0.999303 Ti\n0.006142 0.499957 0.003906 Ti\n0.502272 0.999767 0.002860 Ti\n0.501381 0.000778 0.498831 Ti\n0.500375 0.502289 0.002450 Ti\n0.504970 0.502751 0.504471 Ti\n0.254219 0.752760 0.009242 Ti\n0.253124 0.749890 0.499913 Ti\n0.747973 0.250011 0.997790 Ti\n0.755577 0.248770 0.498980 Ti\n0.752583 0.750830 0.997513 Ti\n0.755470 0.750140 0.499910 Ti\n0.003397 0.999252 0.498645 Mn\n0.002760 0.499346 0.498539 Mn\n0.255170 0.251525 0.003627 Mn\n0.251870 0.248284 0.499279 Mn\n0.105008 0.088869 0.243767 Mn\n0.108521 0.095364 0.750708 Mn\n0.118351 0.595740 0.249978 Mn\n0.112444 0.599348 0.754951 Mn\n0.608951 0.096015 0.247880 Mn\n0.612534 0.097080 0.749325 Mn\n0.610613 0.592871 0.247935 Mn\n0.611926 0.596359 0.750023 Mn\n0.361030 0.402601 0.250960 Mn\n0.366563 0.405495 0.752678 Mn\n0.356569 0.904012 0.247314 Mn\n0.365380 0.904123 0.750116 Mn\n0.857520 0.398282 0.245561 Mn\n0.861912 0.405401 0.749871 Mn\n0.858727 0.906955 0.245077 Mn\n0.862381 0.905258 0.750309 Mn\n0.120587 0.117458 0.493194 O\n0.122247 0.113686 0.996479 O\n0.126627 0.622746 0.492269 O\n0.128413 0.625210 0.993484 O\n0.624993 0.122762 0.490528 O\n0.628425 0.123451 0.991707 O\n0.627004 0.623766 0.491820 O\n0.629699 0.627307 0.993414 O\n0.133227 0.392151 0.015478 O\n0.124914 0.379965 0.503798 O\n0.139196 0.876967 0.015894 O\n0.134693 0.873036 0.505097 O\n0.637269 0.376482 0.009754 O\n0.630224 0.378294 0.504728 O\n0.641342 0.879872 0.011376 O\n0.635321 0.875170 0.506023 O\n0.378878 0.112072 0.488835 O\n0.382730 0.113458 0.995665 O\n0.377378 0.619899 0.490755 O\n0.377531 0.620679 0.992433 O\n0.870683 0.122103 0.490412 O\n0.876226 0.117895 0.996079 O\n0.875904 0.621323 0.492331 O\n0.879090 0.626208 0.997296 O\n0.389143 0.392104 0.013348 O\n0.384292 0.383448 0.502804 O\n0.385342 0.881196 0.012076 O\n0.385763 0.878679 0.507123 O\n0.886862 0.384630 0.012853 O\n0.880003 0.379226 0.505962 O\n0.888901 0.882357 0.015015 O\n0.881430 0.876764 0.504718 O\n0.078544 0.081824 0.130268 O\n0.073873 0.084877 0.638037 O\n0.079795 0.596838 0.128765 O\n0.079897 0.590564 0.642718 O\n0.587235 0.080527 0.125148 O\n0.576230 0.079887 0.623750 O\n0.581801 0.585441 0.125965 O\n0.574440 0.582236 0.624264 O\n0.445204 0.422605 0.367243 O\n0.452071 0.420022 0.878293 O\n0.447776 0.915295 0.370876 O\n0.450814 0.916173 0.877124 O\n0.935000 0.411993 0.357900 O\n0.948205 0.422852 0.877867 O\n0.938824 0.912751 0.356355 O\n0.948808 0.915981 0.877784 O\n0.327222 0.290254 0.140802 O\n0.328468 0.295156 0.633067 O\n0.327709 0.779065 0.126369 O\n0.324897 0.792005 0.624767 O\n0.822922 0.290483 0.128780 O\n0.821521 0.296143 0.624567 O\n0.829222 0.797782 0.132142 O\n0.824912 0.795076 0.625812 O\n0.182692 0.187682 0.358156 O\n0.188020 0.200368 0.864624 O\n0.199624 0.705716 0.373479 O\n0.192890 0.704426 0.872925 O\n0.691407 0.205286 0.371834 O\n0.705026 0.209266 0.877859 O\n0.694825 0.702339 0.371362 O\n0.703380 0.710003 0.877404 O\n0.420857 0.068382 0.239254 O\n0.432480 0.073897 0.751884 O\n0.424161 0.559764 0.239961 O\n0.432344 0.575549 0.751844 O\n0.924752 0.070686 0.239648 O\n0.932874 0.076793 0.751964 O\n0.937605 0.554298 0.247751 O\n0.933772 0.576519 0.751989 O\n0.186760 0.425646 0.250283 O\n0.184403 0.441713 0.753127 O\n0.169415 0.924776 0.240849 O\n0.183947 0.938304 0.752013 O\n0.683454 0.424030 0.247655 O\n0.680711 0.429191 0.750647 O\n0.688938 0.929237 0.249271 O\n0.682072 0.929561 0.751337 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.56398840308542,
"density_atomic": 0.07109731081025218,
"volume": 2025.3930614100711,
"volume_molar": 8.470279243151927,
"formula_full": "Sr28 Ca4 Ti12 Mn20 O80",
"formula_reduced": "Sr7CaTi3Mn5O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1153.17222435,
"energy_per_atom": -8.008140446875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1064.85222435,
"band_gap": 0.2943000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 91.6508082,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.153000Z",
"spacegroup": 1
},
{
"id": "mp-1035113",
"created_at": "2022-09-04T14:40:58.132021Z",
"structure_string": "Li1 Mg14 Ga1 O16\n1.0\n8.498522 0.000000 0.000000\n0.000000 8.498522 0.000000\n0.000000 0.000000 4.245078\nLi Mg Ga O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.242484 0.500000 Mg\n0.000000 0.757516 0.500000 Mg\n0.500000 0.245967 0.500000 Mg\n0.500000 0.754033 0.500000 Mg\n0.242484 0.000000 0.500000 Mg\n0.245967 0.500000 0.500000 Mg\n0.757516 0.000000 0.500000 Mg\n0.754033 0.500000 0.500000 Mg\n0.243144 0.243144 0.000000 Mg\n0.243144 0.756856 0.000000 Mg\n0.756856 0.243144 0.000000 Mg\n0.756856 0.756856 0.000000 Mg\n0.500000 0.500000 0.000000 Ga\n0.260188 0.000000 0.000000 O\n0.262282 0.500000 0.000000 O\n0.739812 0.000000 0.000000 O\n0.737718 0.500000 0.000000 O\n0.251847 0.251847 0.500000 O\n0.251847 0.748153 0.500000 O\n0.748153 0.251847 0.500000 O\n0.748153 0.748153 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.260188 0.000000 O\n0.000000 0.739812 0.000000 O\n0.500000 0.262282 0.000000 O\n0.500000 0.737718 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-Li-Mg-O",
"density": 3.644541441931538,
"density_atomic": 0.1043704360325758,
"volume": 306.60023294347695,
"volume_molar": 5.769967999482523,
"formula_full": "Li1 Mg14 Ga1 O16",
"formula_reduced": "LiMg14GaO16",
"formula_anonymous": "ABC14D16",
"energy": -200.63344385,
"energy_per_atom": -6.2697951203125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.64144385,
"band_gap": 4.3181,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.197000Z",
"spacegroup": 123
},
{
"id": "mp-23318",
"created_at": "2022-09-04T14:40:58.134320Z",
"structure_string": "Bi4 S4 Cl4\n1.0\n4.026160 0.000000 0.000000\n0.000000 8.049637 0.000000\n0.000000 0.000000 10.493094\nBi S Cl\n4 4 4\ndirect\n0.250000 0.121049 0.133756 Bi\n0.750000 0.878951 0.866244 Bi\n0.250000 0.621049 0.366244 Bi\n0.750000 0.378951 0.633756 Bi\n0.750000 0.179929 0.961470 S\n0.250000 0.320071 0.461470 S\n0.750000 0.679929 0.538530 S\n0.250000 0.820071 0.038530 S\n0.250000 0.028124 0.703552 Cl\n0.750000 0.471876 0.203552 Cl\n0.250000 0.528124 0.796448 Cl\n0.750000 0.971876 0.296448 Cl\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Bi",
"S",
"Cl"
],
"chemical_system": "Bi-Cl-S",
"density": 5.400460848119039,
"density_atomic": 0.03528664405379654,
"volume": 340.07201086352393,
"volume_molar": 17.06634598296992,
"formula_full": "Bi4 S4 Cl4",
"formula_reduced": "BiSCl",
"formula_anonymous": "ABC",
"energy": -51.660744820000005,
"energy_per_atom": -4.305062068333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.19274482,
"band_gap": 1.9636000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002848,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.542000Z",
"spacegroup": 62
},
{
"id": "mp-1233197",
"created_at": "2022-09-04T14:40:58.134591Z",
"structure_string": "Mg1 Fe10 O9 F11\n1.0\n4.950851 -0.284726 0.007101\n-0.287567 4.884652 0.057266\n0.030784 0.189130 15.326281\nMg Fe O F\n1 10 9 11\ndirect\n0.528431 0.039828 0.710499 Mg\n0.003313 0.997851 0.001841 Fe\n0.006453 0.988362 0.200922 Fe\n-0.000273 0.967059 0.400958 Fe\n0.024784 0.988949 0.595577 Fe\n0.039755 0.036475 0.816755 Fe\n0.506406 0.495154 0.101874 Fe\n0.494638 0.450601 0.489809 Fe\n0.504344 0.482353 0.297304 Fe\n0.254981 0.497078 0.689493 Fe\n0.501676 0.498883 0.907937 Fe\n0.162161 0.848223 0.711068 O\n0.313540 0.288866 0.005029 O\n0.308198 0.285177 0.201257 O\n0.308208 0.260387 0.395761 O\n0.365151 0.264676 0.595084 O\n0.372392 0.305504 0.804514 O\n0.698259 0.707400 0.003117 O\n0.703348 0.690232 0.201381 O\n0.693744 0.678894 0.400507 O\n0.187576 0.799506 0.103716 F\n0.184744 0.784645 0.300410 F\n0.182297 0.748660 0.494528 F\n0.195097 0.780272 0.912833 F\n0.651504 0.777374 0.613149 F\n0.668575 0.803514 0.811208 F\n0.823299 0.186271 0.103685 F\n0.825138 0.189227 0.490695 F\n0.822413 0.170035 0.300367 F\n0.829779 0.239773 0.912645 F\n0.867851 0.262656 0.701076 F\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Mg-O",
"density": 4.207155610005068,
"density_atomic": 0.0839362715487721,
"volume": 369.3278177359487,
"volume_molar": 7.174658403191962,
"formula_full": "Mg1 Fe10 O9 F11",
"formula_reduced": "MgFe10O9F11",
"formula_anonymous": "AB9C10D11",
"energy": -216.58865644,
"energy_per_atom": -6.986730852903226,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.76365644,
"band_gap": 0.8127,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.467000Z",
"spacegroup": 1
},
{
"id": "mp-1091394",
"created_at": "2022-09-04T14:40:58.137216Z",
"structure_string": "Ba2 Na1 I1 O6\n1.0\n0.000000 4.233034 4.233034\n4.233034 0.000000 4.233034\n4.233034 4.233034 0.000000\nBa Na I O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 I\n0.774922 0.774922 0.225078 O\n0.225078 0.774922 0.225078 O\n0.774922 0.225078 0.225078 O\n0.225078 0.225078 0.774922 O\n0.774922 0.225078 0.774922 O\n0.225078 0.774922 0.774922 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Na",
"I",
"O"
],
"chemical_system": "Ba-I-Na-O",
"density": 5.697991667878675,
"density_atomic": 0.06591962589912156,
"volume": 151.69989003431616,
"volume_molar": 9.135580910631731,
"formula_full": "Ba2 Na1 I1 O6",
"formula_reduced": "Ba2NaIO6",
"formula_anonymous": "ABC2D6",
"energy": -58.4710562,
"energy_per_atom": -5.84710562,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.34905620000001,
"band_gap": 2.2417,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.56e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.337000Z",
"spacegroup": 225
},
{
"id": "mp-22592",
"created_at": "2022-09-04T14:40:58.167376Z",
"structure_string": "Ca1 Ti4 Cu3 O12\n1.0\n-3.730034 3.730034 3.730034\n3.730034 -3.730034 3.730034\n3.730034 3.730034 -3.730034\nCa Ti Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.874485 0.177183 0.697302 O\n0.177183 0.302698 0.479881 O\n0.125515 0.822817 0.302698 O\n0.822817 0.302698 0.125515 O\n0.479881 0.177183 0.302698 O\n0.302698 0.125515 0.822817 O\n0.697302 0.520119 0.822817 O\n0.177183 0.697302 0.874485 O\n0.520119 0.822817 0.697302 O\n0.302698 0.479881 0.177183 O\n0.697302 0.874485 0.177183 O\n0.822817 0.697302 0.520119 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Cu",
"O"
],
"chemical_system": "Ca-Cu-O-Ti",
"density": 4.912970336158257,
"density_atomic": 0.09634554390290888,
"volume": 207.5861445149427,
"volume_molar": 6.250564910473434,
"formula_full": "Ca1 Ti4 Cu3 O12",
"formula_reduced": "CaTi4(CuO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -159.31597157,
"energy_per_atom": -7.965798578499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.07197157,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0002138,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.971000Z",
"spacegroup": 204
},
{
"id": "mp-1234997",
"created_at": "2022-09-04T14:40:58.104603Z",
"structure_string": "Mg1 Ag20 Bi4 O16\n1.0\n6.045254 -0.171946 -0.152151\n-0.250286 9.054190 -0.056242\n0.006621 -0.085781 13.106716\nMg Ag Bi O\n1 20 4 16\ndirect\n0.193951 0.726267 0.436718 Mg\n0.293522 0.722712 0.133669 Ag\n0.667333 0.774002 0.633755 Ag\n0.004326 0.491760 0.993389 Ag\n0.494705 0.007271 0.491976 Ag\n0.000400 0.121338 0.665790 Ag\n0.463277 0.636744 0.832284 Ag\n0.928081 0.958550 0.382847 Ag\n0.532150 0.353982 0.155766 Ag\n0.521181 0.985799 0.242684 Ag\n0.050310 0.498271 0.263926 Ag\n0.441263 0.010797 0.749726 Ag\n0.007602 0.482946 0.743015 Ag\n0.484194 0.997289 0.993237 Ag\n0.047296 0.440511 0.468921 Ag\n0.230748 0.254579 0.864564 Ag\n0.188615 0.759608 0.653114 Ag\n0.793526 0.719302 0.137386 Ag\n0.764939 0.249661 0.350133 Ag\n0.724655 0.256985 0.865000 Ag\n0.294693 0.241043 0.354313 Ag\n0.495315 0.378976 0.621658 Bi\n0.960644 0.855395 0.889351 Bi\n0.638634 0.618402 0.381943 Bi\n0.014034 0.128152 0.106276 Bi\n0.107864 0.365565 0.116797 O\n0.430102 0.843562 0.368970 O\n0.896100 0.613187 0.866710 O\n0.559744 0.145348 0.624436 O\n0.936793 0.894082 0.718298 O\n0.483570 0.392935 0.797612 O\n0.969599 0.123180 0.929433 O\n0.399622 0.643954 0.545036 O\n0.043168 0.851951 0.068862 O\n0.541668 0.370163 0.442405 O\n0.648369 0.128286 0.116622 O\n0.891849 0.769678 0.472787 O\n0.322537 0.858765 0.872591 O\n0.133604 0.343884 0.621101 O\n0.019442 0.123830 0.280393 O\n0.536828 0.589859 0.204838 O\n",
"nsites": 41,
"nelements": 4,
"elements": [
"Mg",
"Ag",
"Bi",
"O"
],
"chemical_system": "Ag-Bi-Mg-O",
"density": 7.583502400282624,
"density_atomic": 0.057198086006955785,
"volume": 716.8072021678146,
"volume_molar": 10.5285704127716,
"formula_full": "Mg1 Ag20 Bi4 O16",
"formula_reduced": "MgAg20(BiO4)4",
"formula_anonymous": "AB4C16D20",
"energy": -180.48250264,
"energy_per_atom": -4.402012259512195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.49050264,
"band_gap": 0.8184,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.091000Z",
"spacegroup": 1
},
{
"id": "mp-765352",
"created_at": "2022-09-04T14:40:58.109582Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n4.892302 8.446253 0.000000\n-4.892302 8.446253 0.000000\n0.000000 0.034863 13.881712\nLi V P O\n6 6 16 58\ndirect\n0.908821 0.316731 0.195198 Li\n0.323671 0.902030 0.688526 Li\n0.770880 0.910110 0.192936 Li\n0.089890 0.229120 0.807064 Li\n0.683269 0.091179 0.804802 Li\n0.097970 0.676329 0.311474 Li\n0.431087 0.004045 0.492690 V\n0.561839 0.002894 0.000838 V\n0.997106 0.438161 0.999162 V\n0.995955 0.568913 0.507310 V\n0.568245 0.431755 0.500000 V\n0.433308 0.566692 0.000000 V\n0.769230 0.315173 0.905881 P\n0.912309 0.318126 0.408256 P\n0.315240 0.769077 0.406358 P\n0.661226 0.668510 0.622961 P\n0.665427 0.667389 0.122642 P\n0.315716 0.912270 0.908812 P\n0.225891 0.085931 0.095467 P\n0.914069 0.774109 0.904533 P\n0.088301 0.226860 0.592113 P\n0.773140 0.911699 0.407887 P\n0.681874 0.087691 0.591744 P\n0.331490 0.338774 0.377039 P\n0.332611 0.334573 0.877358 P\n0.684827 0.230770 0.094119 P\n0.087730 0.684284 0.091188 P\n0.230923 0.684760 0.593642 P\n0.765942 0.239779 0.181508 O\n0.743167 0.343440 0.415681 O\n0.006488 0.238399 0.684520 O\n0.915598 0.339593 0.909937 O\n0.617398 0.476540 0.926075 O\n0.664831 0.519987 0.576705 O\n0.475643 0.617220 0.425087 O\n0.237921 0.766846 0.681593 O\n0.341543 0.743839 0.914305 O\n0.816976 0.513972 0.079663 O\n0.907198 0.477166 0.429467 O\n0.519914 0.666301 0.076203 O\n0.664811 0.668059 0.730087 O\n0.673505 0.663608 0.229402 O\n0.512601 0.818726 0.581758 O\n0.905811 0.619243 0.928083 O\n0.814172 0.666568 0.577993 O\n0.343255 0.912621 0.414089 O\n0.203276 0.005610 0.997789 O\n0.238442 0.997793 0.183743 O\n0.245919 0.999474 0.817084 O\n0.477622 0.904647 0.928397 O\n0.669861 0.817203 0.081109 O\n0.257576 0.081467 0.588370 O\n0.619556 0.902806 0.426530 O\n0.918533 0.742424 0.411630 O\n0.001751 0.205608 0.499960 O\n0.994370 0.246368 0.316538 O\n0.000526 0.754081 0.182916 O\n0.082651 0.257435 0.088178 O\n0.380757 0.094189 0.071917 O\n0.742565 0.917349 0.911822 O\n0.333432 0.185828 0.422007 O\n0.522833 0.092802 0.570533 O\n0.753632 0.005630 0.683462 O\n0.761601 0.993512 0.315480 O\n0.794392 0.998249 0.500040 O\n0.660407 0.084402 0.090063 O\n0.182797 0.330139 0.918891 O\n0.097194 0.380444 0.573470 O\n0.486028 0.183024 0.920337 O\n0.336392 0.326495 0.770598 O\n0.331941 0.335189 0.269913 O\n0.480013 0.335169 0.423295 O\n0.095353 0.522378 0.071603 O\n0.181274 0.487399 0.418242 O\n0.656560 0.256833 0.584319 O\n0.792171 0.207829 0.000000 O\n0.760221 0.234058 0.818492 O\n0.523460 0.382602 0.073925 O\n0.333699 0.480086 0.923797 O\n0.382780 0.524357 0.574913 O\n0.087379 0.656745 0.585911 O\n0.002207 0.761558 0.816257 O\n0.994390 0.796724 0.002211 O\n0.256161 0.658457 0.085695 O\n0.233154 0.762079 0.318407 O\n0.206228 0.793772 0.500000 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5631743422347943,
"density_atomic": 0.07496319380632051,
"volume": 1147.2296687651124,
"volume_molar": 8.0334634294787,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -655.7659830800001,
"energy_per_atom": -7.625185849767442,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -605.71998308,
"band_gap": 0.6224,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004634,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.983000Z",
"spacegroup": 5
},
{
"id": "mp-1226568",
"created_at": "2022-09-04T14:40:43.421230Z",
"structure_string": "Cr3 B12 Rh25\n1.0\n4.823520 0.000000 0.000000\n-0.000711 7.522123 0.000000\n-0.020910 -0.011337 12.984704\nCr B Rh\n3 12 25\ndirect\n0.009234 0.684694 0.774542 Cr\n0.012657 0.999135 0.459218 Cr\n0.008778 0.506069 0.954357 Cr\n0.726964 0.224992 0.405917 B\n0.725928 0.724061 0.906778 B\n0.724682 0.776302 0.405697 B\n0.726006 0.277256 0.906378 B\n0.734882 0.000560 0.187974 B\n0.726949 0.498599 0.686035 B\n0.236293 0.283635 0.093481 B\n0.234604 0.783844 0.595117 B\n0.235797 0.716089 0.093859 B\n0.236481 0.214535 0.593724 B\n0.236514 0.499743 0.310558 B\n0.237587 0.998218 0.809958 B\n0.498694 0.000426 0.333704 Rh\n0.500883 0.502992 0.832977 Rh\n0.005260 0.500123 0.164465 Rh\n0.007414 0.996755 0.667059 Rh\n0.837126 0.192471 0.059626 Rh\n0.832422 0.689565 0.565133 Rh\n0.834074 0.807352 0.061345 Rh\n0.834489 0.307605 0.560693 Rh\n0.837901 0.501947 0.376974 Rh\n0.836333 0.994489 0.874313 Rh\n0.326697 0.310608 0.438824 Rh\n0.315164 0.806246 0.935183 Rh\n0.325655 0.689341 0.439404 Rh\n0.325595 0.188148 0.936917 Rh\n0.336957 0.999324 0.121981 Rh\n0.323372 0.501674 0.625243 Rh\n0.487261 0.685192 0.226970 Rh\n0.489122 0.184243 0.727845 Rh\n0.487152 0.315826 0.226586 Rh\n0.502812 0.808507 0.729720 Rh\n0.501570 0.500033 0.038480 Rh\n0.502486 0.997803 0.540454 Rh\n0.984402 0.819451 0.277862 Rh\n0.986659 0.331501 0.777312 Rh\n0.985707 0.180648 0.277341 Rh\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Cr",
"B",
"Rh"
],
"chemical_system": "B-Cr-Rh",
"density": 10.074630360819764,
"density_atomic": 0.08490307568743527,
"volume": 471.12545306670864,
"volume_molar": 7.092959484966234,
"formula_full": "Cr3 B12 Rh25",
"formula_reduced": "Cr3B12Rh25",
"formula_anonymous": "A3B12C25",
"energy": -303.13114177,
"energy_per_atom": -7.57827854425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.13114177,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0239398,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.383000Z",
"spacegroup": 1
}
]
}