HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density&page=10395",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density&page=10393",
"results": [
{
"id": "mp-1201845",
"created_at": "2022-09-04T14:40:04.842286Z",
"structure_string": "Li1 Au1 C4 S4 O12 F12\n1.0\n5.309673 0.000000 0.000000\n-0.631505 8.809654 0.000000\n-0.476752 -0.799538 10.725977\nLi Au C S O F\n1 1 4 4 12 12\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Au\n0.839108 0.168243 0.657566 C\n0.160892 0.831757 0.342434 C\n0.448613 0.671135 0.681153 C\n0.551387 0.328865 0.318847 C\n0.476093 0.663636 0.854982 S\n0.523907 0.336364 0.145018 S\n0.909171 0.159298 0.829669 S\n0.090829 0.840702 0.170331 S\n0.032208 0.307073 0.869688 O\n0.967792 0.692927 0.130312 O\n0.636301 0.144191 0.873022 O\n0.363699 0.855809 0.126978 O\n0.218537 0.649982 0.893238 O\n0.781463 0.350018 0.106762 O\n0.642077 0.545190 0.877215 O\n0.357923 0.454810 0.122785 O\n0.617263 0.818146 0.895438 O\n0.382737 0.181854 0.104562 O\n0.044936 0.025907 0.844640 O\n0.955064 0.974093 0.155360 O\n0.062524 0.183776 0.602858 F\n0.937476 0.816224 0.397142 F\n0.679954 0.684685 0.634884 F\n0.320046 0.315315 0.365116 F\n0.317739 0.790440 0.652637 F\n0.682261 0.209560 0.347363 F\n0.322909 0.541216 0.631437 F\n0.677091 0.458784 0.368563 F\n0.709188 0.039103 0.610177 F\n0.290812 0.960897 0.389823 F\n0.704826 0.288252 0.635832 F\n0.295174 0.711748 0.364168 F\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Li",
"Au",
"C",
"S",
"O",
"F"
],
"chemical_system": "Au-C-F-Li-O-S",
"density": 2.6483505857454888,
"density_atomic": 0.0677665581272622,
"volume": 501.72239729439553,
"volume_molar": 8.88659676162204,
"formula_full": "Li1 Au1 C4 S4 O12 F12",
"formula_reduced": "LiAuC4S4(OF)12",
"formula_anonymous": "ABC4D4E12F12",
"energy": -199.6196988,
"energy_per_atom": -5.871167611764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.8316988,
"band_gap": 1.5318,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.043000Z",
"spacegroup": 2
},
{
"id": "mp-752841",
"created_at": "2022-09-04T14:42:17.342428Z",
"structure_string": "Li4 Mn6 F16\n1.0\n8.736118 0.000000 0.000000\n0.000000 5.827334 0.000000\n0.000000 4.761420 8.145707\nLi Mn F\n4 6 16\ndirect\n0.303104 0.869308 0.190982 Li\n0.803104 0.130692 0.309018 Li\n0.196896 0.869308 0.690982 Li\n0.696896 0.130692 0.809018 Li\n0.000000 0.500000 0.500000 Mn\n0.353532 0.507003 0.604475 Mn\n0.853532 0.492997 0.895525 Mn\n0.500000 0.500000 0.000000 Mn\n0.146468 0.507003 0.104475 Mn\n0.646468 0.492997 0.395525 Mn\n0.883415 0.356435 0.733619 F\n0.444881 0.707860 0.363870 F\n0.653747 0.248267 0.962474 F\n0.804978 0.764592 0.388840 F\n0.153747 0.751733 0.537526 F\n0.383415 0.643565 0.766381 F\n0.304978 0.235408 0.111160 F\n0.944881 0.292140 0.136130 F\n0.055119 0.707860 0.863870 F\n0.695022 0.764592 0.888840 F\n0.616585 0.356435 0.233619 F\n0.846253 0.248267 0.462474 F\n0.195022 0.235408 0.611160 F\n0.346253 0.751733 0.037526 F\n0.555119 0.292140 0.636130 F\n0.116585 0.643565 0.266381 F\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.648343102254295,
"density_atomic": 0.06269835710772245,
"volume": 414.6839119776174,
"volume_molar": 9.604941880141007,
"formula_full": "Li4 Mn6 F16",
"formula_reduced": "Li2Mn3F8",
"formula_anonymous": "A2B3C8",
"energy": -170.37431855,
"energy_per_atom": -6.55285840576923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.97431855,
"band_gap": 2.9381,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 29.999909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.453000Z",
"spacegroup": 14
},
{
"id": "mp-1176353",
"created_at": "2022-09-04T14:41:19.900396Z",
"structure_string": "Na12 Co4 O12\n1.0\n-4.795658 4.795658 4.795658\n4.795658 -4.795658 4.795658\n4.795658 4.795658 -4.795658\nNa Co O\n12 4 12\ndirect\n0.512206 0.000000 0.275463 Na\n0.512206 0.275463 0.000000 Na\n0.763257 0.487794 0.487794 Na\n0.724537 0.236743 0.724537 Na\n0.275463 0.512206 0.000000 Na\n0.724537 0.724537 0.236743 Na\n0.275463 0.000000 0.512206 Na\n0.487794 0.487794 0.763257 Na\n0.487794 0.763257 0.487794 Na\n0.000000 0.275463 0.512206 Na\n0.000000 0.512206 0.275463 Na\n0.236743 0.724537 0.724537 Na\n0.637036 0.000000 0.000000 Co\n0.362964 0.362964 0.362964 Co\n0.000000 0.637036 0.000000 Co\n0.000000 0.000000 0.637036 Co\n0.751696 0.224902 0.224902 O\n0.775098 0.000000 0.526794 O\n0.775098 0.526793 0.000000 O\n0.473206 0.248304 0.473207 O\n0.473206 0.473206 0.248304 O\n0.526793 0.775098 0.000000 O\n0.526793 0.000000 0.775098 O\n0.248304 0.473206 0.473207 O\n0.224902 0.751696 0.224902 O\n0.224902 0.224902 0.751696 O\n0.000000 0.775098 0.526793 O\n0.000000 0.526793 0.775098 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 2.6483297556170786,
"density_atomic": 0.06346779757366071,
"volume": 441.1686094432883,
"volume_molar": 9.48849808914624,
"formula_full": "Na12 Co4 O12",
"formula_reduced": "Na3CoO3",
"formula_anonymous": "AB3C3",
"energy": -146.90732273999998,
"energy_per_atom": -5.246690097857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.11132274,
"band_gap": 1.8614,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000697,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.071000Z",
"spacegroup": 217
},
{
"id": "mp-643069",
"created_at": "2022-09-04T14:40:05.388047Z",
"structure_string": "Li8 H4 I4 O4\n1.0\n5.651369 0.000000 0.000000\n0.000000 6.674553 0.000000\n0.000000 0.000000 10.491908\nLi H I O\n8 4 4 4\ndirect\n0.000227 0.560817 0.889323 Li\n0.499773 0.939183 0.389323 Li\n0.500227 0.439183 0.110677 Li\n0.999773 0.060817 0.610677 Li\n0.999773 0.439183 0.110677 Li\n0.500227 0.060817 0.610677 Li\n0.499773 0.560817 0.889323 Li\n0.000227 0.939183 0.389323 Li\n0.250000 0.774159 0.544196 H\n0.250000 0.725841 0.044196 H\n0.750000 0.225841 0.455804 H\n0.750000 0.274159 0.955804 H\n0.250000 0.415993 0.674707 I\n0.250000 0.084007 0.174707 I\n0.750000 0.584007 0.325293 I\n0.750000 0.915993 0.825293 I\n0.250000 0.915973 0.518849 O\n0.250000 0.584027 0.018849 O\n0.750000 0.084027 0.481151 O\n0.750000 0.415973 0.981151 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"H",
"I",
"O"
],
"chemical_system": "H-I-Li-O",
"density": 2.6483094277690595,
"density_atomic": 0.05053586118356541,
"volume": 395.7585669184981,
"volume_molar": 11.916568984795374,
"formula_full": "Li8 H4 I4 O4",
"formula_reduced": "Li2HIO",
"formula_anonymous": "ABCD2",
"energy": -87.97761489999999,
"energy_per_atom": -4.398880745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.7136149,
"band_gap": 4.3237,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003806,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.854000Z",
"spacegroup": 62
},
{
"id": "mp-755531",
"created_at": "2022-09-04T14:41:02.921827Z",
"structure_string": "Li2 V2 P8 H8 O28\n1.0\n5.167416 0.075544 -0.107047\n-0.605973 13.524793 0.467103\n-1.031320 -0.528767 7.352759\nLi V P H O\n2 2 8 8 28\ndirect\n0.248522 0.249811 0.000979 Li\n0.751245 0.750285 0.999239 Li\n0.500201 0.499964 0.999810 V\n0.000116 0.000039 0.000052 V\n0.429649 0.090261 0.729681 P\n0.929534 0.590105 0.729546 P\n0.070633 0.409917 0.270295 P\n0.570269 0.909711 0.270465 P\n0.694062 0.302767 0.762884 P\n0.194256 0.802633 0.762806 P\n0.805780 0.197416 0.237250 P\n0.305844 0.697148 0.236995 P\n0.464209 0.370397 0.524583 H\n0.964206 0.870286 0.524627 H\n0.035743 0.129775 0.475492 H\n0.535627 0.629565 0.475366 H\n0.201890 0.487382 0.636580 H\n0.701857 0.987418 0.636749 H\n0.298068 0.012563 0.363443 H\n0.798168 0.512629 0.363177 H\n0.273994 0.065515 0.879192 O\n0.773782 0.565462 0.879019 O\n0.226520 0.434513 0.120874 O\n0.726015 0.934490 0.121032 O\n0.291381 0.073281 0.536057 O\n0.791188 0.573209 0.535912 O\n0.208827 0.426796 0.463983 O\n0.708419 0.926673 0.464114 O\n0.567892 0.371497 0.889694 O\n0.068613 0.871142 0.890235 O\n0.931409 0.128854 0.109904 O\n0.432166 0.628449 0.110204 O\n0.526024 0.219767 0.185357 O\n0.026137 0.719469 0.184841 O\n0.973754 0.280447 0.815065 O\n0.474024 0.780281 0.814674 O\n0.508779 0.203056 0.769890 O\n0.008797 0.702950 0.769687 O\n0.991266 0.297076 0.230129 O\n0.491125 0.796932 0.230190 O\n0.639040 0.338936 0.563927 O\n0.139138 0.838904 0.563893 O\n0.860926 0.161220 0.436206 O\n0.360730 0.660982 0.435967 O\n0.693937 0.028921 0.755878 O\n0.193715 0.528802 0.755769 O\n0.806517 0.471231 0.243994 O\n0.306006 0.971073 0.244291 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.6482328290056985,
"density_atomic": 0.09339968100043326,
"volume": 513.9203848006433,
"volume_molar": 6.447710201464247,
"formula_full": "Li2 V2 P8 H8 O28",
"formula_reduced": "LiVP4(H2O7)2",
"formula_anonymous": "ABC4D4E14",
"energy": -341.66418318,
"energy_per_atom": -7.11800381625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.02818318,
"band_gap": 2.1292,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.3935073,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.587000Z",
"spacegroup": 2
},
{
"id": "mp-1192993",
"created_at": "2022-09-04T14:45:27.214778Z",
"structure_string": "Be2 Cu2 O10 F8\n1.0\n4.966954 0.000000 0.000000\n-1.549816 6.334792 0.000000\n-0.027361 -0.830356 9.109295\nBe Cu O F\n2 2 10 8\ndirect\n0.583032 0.966161 0.257724 Be\n0.416968 0.033839 0.742276 Be\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.722854 0.365767 0.037879 O\n0.277146 0.634233 0.962121 O\n0.004930 0.252657 0.104185 O\n0.995070 0.747343 0.895815 O\n0.336030 0.483765 0.423103 O\n0.663970 0.516235 0.576897 O\n0.988663 0.269474 0.590610 O\n0.011337 0.730526 0.409390 O\n0.588347 0.417462 0.137882 O\n0.411653 0.582538 0.862118 O\n0.743639 0.853215 0.121889 F\n0.256361 0.146785 0.878111 F\n0.791958 0.191284 0.295305 F\n0.208042 0.808716 0.704695 F\n0.566117 0.827165 0.385230 F\n0.433883 0.172835 0.614770 F\n0.316417 0.982859 0.185137 F\n0.683583 0.017141 0.814863 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Be",
"Cu",
"O",
"F"
],
"chemical_system": "Be-Cu-F-O",
"density": 2.6481998972620846,
"density_atomic": 0.07675654477870449,
"volume": 286.62050986567766,
"volume_molar": 7.845768432336727,
"formula_full": "Be2 Cu2 O10 F8",
"formula_reduced": "BeCuO5F4",
"formula_anonymous": "ABC4D5",
"energy": -100.72302641000002,
"energy_per_atom": -4.578319382272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.41702641,
"band_gap": 0.3711,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9978509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.221000Z",
"spacegroup": 2
},
{
"id": "mp-773023",
"created_at": "2022-09-04T14:44:24.815645Z",
"structure_string": "Li8 Cr8 Si24 O60\n1.0\n7.295882 -8.815910 0.000000\n7.295882 8.815910 0.000000\n0.000000 0.000000 10.263347\nLi Cr Si O\n8 8 24 60\ndirect\n0.500424 0.999576 0.750000 Li\n0.999576 0.500424 0.250000 Li\n0.399407 0.600593 0.726285 Li\n0.899407 0.100593 0.773715 Li\n0.100593 0.899407 0.226285 Li\n0.600593 0.399407 0.273715 Li\n0.000424 0.499576 0.750000 Li\n0.499576 0.000424 0.250000 Li\n0.242917 0.242917 0.000000 Cr\n0.340440 0.159560 0.250000 Cr\n0.159560 0.340440 0.750000 Cr\n0.257083 0.257083 0.500000 Cr\n0.742917 0.742917 0.500000 Cr\n0.840440 0.659560 0.250000 Cr\n0.659560 0.840440 0.750000 Cr\n0.757083 0.757083 0.000000 Cr\n0.034278 0.186616 0.192340 Si\n0.186616 0.034279 0.807660 Si\n0.695237 0.083509 0.962888 Si\n0.583509 0.195237 0.462888 Si\n0.195237 0.583509 0.537112 Si\n0.083509 0.695237 0.037112 Si\n0.465722 0.313384 0.692340 Si\n0.313384 0.465722 0.307660 Si\n0.762340 0.020255 0.489289 Si\n0.262340 0.520255 0.010711 Si\n0.020255 0.762340 0.510711 Si\n0.520255 0.262340 0.989289 Si\n0.237660 0.979745 0.510711 Si\n0.979745 0.237660 0.489289 Si\n0.479745 0.737660 0.010711 Si\n0.737660 0.479745 0.989289 Si\n0.534278 0.686616 0.307660 Si\n0.686616 0.534278 0.692340 Si\n0.804763 0.416491 0.462888 Si\n0.916491 0.304763 0.962888 Si\n0.416491 0.804763 0.537112 Si\n0.304763 0.916491 0.037112 Si\n0.965722 0.813384 0.807660 Si\n0.813384 0.965721 0.192340 Si\n0.247598 0.026408 0.662974 O\n0.026408 0.247598 0.337026 O\n0.160579 0.150975 0.158270 O\n0.150975 0.160579 0.841730 O\n0.092122 0.245272 0.585996 O\n0.245272 0.092122 0.414004 O\n0.407878 0.254728 0.085996 O\n0.254728 0.407878 0.914004 O\n0.339421 0.349025 0.658270 O\n0.349025 0.339421 0.341730 O\n0.516932 0.154981 0.329237 O\n0.654981 0.016932 0.829237 O\n0.016932 0.654981 0.170763 O\n0.154981 0.516932 0.670763 O\n0.496093 0.214618 0.586282 O\n0.714618 0.996093 0.086282 O\n0.996093 0.714618 0.913718 O\n0.214618 0.496093 0.413718 O\n0.655933 0.094072 0.517591 O\n0.594072 0.155933 0.017591 O\n0.155933 0.594072 0.982409 O\n0.094072 0.655933 0.482409 O\n0.252402 0.473592 0.162974 O\n0.473592 0.252402 0.837026 O\n0.065832 0.934168 0.814034 O\n0.390231 0.609769 0.979694 O\n0.934168 0.065832 0.185966 O\n0.675221 0.324779 0.433618 O\n0.890231 0.109769 0.520306 O\n0.824779 0.175221 0.933618 O\n0.565832 0.434168 0.685966 O\n0.609769 0.390231 0.020306 O\n0.434168 0.565832 0.314034 O\n0.175221 0.824779 0.066382 O\n0.109769 0.890231 0.479694 O\n0.324779 0.675221 0.566382 O\n0.526408 0.747598 0.162974 O\n0.747598 0.526408 0.837026 O\n0.405928 0.844067 0.982409 O\n0.844067 0.405928 0.017591 O\n0.905928 0.344067 0.517591 O\n0.344067 0.905928 0.482409 O\n0.503907 0.785382 0.413718 O\n0.003907 0.285382 0.086282 O\n0.785382 0.503907 0.586282 O\n0.285382 0.003907 0.913718 O\n0.983068 0.345019 0.829237 O\n0.483068 0.845019 0.670763 O\n0.845019 0.483068 0.329237 O\n0.345019 0.983068 0.170763 O\n0.660579 0.650975 0.341730 O\n0.650975 0.660579 0.658270 O\n0.745272 0.592122 0.085996 O\n0.592122 0.745272 0.914004 O\n0.907878 0.754728 0.414004 O\n0.754728 0.907878 0.585996 O\n0.849025 0.839421 0.158270 O\n0.839421 0.849025 0.841730 O\n0.752402 0.973592 0.337026 O\n0.973592 0.752402 0.662974 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Li-O-Si",
"density": 2.6481527117074304,
"density_atomic": 0.07574187337825246,
"volume": 1320.2736549781816,
"volume_molar": 7.950873791998285,
"formula_full": "Li8 Cr8 Si24 O60",
"formula_reduced": "Li2Cr2(Si2O5)3",
"formula_anonymous": "A2B2C6D15",
"energy": -808.7053555000001,
"energy_per_atom": -8.087053555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -751.4933555,
"band_gap": 2.8684000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.505000Z",
"spacegroup": 64
},
{
"id": "mp-1215128",
"created_at": "2022-09-04T14:46:26.126947Z",
"structure_string": "Cs4 Mg2 Cr4 H24 O28\n1.0\n-6.307503 0.000000 1.847300\n0.088242 0.000000 -9.735207\n0.000000 -12.905480 0.000000\nCs Mg Cr H O\n4 2 4 24 28\ndirect\n0.844092 0.607435 0.147180 Cs\n0.155908 0.392565 0.852820 Cs\n0.155908 0.892565 0.647180 Cs\n0.844092 0.107435 0.352820 Cs\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.761910 0.607335 0.849242 Cr\n0.238090 0.392665 0.150758 Cr\n0.238090 0.892665 0.349242 Cr\n0.761910 0.107335 0.650758 Cr\n0.569567 0.767154 0.592670 H\n0.430433 0.232846 0.407330 H\n0.430433 0.732846 0.092670 H\n0.569567 0.267154 0.907330 H\n0.801534 0.705603 0.403450 H\n0.198466 0.294397 0.596550 H\n0.198466 0.794397 0.903450 H\n0.801534 0.205603 0.096550 H\n0.511304 0.654204 0.683297 H\n0.488696 0.345796 0.316703 H\n0.488696 0.845796 0.183297 H\n0.511304 0.154204 0.816703 H\n0.835945 0.521911 0.624878 H\n0.164055 0.478089 0.375122 H\n0.164055 0.978089 0.124878 H\n0.835945 0.021911 0.875122 H\n0.421565 0.772509 0.864943 H\n0.578435 0.227491 0.135057 H\n0.578435 0.727491 0.364943 H\n0.421565 0.272509 0.635057 H\n0.849081 0.910232 0.961740 H\n0.150919 0.089768 0.038260 H\n0.150919 0.589768 0.461740 H\n0.849081 0.410232 0.538260 H\n0.920208 0.732482 0.924961 O\n0.079792 0.267518 0.075039 O\n0.079792 0.767518 0.424961 O\n0.920208 0.232482 0.575039 O\n0.686870 0.953091 0.586384 O\n0.313130 0.046909 0.413616 O\n0.313130 0.546909 0.086384 O\n0.686870 0.453091 0.913616 O\n0.350262 0.844827 0.887806 O\n0.649738 0.155173 0.112194 O\n0.649738 0.655173 0.387806 O\n0.350262 0.344827 0.612194 O\n0.545383 0.654977 0.813714 O\n0.454617 0.345023 0.186286 O\n0.454617 0.845023 0.313714 O\n0.545383 0.154977 0.686286 O\n0.494413 0.664580 0.606991 O\n0.505587 0.335420 0.393009 O\n0.505587 0.835420 0.106991 O\n0.494413 0.164580 0.893009 O\n0.795821 0.993069 0.948344 O\n0.204179 0.006931 0.051656 O\n0.204179 0.506931 0.448344 O\n0.795821 0.493069 0.551656 O\n0.898421 0.588739 0.744590 O\n0.101579 0.411261 0.255410 O\n0.101579 0.911261 0.244590 O\n0.898421 0.088739 0.755410 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Cs",
"Mg",
"Cr",
"H",
"O"
],
"chemical_system": "Cr-Cs-H-Mg-O",
"density": 2.6480833903466925,
"density_atomic": 0.07844573051619085,
"volume": 790.3553143303761,
"volume_molar": 7.676824118244467,
"formula_full": "Cs4 Mg2 Cr4 H24 O28",
"formula_reduced": "Cs2MgCr2(H6O7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -367.2612378600001,
"energy_per_atom": -5.923568352580647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.02923786,
"band_gap": 3.2252,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.84e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.851000Z",
"spacegroup": 14
},
{
"id": "mp-23067",
"created_at": "2022-09-04T14:42:52.258083Z",
"structure_string": "K2 Pd1 Cl6\n1.0\n0.000000 4.994409 4.994409\n4.994409 0.000000 4.994409\n4.994409 4.994409 0.000000\nK Pd Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Pd\n0.765019 0.765019 0.234981 Cl\n0.765019 0.234981 0.765019 Cl\n0.234981 0.765019 0.234981 Cl\n0.234981 0.234981 0.765019 Cl\n0.234981 0.765019 0.765019 Cl\n0.765019 0.234981 0.234981 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
"K",
"Pd",
"Cl"
],
"chemical_system": "Cl-K-Pd",
"density": 2.648031660891656,
"density_atomic": 0.03612103618437286,
"volume": 249.16228742888873,
"volume_molar": 16.672115188670517,
"formula_full": "K2 Pd1 Cl6",
"formula_reduced": "K2PdCl6",
"formula_anonymous": "AB2C6",
"energy": -32.46214719,
"energy_per_atom": -3.6069052433333337,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.77814719,
"band_gap": 1.2027,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020946,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.260000Z",
"spacegroup": 225
},
{
"id": "mp-770528",
"created_at": "2022-09-04T14:46:26.031213Z",
"structure_string": "Li40 Mn8 O32\n1.0\n12.804222 0.000000 0.000000\n0.000000 12.804222 0.000000\n0.000000 0.000000 4.701737\nLi Mn O\n40 8 32\ndirect\n0.764005 0.235995 0.000000 Li\n0.735995 0.264005 0.500000 Li\n0.235995 0.235995 0.000000 Li\n0.264005 0.264005 0.500000 Li\n0.106849 0.359760 0.556502 Li\n0.893151 0.359760 0.556502 Li\n0.371918 0.371918 0.000000 Li\n0.628082 0.371918 0.000000 Li\n0.859760 0.393151 0.056502 Li\n0.140240 0.393151 0.056502 Li\n0.000000 0.500000 0.107978 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.607978 Li\n0.859760 0.606849 0.056502 Li\n0.140240 0.606849 0.056502 Li\n0.371918 0.628082 0.000000 Li\n0.628082 0.628082 0.000000 Li\n0.893151 0.640240 0.556502 Li\n0.106849 0.640240 0.556502 Li\n0.235995 0.764005 0.000000 Li\n0.264005 0.735995 0.500000 Li\n0.764005 0.764005 0.000000 Li\n0.735995 0.735995 0.500000 Li\n0.393151 0.859760 0.943498 Li\n0.606849 0.859760 0.943498 Li\n0.871918 0.871918 0.500000 Li\n0.128082 0.871918 0.500000 Li\n0.359760 0.893151 0.443498 Li\n0.640240 0.893151 0.443498 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.892022 Li\n0.500000 0.000000 0.392022 Li\n0.359760 0.106849 0.443498 Li\n0.640240 0.106849 0.443498 Li\n0.871918 0.128082 0.500000 Li\n0.128082 0.128082 0.500000 Li\n0.393151 0.140240 0.943498 Li\n0.606849 0.140240 0.943498 Li\n0.500000 0.271159 0.462613 Mn\n0.271159 0.500000 0.537387 Mn\n0.728841 0.500000 0.537387 Mn\n0.500000 0.728841 0.462613 Mn\n0.000000 0.771159 0.037387 Mn\n0.771159 0.000000 0.962613 Mn\n0.228841 0.000000 0.962613 Mn\n0.000000 0.228841 0.037387 Mn\n0.875027 0.256213 0.262217 O\n0.124973 0.256213 0.262217 O\n0.756213 0.375027 0.762217 O\n0.243787 0.375027 0.762217 O\n0.000000 0.378405 0.845464 O\n0.500000 0.376236 0.751695 O\n0.878405 0.500000 0.345464 O\n0.376236 0.500000 0.248305 O\n0.623764 0.500000 0.248305 O\n0.121595 0.500000 0.345464 O\n0.500000 0.623764 0.751695 O\n0.000000 0.621595 0.845464 O\n0.243787 0.624973 0.762217 O\n0.756213 0.624973 0.762217 O\n0.875027 0.743787 0.262217 O\n0.124973 0.743787 0.262217 O\n0.375027 0.756213 0.237783 O\n0.624973 0.756213 0.237783 O\n0.743787 0.875027 0.737783 O\n0.256213 0.875027 0.737783 O\n0.500000 0.878405 0.654536 O\n0.000000 0.876236 0.748305 O\n0.876236 0.000000 0.251695 O\n0.123764 0.000000 0.251695 O\n0.378405 0.000000 0.154536 O\n0.621595 0.000000 0.154536 O\n0.000000 0.123764 0.748305 O\n0.500000 0.121595 0.654536 O\n0.743787 0.124973 0.737783 O\n0.256213 0.124973 0.737783 O\n0.375027 0.243787 0.237783 O\n0.624973 0.243787 0.237783 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 2.6477713769977167,
"density_atomic": 0.10378277140199206,
"volume": 770.8408526703156,
"volume_molar": 5.802640147923827,
"formula_full": "Li40 Mn8 O32",
"formula_reduced": "Li5MnO4",
"formula_anonymous": "AB4C5",
"energy": -456.58395542000005,
"energy_per_atom": -5.707299442750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -421.25595542,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002849,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.251000Z",
"spacegroup": 137
},
{
"id": "mp-1221385",
"created_at": "2022-09-04T14:43:52.741055Z",
"structure_string": "Na2 Br1 Cl1\n1.0\n6.885434 -2.075568 0.000000\n6.885434 2.075568 0.000000\n6.259768 0.000000 3.540125\nNa Br Cl\n2 1 1\ndirect\n0.253582 0.253582 0.253582 Na\n0.746418 0.746418 0.746418 Na\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-Na",
"density": 2.647676700771717,
"density_atomic": 0.039531483511033916,
"volume": 101.1851730503241,
"volume_molar": 15.233783873350257,
"formula_full": "Na2 Br1 Cl1",
"formula_reduced": "Na2BrCl",
"formula_anonymous": "ABC2",
"energy": -14.0160479,
"energy_per_atom": -3.504011975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.8680479,
"band_gap": 4.223,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009851,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.672000Z",
"spacegroup": 166
},
{
"id": "mp-540310",
"created_at": "2022-09-04T14:41:25.207914Z",
"structure_string": "Li4 Mo2 P10 O30\n1.0\n13.553151 0.000000 0.000000\n0.000000 5.335602 0.000000\n0.000000 1.914288 8.754185\nLi Mo P O\n4 2 10 30\ndirect\n0.377159 0.055569 0.920314 Li\n0.622841 0.944431 0.079686 Li\n0.122841 0.055569 0.920314 Li\n0.877159 0.944431 0.079686 Li\n0.000000 0.500000 0.500000 Mo\n0.500000 0.500000 0.500000 Mo\n0.857808 0.993642 0.516852 P\n0.642192 0.993642 0.516852 P\n0.250000 0.542563 0.984740 P\n0.142192 0.006358 0.483148 P\n0.422797 0.337024 0.181033 P\n0.077203 0.337024 0.181033 P\n0.750000 0.457437 0.015260 P\n0.577203 0.662976 0.818967 P\n0.357808 0.006358 0.483148 P\n0.922797 0.662976 0.818967 P\n0.507040 0.521140 0.735247 O\n0.073052 0.137865 0.574561 O\n0.036996 0.188713 0.071350 O\n0.573052 0.862135 0.425439 O\n0.007040 0.478860 0.264753 O\n0.750000 0.932455 0.462381 O\n0.132007 0.722341 0.495656 O\n0.926948 0.862135 0.425439 O\n0.342352 0.544792 0.102211 O\n0.144467 0.146005 0.306867 O\n0.367993 0.722341 0.495656 O\n0.536996 0.811287 0.928650 O\n0.250000 0.805531 0.882978 O\n0.855533 0.853995 0.693133 O\n0.355533 0.146005 0.306867 O\n0.750000 0.701576 0.072753 O\n0.250000 0.298424 0.927247 O\n0.250000 0.067545 0.537619 O\n0.157648 0.544792 0.102211 O\n0.867993 0.277659 0.504344 O\n0.963004 0.811287 0.928650 O\n0.644467 0.853995 0.693133 O\n0.463004 0.188713 0.071350 O\n0.657648 0.455208 0.897789 O\n0.632007 0.277659 0.504344 O\n0.842352 0.455208 0.897789 O\n0.492960 0.478860 0.264753 O\n0.750000 0.194469 0.117022 O\n0.426948 0.137865 0.574561 O\n0.992960 0.521140 0.735247 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Mo",
"P",
"O"
],
"chemical_system": "Li-Mo-O-P",
"density": 2.6476301697479316,
"density_atomic": 0.07266385052941773,
"volume": 633.0520563505927,
"volume_molar": 8.287670851632003,
"formula_full": "Li4 Mo2 P10 O30",
"formula_reduced": "Li2Mo(PO3)5",
"formula_anonymous": "AB2C5D15",
"energy": -350.38841577,
"energy_per_atom": -7.6171394732608695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.37441577,
"band_gap": 4.4309,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9990118,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.314000Z",
"spacegroup": 11
}
]
}