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{
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"results": [
{
"id": "mp-1111697",
"created_at": "2022-09-04T14:43:17.420563Z",
"structure_string": "Na3 Y1 Br6\n1.0\n0.000000 5.637489 5.637489\n5.637489 0.000000 5.637489\n5.637489 5.637489 0.000000\nNa Y Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Y\n0.753572 0.246428 0.246428 Br\n0.246428 0.246428 0.753572 Br\n0.246428 0.753572 0.753572 Br\n0.246428 0.753572 0.246428 Br\n0.753572 0.246428 0.753572 Br\n0.753572 0.753572 0.246428 Br\n",
"nsites": 10,
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"elements": [
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"Y",
"Br"
],
"chemical_system": "Br-Na-Y",
"density": 2.953284757620344,
"density_atomic": 0.02790698261892802,
"volume": 358.3332579000304,
"volume_molar": 21.57933318063365,
"formula_full": "Na3 Y1 Br6",
"formula_reduced": "Na3YBr6",
"formula_anonymous": "AB3C6",
"energy": -39.03895252,
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"spacegroup": 225
},
{
"id": "mp-772024",
"created_at": "2022-09-04T14:43:23.951242Z",
"structure_string": "Ba12 La4 Br36\n1.0\n7.538961 0.000000 0.000000\n0.000000 8.100884 0.000000\n0.000000 1.134688 31.514791\nBa La Br\n12 4 36\ndirect\n0.971804 0.680455 0.933179 Ba\n0.003671 0.708902 0.691931 Ba\n0.028196 0.680455 0.433179 Ba\n0.996329 0.708902 0.191931 Ba\n0.987626 0.314866 0.569951 Ba\n0.984301 0.282646 0.808437 Ba\n0.012374 0.314866 0.069951 Ba\n0.015699 0.282646 0.308437 Ba\n0.524869 0.217283 0.692007 Ba\n0.516102 0.180727 0.930865 Ba\n0.475131 0.217283 0.192007 Ba\n0.483898 0.180727 0.430865 Ba\n0.519713 0.796111 0.806659 La\n0.544897 0.820480 0.566963 La\n0.480287 0.796111 0.306659 La\n0.455103 0.820480 0.066963 La\n0.795052 0.977339 0.868217 Br\n0.813568 0.983249 0.752782 Br\n0.809004 0.992466 0.627268 Br\n0.204948 0.977339 0.368217 Br\n0.186432 0.983249 0.252782 Br\n0.702320 0.890661 0.994090 Br\n0.190996 0.992466 0.127268 Br\n0.334213 0.847046 0.891645 Br\n0.297680 0.890661 0.494090 Br\n0.401180 0.840760 0.708310 Br\n0.665787 0.847046 0.391645 Br\n0.598820 0.840760 0.208310 Br\n0.162759 0.647208 0.795952 Br\n0.212512 0.650695 0.599301 Br\n0.837241 0.647208 0.295952 Br\n0.787488 0.650695 0.099301 Br\n0.742572 0.588504 0.511602 Br\n0.677812 0.509942 0.866545 Br\n0.691046 0.515418 0.752363 Br\n0.697358 0.528107 0.627623 Br\n0.257428 0.588504 0.011602 Br\n0.322188 0.509942 0.366545 Br\n0.308954 0.515418 0.252363 Br\n0.302642 0.528107 0.127623 Br\n0.762918 0.399151 0.990095 Br\n0.237082 0.399151 0.490095 Br\n0.149340 0.343609 0.900846 Br\n0.108407 0.322354 0.698618 Br\n0.850660 0.343609 0.400846 Br\n0.891593 0.322354 0.198618 Br\n0.395200 0.146196 0.797616 Br\n0.357056 0.122086 0.598432 Br\n0.604800 0.146196 0.297616 Br\n0.642944 0.122086 0.098432 Br\n0.755094 0.063001 0.510517 Br\n0.244906 0.063001 0.010517 Br\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ba",
"La",
"Br"
],
"chemical_system": "Ba-Br-La",
"density": 4.3829059577736045,
"density_atomic": 0.02701749018037423,
"volume": 1924.6791486861837,
"volume_molar": 22.2897860600484,
"formula_full": "Ba12 La4 Br36",
"formula_reduced": "Ba3LaBr9",
"formula_anonymous": "AB3C9",
"energy": -233.08966344,
"energy_per_atom": -4.4824935276923075,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -213.86566344,
"band_gap": 3.0352,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0056051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.107000Z",
"spacegroup": 7
},
{
"id": "mp-1211631",
"created_at": "2022-09-04T14:43:15.104503Z",
"structure_string": "K6 Tb2 B4 O12\n1.0\n5.597851 0.000000 0.000000\n0.000000 6.877219 0.000000\n0.000000 0.000000 9.488851\nK Tb B O\n6 2 4 12\ndirect\n0.000000 0.267089 0.667846 K\n0.000000 0.732911 0.332154 K\n0.500000 0.232911 0.167846 K\n0.500000 0.767089 0.832154 K\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Tb\n0.000000 0.262597 0.333879 B\n0.000000 0.737403 0.666121 B\n0.500000 0.237403 0.833879 B\n0.500000 0.762597 0.166121 B\n0.215839 0.298598 0.403367 O\n0.784161 0.701402 0.596633 O\n0.215839 0.701402 0.596633 O\n0.284161 0.201402 0.903367 O\n0.784161 0.298598 0.403367 O\n0.715839 0.798598 0.096633 O\n0.284161 0.798598 0.096633 O\n0.715839 0.201402 0.903367 O\n0.000000 0.193397 0.196017 O\n0.000000 0.806603 0.803983 O\n0.500000 0.306603 0.696017 O\n0.500000 0.693397 0.303983 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"K",
"Tb",
"B",
"O"
],
"chemical_system": "B-K-O-Tb",
"density": 3.5805489158387473,
"density_atomic": 0.06569970593804714,
"volume": 365.2984386662443,
"volume_molar": 9.166160904401458,
"formula_full": "K6 Tb2 B4 O12",
"formula_reduced": "K3Tb(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -170.20979668,
"energy_per_atom": -7.092074861666667,
"energy_above_hull": null,
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"band_gap": 3.2054,
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"total_magnetization": 3.75e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.077000Z",
"spacegroup": 58
},
{
"id": "mp-1228438",
"created_at": "2022-09-04T14:43:12.702607Z",
"structure_string": "Al2 Zn1 S4\n1.0\n3.681018 0.000000 0.000000\n0.000000 6.164727 0.000000\n0.000000 0.038190 6.636340\nAl Zn S\n2 1 4\ndirect\n0.500000 0.519511 0.169995 Al\n0.500000 0.974652 0.848631 Al\n0.000000 0.509727 0.655261 Zn\n0.000000 0.889532 0.657146 S\n0.500000 0.874704 0.163634 S\n0.500000 0.362327 0.844788 S\n0.000000 0.369547 0.327195 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Al",
"Zn",
"S"
],
"chemical_system": "Al-S-Zn",
"density": 2.730521370132595,
"density_atomic": 0.04648230132992791,
"volume": 150.5949533418004,
"volume_molar": 12.955771525285064,
"formula_full": "Al2 Zn1 S4",
"formula_reduced": "Al2ZnS4",
"formula_anonymous": "AB2C4",
"energy": -33.98449099,
"energy_per_atom": -4.854927284285714,
"energy_above_hull": null,
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"energy_uncorrected": -31.97249099,
"band_gap": 1.7538999999999998,
"is_gap_direct": true,
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"total_magnetization": 6.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.009000Z",
"spacegroup": 6
},
{
"id": "mp-695829",
"created_at": "2022-09-04T14:43:16.037201Z",
"structure_string": "Rb3 H3 Se3 O12\n1.0\n-4.677634 0.000000 0.000000\n-0.083267 -7.664865 0.000000\n2.260706 3.802981 9.798648\nRb H Se O\n3 3 3 12\ndirect\n0.997353 0.488415 0.000416 Rb\n0.421190 0.919904 0.669353 Rb\n0.580393 0.253209 0.330680 Rb\n0.453438 0.875362 0.006882 H\n0.861738 0.550305 0.684269 H\n0.138246 0.866815 0.317009 H\n0.988735 0.999005 0.997054 Se\n0.303253 0.408960 0.665105 Se\n0.699492 0.744778 0.334891 Se\n0.707356 0.837217 0.938780 O\n0.286986 0.888612 0.060660 O\n0.062995 0.057195 0.872678 O\n0.949864 0.183005 0.130178 O\n0.532423 0.516496 0.610658 O\n0.467966 0.907805 0.389811 O\n0.095985 0.237692 0.537522 O\n0.908514 0.698281 0.462022 O\n0.077222 0.585741 0.737813 O\n0.923062 0.848069 0.262562 O\n0.470563 0.346593 0.792644 O\n0.535326 0.556952 0.206234 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Rb",
"H",
"Se",
"O"
],
"chemical_system": "H-O-Rb-Se",
"density": 3.2533439135641626,
"density_atomic": 0.059775386159920306,
"volume": 351.315170826627,
"volume_molar": 10.074616237339969,
"formula_full": "Rb3 H3 Se3 O12",
"formula_reduced": "RbHSeO4",
"formula_anonymous": "ABCD4",
"energy": -114.60254788,
"energy_per_atom": -5.457264184761905,
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"energy_uncorrected": -106.35854788,
"band_gap": 3.6169,
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"total_magnetization": 0.0022135,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.765000Z",
"spacegroup": 1
},
{
"id": "mp-866097",
"created_at": "2022-09-04T14:43:19.164596Z",
"structure_string": "Cu2 H12 Br2 N4\n1.0\n6.435825 3.337927 0.000000\n-6.435825 3.337927 0.000000\n0.000000 2.419102 5.277651\nCu H Br N\n2 12 2 4\ndirect\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.588815 0.819958 0.287083 H\n0.180042 0.411185 0.212917 H\n0.598264 0.854911 0.991715 H\n0.145089 0.401736 0.508285 H\n0.911016 0.288322 0.412473 H\n0.711678 0.088984 0.087527 H\n0.288322 0.911016 0.912473 H\n0.088984 0.711678 0.587527 H\n0.854911 0.598264 0.491715 H\n0.401736 0.145089 0.008285 H\n0.819958 0.588815 0.787083 H\n0.411185 0.180042 0.712917 H\n0.363360 0.636640 0.750000 Br\n0.636640 0.363360 0.250000 Br\n0.695165 0.936160 0.099867 N\n0.063840 0.304835 0.400133 N\n0.936160 0.695164 0.599867 N\n0.304835 0.063840 0.900133 N\n",
"nsites": 20,
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"elements": [
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"Br",
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],
"chemical_system": "Br-Cu-H-N",
"density": 2.5998766115174887,
"density_atomic": 0.08820196714863944,
"volume": 226.75231229588863,
"volume_molar": 6.827671711506601,
"formula_full": "Cu2 H12 Br2 N4",
"formula_reduced": "CuH6BrN2",
"formula_anonymous": "ABC2D6",
"energy": -96.08771147,
"energy_per_atom": -4.8043855735,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:07.034000Z",
"spacegroup": 15
},
{
"id": "mp-1178795",
"created_at": "2022-09-04T14:43:19.904851Z",
"structure_string": "Yb4 Be4 F16\n1.0\n7.575404 1.050085 0.609732\n-1.399900 7.881722 -1.156849\n0.408558 -0.731823 5.249292\nYb Be F\n4 4 16\ndirect\n0.865993 0.904181 0.734839 Yb\n0.415056 0.879691 0.717437 Yb\n0.133997 0.095761 0.265163 Yb\n0.584970 0.120282 0.282587 Yb\n0.801105 0.485364 0.316543 Be\n0.198881 0.514601 0.683393 Be\n0.854605 0.355514 0.751788 Be\n0.145430 0.644525 0.248199 Be\n0.046757 0.815959 0.336690 F\n0.258832 0.634511 0.481401 F\n0.656730 0.007761 0.579405 F\n0.869500 0.099892 0.126533 F\n0.010270 0.486931 0.245072 F\n0.989709 0.513192 0.755037 F\n0.737399 0.391294 0.033713 F\n0.953279 0.184064 0.663259 F\n0.272133 0.340127 0.536216 F\n0.130493 0.900067 0.873400 F\n0.262616 0.608777 0.966289 F\n0.614292 0.866379 0.979134 F\n0.727721 0.659896 0.463925 F\n0.343303 0.992183 0.420567 F\n0.385726 0.133575 0.020876 F\n0.741205 0.365478 0.518531 F\n",
"nsites": 24,
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"Be",
"F"
],
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"density": 5.47792341383581,
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"volume": 312.8887287142276,
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"formula_full": "Yb4 Be4 F16",
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"formula_anonymous": "ABC4",
"energy": -146.62803347,
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"spacegroup": 2
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{
"id": "mp-4655",
"created_at": "2022-09-04T14:43:21.014201Z",
"structure_string": "Sr4 Tl8 O16\n1.0\n3.475013 0.000000 0.000000\n0.000000 10.216778 0.000000\n0.000000 0.000000 11.937509\nSr Tl O\n4 8 16\ndirect\n0.250000 0.245462 0.348290 Sr\n0.750000 0.754538 0.651710 Sr\n0.250000 0.745462 0.151710 Sr\n0.750000 0.254538 0.848290 Sr\n0.250000 0.579901 0.892400 Tl\n0.750000 0.420099 0.107600 Tl\n0.250000 0.079901 0.607600 Tl\n0.750000 0.920099 0.392400 Tl\n0.250000 0.575195 0.390244 Tl\n0.750000 0.424805 0.609756 Tl\n0.250000 0.075195 0.109756 Tl\n0.750000 0.924805 0.890244 Tl\n0.250000 0.587788 0.574133 O\n0.750000 0.412212 0.425867 O\n0.250000 0.087788 0.925867 O\n0.750000 0.912212 0.074133 O\n0.250000 0.478757 0.220430 O\n0.750000 0.521243 0.779570 O\n0.250000 0.978757 0.279570 O\n0.750000 0.021243 0.720430 O\n0.250000 0.875108 0.525123 O\n0.750000 0.124892 0.474877 O\n0.250000 0.375108 0.974877 O\n0.750000 0.624892 0.025123 O\n0.750000 0.710698 0.320585 O\n0.250000 0.289302 0.679415 O\n0.750000 0.210698 0.179415 O\n0.250000 0.789302 0.820585 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 8.782352576581053,
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"volume": 423.8225911752882,
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"formula_full": "Sr4 Tl8 O16",
"formula_reduced": "SrTl2O4",
"formula_anonymous": "AB2C4",
"energy": -153.05260022,
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"updated_at": "2021-11-28T01:36:12.918000Z",
"spacegroup": 62
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{
"id": "mp-1392",
"created_at": "2022-09-04T14:43:16.055406Z",
"structure_string": "Zn8 P16\n1.0\n7.326748 0.000000 0.000000\n0.000000 7.611821 0.000000\n0.000000 1.904724 8.690635\nZn P\n8 16\ndirect\n0.596076 0.275468 0.392507 Zn\n0.096076 0.224532 0.607493 Zn\n0.403924 0.724532 0.607493 Zn\n0.903924 0.775468 0.392507 Zn\n0.246887 0.106019 0.080741 Zn\n0.746887 0.393981 0.919259 Zn\n0.753113 0.893981 0.919259 Zn\n0.253113 0.606019 0.080741 Zn\n0.755977 0.104594 0.077974 P\n0.255977 0.395406 0.922026 P\n0.244023 0.895406 0.922026 P\n0.744023 0.604594 0.077974 P\n0.983853 0.072380 0.242012 P\n0.483853 0.427620 0.757988 P\n0.016147 0.927620 0.757988 P\n0.516147 0.572380 0.242012 P\n0.573137 0.783587 0.374577 P\n0.073137 0.716413 0.625423 P\n0.426863 0.216413 0.625423 P\n0.926863 0.283587 0.374577 P\n0.980505 0.559116 0.235134 P\n0.480505 0.940884 0.764866 P\n0.019495 0.440884 0.764866 P\n0.519495 0.059116 0.235134 P\n",
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"formula_full": "Zn8 P16",
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"updated_at": "2021-11-28T01:36:04.161000Z",
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{
"id": "mp-754021",
"created_at": "2022-09-04T14:43:16.057614Z",
"structure_string": "Ba2 Y2 Br10\n1.0\n10.207243 2.973063 0.000000\n-10.207243 2.973063 0.000000\n0.000000 0.431068 7.239955\nBa Y Br\n2 2 10\ndirect\n0.327985 0.672015 0.750000 Ba\n0.672015 0.327985 0.250000 Ba\n0.076691 0.923309 0.750000 Y\n0.923309 0.076691 0.250000 Y\n0.725254 0.788689 0.596434 Br\n0.788689 0.725254 0.096434 Br\n0.804929 0.181470 0.998181 Br\n0.628615 0.371384 0.750000 Br\n0.818530 0.195071 0.501819 Br\n0.181470 0.804929 0.498181 Br\n0.371385 0.628615 0.250000 Br\n0.195071 0.818530 0.001819 Br\n0.211311 0.274746 0.903566 Br\n0.274746 0.211311 0.403566 Br\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Y",
"Br"
],
"chemical_system": "Ba-Br-Y",
"density": 4.729372272057391,
"density_atomic": 0.03186028138270424,
"volume": 439.4185924421897,
"volume_molar": 18.901718687485275,
"formula_full": "Ba2 Y2 Br10",
"formula_reduced": "BaYBr5",
"formula_anonymous": "ABC5",
"energy": -66.27994966,
"energy_per_atom": -4.7342821185714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.93994966000001,
"band_gap": 2.8388,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002576,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.315000Z",
"spacegroup": 15
},
{
"id": "mp-1214927",
"created_at": "2022-09-04T14:43:21.692176Z",
"structure_string": "Ca1 B3 C6 O6\n1.0\n-3.666285 -4.796380 0.339635\n-4.302784 5.368917 -0.191670\n0.581517 1.039172 -24.796488\nCa B C O\n1 3 6 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 B\n0.500000 0.500000 0.000000 B\n0.000000 0.500000 0.000000 B\n0.907885 0.014773 0.742720 C\n0.092115 0.985227 0.257280 C\n0.645402 0.696534 0.984086 C\n0.354598 0.303465 0.015914 C\n0.168729 0.389484 0.004179 C\n0.831271 0.610516 0.995821 C\n0.980963 0.180556 0.756850 O\n0.019037 0.819444 0.243150 O\n0.834947 0.848644 0.728623 O\n0.165053 0.151356 0.271377 O\n0.635376 0.877061 0.968749 O\n0.364624 0.122939 0.031251 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"B",
"C",
"O"
],
"chemical_system": "B-C-Ca-O",
"density": 0.40065503643492284,
"density_atomic": 0.016047121282464574,
"volume": 997.0635678739422,
"volume_molar": 37.52785720252934,
"formula_full": "Ca1 B3 C6 O6",
"formula_reduced": "CaB3(CO)6",
"formula_anonymous": "AB3C6D6",
"energy": -113.05680549,
"energy_per_atom": -7.066050343125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.93480549,
"band_gap": 0.0345999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.9995338,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.396000Z",
"spacegroup": 2
},
{
"id": "mp-744268",
"created_at": "2022-09-04T14:43:21.941574Z",
"structure_string": "Cs4 Fe4 H16 Cl12 O8\n1.0\n7.328178 0.000000 0.000000\n0.000000 9.058408 0.000000\n0.000000 0.000000 11.594168\nCs Fe H Cl O\n4 4 16 12 8\ndirect\n0.000000 0.250000 0.648009 Cs\n0.000000 0.750000 0.851991 Cs\n0.000000 0.750000 0.351991 Cs\n0.000000 0.250000 0.148009 Cs\n0.528944 0.000000 0.750000 Fe\n0.471056 0.500000 0.750000 Fe\n0.471056 0.000000 0.250000 Fe\n0.528944 0.500000 0.250000 Fe\n0.311842 0.020477 0.943667 H\n0.688158 0.479523 0.943667 H\n0.688158 0.520477 0.556333 H\n0.311842 0.979523 0.556333 H\n0.688158 0.979523 0.056333 H\n0.311842 0.520477 0.056333 H\n0.311842 0.479523 0.443667 H\n0.688158 0.020477 0.443667 H\n0.307718 0.176864 0.881350 H\n0.692282 0.323136 0.881350 H\n0.692282 0.676864 0.618650 H\n0.307718 0.823136 0.618650 H\n0.692282 0.823136 0.118650 H\n0.307718 0.676864 0.118650 H\n0.307718 0.323136 0.381350 H\n0.692282 0.176864 0.381350 H\n0.500000 0.250000 0.652530 Cl\n0.500000 0.750000 0.847470 Cl\n0.500000 0.750000 0.347470 Cl\n0.500000 0.250000 0.152530 Cl\n0.769008 0.088740 0.889769 Cl\n0.230992 0.411260 0.889769 Cl\n0.230992 0.588740 0.610231 Cl\n0.769008 0.911260 0.610231 Cl\n0.230992 0.911260 0.110231 Cl\n0.769008 0.588740 0.110231 Cl\n0.769008 0.411260 0.389769 Cl\n0.230992 0.088740 0.389769 Cl\n0.316178 0.069404 0.867304 O\n0.683822 0.430596 0.867304 O\n0.683822 0.569404 0.632696 O\n0.316178 0.930596 0.632696 O\n0.683822 0.930596 0.132696 O\n0.316178 0.569404 0.132696 O\n0.316178 0.430596 0.367304 O\n0.683822 0.069404 0.367304 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
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"Fe",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-Cs-Fe-H-O",
"density": 2.8578094780222423,
"density_atomic": 0.05716960609508716,
"volume": 769.6397265151197,
"volume_molar": 10.533815380822627,
"formula_full": "Cs4 Fe4 H16 Cl12 O8",
"formula_reduced": "CsFeH4Cl3O2",
"formula_anonymous": "ABC2D3E4",
"energy": -219.19706471,
"energy_per_atom": -4.981751470681818,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -197.30906471000003,
"band_gap": 3.8219,
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"total_magnetization": 16.0004478,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.547000Z",
"spacegroup": 54
}
]
}