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=-nelements&page=26",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=24",
"results": [
{
"id": "mp-556622",
"created_at": "2022-09-04T14:40:00.460053Z",
"structure_string": "Tl16 Os8 C8 Br16 O8 F24\n1.0\n12.031761 0.000000 0.000000\n0.000000 11.524739 0.000000\n0.000000 11.110902 14.085431\nTl Os C Br O F\n16 8 8 16 8 24\ndirect\n0.937915 0.500853 0.369999 Tl\n0.062085 0.499147 0.630001 Tl\n0.835997 0.488164 0.063234 Tl\n0.437915 0.499147 0.130001 Tl\n0.443344 0.986697 0.650253 Tl\n0.664003 0.488164 0.563234 Tl\n0.335997 0.511836 0.436766 Tl\n0.943344 0.013303 0.849747 Tl\n0.156183 0.212605 0.265748 Tl\n0.343817 0.212605 0.765748 Tl\n0.562085 0.500853 0.869999 Tl\n0.843817 0.787395 0.734252 Tl\n0.164003 0.511836 0.936766 Tl\n0.656183 0.787395 0.234252 Tl\n0.556656 0.013303 0.349747 Tl\n0.056656 0.986697 0.150253 Tl\n0.106026 0.180582 0.611871 Os\n0.099010 0.640335 0.095523 Os\n0.900990 0.359665 0.904477 Os\n0.400990 0.640335 0.595523 Os\n0.393974 0.180582 0.111871 Os\n0.606026 0.819418 0.888129 Os\n0.893974 0.819418 0.388129 Os\n0.599010 0.359665 0.404477 Os\n0.673587 0.184651 0.476265 C\n0.400553 0.152075 0.022929 C\n0.173587 0.815349 0.023735 C\n0.326413 0.815349 0.523735 C\n0.826413 0.184651 0.976265 C\n0.099447 0.152075 0.522929 C\n0.599447 0.847925 0.977071 C\n0.900553 0.847925 0.477071 C\n0.387254 0.911891 0.245950 Br\n0.932834 0.759425 0.103618 Br\n0.315406 0.575197 0.742707 Br\n0.887254 0.088109 0.254050 Br\n0.567166 0.759425 0.603618 Br\n0.100064 0.812227 0.380316 Br\n0.112746 0.911891 0.745950 Br\n0.612746 0.088109 0.754050 Br\n0.684594 0.424803 0.257293 Br\n0.600064 0.187773 0.119684 Br\n0.432834 0.240575 0.396382 Br\n0.899936 0.187773 0.619684 Br\n0.399936 0.812227 0.880316 Br\n0.184594 0.575197 0.242707 Br\n0.815406 0.424803 0.757293 Br\n0.067166 0.240575 0.896382 Br\n0.092091 0.135584 0.464555 O\n0.280215 0.930224 0.478761 O\n0.407909 0.135584 0.964555 O\n0.219785 0.930224 0.978761 O\n0.907909 0.864416 0.535445 O\n0.780215 0.069776 0.021239 O\n0.592091 0.864416 0.035445 O\n0.719785 0.069776 0.521239 O\n0.389320 0.217875 0.213503 F\n0.513207 0.561290 0.322901 F\n0.892518 0.596866 0.481419 F\n0.226670 0.195854 0.114103 F\n0.107482 0.403134 0.518581 F\n0.773330 0.804146 0.885897 F\n0.971823 0.341941 0.013548 F\n0.213956 0.514980 0.092780 F\n0.286044 0.514980 0.592780 F\n0.471823 0.658059 0.486452 F\n0.110680 0.217875 0.713503 F\n0.028177 0.658059 0.986452 F\n0.528177 0.341941 0.513548 F\n0.607482 0.596866 0.981419 F\n0.486793 0.438710 0.677099 F\n0.713956 0.485020 0.407220 F\n0.013207 0.438710 0.177099 F\n0.786044 0.485020 0.907220 F\n0.273330 0.195854 0.614103 F\n0.986793 0.561290 0.822901 F\n0.726670 0.804146 0.385897 F\n0.889320 0.782125 0.286497 F\n0.610680 0.782125 0.786497 F\n0.392518 0.403134 0.018581 F\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Tl",
"Os",
"C",
"Br",
"O",
"F"
],
"chemical_system": "Br-C-F-O-Os-Tl",
"density": 5.739225251274267,
"density_atomic": 0.04095996258783928,
"volume": 1953.1267839524694,
"volume_molar": 14.702505518859848,
"formula_full": "Tl16 Os8 C8 Br16 O8 F24",
"formula_reduced": "Tl2OsCBr2OF3",
"formula_anonymous": "ABCD2E2F3",
"energy": -433.31884038,
"energy_per_atom": -5.41648550475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -408.19084038,
"band_gap": 0.7567999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0141057,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.169000Z",
"spacegroup": 14
},
{
"id": "mp-1219593",
"created_at": "2022-09-04T14:39:59.121638Z",
"structure_string": "Rb1 Nd1 Ti1 Nb1 O6 F1\n1.0\n3.852741 0.000000 0.000000\n0.000000 3.852741 0.000000\n0.000000 0.000000 11.351298\nRb Nd Ti Nb O F\n1 1 1 1 6 1\ndirect\n0.500000 0.500000 0.510669 Rb\n0.500000 0.500000 0.975345 Nd\n0.000000 0.000000 0.790618 Ti\n0.000000 0.000000 0.208965 Nb\n0.000000 0.000000 0.640785 O\n0.000000 0.000000 0.367052 O\n0.500000 0.000000 0.844383 O\n0.000000 0.500000 0.844383 O\n0.500000 0.000000 0.158464 O\n0.000000 0.500000 0.158464 O\n0.000000 0.000000 0.000872 F\n",
"nsites": 11,
"nelements": 6,
"elements": [
"Rb",
"Nd",
"Ti",
"Nb",
"O",
"F"
],
"chemical_system": "F-Nb-Nd-O-Rb-Ti",
"density": 4.784466104929057,
"density_atomic": 0.06528411645345579,
"volume": 168.49427697841992,
"volume_molar": 9.224511392895204,
"formula_full": "Rb1 Nd1 Ti1 Nb1 O6 F1",
"formula_reduced": "RbNdTiNbO6F",
"formula_anonymous": "ABCDEF6",
"energy": -92.35610441,
"energy_per_atom": -8.396009491818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.77210441,
"band_gap": 1.8523,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011275,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.201000Z",
"spacegroup": 99
},
{
"id": "mp-1209017",
"created_at": "2022-09-04T14:40:02.022151Z",
"structure_string": "Sr1 Pr12 Al12 Si18 N36 O18\n1.0\n-6.750000 6.750000 6.750000\n6.750000 -6.750000 6.750000\n6.750000 6.750000 -6.750000\nSr Pr Al Si N O\n1 12 12 18 36 18\ndirect\n0.000000 0.000000 0.000000 Sr\n0.253291 0.577098 0.577098 Pr\n0.746709 0.323807 0.323807 Pr\n0.000000 0.422902 0.676193 Pr\n0.577098 0.577098 0.253291 Pr\n0.000000 0.676193 0.422902 Pr\n0.323807 0.323807 0.746709 Pr\n0.422902 0.676193 0.000000 Pr\n0.676193 0.422902 0.000000 Pr\n0.577098 0.253291 0.577098 Pr\n0.676193 0.000000 0.422902 Pr\n0.422902 0.000000 0.676193 Pr\n0.323807 0.746709 0.323807 Pr\n0.365395 0.188687 0.188687 Al\n0.634605 0.823291 0.823291 Al\n0.000000 0.811313 0.176709 Al\n0.188687 0.188687 0.365395 Al\n0.000000 0.176709 0.811313 Al\n0.823291 0.823291 0.634605 Al\n0.811313 0.176709 0.000000 Al\n0.176709 0.811313 0.000000 Al\n0.188687 0.365395 0.188687 Al\n0.176709 0.000000 0.811313 Al\n0.811313 0.000000 0.176709 Al\n0.823291 0.634605 0.823291 Al\n0.683416 0.522629 0.522629 Si\n0.316584 0.839214 0.839214 Si\n0.000000 0.477371 0.160786 Si\n0.522629 0.522629 0.683416 Si\n0.000000 0.160786 0.477371 Si\n0.839214 0.839214 0.316584 Si\n0.477371 0.160786 0.000000 Si\n0.160786 0.477371 0.000000 Si\n0.522629 0.683416 0.522629 Si\n0.160786 0.000000 0.477371 Si\n0.477371 0.000000 0.160786 Si\n0.839214 0.316584 0.839214 Si\n0.698083 0.698083 0.000000 Si\n0.301917 0.301917 0.000000 Si\n0.698083 0.000000 0.698083 Si\n0.301917 0.000000 0.301917 Si\n0.000000 0.698083 0.698083 Si\n0.000000 0.301917 0.301917 Si\n0.854029 0.543376 0.543376 N\n0.145971 0.689346 0.689346 N\n0.000000 0.456624 0.310654 N\n0.543376 0.543376 0.854029 N\n0.000000 0.310654 0.456624 N\n0.689346 0.689346 0.145971 N\n0.456624 0.310654 0.000000 N\n0.310654 0.456624 0.000000 N\n0.543376 0.854029 0.543376 N\n0.310654 0.000000 0.456624 N\n0.456624 0.000000 0.310654 N\n0.689346 0.145971 0.689346 N\n0.500324 0.651526 0.651526 N\n0.499676 0.151202 0.151202 N\n0.000000 0.348474 0.848798 N\n0.651526 0.651526 0.500324 N\n0.000000 0.848798 0.348474 N\n0.151202 0.151202 0.499676 N\n0.348474 0.848798 0.000000 N\n0.848798 0.348474 0.000000 N\n0.651526 0.500324 0.651526 N\n0.848798 0.000000 0.348474 N\n0.348474 0.000000 0.848798 N\n0.151202 0.499676 0.151202 N\n0.887989 0.744515 0.744515 N\n0.112011 0.856527 0.856527 N\n0.000000 0.255485 0.143473 N\n0.744515 0.744515 0.887989 N\n0.000000 0.143473 0.255485 N\n0.856527 0.856527 0.112011 N\n0.255485 0.143473 0.000000 N\n0.143473 0.255485 0.000000 N\n0.744515 0.887989 0.744515 N\n0.143473 0.000000 0.255485 N\n0.255485 0.000000 0.143473 N\n0.856527 0.112011 0.856527 N\n0.562270 0.371120 0.371120 O\n0.437730 0.808850 0.808850 O\n0.000000 0.628880 0.191150 O\n0.371120 0.371120 0.562270 O\n0.000000 0.191150 0.628880 O\n0.808850 0.808850 0.437730 O\n0.628880 0.191150 0.000000 O\n0.191150 0.628880 0.000000 O\n0.371120 0.562270 0.371120 O\n0.191150 0.000000 0.628880 O\n0.628880 0.000000 0.191150 O\n0.808850 0.437730 0.808850 O\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.750000 0.500000 0.250000 O\n0.250000 0.500000 0.750000 O\n0.500000 0.250000 0.750000 O\n0.500000 0.750000 0.250000 O\n",
"nsites": 97,
"nelements": 6,
"elements": [
"Sr",
"Pr",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-O-Pr-Si-Sr",
"density": 4.58948891897734,
"density_atomic": 0.07884976883605141,
"volume": 1230.1875,
"volume_molar": 7.637486892981959,
"formula_full": "Sr1 Pr12 Al12 Si18 N36 O18",
"formula_reduced": "SrPr12Al12Si18(N2O)18",
"formula_anonymous": "AB12C12D18E18F36",
"energy": -730.31072535,
"energy_per_atom": -7.528976549999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -717.94472535,
"band_gap": 0.4908000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000236,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.449000Z",
"spacegroup": 217
},
{
"id": "mp-720266",
"created_at": "2022-09-04T14:39:49.797114Z",
"structure_string": "Re8 H24 Pb4 C4 N8 O40\n1.0\n7.474252 0.000000 0.000000\n0.000000 10.530801 0.000000\n0.000000 2.640365 14.467084\nRe H Pb C N O\n8 24 4 4 8 40\ndirect\n0.846343 0.456123 0.349335 Re\n0.346343 0.543877 0.150665 Re\n0.153657 0.543877 0.650665 Re\n0.653657 0.456123 0.849335 Re\n0.746617 0.015140 0.413325 Re\n0.246617 0.984860 0.086675 Re\n0.253383 0.984860 0.586675 Re\n0.753383 0.015140 0.913325 Re\n0.605847 0.162750 0.731597 H\n0.105847 0.837250 0.768403 H\n0.394153 0.837250 0.268403 H\n0.894153 0.162750 0.231597 H\n0.439242 0.262375 0.674086 H\n0.939242 0.737625 0.825914 H\n0.560758 0.737625 0.325914 H\n0.060758 0.262375 0.174086 H\n0.898025 0.186818 0.683976 H\n0.398025 0.813182 0.816024 H\n0.101975 0.813182 0.316024 H\n0.601975 0.186818 0.183976 H\n0.957888 0.298803 0.585916 H\n0.457888 0.701197 0.914084 H\n0.042112 0.701197 0.414084 H\n0.542112 0.298803 0.085916 H\n0.813634 0.848185 0.650470 H\n0.313634 0.151815 0.849530 H\n0.186366 0.151815 0.349530 H\n0.686366 0.848185 0.150470 H\n0.608946 0.856011 0.676511 H\n0.108946 0.143989 0.823489 H\n0.391054 0.143989 0.323489 H\n0.891054 0.856011 0.176511 H\n0.627410 0.642011 0.559634 Pb\n0.127410 0.357989 0.940366 Pb\n0.372590 0.357989 0.440366 Pb\n0.872590 0.642011 0.059634 Pb\n0.691416 0.297423 0.620147 C\n0.191416 0.702577 0.879853 C\n0.308584 0.702577 0.379853 C\n0.808584 0.297423 0.120147 C\n0.569845 0.236006 0.679888 N\n0.069845 0.763994 0.820112 N\n0.430155 0.763994 0.320112 N\n0.930155 0.236006 0.179888 N\n0.863721 0.261713 0.632958 N\n0.363721 0.738287 0.867042 N\n0.136279 0.738287 0.367042 N\n0.636279 0.261713 0.132958 N\n0.754961 0.586082 0.393313 O\n0.254961 0.413918 0.106687 O\n0.245039 0.413918 0.606687 O\n0.745039 0.586082 0.893313 O\n0.688974 0.331222 0.355442 O\n0.188974 0.668778 0.144558 O\n0.311026 0.668778 0.644558 O\n0.811026 0.331222 0.855442 O\n0.038271 0.397558 0.412714 O\n0.538271 0.602442 0.087286 O\n0.961729 0.602442 0.587286 O\n0.461729 0.397558 0.912714 O\n0.902425 0.509085 0.233411 O\n0.402425 0.490915 0.266589 O\n0.097575 0.490915 0.766589 O\n0.597575 0.509085 0.733411 O\n0.755550 0.846464 0.451468 O\n0.255550 0.153536 0.048532 O\n0.244450 0.153536 0.548532 O\n0.744450 0.846464 0.951468 O\n0.614593 0.050226 0.312255 O\n0.114593 0.949774 0.187745 O\n0.385407 0.949774 0.687745 O\n0.885407 0.050226 0.812255 O\n0.655154 0.089185 0.499294 O\n0.155154 0.910815 0.000706 O\n0.344846 0.910815 0.500706 O\n0.844846 0.089185 0.999294 O\n0.964587 0.072342 0.386502 O\n0.464587 0.927658 0.113498 O\n0.035413 0.927658 0.613498 O\n0.535413 0.072342 0.886502 O\n0.644904 0.388676 0.553679 O\n0.144904 0.611324 0.946321 O\n0.355096 0.611324 0.446321 O\n0.855096 0.388676 0.053679 O\n0.709070 0.795487 0.674886 O\n0.209070 0.204513 0.825114 O\n0.290930 0.204513 0.325114 O\n0.790930 0.795487 0.174886 O\n",
"nsites": 88,
"nelements": 6,
"elements": [
"Re",
"H",
"Pb",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Pb-Re",
"density": 4.5829434421384105,
"density_atomic": 0.07728096327018817,
"volume": 1138.7021625537475,
"volume_molar": 7.792528075698942,
"formula_full": "Re8 H24 Pb4 C4 N8 O40",
"formula_reduced": "Re2H6PbC(NO5)2",
"formula_anonymous": "ABC2D2E6F10",
"energy": -627.93477337,
"energy_per_atom": -7.135622424659091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -597.56677337,
"band_gap": 2.768,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028953,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.369000Z",
"spacegroup": 14
},
{
"id": "mp-766547",
"created_at": "2022-09-04T14:48:21.198943Z",
"structure_string": "Li12 Co1 Ni3 P4 C4 O28\n1.0\n6.416122 0.000000 0.000000\n0.000000 8.350233 0.000000\n0.000000 0.811580 9.925176\nLi Co Ni P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.904085 0.618629 Li\n0.000000 0.904840 0.118476 Li\n0.228435 0.723699 0.877094 Li\n0.771565 0.723699 0.877094 Li\n0.227939 0.723749 0.377023 Li\n0.772061 0.723749 0.377023 Li\n0.729066 0.276233 0.624206 Li\n0.270934 0.276233 0.624206 Li\n0.728718 0.276022 0.122429 Li\n0.271282 0.276022 0.122429 Li\n0.500000 0.095538 0.881474 Li\n0.500000 0.095365 0.381523 Li\n0.000000 0.332979 0.394934 Co\n0.500000 0.667460 0.604230 Ni\n0.500000 0.667475 0.103592 Ni\n0.000000 0.333319 0.896284 Ni\n0.000000 0.585976 0.640712 P\n0.000000 0.586557 0.138763 P\n0.500000 0.414871 0.860270 P\n0.500000 0.414891 0.360171 P\n0.500000 0.961521 0.648161 C\n0.500000 0.961491 0.148195 C\n0.000000 0.038722 0.851753 C\n0.000000 0.035947 0.351312 C\n0.500000 0.924021 0.524518 O\n0.000000 0.890844 0.821311 O\n0.500000 0.924200 0.024598 O\n0.500000 0.845278 0.743414 O\n0.000000 0.888252 0.321003 O\n0.500000 0.845066 0.243440 O\n0.187414 0.691400 0.588610 O\n0.812586 0.691400 0.588610 O\n0.187500 0.691538 0.086905 O\n0.812500 0.691538 0.086905 O\n0.500000 0.582705 0.914371 O\n0.000000 0.563799 0.798004 O\n0.500000 0.582212 0.414926 O\n0.000000 0.565793 0.296508 O\n0.500000 0.437489 0.702983 O\n0.000000 0.417931 0.586882 O\n0.500000 0.437471 0.203352 O\n0.000000 0.417761 0.086402 O\n0.312614 0.309026 0.911851 O\n0.687386 0.309026 0.911851 O\n0.687257 0.308554 0.411834 O\n0.312743 0.308554 0.411834 O\n0.000000 0.155177 0.756493 O\n0.500000 0.109561 0.678494 O\n0.000000 0.151910 0.255680 O\n0.000000 0.076266 0.975366 O\n0.500000 0.109530 0.178781 O\n0.000000 0.073250 0.475090 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"Co",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Li-Ni-O-P",
"density": 2.929863196903789,
"density_atomic": 0.0977898814604794,
"volume": 531.7523574360316,
"volume_molar": 6.158245280656951,
"formula_full": "Li12 Co1 Ni3 P4 C4 O28",
"formula_reduced": "Li12CoNi3P4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -363.88090294,
"energy_per_atom": -6.997709671923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.38390294,
"band_gap": 2.9723000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.005895,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:42.531000Z",
"spacegroup": 6
},
{
"id": "mp-1200644",
"created_at": "2022-09-04T14:39:58.231578Z",
"structure_string": "Ca1 H36 W6 C12 S6 O25\n1.0\n8.703466 0.000000 0.000000\n3.253096 11.481643 0.000000\n3.466465 0.353391 11.431854\nCa H W C S O\n1 36 6 12 6 25\ndirect\n0.000000 0.500000 0.500000 Ca\n0.189402 0.498042 0.817823 H\n0.810598 0.501958 0.182177 H\n0.129968 0.651049 0.849970 H\n0.870032 0.348951 0.150030 H\n0.003448 0.590960 0.787910 H\n0.996552 0.409040 0.212090 H\n0.193429 0.792635 0.541016 H\n0.806571 0.207365 0.458984 H\n0.004530 0.758972 0.630371 H\n0.995470 0.241028 0.369629 H\n0.130886 0.813480 0.696889 H\n0.869114 0.186520 0.303111 H\n0.939440 0.913996 0.279002 H\n0.060560 0.086004 0.720998 H\n0.719645 0.972457 0.324900 H\n0.280355 0.027543 0.675100 H\n0.837495 0.941983 0.432759 H\n0.162505 0.058017 0.567241 H\n0.575517 0.712960 0.502111 H\n0.424483 0.287040 0.497889 H\n0.625856 0.827991 0.559595 H\n0.374144 0.172009 0.440405 H\n0.511514 0.860693 0.449425 H\n0.488486 0.139307 0.550575 H\n0.760892 0.525913 0.937991 H\n0.239108 0.474087 0.062009 H\n0.653760 0.412525 0.959194 H\n0.346240 0.587475 0.040806 H\n0.860646 0.390587 0.862576 H\n0.139354 0.609413 0.137424 H\n0.571178 0.417899 0.660073 H\n0.428822 0.582101 0.339927 H\n0.750297 0.328895 0.702482 H\n0.249703 0.671105 0.297518 H\n0.546413 0.351398 0.805146 H\n0.453587 0.648602 0.194854 H\n0.696967 0.825868 0.028810 W\n0.303033 0.174132 0.971190 W\n0.649589 0.006825 0.800510 W\n0.350411 0.993175 0.199490 W\n0.338495 0.889371 0.953405 W\n0.661505 0.110629 0.046595 W\n0.129572 0.586153 0.791573 C\n0.870428 0.413847 0.208427 C\n0.131158 0.760765 0.627007 C\n0.868842 0.239235 0.372993 C\n0.826958 0.915225 0.350730 C\n0.173042 0.084775 0.649270 C\n0.606997 0.797095 0.482482 C\n0.393003 0.202905 0.517518 C\n0.742581 0.454782 0.896611 C\n0.257419 0.545218 0.103389 C\n0.627938 0.389881 0.732401 C\n0.372062 0.610119 0.267599 C\n0.248201 0.614572 0.646663 S\n0.751799 0.385428 0.353337 S\n0.798001 0.769971 0.367367 S\n0.201999 0.230029 0.632633 S\n0.655049 0.519776 0.778538 S\n0.344951 0.480224 0.221462 S\n0.211889 0.540058 0.566251 O\n0.788111 0.459942 0.433749 O\n0.929386 0.694950 0.424152 O\n0.070614 0.305050 0.575848 O\n0.795044 0.552691 0.682000 O\n0.204956 0.447309 0.318000 O\n0.500000 0.000000 0.000000 O\n0.527858 0.770736 0.986813 O\n0.472142 0.229264 0.013187 O\n0.838349 0.695824 0.049950 O\n0.161651 0.304176 0.950050 O\n0.777869 0.865065 0.862512 O\n0.222131 0.134935 0.137488 O\n0.490691 0.916802 0.801835 O\n0.509309 0.083198 0.198165 O\n0.223510 0.806837 0.916971 O\n0.776490 0.193163 0.083029 O\n0.786565 0.948800 0.061147 O\n0.213435 0.051200 0.938853 O\n0.537519 0.854503 0.184316 O\n0.462481 0.145497 0.815684 O\n0.757589 0.011805 0.652472 O\n0.242411 0.988195 0.347528 O\n0.750088 0.094659 0.876275 O\n0.249912 0.905341 0.123725 O\n",
"nsites": 86,
"nelements": 6,
"elements": [
"Ca",
"H",
"W",
"C",
"S",
"O"
],
"chemical_system": "C-Ca-H-O-S-W",
"density": 2.784906574738521,
"density_atomic": 0.07528102188285321,
"volume": 1142.3861930809983,
"volume_molar": 7.999547043039896,
"formula_full": "Ca1 H36 W6 C12 S6 O25",
"formula_reduced": "CaH36W6C12S6O25",
"formula_anonymous": "AB6C6D12E25F36",
"energy": -541.81610082,
"energy_per_atom": -6.300187218837209,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -498.01310082,
"band_gap": 2.9025,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1183557,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.239000Z",
"spacegroup": 2
},
{
"id": "mp-1233346",
"created_at": "2022-09-04T14:40:03.304496Z",
"structure_string": "Mg1 Mn3 V1 Cr2 P6 O24\n1.0\n8.966411 -0.079226 0.174098\n4.525387 -7.487237 0.081785\n4.337544 -2.540735 -7.074515\nMg Mn V Cr P O\n1 3 1 2 6 24\ndirect\n0.248602 0.252498 0.253503 Mg\n0.043186 0.645703 0.658239 Mn\n0.439629 0.858971 0.851360 Mn\n0.891014 0.363688 0.363005 Mn\n0.607165 0.130134 0.131523 V\n0.018347 0.002566 0.982646 Cr\n0.485265 0.503804 0.507027 Cr\n0.273231 0.251931 0.540555 P\n0.276053 0.945178 0.241679 P\n0.255941 0.549711 0.946968 P\n0.734493 0.457617 0.050526 P\n0.741560 0.049703 0.749829 P\n0.721398 0.744219 0.473482 P\n0.102171 0.108405 0.304502 O\n0.093711 0.490922 0.102688 O\n0.102302 0.312431 0.491031 O\n0.256656 0.096568 0.736704 O\n0.438516 0.185809 0.374401 O\n0.293552 0.414048 0.546398 O\n0.254450 0.931969 0.081638 O\n0.303033 0.752800 0.400319 O\n0.567313 0.600220 0.981518 O\n0.291414 0.551204 0.752925 O\n0.776321 0.246991 0.064320 O\n0.584803 0.984376 0.835778 O\n0.435829 0.010254 0.181865 O\n0.221109 0.747235 0.935345 O\n0.680495 0.445458 0.256617 O\n0.428108 0.378606 0.015141 O\n0.688099 0.257685 0.607278 O\n0.773766 0.066754 0.908824 O\n0.685188 0.602240 0.448774 O\n0.545494 0.830553 0.612102 O\n0.749006 0.903877 0.270154 O\n0.896211 0.665599 0.516582 O\n0.911345 0.490410 0.925625 O\n0.927407 0.919864 0.663416 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Mn",
"V",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Mg-Mn-O-P-V",
"density": 3.1754975930605274,
"density_atomic": 0.07742384992111243,
"volume": 477.88891972821676,
"volume_molar": 7.778146870939628,
"formula_full": "Mg1 Mn3 V1 Cr2 P6 O24",
"formula_reduced": "MgMn3VCr2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -300.97757012,
"energy_per_atom": -8.134528922162161,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.78757012,
"band_gap": 0.8869,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.109000Z",
"spacegroup": 1
},
{
"id": "mp-720533",
"created_at": "2022-09-04T14:40:06.865665Z",
"structure_string": "Na2 Li10 Ti6 Cr6 P18 O72\n1.0\n-8.464099 0.000000 0.000000\n4.220417 7.851462 0.000000\n-0.010427 -1.046587 -20.875312\nNa Li Ti Cr P O\n2 10 6 6 18 72\ndirect\n0.999651 0.998660 0.498686 Na\n0.338311 0.670443 0.166344 Na\n0.151831 0.627611 0.774828 Li\n0.559030 0.542905 0.691748 Li\n0.757841 0.768401 0.916861 Li\n0.486554 0.303120 0.439297 Li\n0.899623 0.216575 0.361053 Li\n0.098407 0.440982 0.580918 Li\n0.856459 0.378056 0.223754 Li\n0.815983 0.964906 0.106658 Li\n0.232320 0.887688 0.024872 Li\n0.425151 0.100047 0.247819 Li\n0.187558 0.372021 0.953623 Ti\n0.475910 0.953307 0.881465 Ti\n0.518237 0.038592 0.620532 Ti\n0.804809 0.611912 0.547138 Ti\n0.865170 0.727892 0.784400 Ti\n0.147133 0.275529 0.215640 Ti\n0.857401 0.713083 0.287009 Cr\n0.140780 0.282356 0.714814 Cr\n0.201167 0.399978 0.450222 Cr\n0.473367 0.946821 0.381199 Cr\n0.532614 0.065102 0.116275 Cr\n0.807973 0.616346 0.047743 Cr\n0.907112 0.097983 0.845523 P\n0.286190 0.001460 0.749342 P\n0.474989 0.239449 0.989093 P\n0.856045 0.425208 0.677149 P\n0.051533 0.665940 0.918007 P\n0.239934 0.763110 0.512342 P\n0.424065 0.571046 0.822507 P\n0.621892 0.665228 0.414175 P\n0.808977 0.907162 0.654398 P\n0.187538 0.089456 0.346404 P\n0.381805 0.330864 0.583856 P\n0.578750 0.433975 0.179956 P\n0.759205 0.234794 0.489178 P\n0.952189 0.333195 0.082651 P\n0.139362 0.570291 0.321087 P\n0.520806 0.758716 0.010976 P\n0.712128 0.997056 0.250234 P\n0.092517 0.900514 0.155806 P\n0.385144 0.725533 0.827217 O\n0.572256 0.844241 0.945324 O\n0.985763 0.177701 0.912203 O\n0.237540 0.827647 0.929229 O\n0.704194 0.047178 0.843159 O\n0.003545 0.216751 0.793447 O\n0.403033 0.966590 0.701108 O\n0.368294 0.022871 0.817776 O\n0.532387 0.142237 0.937919 O\n0.709943 0.240495 0.667549 O\n0.032812 0.442714 0.705737 O\n0.063386 0.506145 0.933863 O\n0.270590 0.156969 0.734078 O\n0.300593 0.233663 0.964284 O\n0.725388 0.393512 0.494012 O\n0.622893 0.420084 0.998677 O\n0.907376 0.510517 0.611187 O\n0.786977 0.521783 0.724170 O\n0.981559 0.645305 0.846933 O\n0.920608 0.697536 0.961238 O\n0.319494 0.848831 0.578578 O\n0.569387 0.493442 0.593869 O\n0.039040 0.725596 0.510457 O\n0.324975 0.447187 0.874403 O\n0.334275 0.881043 0.459387 O\n0.629507 0.628866 0.829284 O\n0.100504 0.833029 0.747091 O\n0.361073 0.490160 0.754030 O\n0.743589 0.632690 0.369005 O\n0.710563 0.695344 0.483830 O\n0.868003 0.816116 0.601473 O\n0.764003 0.801630 0.716057 O\n0.049491 0.905310 0.337200 O\n0.918596 0.926277 0.839664 O\n0.369278 0.112575 0.372358 O\n0.395766 0.173355 0.602114 O\n0.605615 0.823445 0.401285 O\n0.631779 0.898213 0.632250 O\n0.057738 0.059981 0.162068 O\n0.955282 0.088687 0.664106 O\n0.233987 0.177226 0.279696 O\n0.113014 0.178820 0.394055 O\n0.306936 0.297743 0.513759 O\n0.254902 0.365715 0.628196 O\n0.652240 0.509685 0.246444 O\n0.894690 0.170511 0.257847 O\n0.373876 0.384917 0.176148 O\n0.653745 0.111117 0.540536 O\n0.670270 0.551954 0.126788 O\n0.960157 0.281327 0.498237 O\n0.441020 0.496568 0.413477 O\n0.694999 0.156293 0.420500 O\n0.078556 0.305996 0.036534 O\n0.034861 0.366842 0.153239 O\n0.201480 0.478014 0.267839 O\n0.087857 0.464861 0.381751 O\n0.377999 0.572016 0.001004 O\n0.247779 0.593059 0.510675 O\n0.698727 0.776116 0.039008 O\n0.730774 0.845556 0.268856 O\n0.936466 0.490039 0.068045 O\n0.963305 0.553621 0.293293 O\n0.285960 0.752344 0.330164 O\n0.444240 0.844114 0.059778 O\n0.636028 0.962705 0.179829 O\n0.583831 0.032036 0.294128 O\n0.990592 0.773164 0.205116 O\n0.296108 0.953418 0.164949 O\n0.774891 0.162121 0.079750 O\n0.030637 0.827065 0.086355 O\n0.419014 0.134414 0.050189 O\n0.598835 0.266259 0.177288 O\n",
"nsites": 114,
"nelements": 6,
"elements": [
"Na",
"Li",
"Ti",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-Na-O-P-Ti",
"density": 2.9015289228221284,
"density_atomic": 0.08217516952365049,
"volume": 1387.2803750917744,
"volume_molar": 7.3284190284107575,
"formula_full": "Na2 Li10 Ti6 Cr6 P18 O72",
"formula_reduced": "NaLi5Ti3Cr3(PO4)9",
"formula_anonymous": "AB3C3D5E9F36",
"energy": -897.69419797,
"energy_per_atom": -7.874510508508772,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -836.23619797,
"band_gap": 2.191,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.4484565,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.128000Z",
"spacegroup": 1
},
{
"id": "mp-556201",
"created_at": "2022-09-04T14:40:20.392089Z",
"structure_string": "Ag2 Sb2 C4 N4 Cl4 F12\n1.0\n8.885760 0.000000 0.000000\n0.000000 7.811020 0.000000\n0.000000 5.410861 9.242905\nAg Sb C N Cl F\n2 2 4 4 4 12\ndirect\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.500000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.169574 0.609151 0.539950 C\n0.830426 0.390849 0.460050 C\n0.169574 0.390849 0.960050 C\n0.830426 0.609151 0.039950 C\n0.092863 0.268462 0.961480 N\n0.907137 0.268462 0.461480 N\n0.092863 0.731538 0.538520 N\n0.907137 0.731538 0.038520 N\n0.269315 0.562950 0.956798 Cl\n0.269315 0.437050 0.543202 Cl\n0.730685 0.437050 0.043202 Cl\n0.730685 0.562950 0.456798 Cl\n0.438766 0.858449 0.405725 F\n0.561234 0.858449 0.905725 F\n0.297298 0.899077 0.013761 F\n0.561234 0.141551 0.594275 F\n0.549892 0.769343 0.180577 F\n0.549892 0.230657 0.319423 F\n0.438766 0.141551 0.094275 F\n0.297298 0.100923 0.486239 F\n0.702702 0.100923 0.986239 F\n0.450108 0.230657 0.819423 F\n0.450108 0.769343 0.680577 F\n0.702702 0.899077 0.513761 F\n",
"nsites": 28,
"nelements": 6,
"elements": [
"Ag",
"Sb",
"C",
"N",
"Cl",
"F"
],
"chemical_system": "Ag-C-Cl-F-N-Sb",
"density": 2.415323109677272,
"density_atomic": 0.04364627787014711,
"volume": 641.5209123514115,
"volume_molar": 13.797604409513653,
"formula_full": "Ag2 Sb2 C4 N4 Cl4 F12",
"formula_reduced": "AgSbC2N2(ClF3)2",
"formula_anonymous": "ABC2D2E2F6",
"energy": -153.17382623999998,
"energy_per_atom": -5.470493794285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.72982624,
"band_gap": 4.2664,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008798,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.492000Z",
"spacegroup": 13
},
{
"id": "mp-1200042",
"created_at": "2022-09-04T14:40:54.745779Z",
"structure_string": "Mn2 Ga4 P6 H8 N2 O28\n1.0\n5.089545 6.654554 0.000000\n-5.089545 6.654554 0.000000\n0.000000 2.840895 8.691734\nMn Ga P H N O\n2 4 6 8 2 28\ndirect\n0.227940 0.772060 0.750000 Mn\n0.772060 0.227940 0.250000 Mn\n0.601870 0.754121 0.936753 Ga\n0.245879 0.398130 0.563247 Ga\n0.398130 0.245879 0.063247 Ga\n0.754121 0.601870 0.436753 Ga\n0.505186 0.494814 0.250000 P\n0.494814 0.505186 0.750000 P\n0.664912 0.919474 0.179777 P\n0.080526 0.335088 0.320223 P\n0.335088 0.080526 0.820223 P\n0.919474 0.664912 0.679777 P\n0.271055 0.032834 0.495987 H\n0.967166 0.728945 0.004013 H\n0.728945 0.967166 0.504013 H\n0.032834 0.271055 0.995987 H\n0.417983 0.879438 0.444655 H\n0.120562 0.582017 0.055345 H\n0.582018 0.120562 0.555345 H\n0.879438 0.417983 0.944655 H\n0.863412 0.136588 0.750000 N\n0.136588 0.863412 0.250000 N\n0.476523 0.640027 0.113729 O\n0.359973 0.523477 0.386271 O\n0.523477 0.359973 0.886271 O\n0.640027 0.476523 0.613729 O\n0.203142 0.985086 0.815852 O\n0.014914 0.796858 0.684148 O\n0.796858 0.014914 0.184148 O\n0.985086 0.203142 0.315852 O\n0.462985 0.679954 0.800360 O\n0.320046 0.537015 0.699640 O\n0.537015 0.320046 0.199640 O\n0.679954 0.462985 0.300360 O\n0.316931 0.910477 0.521876 O\n0.089523 0.683069 0.978124 O\n0.683069 0.089523 0.478124 O\n0.910477 0.316931 0.021876 O\n0.737238 0.818469 0.048167 O\n0.181531 0.262762 0.451833 O\n0.262762 0.181531 0.951833 O\n0.818469 0.737238 0.548167 O\n0.510289 0.967668 0.840345 O\n0.032332 0.489711 0.659655 O\n0.489711 0.032332 0.159655 O\n0.967668 0.510289 0.340345 O\n0.794112 0.622407 0.835548 O\n0.377593 0.205888 0.664452 O\n0.205888 0.377593 0.164452 O\n0.622407 0.794112 0.335548 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Mn",
"Ga",
"P",
"H",
"N",
"O"
],
"chemical_system": "Ga-H-Mn-N-O-P",
"density": 2.9859029651283686,
"density_atomic": 0.08492502231878181,
"volume": 588.754628904491,
"volume_molar": 7.091126496728819,
"formula_full": "Mn2 Ga4 P6 H8 N2 O28",
"formula_reduced": "MnGa2P3H4NO14",
"formula_anonymous": "ABC2D3E4F14",
"energy": -340.4089563,
"energy_per_atom": -6.808179126,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.8369563,
"band_gap": 1.2659,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000003,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.021000Z",
"spacegroup": 15
},
{
"id": "mp-1234834",
"created_at": "2022-09-04T14:39:43.979023Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n6.139568 -0.598729 -1.572421\n-2.105441 7.087467 -2.231448\n-0.892270 0.136111 9.446203\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.242680 0.637272 0.939290 Sr\n0.757320 0.362728 0.060710 Sr\n0.000000 0.000000 0.000000 Mg\n0.162149 0.262241 0.571150 Zn\n0.837851 0.737759 0.428850 Zn\n0.523703 0.820943 0.525452 Sn\n0.476297 0.179057 0.474548 Sn\n0.309994 0.393055 0.197287 P\n0.690006 0.606945 0.802713 P\n0.757880 0.017747 0.260132 P\n0.242120 0.982253 0.739868 P\n0.882853 0.682270 0.982606 O\n0.565147 0.512004 0.212928 O\n0.685993 0.797878 0.775293 O\n0.063902 0.079086 0.676791 O\n0.434853 0.487996 0.787072 O\n0.175380 0.787217 0.592317 O\n0.824620 0.212783 0.407683 O\n0.204079 0.928907 0.879065 O\n0.314007 0.202122 0.224707 O\n0.795921 0.071093 0.120935 O\n0.117147 0.317729 0.017394 O\n0.225133 0.517408 0.303627 O\n0.774867 0.482592 0.696373 O\n0.493382 0.886708 0.207966 O\n0.936098 0.920914 0.323209 O\n0.506618 0.113292 0.792034 O\n",
"nsites": 27,
"nelements": 6,
"elements": [
"Sr",
"Mg",
"Zn",
"Sn",
"P",
"O"
],
"chemical_system": "Mg-O-P-Sn-Sr-Zn",
"density": 4.031734393152013,
"density_atomic": 0.06917515785372004,
"volume": 390.31352927441156,
"volume_molar": 8.70564079193662,
"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2MgZn2Sn2(PO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -185.18051723,
"energy_per_atom": -6.858537675185185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.18851723,
"band_gap": 0.5153999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.055000Z",
"spacegroup": 2
},
{
"id": "mp-16282",
"created_at": "2022-09-04T14:39:43.232183Z",
"structure_string": "K2 Na4 Li6 Cr4 Si24 O60\n1.0\n5.085375 -8.808129 0.000000\n5.085375 8.808129 0.000000\n0.000000 0.000000 14.289533\nK Na Li Cr Si O\n2 4 6 4 24 60\ndirect\n0.000000 0.000000 0.250000 K\n0.000000 0.000000 0.750000 K\n0.666667 0.333333 0.500000 Na\n0.666667 0.333333 0.000000 Na\n0.333333 0.666667 0.000000 Na\n0.333333 0.666667 0.500000 Na\n0.500000 0.000000 0.250000 Li\n0.000000 0.500000 0.750000 Li\n0.500000 0.500000 0.750000 Li\n0.500000 0.000000 0.750000 Li\n0.000000 0.500000 0.250000 Li\n0.500000 0.500000 0.250000 Li\n0.333333 0.666667 0.750000 Cr\n0.666667 0.333333 0.750000 Cr\n0.666667 0.333333 0.250000 Cr\n0.333333 0.666667 0.250000 Cr\n0.356523 0.121137 0.387725 Si\n0.764614 0.643477 0.612275 Si\n0.356523 0.121137 0.612275 Si\n0.643477 0.764614 0.887725 Si\n0.121137 0.356523 0.887725 Si\n0.878863 0.643477 0.887725 Si\n0.356523 0.235386 0.887725 Si\n0.235386 0.878863 0.887725 Si\n0.764614 0.643477 0.387725 Si\n0.764614 0.121137 0.887725 Si\n0.878863 0.235386 0.387725 Si\n0.121137 0.764614 0.387725 Si\n0.235386 0.878863 0.112275 Si\n0.878863 0.235386 0.612275 Si\n0.643477 0.878863 0.387725 Si\n0.356523 0.235386 0.112275 Si\n0.878863 0.643477 0.112275 Si\n0.121137 0.356523 0.112275 Si\n0.643477 0.764614 0.112275 Si\n0.764614 0.121137 0.112275 Si\n0.121137 0.764614 0.612275 Si\n0.643477 0.878863 0.612275 Si\n0.235386 0.356523 0.612275 Si\n0.235386 0.356523 0.387725 Si\n0.141102 0.740093 0.500000 O\n0.492488 0.657425 0.829777 O\n0.164937 0.507512 0.829777 O\n0.835063 0.492488 0.829777 O\n0.342575 0.507512 0.670223 O\n0.657425 0.492488 0.670223 O\n0.657425 0.164937 0.829777 O\n0.835063 0.342575 0.670223 O\n0.164937 0.657425 0.670223 O\n0.492488 0.835063 0.670223 O\n0.507512 0.342575 0.829777 O\n0.342575 0.835063 0.829777 O\n0.657425 0.492488 0.329777 O\n0.507512 0.164937 0.329777 O\n0.835063 0.342575 0.329777 O\n0.164937 0.657425 0.329777 O\n0.342575 0.835063 0.170223 O\n0.342575 0.507512 0.329777 O\n0.492488 0.835063 0.329777 O\n0.507512 0.342575 0.170223 O\n0.835063 0.492488 0.170223 O\n0.164937 0.507512 0.170223 O\n0.492488 0.657425 0.170223 O\n0.657425 0.164937 0.170223 O\n0.276273 0.053321 0.864607 O\n0.723727 0.777048 0.635393 O\n0.222952 0.946679 0.635393 O\n0.777048 0.053321 0.635393 O\n0.946679 0.222952 0.864607 O\n0.946679 0.723727 0.635393 O\n0.276273 0.222952 0.635393 O\n0.723727 0.946679 0.864607 O\n0.222952 0.276273 0.864607 O\n0.777048 0.723727 0.864607 O\n0.740093 0.141102 0.000000 O\n0.598991 0.740093 0.000000 O\n0.141102 0.401009 0.000000 O\n0.858898 0.598991 0.000000 O\n0.401009 0.259907 0.000000 O\n0.598991 0.858898 0.500000 O\n0.259907 0.401009 0.500000 O\n0.259907 0.858898 0.000000 O\n0.507512 0.164937 0.670223 O\n0.858898 0.259907 0.500000 O\n0.401009 0.141102 0.500000 O\n0.740093 0.598991 0.500000 O\n0.946679 0.222952 0.135393 O\n0.723727 0.946679 0.135393 O\n0.222952 0.276273 0.135393 O\n0.777048 0.723727 0.135393 O\n0.276273 0.053321 0.135393 O\n0.723727 0.777048 0.364607 O\n0.053321 0.276273 0.364607 O\n0.053321 0.777048 0.135393 O\n0.222952 0.946679 0.364607 O\n0.777048 0.053321 0.364607 O\n0.276273 0.222952 0.364607 O\n0.946679 0.723727 0.364607 O\n0.053321 0.777048 0.864607 O\n0.053321 0.276273 0.635393 O\n",
"nsites": 100,
"nelements": 6,
"elements": [
"K",
"Na",
"Li",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-K-Li-Na-O-Si",
"density": 2.6641152259594496,
"density_atomic": 0.07811695720762464,
"volume": 1280.1317866774189,
"volume_molar": 7.70913381072171,
"formula_full": "K2 Na4 Li6 Cr4 Si24 O60",
"formula_reduced": "KNa2Li3Cr2(Si2O5)6",
"formula_anonymous": "AB2C2D3E12F30",
"energy": -787.98947757,
"energy_per_atom": -7.8798947756999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -738.77347757,
"band_gap": 4.3993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.1664941,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.076000Z",
"spacegroup": 192
}
]
}