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=is_gap_direct&page=12149",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12147",
"results": [
{
"id": "mp-1192582",
"created_at": "2022-09-04T14:45:06.732117Z",
"structure_string": "Mg8 Si4 Se16\n1.0\n6.294728 0.000000 0.000000\n0.000000 7.926206 0.000000\n0.000000 0.000000 13.507876\nMg Si Se\n8 4 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.495278 0.750000 0.231958 Mg\n0.004722 0.750000 0.731958 Mg\n0.504722 0.250000 0.768042 Mg\n0.995278 0.250000 0.268042 Mg\n0.907307 0.750000 0.411134 Si\n0.592693 0.750000 0.911134 Si\n0.092693 0.250000 0.588866 Si\n0.407307 0.250000 0.088866 Si\n0.268679 0.750000 0.407299 Se\n0.231321 0.750000 0.907299 Se\n0.731321 0.250000 0.592701 Se\n0.768679 0.250000 0.092701 Se\n0.756429 0.750000 0.567315 Se\n0.743571 0.750000 0.067315 Se\n0.243571 0.250000 0.432685 Se\n0.256429 0.250000 0.932685 Se\n0.751912 0.522198 0.332456 Se\n0.748088 0.977802 0.832456 Se\n0.248088 0.022198 0.667544 Se\n0.251912 0.477802 0.167544 Se\n0.248088 0.477802 0.667544 Se\n0.251912 0.022198 0.167544 Se\n0.751912 0.977802 0.332456 Se\n0.748088 0.522198 0.832456 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Si",
"Se"
],
"chemical_system": "Mg-Se-Si",
"density": 3.8686428602624137,
"density_atomic": 0.0415459450263843,
"volume": 673.9526560827593,
"volume_molar": 14.49513485895088,
"formula_full": "Mg8 Si4 Se16",
"formula_reduced": "Mg2SiSe4",
"formula_anonymous": "AB2C4",
"energy": -123.56147153,
"energy_per_atom": -4.4129096975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.00947153,
"band_gap": 2.131,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.00134,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.054000Z",
"spacegroup": 62
},
{
"id": "mp-1183664",
"created_at": "2022-09-04T14:44:50.311780Z",
"structure_string": "Ca6 Si6 H2 O19\n1.0\n7.093829 0.000000 0.000000\n-0.010791 7.416236 0.000000\n-0.014962 -1.841768 8.611977\nCa Si H O\n6 6 2 19\ndirect\n0.655832 0.837852 0.866078 Ca\n0.344168 0.162148 0.133922 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.500000 Ca\n0.652517 0.343731 0.856425 Ca\n0.347483 0.656269 0.143575 Ca\n0.943387 0.045083 0.681530 Si\n0.056613 0.954917 0.318470 Si\n0.226481 0.364645 0.789494 Si\n0.773519 0.635355 0.210506 Si\n0.228680 0.781819 0.789924 Si\n0.771320 0.218181 0.210076 Si\n0.858683 0.550128 0.685010 H\n0.141317 0.449872 0.314990 H\n0.722854 0.553773 0.700109 O\n0.277146 0.446227 0.299891 O\n0.718402 0.048781 0.701867 O\n0.281598 0.951219 0.298133 O\n0.330153 0.859494 0.957643 O\n0.669847 0.140506 0.042357 O\n0.325836 0.368419 0.957428 O\n0.674164 0.631581 0.042572 O\n0.024876 0.247227 0.768889 O\n0.975124 0.752773 0.231111 O\n0.027332 0.890771 0.772157 O\n0.972668 0.109229 0.227843 O\n0.378665 0.787184 0.652369 O\n0.621335 0.212816 0.347631 O\n0.380461 0.291640 0.654553 O\n0.619539 0.708360 0.345447 O\n0.144653 0.572025 0.784311 O\n0.855347 0.427975 0.215689 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
"Ca",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-O-Si",
"density": 2.620470056427188,
"density_atomic": 0.0728361231764546,
"volume": 453.0718901670999,
"volume_molar": 8.268068778744047,
"formula_full": "Ca6 Si6 H2 O19",
"formula_reduced": "Ca6Si6H2O19",
"formula_anonymous": "A2B6C6D19",
"energy": -252.50195837,
"energy_per_atom": -7.651574496060606,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.44895837,
"band_gap": 4.4792,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005536,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.138000Z",
"spacegroup": 2
},
{
"id": "mp-18917",
"created_at": "2022-09-04T14:44:43.991220Z",
"structure_string": "Na14 Fe6 O16\n1.0\n5.883734 0.024610 1.200192\n2.221827 7.552322 3.056752\n-0.015187 0.079406 11.518460\nNa Fe O\n14 6 16\ndirect\n0.499958 0.439131 0.280960 Na\n0.500043 0.560868 0.719040 Na\n0.873565 0.218184 0.663899 Na\n0.126434 0.781817 0.336102 Na\n0.375500 0.360235 0.566155 Na\n0.624500 0.639765 0.433845 Na\n0.721046 0.068427 0.472242 Na\n0.278954 0.931573 0.527757 Na\n0.304142 0.865795 0.047708 Na\n0.695856 0.134205 0.952292 Na\n0.270959 0.452683 0.050123 Na\n0.729039 0.547318 0.949878 Na\n0.541655 0.937195 0.780346 Na\n0.458345 0.062805 0.219654 Na\n0.815614 0.739286 0.148625 Fe\n0.043743 0.311456 0.362447 Fe\n0.956258 0.688544 0.637553 Fe\n0.058462 0.844790 0.846754 Fe\n0.941538 0.155210 0.153246 Fe\n0.184386 0.260714 0.851375 Fe\n0.061638 0.530508 0.224286 O\n0.679817 0.781038 0.555475 O\n0.793787 0.795425 0.970131 O\n0.206213 0.204576 0.029869 O\n0.097284 0.065482 0.842148 O\n0.902716 0.934518 0.157853 O\n0.760242 0.343991 0.463569 O\n0.239758 0.656009 0.536431 O\n0.511438 0.749201 0.227342 O\n0.488562 0.250799 0.772658 O\n0.646444 0.313292 0.116307 O\n0.320183 0.218962 0.444525 O\n0.353556 0.686708 0.883693 O\n0.052936 0.107300 0.311009 O\n0.947064 0.892700 0.688991 O\n0.938360 0.469492 0.775714 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 2.9717045972724234,
"density_atomic": 0.07057122630610504,
"volume": 510.12291955716915,
"volume_molar": 8.533422295765082,
"formula_full": "Na14 Fe6 O16",
"formula_reduced": "Na7Fe3O8",
"formula_anonymous": "A3B7C8",
"energy": -210.00709665,
"energy_per_atom": -5.8335304625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.47909665,
"band_gap": 2.0167,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 29.9995191,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.327000Z",
"spacegroup": 2
},
{
"id": "mp-1211492",
"created_at": "2022-09-04T14:45:05.403787Z",
"structure_string": "K4 Y8 F28\n1.0\n4.056965 7.257677 0.000000\n-4.056965 7.257677 0.000000\n0.000000 6.993956 9.875636\nK Y F\n4 8 28\ndirect\n0.261583 0.261583 0.980583 K\n0.768300 0.768300 0.655071 K\n0.231700 0.231700 0.344929 K\n0.738417 0.738417 0.019417 K\n0.740439 0.259561 0.000000 Y\n0.259561 0.740439 0.000000 Y\n0.241975 0.241975 0.679399 Y\n0.758025 0.758025 0.320601 Y\n0.765056 0.240170 0.318921 Y\n0.240170 0.765056 0.318921 Y\n0.759830 0.234944 0.681079 Y\n0.234944 0.759830 0.681079 Y\n0.879173 0.356478 0.763412 F\n0.356478 0.879173 0.763412 F\n0.868777 0.333099 0.084710 F\n0.333099 0.868777 0.084710 F\n0.494204 0.494204 0.731647 F\n0.105353 0.105353 0.251526 F\n0.394074 0.394074 0.076391 F\n0.504581 0.172836 0.500993 F\n0.172836 0.504581 0.500993 F\n0.894647 0.894647 0.748474 F\n0.495419 0.827164 0.499007 F\n0.827164 0.495419 0.499007 F\n0.643522 0.120827 0.236588 F\n0.120827 0.643522 0.236588 F\n0.821095 0.178905 0.500000 F\n0.178905 0.821095 0.500000 F\n0.505796 0.505796 0.268353 F\n0.104110 0.104110 0.912866 F\n0.498674 0.154752 0.740062 F\n0.154752 0.498674 0.740062 F\n0.501326 0.845248 0.259938 F\n0.845248 0.501326 0.259938 F\n0.887444 0.887444 0.383622 F\n0.605926 0.605926 0.923609 F\n0.895890 0.895890 0.087134 F\n0.666901 0.131223 0.915290 F\n0.131223 0.666901 0.915290 F\n0.112556 0.112556 0.616378 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"K",
"Y",
"F"
],
"chemical_system": "F-K-Y",
"density": 3.9962955794442077,
"density_atomic": 0.0687806101810292,
"volume": 581.5592489616012,
"volume_molar": 8.755579143816616,
"formula_full": "K4 Y8 F28",
"formula_reduced": "KY2F7",
"formula_anonymous": "AB2C7",
"energy": -277.229579,
"energy_per_atom": -6.930739475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.293579,
"band_gap": 6.7942,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008311,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.804000Z",
"spacegroup": 12
},
{
"id": "mp-1032752",
"created_at": "2022-09-04T14:44:58.252788Z",
"structure_string": "Mg6 Mn1 C1 O8\n1.0\n8.596337 0.000000 0.000000\n0.000000 4.254563 0.000000\n0.000000 0.000000 4.254563\nMg Mn C O\n6 1 1 8\ndirect\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.257744 0.000000 0.500000 Mg\n0.742256 -0.000000 0.500000 Mg\n0.257744 0.500000 -0.000000 Mg\n0.742256 0.500000 0.000000 Mg\n-0.000000 0.000000 -0.000000 Mn\n0.500000 0.000000 -0.000000 C\n0.253932 -0.000000 0.000000 O\n0.746068 0.000000 -0.000000 O\n0.251307 0.500000 0.500000 O\n0.748693 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"C",
"O"
],
"chemical_system": "C-Mg-Mn-O",
"density": 3.636571483868775,
"density_atomic": 0.10282450610349561,
"volume": 155.6049292752797,
"volume_molar": 5.85671741903487,
"formula_full": "Mg6 Mn1 C1 O8",
"formula_reduced": "Mg6MnCO8",
"formula_anonymous": "ABC6D8",
"energy": -104.01933124,
"energy_per_atom": -6.5012082025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.85533124,
"band_gap": 0.9409999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.9999918,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.311000Z",
"spacegroup": 123
},
{
"id": "mp-755626",
"created_at": "2022-09-04T14:44:52.771353Z",
"structure_string": "Li4 Mn3 Fe1 B4 O12\n1.0\n5.242806 0.000000 0.000000\n-0.077583 6.052558 0.000000\n-0.115595 -1.925348 8.051691\nLi Mn Fe B O\n4 3 1 4 12\ndirect\n0.650633 0.952878 0.283571 Li\n0.847879 0.546870 0.219401 Li\n0.149805 0.454356 0.781359 Li\n0.349571 0.046758 0.717506 Li\n0.667668 0.686512 0.917995 Mn\n0.332685 0.314003 0.079467 Mn\n0.165799 0.186782 0.420149 Mn\n0.839481 0.816279 0.581861 Fe\n0.169163 0.833195 0.096333 B\n0.330174 0.665460 0.406089 B\n0.669704 0.334705 0.595203 B\n0.831182 0.165317 0.901569 B\n0.909533 0.825274 0.122962 O\n0.682117 0.984787 0.806827 O\n0.207452 0.837313 0.519351 O\n0.589277 0.677751 0.382877 O\n0.181902 0.485718 0.310949 O\n0.713894 0.338418 0.015511 O\n0.286593 0.659082 0.983264 O\n0.819728 0.516298 0.686423 O\n0.410329 0.326129 0.623112 O\n0.785772 0.158980 0.483239 O\n0.319008 0.013861 0.188994 O\n0.090651 0.173274 0.875989 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.143397934053345,
"density_atomic": 0.09393369246565808,
"volume": 255.49937801896098,
"volume_molar": 6.411055077177637,
"formula_full": "Li4 Mn3 Fe1 B4 O12",
"formula_reduced": "Li4Mn3Fe(BO3)4",
"formula_anonymous": "AB3C4D4E12",
"energy": -188.7679402,
"energy_per_atom": -7.865330841666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.2639402,
"band_gap": 2.9671,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.9995545,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.639000Z",
"spacegroup": 1
},
{
"id": "mp-1234946",
"created_at": "2022-09-04T14:44:59.697208Z",
"structure_string": "Ca1 Nb2 P2 O10\n1.0\n6.011238 0.000000 0.000000\n0.000000 6.529727 0.000000\n0.000000 0.000000 6.529727\nCa Nb P O\n1 2 2 10\ndirect\n0.000000 0.250000 0.750000 Ca\n0.264271 0.750000 0.750000 Nb\n0.735729 0.250000 0.250000 Nb\n0.500000 0.750000 0.250000 P\n0.500000 0.250000 0.750000 P\n0.647494 0.556460 0.250000 O\n0.647494 0.943540 0.250000 O\n0.029917 0.250000 0.250000 O\n0.970083 0.750000 0.750000 O\n0.663981 0.250000 0.931357 O\n0.663981 0.250000 0.568643 O\n0.352506 0.750000 0.443540 O\n0.336019 0.068643 0.750000 O\n0.336019 0.431357 0.750000 O\n0.352506 0.750000 0.056460 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Ca",
"Nb",
"P",
"O"
],
"chemical_system": "Ca-Nb-O-P",
"density": 2.901419490526235,
"density_atomic": 0.05852444276369327,
"volume": 256.30316653447113,
"volume_molar": 10.289958307362044,
"formula_full": "Ca1 Nb2 P2 O10",
"formula_reduced": "CaNb2(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -123.99704132,
"energy_per_atom": -8.266469421333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.12704132,
"band_gap": 0.0996000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9990983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.167000Z",
"spacegroup": 115
},
{
"id": "mp-866827",
"created_at": "2022-09-04T14:44:55.960763Z",
"structure_string": "Ca6 Sn4 S14\n1.0\n3.516263 -12.003813 0.000000\n3.516263 12.003813 0.000000\n0.000000 0.000000 6.928682\nCa Sn S\n6 4 14\ndirect\n0.791143 0.791143 0.250000 Ca\n0.208857 0.208857 0.750000 Ca\n0.959369 0.584431 0.250000 Ca\n0.415569 0.040631 0.750000 Ca\n0.040631 0.415569 0.750000 Ca\n0.584431 0.959369 0.250000 Ca\n0.360135 0.153373 0.250000 Sn\n0.846627 0.639865 0.750000 Sn\n0.639865 0.846627 0.750000 Sn\n0.153373 0.360135 0.250000 Sn\n0.379316 0.379316 0.250000 S\n0.620684 0.620684 0.750000 S\n0.357526 0.950058 0.250000 S\n0.049942 0.642474 0.750000 S\n0.642474 0.049942 0.750000 S\n0.950058 0.357526 0.250000 S\n0.363083 0.636917 0.000000 S\n0.363083 0.636917 0.500000 S\n0.636917 0.363083 0.000000 S\n0.636917 0.363083 0.500000 S\n0.073226 0.926774 0.500000 S\n0.073226 0.926774 0.000000 S\n0.926774 0.073226 0.500000 S\n0.926774 0.073226 0.000000 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.30523398875815,
"density_atomic": 0.04103269524831213,
"volume": 584.8994284865369,
"volume_molar": 14.676444536622828,
"formula_full": "Ca6 Sn4 S14",
"formula_reduced": "Ca3Sn2S7",
"formula_anonymous": "A2B3C7",
"energy": -118.93644272999998,
"energy_per_atom": -4.9556851137499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.89444273,
"band_gap": 0.4588000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004922,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.244000Z",
"spacegroup": 63
},
{
"id": "mp-1194995",
"created_at": "2022-09-04T14:45:00.687439Z",
"structure_string": "H72 Pb6 C20 I20 N8\n1.0\n4.515230 -26.467060 0.000000\n4.515230 26.467060 0.000000\n0.000000 0.000000 9.161501\nH Pb C I N\n72 6 20 20 8\ndirect\n0.677152 0.518742 0.902872 H\n0.518742 0.677152 0.097128 H\n0.177152 0.018742 0.597128 H\n0.018742 0.177152 0.402872 H\n0.755763 0.633689 0.015297 H\n0.633689 0.755763 0.984703 H\n0.255763 0.133689 0.484703 H\n0.133689 0.255763 0.515297 H\n0.649919 0.553925 0.878468 H\n0.553925 0.649919 0.121532 H\n0.149919 0.053925 0.621532 H\n0.053925 0.149919 0.378468 H\n0.422050 0.301116 0.984516 H\n0.301116 0.422050 0.015484 H\n0.922050 0.801116 0.515484 H\n0.801116 0.922050 0.484516 H\n0.506747 0.425353 0.105297 H\n0.425353 0.506747 0.894703 H\n0.006747 0.925353 0.394703 H\n0.925353 0.006747 0.605297 H\n0.535509 0.387496 0.135216 H\n0.387496 0.535509 0.864784 H\n0.035509 0.887496 0.364784 H\n0.887496 0.035509 0.635216 H\n0.233469 0.926175 0.583943 H\n0.926175 0.233469 0.416057 H\n0.733469 0.426175 0.916057 H\n0.426175 0.733469 0.083943 H\n0.091950 0.754151 0.616894 H\n0.754151 0.091950 0.383106 H\n0.591950 0.254151 0.883106 H\n0.254151 0.591950 0.116894 H\n0.103733 0.793363 0.453028 H\n0.793363 0.103733 0.546972 H\n0.603733 0.293363 0.046972 H\n0.293363 0.603733 0.953028 H\n0.341738 0.973748 0.405593 H\n0.973748 0.341738 0.594407 H\n0.841738 0.473748 0.094407 H\n0.473748 0.841738 0.905593 H\n0.316372 0.918725 0.575352 H\n0.918725 0.316372 0.424648 H\n0.816372 0.418725 0.924648 H\n0.418725 0.816372 0.075352 H\n0.061733 0.645787 0.474571 H\n0.645787 0.061733 0.525429 H\n0.561733 0.145787 0.025429 H\n0.145787 0.561733 0.974571 H\n0.111160 0.718849 0.304324 H\n0.718849 0.111160 0.695676 H\n0.611160 0.218849 0.195676 H\n0.218849 0.611160 0.804324 H\n0.274288 0.788492 0.465498 H\n0.788492 0.274288 0.534502 H\n0.774288 0.288492 0.034502 H\n0.288492 0.774288 0.965498 H\n0.357845 0.899769 0.319629 H\n0.899769 0.357845 0.680371 H\n0.857845 0.399769 0.180371 H\n0.399769 0.857845 0.819629 H\n0.229952 0.700784 0.231368 H\n0.700784 0.229952 0.768632 H\n0.729952 0.200784 0.268632 H\n0.200784 0.729952 0.731368 H\n0.147163 0.676860 0.153365 H\n0.676860 0.147163 0.846635 H\n0.647163 0.176860 0.346635 H\n0.176860 0.647163 0.653365 H\n0.056242 0.559094 0.298343 H\n0.559094 0.056242 0.701657 H\n0.556242 0.059094 0.201657 H\n0.059094 0.556242 0.798343 H\n0.013834 0.013834 0.000000 Pb\n0.513834 0.513834 0.500000 Pb\n0.149995 0.902317 0.001251 Pb\n0.902317 0.149995 0.998749 Pb\n0.649995 0.402317 0.498749 Pb\n0.402317 0.649995 0.501251 Pb\n0.520756 0.402465 0.051977 C\n0.402465 0.520756 0.948023 C\n0.020756 0.902465 0.448023 C\n0.902465 0.020756 0.551977 C\n0.257195 0.878469 0.480527 C\n0.878469 0.257195 0.519473 C\n0.757195 0.378469 0.019473 C\n0.378469 0.757195 0.980527 C\n0.158256 0.746848 0.404752 C\n0.746848 0.158256 0.595248 C\n0.658256 0.246848 0.095248 C\n0.246848 0.658256 0.904752 C\n0.248705 0.785509 0.365511 C\n0.785509 0.248705 0.634489 C\n0.748705 0.285509 0.134489 C\n0.285509 0.748705 0.865511 C\n0.166291 0.674738 0.256224 C\n0.674738 0.166291 0.743776 C\n0.666291 0.174738 0.243776 C\n0.174738 0.666291 0.756224 C\n0.061734 0.939672 0.022299 I\n0.939672 0.061734 0.977701 I\n0.561734 0.439672 0.477701 I\n0.439672 0.561734 0.522299 I\n0.417587 0.156235 0.237161 I\n0.156235 0.417587 0.762839 I\n0.917587 0.656235 0.262839 I\n0.656235 0.917587 0.737161 I\n0.375533 0.142296 0.737193 I\n0.142296 0.375533 0.262807 I\n0.875533 0.642296 0.762807 I\n0.642296 0.875533 0.237193 I\n0.758944 0.772535 0.245409 I\n0.772535 0.758944 0.754591 I\n0.258944 0.272535 0.254591 I\n0.272535 0.258944 0.745409 I\n0.207618 0.845249 0.932213 I\n0.845249 0.207618 0.067787 I\n0.707618 0.345249 0.567787 I\n0.345249 0.707618 0.432213 I\n0.657464 0.533332 0.957213 N\n0.533332 0.657464 0.042787 N\n0.157464 0.033332 0.542787 N\n0.033332 0.157464 0.457213 N\n0.166239 0.835783 0.536585 N\n0.835783 0.166239 0.463415 N\n0.666239 0.335783 0.963415 N\n0.335783 0.666239 0.036585 N\n",
"nsites": 126,
"nelements": 5,
"elements": [
"H",
"Pb",
"C",
"I",
"N"
],
"chemical_system": "C-H-I-N-Pb",
"density": 3.1896971037538657,
"density_atomic": 0.057542448352964806,
"volume": 2189.687849691714,
"volume_molar": 10.465562262940653,
"formula_full": "H72 Pb6 C20 I20 N8",
"formula_reduced": "H36Pb3C10(I5N2)2",
"formula_anonymous": "A3B4C10D10E36",
"energy": -598.92195526,
"energy_per_atom": -4.753348851269841,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -588.45395526,
"band_gap": 1.7045,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1611482,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.235000Z",
"spacegroup": 41
},
{
"id": "mp-625807",
"created_at": "2022-09-04T14:45:00.697667Z",
"structure_string": "Al8 H24 O24\n1.0\n5.121339 0.000000 0.000000\n-0.477983 8.811255 0.000000\n-0.317460 -0.384838 9.463318\nAl H O\n8 24 24\ndirect\n0.040843 0.350654 0.496520 Al\n0.967481 0.678857 0.492446 Al\n0.504445 0.833628 0.489472 Al\n0.523571 0.178976 0.495013 Al\n0.991961 0.807853 0.000064 Al\n0.935033 0.169015 0.990133 Al\n0.459712 0.320517 0.991366 Al\n0.480919 0.653068 0.991815 Al\n0.524909 0.014122 0.689520 H\n0.741477 0.006597 0.311172 H\n0.330903 0.557679 0.388356 H\n0.698502 0.474392 0.612884 H\n0.930341 0.106623 0.618300 H\n0.093271 0.931735 0.429447 H\n0.363178 0.361832 0.704148 H\n0.807141 0.814687 0.706052 H\n0.201206 0.214941 0.289897 H\n0.641989 0.421262 0.377956 H\n0.363461 0.616406 0.641150 H\n0.646348 0.952641 0.919293 H\n0.192488 0.927211 0.229832 H\n0.353657 0.015208 0.113817 H\n0.640467 0.513576 0.192634 H\n0.145892 0.473234 0.863192 H\n0.825074 0.604885 0.804001 H\n0.082124 0.399094 0.134172 H\n0.677382 0.226352 0.203965 H\n0.281139 0.785249 0.788756 H\n0.697376 0.758069 0.210995 H\n0.265110 0.106599 0.808242 H\n0.771326 0.272186 0.775461 H\n0.158849 0.644916 0.195940 H\n0.397969 0.020993 0.611338 O\n0.627691 0.007333 0.390469 O\n0.142315 0.523285 0.387685 O\n0.884722 0.507441 0.610755 O\n0.849354 0.203781 0.608272 O\n0.164531 0.838595 0.391023 O\n0.653158 0.677364 0.386541 O\n0.367254 0.345450 0.600831 O\n0.815183 0.833162 0.604983 O\n0.202559 0.198049 0.391959 O\n0.716185 0.321293 0.382360 O\n0.293864 0.711787 0.613242 O\n0.834941 0.978405 0.915157 O\n0.175917 0.972902 0.134052 O\n0.609475 0.490384 0.092120 O\n0.336232 0.477367 0.874144 O\n0.773576 0.680294 0.874516 O\n0.153138 0.302307 0.106328 O\n0.644645 0.180797 0.107320 O\n0.296486 0.804476 0.893194 O\n0.693978 0.793552 0.111907 O\n0.248124 0.163262 0.897237 O\n0.755194 0.294853 0.878373 O\n0.173371 0.662090 0.095580 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 2.426547360219346,
"density_atomic": 0.13113641251705777,
"volume": 427.0362359708118,
"volume_molar": 4.592272004708579,
"formula_full": "Al8 H24 O24",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy": -342.38314234,
"energy_per_atom": -6.113984684642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.89514234,
"band_gap": 4.3037,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004676,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.991000Z",
"spacegroup": 1
},
{
"id": "mp-776159",
"created_at": "2022-09-04T14:45:06.155001Z",
"structure_string": "Nb1 Fe3 Ni2 P6 O24\n1.0\n7.343721 -4.327088 0.000000\n7.343721 4.327088 0.000000\n4.794102 0.000000 7.047731\nNb Fe Ni P O\n1 3 2 6 24\ndirect\n0.857250 0.857250 0.857250 Nb\n0.146405 0.146405 0.146405 Fe\n0.356138 0.356138 0.356138 Fe\n0.643829 0.643829 0.643829 Fe\n0.005979 0.005979 0.005979 Ni\n0.500853 0.500853 0.500853 Ni\n0.446966 0.746945 0.048387 P\n0.746945 0.048387 0.446966 P\n0.048387 0.446966 0.746945 P\n0.953879 0.540489 0.256310 P\n0.256310 0.953879 0.540489 P\n0.540489 0.256310 0.953879 P\n0.505387 0.317591 0.111276 O\n0.111276 0.505387 0.317591 O\n0.255210 0.909392 0.061606 O\n0.317591 0.111276 0.505387 O\n0.612010 0.819576 0.994170 O\n0.443886 0.592112 0.243810 O\n0.909392 0.061606 0.255210 O\n0.592112 0.243810 0.443886 O\n0.996424 0.390615 0.180389 O\n0.243810 0.443886 0.592112 O\n0.937266 0.742450 0.093002 O\n0.180389 0.996424 0.390615 O\n0.819576 0.994170 0.612010 O\n0.061606 0.255210 0.909392 O\n0.755594 0.558697 0.410190 O\n0.994170 0.612010 0.819576 O\n0.410190 0.755594 0.558697 O\n0.093002 0.937266 0.742450 O\n0.558697 0.410190 0.755594 O\n0.390615 0.180389 0.996424 O\n0.680670 0.890141 0.495105 O\n0.742450 0.093002 0.937266 O\n0.890141 0.495105 0.680670 O\n0.495105 0.680670 0.890141 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Nb",
"Fe",
"Ni",
"P",
"O"
],
"chemical_system": "Fe-Nb-Ni-O-P",
"density": 3.513247645256825,
"density_atomic": 0.08037320544064895,
"volume": 447.9104672089252,
"volume_molar": 7.4927218928042,
"formula_full": "Nb1 Fe3 Ni2 P6 O24",
"formula_reduced": "NbFe3Ni2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -284.57367317,
"energy_per_atom": -7.9048242547222225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.23567317,
"band_gap": 1.8176,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.9997448,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.017000Z",
"spacegroup": 146
},
{
"id": "mp-1223986",
"created_at": "2022-09-04T14:44:59.931631Z",
"structure_string": "In2 Hg3 Te6\n1.0\n0.000000 0.000000 -6.408225\n6.392774 -6.582848 0.000000\n-3.248389 -6.628918 -3.204112\nIn Hg Te\n2 3 6\ndirect\n0.986951 0.505499 0.999711 In\n0.653330 0.827834 0.666956 In\n0.985480 0.987046 0.017226 Hg\n0.378639 0.166667 0.333333 Hg\n0.669373 0.346287 0.649441 Hg\n0.261173 0.736433 0.025665 Te\n0.552242 0.884631 0.342808 Te\n0.916011 0.081519 0.665570 Te\n0.248247 0.251814 0.001097 Te\n0.561717 0.448703 0.323858 Te\n0.953505 0.596900 0.641002 Te\n",
"nsites": 11,
"nelements": 3,
"elements": [
"In",
"Hg",
"Te"
],
"chemical_system": "Hg-In-Te",
"density": 6.490287886791422,
"density_atomic": 0.026921608287480938,
"volume": 408.59371708172466,
"volume_molar": 22.369171617434205,
"formula_full": "In2 Hg3 Te6",
"formula_reduced": "In2(HgTe2)3",
"formula_anonymous": "A2B3C6",
"energy": -30.47254241,
"energy_per_atom": -2.770231128181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.940542410000003,
"band_gap": 0.2042999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.103000Z",
"spacegroup": 5
}
]
}