HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=10266",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=10264",
"results": [
{
"id": "mp-1245410",
"created_at": "2022-09-04T14:47:59.438853Z",
"structure_string": "Li12 W8 N20\n1.0\n9.145298 0.204861 0.505894\n-7.443379 8.782984 0.000005\n3.403919 2.884708 7.123265\nLi W N\n12 8 20\ndirect\n0.502768 0.659390 0.981441 Li\n0.497232 0.340611 0.484209 Li\n0.816013 0.656621 0.074818 Li\n0.183989 0.343380 0.890828 Li\n0.673845 0.268292 0.615933 Li\n0.326154 0.731707 0.289780 Li\n0.862741 0.094448 0.271483 Li\n0.137259 0.905552 0.134224 Li\n0.999999 0.999999 0.614763 Li\n0.999999 0.500000 0.864767 Li\n0.999999 0.499999 0.214901 Li\n0.999999 0.999999 0.964903 Li\n0.158952 0.391982 0.462497 W\n0.841053 0.608018 0.621446 W\n0.625027 0.733041 0.479455 W\n0.374976 0.266965 0.104483 W\n0.424174 0.812490 0.817105 W\n0.575819 0.187506 0.241273 W\n0.200811 0.888317 0.678779 W\n0.799190 0.111680 0.879591 W\n0.202944 0.513608 0.281173 N\n0.797058 0.486393 0.484117 N\n0.824277 0.810666 0.220502 N\n0.175726 0.189337 0.044780 N\n0.935540 0.835423 0.813398 N\n0.064459 0.164577 0.748937 N\n0.735305 0.399882 0.163515 N\n0.264693 0.600116 0.898821 N\n0.263851 0.298515 0.334838 N\n0.736151 0.701486 0.598686 N\n0.333182 0.534665 0.550173 N\n0.666821 0.465335 0.883351 N\n0.203700 0.825369 0.889906 N\n0.796300 0.174632 0.093606 N\n0.447037 0.121670 0.518236 N\n0.552962 0.878329 0.965277 N\n0.639725 0.904839 0.537590 N\n0.360269 0.095159 0.177313 N\n0.169952 0.765113 0.522474 N\n0.830049 0.234888 0.692425 N\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"W",
"N"
],
"chemical_system": "Li-N-W",
"density": 5.467629350262302,
"density_atomic": 0.07180853341482246,
"volume": 557.0368603537493,
"volume_molar": 8.386385953896855,
"formula_full": "Li12 W8 N20",
"formula_reduced": "Li3W2N5",
"formula_anonymous": "A2B3C5",
"energy": -321.51548661000004,
"energy_per_atom": -8.037887165250002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.29548661,
"band_gap": 2.0692000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003872,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.801000Z",
"spacegroup": 80
},
{
"id": "mp-1224330",
"created_at": "2022-09-04T14:47:59.490503Z",
"structure_string": "Ho6 Ga8 Co4\n1.0\n-4.256359 0.000000 0.000000\n2.128179 -3.571998 3.878281\n2.128179 10.202465 11.153695\nHo Ga Co\n6 8 4\ndirect\n0.716774 0.697958 0.735591 Ho\n0.382478 0.689713 0.075243 Ho\n0.045199 0.701164 0.389233 Ho\n0.618297 0.299017 0.937576 Ho\n0.285154 0.303205 0.267102 Ho\n0.950422 0.301189 0.599655 Ho\n0.606070 0.678695 0.533445 Ga\n0.276545 0.679540 0.873550 Ga\n0.096835 0.109654 0.084017 Ga\n0.765797 0.119289 0.412304 Ga\n0.433761 0.121443 0.746081 Ga\n0.571542 0.894158 0.248925 Ga\n0.244533 0.906211 0.582856 Ga\n0.916076 0.909825 0.922326 Ga\n0.723676 0.309595 0.137756 Co\n0.374512 0.287982 0.461042 Co\n0.045018 0.295452 0.794585 Co\n0.947313 0.695911 0.198714 Co\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ho",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-Ho",
"density": 8.760249786087694,
"density_atomic": 0.0532555058119105,
"volume": 337.99322202615025,
"volume_molar": 11.308015327596717,
"formula_full": "Ho6 Ga8 Co4",
"formula_reduced": "Ho3(Ga2Co)2",
"formula_anonymous": "A2B3C4",
"energy": -89.43460138,
"energy_per_atom": -4.968588965555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.43460138,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1271449,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.897000Z",
"spacegroup": 8
},
{
"id": "mp-1520975",
"created_at": "2022-09-04T14:47:59.501612Z",
"structure_string": "K1 La1 Tb1 Bi1 O6\n1.0\n0.000000 -4.301907 -4.301907\n4.301907 0.000000 -4.301907\n4.301907 -4.301907 0.000000\nK La Tb Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Tb\n-0.000000 0.000000 0.000000 Bi\n0.756116 0.243884 0.243884 O\n0.243884 0.756116 0.756116 O\n0.756116 0.243884 0.756116 O\n0.243884 0.756116 0.243884 O\n0.756116 0.756116 0.243884 O\n0.243884 0.243884 0.756116 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"La",
"Tb",
"Bi",
"O"
],
"chemical_system": "Bi-K-La-O-Tb",
"density": 6.694334827762393,
"density_atomic": 0.06280394896698759,
"volume": 159.22565641941438,
"volume_molar": 9.588793155611109,
"formula_full": "K1 La1 Tb1 Bi1 O6",
"formula_reduced": "KLaTbBiO6",
"formula_anonymous": "ABCDE6",
"energy": -69.96920136,
"energy_per_atom": -6.996920136,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.84720136,
"band_gap": 1.9221,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.630000Z",
"spacegroup": 216
},
{
"id": "mp-1198337",
"created_at": "2022-09-04T14:47:59.516472Z",
"structure_string": "Yb8 Fe12 Si20\n1.0\n10.424793 0.000000 0.000000\n0.000000 10.424793 0.000000\n0.000000 0.000000 5.459556\nYb Fe Si\n8 12 20\ndirect\n0.570830 0.735384 0.500000 Yb\n0.429170 0.264616 0.500000 Yb\n0.070830 0.764616 0.000000 Yb\n0.929170 0.235384 0.000000 Yb\n0.264616 0.570830 0.500000 Yb\n0.735384 0.429170 0.500000 Yb\n0.235384 0.070830 0.000000 Yb\n0.764616 0.929170 0.000000 Yb\n0.877246 0.854183 0.500000 Fe\n0.122754 0.145817 0.500000 Fe\n0.377246 0.645817 0.000000 Fe\n0.622754 0.354183 0.000000 Fe\n0.145817 0.877246 0.500000 Fe\n0.854183 0.122754 0.500000 Fe\n0.354183 0.377246 0.000000 Fe\n0.645817 0.622754 0.000000 Fe\n0.500000 0.000000 0.250000 Fe\n0.000000 0.500000 0.750000 Fe\n0.000000 0.500000 0.250000 Fe\n0.500000 0.000000 0.750000 Fe\n0.677754 0.177754 0.250000 Si\n0.322246 0.822246 0.250000 Si\n0.177754 0.322246 0.750000 Si\n0.822246 0.677754 0.750000 Si\n0.822246 0.677754 0.250000 Si\n0.177754 0.322246 0.250000 Si\n0.677754 0.177754 0.750000 Si\n0.322246 0.822246 0.750000 Si\n0.500000 0.500000 0.232851 Si\n0.000000 0.000000 0.732851 Si\n0.500000 0.500000 0.767149 Si\n0.000000 0.000000 0.267149 Si\n0.682905 0.975982 0.500000 Si\n0.317095 0.024018 0.500000 Si\n0.182905 0.524018 0.000000 Si\n0.817095 0.475982 0.000000 Si\n0.024018 0.682905 0.500000 Si\n0.975982 0.317095 0.500000 Si\n0.475982 0.182905 0.000000 Si\n0.524018 0.817095 0.000000 Si\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Yb",
"Fe",
"Si"
],
"chemical_system": "Fe-Si-Yb",
"density": 7.321884156118635,
"density_atomic": 0.06741674590228919,
"volume": 593.3243953657183,
"volume_molar": 8.932707563085618,
"formula_full": "Yb8 Fe12 Si20",
"formula_reduced": "Yb2Fe3Si5",
"formula_anonymous": "A2B3C5",
"energy": -242.10881515000003,
"energy_per_atom": -6.052720378750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.52881515,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.679646,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.891000Z",
"spacegroup": 128
},
{
"id": "mp-1256602",
"created_at": "2022-09-04T14:47:59.523100Z",
"structure_string": "Si2 H28 O8 F12\n1.0\n5.646902 0.000000 -1.945176\n0.000000 13.120124 0.000000\n-0.040279 0.000000 6.411094\nSi H O F\n2 28 8 12\ndirect\n0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.641289 0.096057 0.415578 H\n0.358711 0.596057 0.084422 H\n0.358711 0.903943 0.584422 H\n0.641289 0.403943 0.915578 H\n0.734070 0.123020 0.212751 H\n0.265930 0.623020 0.287249 H\n0.265930 0.876980 0.787249 H\n0.734070 0.376980 0.712751 H\n0.860987 0.185523 0.475353 H\n0.139013 0.685523 0.024647 H\n0.139013 0.814477 0.524647 H\n0.860987 0.314477 0.975353 H\n0.111572 0.286144 0.601566 H\n0.888428 0.786144 0.898434 H\n0.888428 0.713856 0.398434 H\n0.111572 0.213856 0.101566 H\n0.141335 0.176123 0.730058 H\n0.858665 0.676123 0.769942 H\n0.858665 0.823877 0.269942 H\n0.141335 0.323877 0.230058 H\n0.360151 0.076841 0.568205 H\n0.639849 0.576841 0.931795 H\n0.639849 0.923159 0.431795 H\n0.360151 0.423159 0.068205 H\n0.464460 0.082485 0.673422 H\n0.535540 0.582485 0.826578 H\n0.535540 0.917515 0.326578 H\n0.464460 0.417515 0.173422 H\n0.697645 0.152198 0.345373 O\n0.302355 0.652198 0.154627 O\n0.302355 0.847802 0.654627 O\n0.697645 0.347802 0.845373 O\n0.029800 0.225602 0.636965 O\n0.970200 0.725602 0.863035 O\n0.970200 0.774398 0.363035 O\n0.029800 0.274398 0.136965 O\n0.190090 0.396012 0.527193 F\n0.809910 0.896012 0.972807 F\n0.809910 0.603988 0.472807 F\n0.190090 0.103988 0.027193 F\n0.225867 0.581379 0.491912 F\n0.774133 0.081379 0.008088 F\n0.774133 0.418621 0.508088 F\n0.225867 0.918621 0.991912 F\n0.088134 0.512579 0.777931 F\n0.911866 0.012579 0.722069 F\n0.911866 0.487421 0.222069 F\n0.088134 0.987421 0.277931 F\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Si",
"H",
"O",
"F"
],
"chemical_system": "F-H-O-Si",
"density": 1.542860884818009,
"density_atomic": 0.10549468585236471,
"volume": 473.9575230355476,
"volume_molar": 5.708477835962019,
"formula_full": "Si2 H28 O8 F12",
"formula_reduced": "SiH14(O2F3)2",
"formula_anonymous": "AB4C6D14",
"energy": -248.4930796,
"energy_per_atom": -4.969861592,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.4530796,
"band_gap": 7.287599999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.39e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.451000Z",
"spacegroup": 14
},
{
"id": "mp-1177412",
"created_at": "2022-09-04T14:47:59.539417Z",
"structure_string": "Li4 Mn3 Fe2 Sn1 P6 O24\n1.0\n8.591331 0.000000 0.000000\n3.894466 7.740066 0.000000\n3.909790 2.473226 7.371349\nLi Mn Fe Sn P O\n4 3 2 1 6 24\ndirect\n0.255218 0.646241 0.848413 Li\n0.706336 0.354124 0.151686 Li\n0.361114 0.148297 0.706923 Li\n0.147447 0.702838 0.361078 Li\n0.848628 0.850745 0.847028 Mn\n0.652405 0.650552 0.647867 Mn\n0.345739 0.342759 0.345539 Mn\n0.983538 0.996292 0.996214 Fe\n0.510127 0.500736 0.498063 Fe\n0.148249 0.148439 0.153403 Sn\n0.753784 0.055557 0.444904 P\n0.434219 0.749827 0.052401 P\n0.069326 0.450572 0.756882 P\n0.940635 0.559151 0.256387 P\n0.560010 0.252592 0.944066 P\n0.253125 0.943720 0.561855 P\n0.901228 0.499960 0.707608 O\n0.695370 0.902133 0.471217 O\n0.940700 0.739192 0.095180 O\n0.434646 0.695267 0.907886 O\n0.990865 0.395760 0.190490 O\n0.749171 0.568222 0.398028 O\n0.746445 0.101749 0.923277 O\n0.548936 0.409395 0.763234 O\n0.832581 0.016059 0.587202 O\n0.393237 0.749603 0.577169 O\n0.900725 0.091002 0.240565 O\n0.592441 0.817863 0.991987 O\n0.398771 0.179330 0.997641 O\n0.101560 0.925134 0.749164 O\n0.601329 0.247371 0.425684 O\n0.189833 0.991731 0.398181 O\n0.425970 0.597653 0.242716 O\n0.235015 0.902004 0.094656 O\n0.256114 0.425638 0.598524 O\n0.059053 0.587800 0.827381 O\n0.531735 0.318931 0.094003 O\n0.092552 0.246821 0.902580 O\n0.324798 0.091089 0.532378 O\n0.087028 0.524853 0.333540 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Fe",
"Sn",
"P",
"O"
],
"chemical_system": "Fe-Li-Mn-O-P-Sn",
"density": 3.363268469978409,
"density_atomic": 0.0816033339195102,
"volume": 490.1760513786627,
"volume_molar": 7.379772946458247,
"formula_full": "Li4 Mn3 Fe2 Sn1 P6 O24",
"formula_reduced": "Li4Mn3Fe2Sn(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -305.63409883,
"energy_per_atom": -7.6408524707500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.63009883,
"band_gap": 2.0245999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.0182459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.037000Z",
"spacegroup": 1
},
{
"id": "mp-763023",
"created_at": "2022-09-04T14:47:59.471618Z",
"structure_string": "Fe8 O10 F6\n1.0\n4.740521 0.000000 0.000000\n0.021680 6.071843 0.000000\n0.379159 0.032659 9.454849\nFe O F\n8 10 6\ndirect\n0.039202 0.001655 0.991356 Fe\n0.007091 0.497719 0.007075 Fe\n0.974989 0.001616 0.483358 Fe\n0.941225 0.498180 0.497969 Fe\n0.494312 0.250196 0.246194 Fe\n0.517874 0.751051 0.262069 Fe\n0.490512 0.249413 0.745178 Fe\n0.544513 0.749556 0.767667 Fe\n0.782572 0.252578 0.399819 O\n0.788431 0.749090 0.404285 O\n0.841900 0.750010 0.911400 O\n0.698810 0.501885 0.154731 O\n0.688306 0.004893 0.652555 O\n0.674425 0.495957 0.657436 O\n0.302146 0.001778 0.342275 O\n0.325771 0.000885 0.843890 O\n0.317127 0.496886 0.851498 O\n0.200140 0.249396 0.092707 O\n0.812641 0.246968 0.901246 F\n0.713646 0.998244 0.146534 F\n0.282281 0.500508 0.349528 F\n0.168618 0.744753 0.590445 F\n0.216441 0.752347 0.105623 F\n0.177029 0.254437 0.595161 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.397736258238476,
"density_atomic": 0.08818811021310242,
"volume": 272.1455300720826,
"volume_molar": 6.828744538745393,
"formula_full": "Fe8 O10 F6",
"formula_reduced": "Fe4O5F3",
"formula_anonymous": "A3B4C5",
"energy": -172.72308082,
"energy_per_atom": -7.196795034166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.03308082,
"band_gap": 0.0192000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.168000Z",
"spacegroup": 1
},
{
"id": "mp-1209440",
"created_at": "2022-09-04T14:47:59.474989Z",
"structure_string": "Sc4 Ge19 Rh6\n1.0\n-5.103523 -5.103523 5.103523\n-5.103523 5.103523 -5.103523\n5.103523 -5.103523 -5.103523\nSc Ge Rh\n4 19 6\ndirect\n0.647289 0.647289 0.647289 Sc\n0.352711 0.000000 0.000000 Sc\n0.000000 0.352711 0.000000 Sc\n0.000000 0.000000 0.352711 Sc\n0.700028 0.700028 0.000000 Ge\n0.299972 0.299972 0.000000 Ge\n0.700028 0.000000 0.700028 Ge\n0.299972 0.000000 0.299972 Ge\n0.000000 0.700028 0.700028 Ge\n0.000000 0.299972 0.299972 Ge\n0.000000 0.000000 0.000000 Ge\n0.331874 0.553987 0.333661 Ge\n0.668126 0.001787 0.222114 Ge\n0.779674 0.446013 0.777886 Ge\n0.553987 0.333661 0.331874 Ge\n0.220326 0.998213 0.666339 Ge\n0.001787 0.222114 0.668126 Ge\n0.446013 0.777886 0.779674 Ge\n0.998213 0.666339 0.220326 Ge\n0.333661 0.331874 0.553987 Ge\n0.777886 0.779674 0.446013 Ge\n0.666339 0.220326 0.998213 Ge\n0.222114 0.668126 0.001787 Ge\n0.357509 0.857509 0.500000 Rh\n0.642491 0.142491 0.500000 Rh\n0.857509 0.500000 0.357509 Rh\n0.142491 0.500000 0.642491 Rh\n0.500000 0.357509 0.857509 Rh\n0.500000 0.642491 0.142491 Rh\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Sc",
"Ge",
"Rh"
],
"chemical_system": "Ge-Rh-Sc",
"density": 6.800180119512723,
"density_atomic": 0.05454158788672614,
"volume": 531.7043585204781,
"volume_molar": 11.04137410246836,
"formula_full": "Sc4 Ge19 Rh6",
"formula_reduced": "Sc4Ge19Rh6",
"formula_anonymous": "A4B6C19",
"energy": -161.78052866,
"energy_per_atom": -5.578638919310344,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.78052866,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039276,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.244000Z",
"spacegroup": 197
},
{
"id": "mp-717",
"created_at": "2022-09-04T14:47:59.476962Z",
"structure_string": "B4 O6\n1.0\n2.334802 -3.937788 0.000000\n2.334802 3.937788 0.000000\n0.000000 0.000000 4.169527\nB O\n4 6\ndirect\n0.492754 0.823558 0.567531 B\n0.507246 0.176442 0.067531 B\n0.176442 0.507246 0.067531 B\n0.823558 0.492754 0.567531 B\n0.740577 0.740577 0.503746 O\n0.259423 0.259423 0.003746 O\n0.582042 0.159765 0.416897 O\n0.417958 0.840235 0.916897 O\n0.840235 0.417958 0.916897 O\n0.159765 0.582042 0.416897 O\n",
"nsites": 10,
"nelements": 2,
"elements": [
"B",
"O"
],
"chemical_system": "B-O",
"density": 3.0157489529776393,
"density_atomic": 0.13043100061426216,
"volume": 76.66888970340796,
"volume_molar": 4.617108457068373,
"formula_full": "B4 O6",
"formula_reduced": "B2O3",
"formula_anonymous": "A2B3",
"energy": -84.12938683,
"energy_per_atom": -8.412938683,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.00738683,
"band_gap": 8.3751,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009046,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.476000Z",
"spacegroup": 36
},
{
"id": "mp-558469",
"created_at": "2022-09-04T14:47:59.489026Z",
"structure_string": "Ag24 P12 S36\n1.0\n12.024774 0.000000 0.000000\n0.000000 6.600117 0.000000\n0.000000 1.178150 19.955661\nAg P S\n24 12 36\ndirect\n0.075266 0.424141 0.166660 Ag\n0.776563 0.963320 0.784912 Ag\n0.700051 0.921188 0.007716 Ag\n0.367896 0.522978 0.107122 Ag\n0.666726 0.478700 0.128284 Ag\n0.924734 0.575859 0.833340 Ag\n0.723437 0.963320 0.284912 Ag\n0.055047 0.084134 0.906880 Ag\n0.223437 0.036680 0.215088 Ag\n0.575266 0.575859 0.333340 Ag\n0.166726 0.521300 0.371716 Ag\n0.276563 0.036680 0.715088 Ag\n0.799949 0.921188 0.507716 Ag\n0.200051 0.078812 0.492284 Ag\n0.632104 0.477022 0.892878 Ag\n0.944953 0.915866 0.093120 Ag\n0.833274 0.478700 0.628284 Ag\n0.867896 0.477022 0.392878 Ag\n0.132104 0.522978 0.607122 Ag\n0.555047 0.915866 0.593120 Ag\n0.299949 0.078812 0.992284 Ag\n0.333274 0.521300 0.871716 Ag\n0.444953 0.084134 0.406880 Ag\n0.424734 0.424141 0.666660 Ag\n0.906498 0.461441 0.009438 P\n0.994976 0.047001 0.625718 P\n0.406498 0.538559 0.490562 P\n0.484987 0.159846 0.232007 P\n0.984987 0.840154 0.267993 P\n0.593502 0.461441 0.509438 P\n0.494976 0.952999 0.874282 P\n0.015013 0.159846 0.732007 P\n0.515013 0.840154 0.767993 P\n0.093502 0.538559 0.990562 P\n0.505024 0.047001 0.125719 P\n0.005024 0.952999 0.374282 P\n0.536651 0.087396 0.702560 S\n0.613341 0.164093 0.492319 S\n0.386659 0.835907 0.507681 S\n0.143417 0.903898 0.607710 S\n0.036651 0.912604 0.797440 S\n0.621633 0.536988 0.606493 S\n0.632004 0.311747 0.250416 S\n0.963349 0.087396 0.202560 S\n0.682730 0.646386 0.442096 S\n0.978021 0.298740 0.561389 S\n0.886659 0.164093 0.992319 S\n0.182730 0.353614 0.057904 S\n0.852766 0.877954 0.628828 S\n0.352766 0.122046 0.871172 S\n0.147234 0.122046 0.371172 S\n0.478021 0.701260 0.938611 S\n0.121633 0.463012 0.893507 S\n0.021979 0.701260 0.438611 S\n0.152022 0.341945 0.729180 S\n0.463349 0.912604 0.297440 S\n0.643417 0.096102 0.892290 S\n0.847978 0.658055 0.270820 S\n0.521979 0.298740 0.061389 S\n0.378367 0.463012 0.393507 S\n0.878367 0.536988 0.106493 S\n0.347978 0.341945 0.229180 S\n0.817270 0.646386 0.942096 S\n0.317270 0.353614 0.557904 S\n0.132004 0.688253 0.249584 S\n0.356583 0.903898 0.107710 S\n0.113341 0.835907 0.007681 S\n0.867996 0.311747 0.750416 S\n0.647234 0.877954 0.128828 S\n0.856583 0.096102 0.392290 S\n0.652022 0.658055 0.770820 S\n0.367996 0.688253 0.749584 S\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Ag",
"P",
"S"
],
"chemical_system": "Ag-P-S",
"density": 4.314293549341161,
"density_atomic": 0.04546087826418499,
"volume": 1583.7793449917372,
"volume_molar": 13.24686409489006,
"formula_full": "Ag24 P12 S36",
"formula_reduced": "Ag2PS3",
"formula_anonymous": "AB2C3",
"energy": -312.5944136,
"energy_per_atom": -4.341589077777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -294.4864136,
"band_gap": 1.7759000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0585054,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.698000Z",
"spacegroup": 14
},
{
"id": "mp-1105922",
"created_at": "2022-09-04T14:47:59.496613Z",
"structure_string": "Ba4 Dy2 Ga2 Te10\n1.0\n2.259357 -10.205678 0.000000\n2.259357 10.205678 0.000000\n0.000000 0.000000 14.318163\nBa Dy Ga Te\n4 2 2 10\ndirect\n0.127097 0.872903 0.820728 Ba\n0.872903 0.127097 0.320728 Ba\n0.121111 0.878889 0.182312 Ba\n0.878889 0.121111 0.682312 Ba\n0.204809 0.795191 0.520226 Dy\n0.795191 0.204809 0.020226 Dy\n0.440560 0.559440 0.923493 Ga\n0.559440 0.440560 0.423493 Ga\n0.351911 0.648089 0.502874 Te\n0.648089 0.351911 0.002874 Te\n0.296373 0.703627 0.164319 Te\n0.703627 0.296373 0.664319 Te\n0.312885 0.687115 0.866507 Te\n0.687115 0.312885 0.366507 Te\n0.501557 0.498443 0.763052 Te\n0.498443 0.501557 0.263052 Te\n0.045022 0.954978 0.531639 Te\n0.954978 0.045022 0.031639 Te\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Dy",
"Ga",
"Te"
],
"chemical_system": "Ba-Dy-Ga-Te",
"density": 5.758294933640973,
"density_atomic": 0.02726016539415856,
"volume": 660.3041375477908,
"volume_molar": 22.091358115128873,
"formula_full": "Ba4 Dy2 Ga2 Te10",
"formula_reduced": "Ba2DyGaTe5",
"formula_anonymous": "ABC2D5",
"energy": -81.75781847,
"energy_per_atom": -4.542101026111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.53781846999999,
"band_gap": 0.4117999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0031142,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.272000Z",
"spacegroup": 36
},
{
"id": "mp-28463",
"created_at": "2022-09-04T14:47:59.504242Z",
"structure_string": "Li4 Nb12 Cl32\n1.0\n6.512948 -6.729151 0.000000\n6.512948 6.729151 0.000000\n0.000000 0.000000 13.655410\nLi Nb Cl\n4 12 32\ndirect\n0.419754 0.580246 0.412583 Li\n0.080246 0.919754 0.912583 Li\n0.580246 0.419754 0.587417 Li\n0.919754 0.080246 0.087417 Li\n0.090377 0.909623 0.621947 Nb\n0.659794 0.659794 0.000000 Nb\n0.840206 0.840206 0.500000 Nb\n0.340206 0.340206 0.000000 Nb\n0.159794 0.159794 0.500000 Nb\n0.624051 0.375949 0.089428 Nb\n0.875949 0.124051 0.589428 Nb\n0.375949 0.624051 0.910572 Nb\n0.124051 0.875949 0.410572 Nb\n0.590377 0.409623 0.878053 Nb\n0.909623 0.090377 0.378053 Nb\n0.409623 0.590377 0.121947 Nb\n0.204466 0.422228 0.142704 Cl\n0.865407 0.865407 0.000000 Cl\n0.634593 0.634593 0.500000 Cl\n0.134593 0.134593 0.000000 Cl\n0.365407 0.365407 0.500000 Cl\n0.794281 0.205719 0.206651 Cl\n0.705719 0.294281 0.706651 Cl\n0.205719 0.794281 0.793349 Cl\n0.294281 0.705719 0.293349 Cl\n0.459770 0.540230 0.748836 Cl\n0.040230 0.959770 0.248836 Cl\n0.540230 0.459770 0.251164 Cl\n0.295534 0.077772 0.642704 Cl\n0.332900 0.041008 0.393189 Cl\n0.077772 0.295534 0.357296 Cl\n0.422228 0.204466 0.857296 Cl\n0.704466 0.922228 0.357296 Cl\n0.795534 0.577772 0.857296 Cl\n0.922228 0.704466 0.642704 Cl\n0.577772 0.795534 0.142704 Cl\n0.041008 0.332900 0.606811 Cl\n0.167100 0.458992 0.893189 Cl\n0.754417 0.245583 0.960450 Cl\n0.458992 0.167100 0.106811 Cl\n0.667100 0.958992 0.606811 Cl\n0.832900 0.541008 0.106811 Cl\n0.958992 0.667100 0.393189 Cl\n0.541008 0.832900 0.893189 Cl\n0.254417 0.745583 0.539550 Cl\n0.245583 0.754417 0.039550 Cl\n0.745583 0.254417 0.460450 Cl\n0.959770 0.040230 0.751164 Cl\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Nb",
"Cl"
],
"chemical_system": "Cl-Li-Nb",
"density": 3.159115824827707,
"density_atomic": 0.04010223825486611,
"volume": 1196.9406718632606,
"volume_molar": 15.016969181936513,
"formula_full": "Li4 Nb12 Cl32",
"formula_reduced": "LiNb3Cl8",
"formula_anonymous": "AB3C8",
"energy": -272.56616496000004,
"energy_per_atom": -5.678461770000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.91816496,
"band_gap": 0.8827000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016287,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.062000Z",
"spacegroup": 64
}
]
}