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_theoretical&page=12116",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12114",
"results": [
{
"id": "mp-608014",
"created_at": "2022-09-04T14:40:12.078579Z",
"structure_string": "K2 Ge2 Pb2 O7\n1.0\n2.942801 -5.097081 0.000000\n2.942801 5.097081 0.000000\n0.000000 0.000000 8.108644\nK Ge Pb O\n2 2 2 7\ndirect\n0.666667 0.333333 0.920372 K\n0.333333 0.666667 0.079628 K\n0.000000 0.000000 0.277363 Ge\n0.000000 0.000000 0.722637 Ge\n0.333333 0.666667 0.618228 Pb\n0.666667 0.333333 0.381772 Pb\n0.820086 0.148440 0.208968 O\n0.179914 0.851560 0.791032 O\n0.328354 0.179914 0.208968 O\n0.000000 0.000000 0.500000 O\n0.148440 0.328354 0.791032 O\n0.851560 0.671646 0.208968 O\n0.671646 0.820086 0.791032 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"K",
"Ge",
"Pb",
"O"
],
"chemical_system": "Ge-K-O-Pb",
"density": 5.118890118122561,
"density_atomic": 0.05344199878279047,
"volume": 243.25437476313655,
"volume_molar": 11.26855450238,
"formula_full": "K2 Ge2 Pb2 O7",
"formula_reduced": "K2Ge2Pb2O7",
"formula_anonymous": "A2B2C2D7",
"energy": -79.25004741,
"energy_per_atom": -6.096157493076922,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.44104741,
"band_gap": 3.1648,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.306000Z",
"spacegroup": 147
},
{
"id": "mp-730422",
"created_at": "2022-09-04T14:40:13.484457Z",
"structure_string": "K4 Sb4 P4 O16 F8\n1.0\n7.164966 0.000000 0.000000\n0.000000 9.391151 0.000000\n0.000000 4.641259 9.381863\nK Sb P O F\n4 4 4 16 8\ndirect\n0.249365 0.082458 0.093015 K\n0.749365 0.917542 0.406985 K\n0.750635 0.917542 0.906985 K\n0.250635 0.082458 0.593015 K\n0.250192 0.684018 0.494661 Sb\n0.750192 0.315982 0.005339 Sb\n0.749808 0.315982 0.505339 Sb\n0.249808 0.684018 0.994661 Sb\n0.578009 0.656575 0.258667 P\n0.078009 0.343425 0.241333 P\n0.421991 0.343425 0.741333 P\n0.921991 0.656575 0.758667 P\n0.767643 0.732369 0.234118 O\n0.267643 0.267631 0.265882 O\n0.232357 0.267631 0.765882 O\n0.732357 0.732369 0.734118 O\n0.574940 0.470344 0.337079 O\n0.074940 0.529656 0.162921 O\n0.425060 0.529656 0.662921 O\n0.925060 0.470344 0.837079 O\n0.461576 0.725609 0.346659 O\n0.961576 0.274391 0.153341 O\n0.538424 0.274391 0.653341 O\n0.038424 0.725609 0.846659 O\n0.021815 0.706299 0.611053 O\n0.521815 0.293701 0.888947 O\n0.978185 0.293701 0.388947 O\n0.478185 0.706299 0.111053 O\n0.377952 0.847471 0.525371 F\n0.877952 0.152529 0.974629 F\n0.622048 0.152529 0.474629 F\n0.122048 0.847471 0.025371 F\n0.117088 0.865878 0.339813 F\n0.617088 0.134122 0.160187 F\n0.882912 0.134122 0.660187 F\n0.382912 0.865878 0.839813 F\n",
"nsites": 36,
"nelements": 5,
"elements": [
"K",
"Sb",
"P",
"O",
"F"
],
"chemical_system": "F-K-O-P-Sb",
"density": 3.091561994296379,
"density_atomic": 0.05702699094864025,
"volume": 631.2800202350214,
"volume_molar": 10.56015872453041,
"formula_full": "K4 Sb4 P4 O16 F8",
"formula_reduced": "KSbP(O2F)2",
"formula_anonymous": "ABCD2E4",
"energy": -225.80395789,
"energy_per_atom": -6.272332163611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.11595789,
"band_gap": 0.0530999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0032898,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.016000Z",
"spacegroup": 14
},
{
"id": "mp-571219",
"created_at": "2022-09-04T14:40:11.216769Z",
"structure_string": "Tl12 Bi4 I24\n1.0\n9.278990 0.000000 0.000000\n0.000000 13.962085 0.000000\n0.000000 3.470970 13.579916\nTl Bi I\n12 4 24\ndirect\n0.159315 0.691732 0.046727 Tl\n0.123150 0.869143 0.350163 Tl\n0.840685 0.308268 0.953273 Tl\n0.858588 0.514912 0.205863 Tl\n0.358588 0.985088 0.794137 Tl\n0.659315 0.808268 0.953273 Tl\n0.623150 0.630857 0.649837 Tl\n0.641412 0.014912 0.205863 Tl\n0.376850 0.369143 0.350163 Tl\n0.340685 0.191732 0.046727 Tl\n0.876850 0.130857 0.649837 Tl\n0.141412 0.485088 0.794137 Tl\n0.996361 0.201460 0.266654 Bi\n0.496361 0.298540 0.733346 Bi\n0.003639 0.798540 0.733346 Bi\n0.503639 0.701460 0.266654 Bi\n0.857716 0.619597 0.892005 I\n0.835990 0.031314 0.402803 I\n0.485850 0.818264 0.425081 I\n0.192730 0.207275 0.812125 I\n0.164010 0.968686 0.597197 I\n0.014150 0.318264 0.425081 I\n0.807270 0.792725 0.187875 I\n0.642284 0.119597 0.892005 I\n0.988424 0.085619 0.102396 I\n0.307270 0.707275 0.812125 I\n0.335990 0.468686 0.597197 I\n0.511576 0.585619 0.102396 I\n0.801527 0.383767 0.683777 I\n0.357716 0.880403 0.107995 I\n0.142284 0.380403 0.107995 I\n0.514150 0.181736 0.574919 I\n0.488424 0.414381 0.897604 I\n0.664010 0.531314 0.402803 I\n0.985850 0.681736 0.574919 I\n0.011576 0.914381 0.897604 I\n0.698473 0.883767 0.683777 I\n0.198473 0.616233 0.316223 I\n0.301527 0.116233 0.316223 I\n0.692730 0.292725 0.187875 I\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Tl",
"Bi",
"I"
],
"chemical_system": "Bi-I-Tl",
"density": 5.978534698929383,
"density_atomic": 0.022735888117467483,
"volume": 1759.3330769986012,
"volume_molar": 26.487378583523736,
"formula_full": "Tl12 Bi4 I24",
"formula_reduced": "Tl3BiI6",
"formula_anonymous": "AB3C6",
"energy": -113.28012914,
"energy_per_atom": -2.8320032285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.18412914,
"band_gap": 2.4589,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002472,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.639000Z",
"spacegroup": 14
},
{
"id": "mp-1204015",
"created_at": "2022-09-04T14:40:03.756324Z",
"structure_string": "Ca4 Fe12 Si8 O36\n1.0\n0.000000 0.000000 5.980916\n9.188101 0.000000 0.000000\n0.000000 20.126329 0.000000\nCa Fe Si O\n4 12 8 36\ndirect\n0.250000 0.512011 0.954098 Ca\n0.250000 0.987989 0.454098 Ca\n0.750000 0.487989 0.045902 Ca\n0.750000 0.012011 0.545902 Ca\n0.997785 0.367843 0.634822 Fe\n0.502215 0.132157 0.134822 Fe\n0.497785 0.632157 0.365178 Fe\n0.002215 0.867843 0.865178 Fe\n0.002215 0.632157 0.365178 Fe\n0.497785 0.867843 0.865178 Fe\n0.502215 0.367843 0.634822 Fe\n0.997785 0.132157 0.134822 Fe\n0.250000 0.943841 0.241087 Fe\n0.250000 0.556159 0.741087 Fe\n0.750000 0.056159 0.758913 Fe\n0.750000 0.443841 0.258913 Fe\n0.250000 0.222951 0.553912 Si\n0.250000 0.277049 0.053912 Si\n0.750000 0.777049 0.446088 Si\n0.750000 0.722951 0.946088 Si\n0.250000 0.655089 0.251483 Si\n0.250000 0.844911 0.751483 Si\n0.750000 0.344911 0.748517 Si\n0.750000 0.155089 0.248517 Si\n0.250000 0.406351 0.567125 O\n0.250000 0.093649 0.067125 O\n0.750000 0.593649 0.432875 O\n0.750000 0.906351 0.932875 O\n0.250000 0.200536 0.637953 O\n0.250000 0.299464 0.137953 O\n0.750000 0.799464 0.362047 O\n0.750000 0.700536 0.862047 O\n0.250000 0.545531 0.402495 O\n0.250000 0.954469 0.902495 O\n0.750000 0.454469 0.597505 O\n0.750000 0.045531 0.097505 O\n0.250000 0.771380 0.318759 O\n0.250000 0.728620 0.818759 O\n0.750000 0.228620 0.681241 O\n0.750000 0.271380 0.181241 O\n0.033083 0.152343 0.518862 O\n0.466917 0.347656 0.018862 O\n0.533083 0.847657 0.481138 O\n0.966917 0.652343 0.981138 O\n0.966917 0.847657 0.481138 O\n0.533083 0.652343 0.981138 O\n0.466917 0.152343 0.518862 O\n0.033083 0.347656 0.018862 O\n0.519618 0.437943 0.730915 O\n0.980382 0.062057 0.230915 O\n0.019618 0.562057 0.269085 O\n0.480382 0.937943 0.769085 O\n0.480382 0.562057 0.269085 O\n0.019618 0.937943 0.769085 O\n0.980382 0.437943 0.730915 O\n0.519618 0.062057 0.230915 O\n0.250000 0.758070 0.187861 O\n0.250000 0.741930 0.687861 O\n0.750000 0.241930 0.812139 O\n0.750000 0.258070 0.312139 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"Si",
"O"
],
"chemical_system": "Ca-Fe-O-Si",
"density": 2.448925018964811,
"density_atomic": 0.054249185146014074,
"volume": 1106.007396028297,
"volume_molar": 11.100887034139117,
"formula_full": "Ca4 Fe12 Si8 O36",
"formula_reduced": "CaFe3Si2O9",
"formula_anonymous": "AB2C3D9",
"energy": -462.03131505,
"energy_per_atom": -7.7005219175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -410.22731505,
"band_gap": 1.5845,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.0000132,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.599000Z",
"spacegroup": 62
},
{
"id": "mp-561190",
"created_at": "2022-09-04T14:40:11.225793Z",
"structure_string": "Na2 Au2 S4 O16\n1.0\n8.610165 0.000000 0.000000\n0.000000 4.797697 0.000000\n0.000000 4.009761 8.514019\nNa Au S O\n2 2 4 16\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.000000 Au\n0.500000 0.000000 0.500000 Au\n0.207115 0.606516 0.886803 S\n0.292885 0.606516 0.386803 S\n0.792885 0.393484 0.113197 S\n0.707115 0.393484 0.613197 S\n0.360234 0.636570 0.533015 O\n0.639766 0.363430 0.466985 O\n0.139766 0.636570 0.033015 O\n0.201618 0.252230 0.939012 O\n0.701618 0.747770 0.560988 O\n0.611849 0.226312 0.749423 O\n0.798382 0.747770 0.060988 O\n0.860234 0.363430 0.966985 O\n0.371881 0.677726 0.873773 O\n0.388151 0.773688 0.250577 O\n0.888151 0.226312 0.249423 O\n0.128119 0.677726 0.373773 O\n0.298382 0.252230 0.439012 O\n0.628119 0.322274 0.126227 O\n0.111849 0.773688 0.750577 O\n0.871881 0.322274 0.626227 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Na",
"Au",
"S",
"O"
],
"chemical_system": "Au-Na-O-S",
"density": 3.8911981393903905,
"density_atomic": 0.06823895006711418,
"volume": 351.7052940643956,
"volume_molar": 8.825078278720762,
"formula_full": "Na2 Au2 S4 O16",
"formula_reduced": "NaAu(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -144.47952623999998,
"energy_per_atom": -6.01998026,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.48752624,
"band_gap": 1.753,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024193,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.789000Z",
"spacegroup": 14
},
{
"id": "mp-8732",
"created_at": "2022-09-04T14:40:03.788587Z",
"structure_string": "Ta4 Se2\n1.0\n3.404318 0.000000 0.000000\n0.000000 3.404318 0.000000\n0.000000 0.000000 10.337985\nTa Se\n4 2\ndirect\n0.500000 0.000000 0.769558 Ta\n0.000000 0.500000 0.230442 Ta\n0.000000 0.500000 0.926864 Ta\n0.500000 0.000000 0.073136 Ta\n0.000000 0.500000 0.650728 Se\n0.500000 0.000000 0.349272 Se\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ta",
"Se"
],
"chemical_system": "Se-Ta",
"density": 12.220232609631976,
"density_atomic": 0.050078938009505226,
"volume": 119.81084740377624,
"volume_molar": 12.025296460673683,
"formula_full": "Ta4 Se2",
"formula_reduced": "Ta2Se",
"formula_anonymous": "AB2",
"energy": -58.041862730000005,
"energy_per_atom": -9.673643788333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.09786273,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.208000Z",
"spacegroup": 129
},
{
"id": "mp-556258",
"created_at": "2022-09-04T14:40:07.847580Z",
"structure_string": "Na6 Be2 Al2 Si4 O16\n1.0\n6.931839 0.000000 0.000000\n0.000000 7.260020 0.000000\n0.000000 0.000000 7.374083\nNa Be Al Si O\n6 2 2 4 16\ndirect\n0.247033 0.286647 0.323961 Na\n0.752967 0.713353 0.323961 Na\n0.500000 0.000000 0.033357 Na\n0.000000 0.500000 0.966643 Na\n0.747033 0.213353 0.676039 Na\n0.252967 0.786647 0.676039 Na\n0.000000 0.500000 0.566627 Be\n0.500000 0.000000 0.433373 Be\n0.000000 0.000000 0.033216 Al\n0.500000 0.500000 0.966784 Al\n0.764545 0.300594 0.259636 Si\n0.264545 0.199406 0.740364 Si\n0.235455 0.699406 0.259636 Si\n0.735455 0.800594 0.740364 Si\n0.044688 0.803610 0.168806 O\n0.171494 0.588381 0.441485 O\n0.797192 0.958796 0.894201 O\n0.202808 0.041204 0.894201 O\n0.415910 0.838305 0.294280 O\n0.455312 0.303610 0.831194 O\n0.955312 0.196390 0.168806 O\n0.328506 0.088381 0.558515 O\n0.084090 0.338305 0.705720 O\n0.671494 0.911619 0.558515 O\n0.544688 0.696390 0.831194 O\n0.828506 0.411619 0.441485 O\n0.297192 0.541204 0.105799 O\n0.584090 0.161695 0.294280 O\n0.702808 0.458796 0.105799 O\n0.915910 0.661695 0.705720 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Na",
"Be",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Be-Na-O-Si",
"density": 2.587478707048888,
"density_atomic": 0.0808401198841594,
"volume": 371.1028638130272,
"volume_molar": 7.449445607737202,
"formula_full": "Na6 Be2 Al2 Si4 O16",
"formula_reduced": "Na3BeAl(SiO4)2",
"formula_anonymous": "ABC2D3E8",
"energy": -213.18786382,
"energy_per_atom": -7.106262127333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.19586382,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008074,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.726000Z",
"spacegroup": 18
},
{
"id": "mp-1197884",
"created_at": "2022-09-04T14:40:03.755802Z",
"structure_string": "V1 H17 C4 S4 O20 F12\n1.0\n8.934390 0.000000 0.000000\n0.813989 9.024286 0.000000\n2.143967 2.883888 8.442193\nV H C S O F\n1 17 4 4 20 12\ndirect\n0.000000 0.000000 0.000000 V\n0.172066 0.250229 0.816195 H\n0.827934 0.749771 0.183805 H\n0.993431 0.316548 0.846824 H\n0.006569 0.683452 0.153176 H\n0.821819 0.902109 0.850184 H\n0.178181 0.097891 0.149816 H\n0.764359 0.080293 0.844546 H\n0.235641 0.919707 0.155454 H\n0.142585 0.820345 0.826752 H\n0.857415 0.179655 0.173248 H\n0.277296 0.934091 0.831013 H\n0.722704 0.065909 0.168987 H\n0.500000 0.500000 0.000000 H\n0.415289 0.310923 0.096937 H\n0.584711 0.689077 0.903063 H\n0.560724 0.318545 0.952359 H\n0.439276 0.681455 0.047641 H\n0.422501 0.781858 0.471931 C\n0.577499 0.218142 0.528069 C\n0.932001 0.708568 0.552828 C\n0.067999 0.291432 0.447172 C\n0.505733 0.826425 0.254701 S\n0.494267 0.173575 0.745299 S\n0.909167 0.638731 0.772993 S\n0.090833 0.361269 0.227007 S\n0.061507 0.221485 0.860786 O\n0.938493 0.778515 0.139214 O\n0.845190 0.998124 0.871027 O\n0.154810 0.001876 0.128973 O\n0.166430 0.906217 0.862132 O\n0.833570 0.093783 0.137868 O\n0.637792 0.720767 0.244719 O\n0.362208 0.279233 0.755281 O\n0.540424 0.993425 0.199116 O\n0.459576 0.006575 0.800884 O\n0.379673 0.788675 0.193720 O\n0.620327 0.211325 0.806280 O\n0.055611 0.671647 0.798471 O\n0.944389 0.328353 0.201529 O\n0.870792 0.473636 0.822132 O\n0.129208 0.526364 0.177868 O\n0.779249 0.736685 0.824890 O\n0.220751 0.263315 0.175110 O\n0.518120 0.358877 0.042182 O\n0.481880 0.641123 0.957818 O\n0.293065 0.869603 0.492895 F\n0.706935 0.130397 0.507105 F\n0.387843 0.629333 0.542158 F\n0.612157 0.370667 0.457842 F\n0.524985 0.819082 0.541314 F\n0.475015 0.180918 0.458686 F\n0.062447 0.647786 0.484889 F\n0.937553 0.352214 0.515111 F\n0.940056 0.866501 0.496252 F\n0.059944 0.133499 0.503748 F\n0.810927 0.663724 0.513577 F\n0.189073 0.336276 0.486423 F\n",
"nsites": 58,
"nelements": 6,
"elements": [
"V",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-O-S-V",
"density": 1.9330010729848606,
"density_atomic": 0.08521086230884944,
"volume": 680.6643945202336,
"volume_molar": 7.067339300208655,
"formula_full": "V1 H17 C4 S4 O20 F12",
"formula_reduced": "VH17C4S4(O5F3)4",
"formula_anonymous": "AB4C4D12E17F20",
"energy": -335.85664451,
"energy_per_atom": -5.790631801896552,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.87264451,
"band_gap": 2.8513,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9983265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.346000Z",
"spacegroup": 2
},
{
"id": "mp-19710",
"created_at": "2022-09-04T14:40:03.776418Z",
"structure_string": "Tb12 Fe20 O48\n1.0\n-6.286274 6.286274 6.286274\n6.286274 -6.286274 6.286274\n6.286274 6.286274 -6.286274\nTb Fe O\n12 20 48\ndirect\n0.625000 0.250000 0.875000 Tb\n0.250000 0.875000 0.625000 Tb\n0.625000 0.875000 0.750000 Tb\n0.375000 0.750000 0.125000 Tb\n0.750000 0.125000 0.375000 Tb\n0.375000 0.125000 0.250000 Tb\n0.125000 0.250000 0.375000 Tb\n0.250000 0.375000 0.125000 Tb\n0.125000 0.375000 0.750000 Tb\n0.875000 0.750000 0.625000 Tb\n0.750000 0.625000 0.875000 Tb\n0.875000 0.625000 0.250000 Tb\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.375000 0.250000 0.625000 Fe\n0.250000 0.625000 0.375000 Fe\n0.875000 0.125000 0.750000 Fe\n0.625000 0.750000 0.375000 Fe\n0.750000 0.375000 0.625000 Fe\n0.125000 0.875000 0.250000 Fe\n0.125000 0.750000 0.875000 Fe\n0.750000 0.875000 0.125000 Fe\n0.625000 0.375000 0.250000 Fe\n0.875000 0.250000 0.125000 Fe\n0.250000 0.125000 0.875000 Fe\n0.375000 0.625000 0.750000 Fe\n0.405511 0.083302 0.877411 O\n0.416698 0.822209 0.794109 O\n0.677791 0.094489 0.971900 O\n0.594489 0.916698 0.122589 O\n0.583302 0.177791 0.205891 O\n0.322209 0.905511 0.028100 O\n0.528100 0.405511 0.822209 O\n0.094489 0.622589 0.416698 O\n0.877411 0.971900 0.794109 O\n0.471900 0.594489 0.177791 O\n0.905511 0.377411 0.583302 O\n0.122589 0.028100 0.205891 O\n0.822209 0.528100 0.405511 O\n0.971900 0.794109 0.877411 O\n0.705891 0.677791 0.083302 O\n0.177791 0.471900 0.594489 O\n0.028100 0.205891 0.122589 O\n0.294109 0.322209 0.916698 O\n0.794109 0.877411 0.971900 O\n0.622589 0.416698 0.094489 O\n0.083302 0.705891 0.677791 O\n0.205891 0.122589 0.028100 O\n0.377411 0.583302 0.905511 O\n0.916698 0.294109 0.322209 O\n0.677791 0.083302 0.705891 O\n0.416698 0.094489 0.622589 O\n0.405511 0.822209 0.528100 O\n0.322209 0.916698 0.294109 O\n0.583302 0.905511 0.377411 O\n0.594489 0.177791 0.471900 O\n0.877411 0.405511 0.083302 O\n0.094489 0.971900 0.677791 O\n0.528100 0.622589 0.705891 O\n0.122589 0.594489 0.916698 O\n0.905511 0.028100 0.322209 O\n0.471900 0.377411 0.294109 O\n0.705891 0.528100 0.622589 O\n0.971900 0.677791 0.094489 O\n0.822209 0.794109 0.416698 O\n0.294109 0.471900 0.377411 O\n0.028100 0.322209 0.905511 O\n0.177791 0.205891 0.583302 O\n0.083302 0.877411 0.405511 O\n0.622589 0.705891 0.528100 O\n0.794109 0.416698 0.822209 O\n0.916698 0.122589 0.594489 O\n0.377411 0.294109 0.471900 O\n0.205891 0.583302 0.177791 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Tb",
"Fe",
"O"
],
"chemical_system": "Fe-O-Tb",
"density": 6.336868534336372,
"density_atomic": 0.0805100461455026,
"volume": 993.6648136484631,
"volume_molar": 7.479986720062767,
"formula_full": "Tb12 Fe20 O48",
"formula_reduced": "Tb3Fe5O12",
"formula_anonymous": "A3B5C12",
"energy": -665.94171491,
"energy_per_atom": -8.324271436375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -587.84571491,
"band_gap": 1.7775000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 99.9864973,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.302000Z",
"spacegroup": 230
},
{
"id": "mp-1189627",
"created_at": "2022-09-04T14:40:03.797935Z",
"structure_string": "Th4 Fe2 Se10\n1.0\n3.357616 7.834050 0.000000\n-3.357616 7.834050 0.000000\n0.000000 0.953744 7.516072\nTh Fe Se\n4 2 10\ndirect\n0.110428 0.675619 0.081363 Th\n0.324381 0.889572 0.418637 Th\n0.889572 0.324381 0.918637 Th\n0.675619 0.110428 0.581363 Th\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.919380 0.080620 0.250000 Se\n0.080620 0.919380 0.750000 Se\n0.288929 0.531787 0.429903 Se\n0.468213 0.711071 0.070097 Se\n0.711071 0.468213 0.570097 Se\n0.531787 0.288929 0.929903 Se\n0.141161 0.300181 0.188492 Se\n0.699819 0.858839 0.311508 Se\n0.858839 0.699819 0.811508 Se\n0.300181 0.141161 0.688492 Se\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Th",
"Fe",
"Se"
],
"chemical_system": "Fe-Se-Th",
"density": 7.682976548089134,
"density_atomic": 0.04046519992398199,
"volume": 395.4014815213476,
"volume_molar": 14.882271115213088,
"formula_full": "Th4 Fe2 Se10",
"formula_reduced": "Th2FeSe5",
"formula_anonymous": "AB2C5",
"energy": -107.21211075,
"energy_per_atom": -6.700756921875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.49211075,
"band_gap": 0.0591000000000008,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9571694,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.541000Z",
"spacegroup": 15
},
{
"id": "mp-28118",
"created_at": "2022-09-04T14:40:13.477187Z",
"structure_string": "Al2 Sb2 I12\n1.0\n6.996037 8.467905 0.000000\n-6.996037 8.467905 0.000000\n0.000000 3.580126 7.241982\nAl Sb I\n2 2 12\ndirect\n0.196461 0.196461 0.651371 Al\n0.803539 0.803539 0.348629 Al\n0.809592 0.190408 0.000000 Sb\n0.190408 0.809592 0.000000 Sb\n0.214647 0.577064 0.925410 I\n0.422936 0.785353 0.074590 I\n0.785353 0.422936 0.074590 I\n0.577064 0.214647 0.925410 I\n0.024687 0.722368 0.421934 I\n0.277632 0.975313 0.578066 I\n0.975313 0.277632 0.578066 I\n0.722368 0.024687 0.421934 I\n0.858012 0.858012 0.995263 I\n0.141988 0.141988 0.004737 I\n0.640021 0.640021 0.533143 I\n0.359979 0.359979 0.466857 I\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Al",
"Sb",
"I"
],
"chemical_system": "Al-I-Sb",
"density": 3.5227783216224737,
"density_atomic": 0.018646806803128455,
"volume": 858.0557609099919,
"volume_molar": 32.29582857580549,
"formula_full": "Al2 Sb2 I12",
"formula_reduced": "AlSbI6",
"formula_anonymous": "ABC6",
"energy": -46.78533071,
"energy_per_atom": -2.924083169375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.23733071,
"band_gap": 2.2541,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017077,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.771000Z",
"spacegroup": 12
},
{
"id": "mp-1194033",
"created_at": "2022-09-04T14:40:07.855832Z",
"structure_string": "Ca8 Si4 S16\n1.0\n0.000000 0.000000 -6.246998\n0.000000 -8.180574 0.000000\n-13.787501 0.000000 0.000000\nCa Si S\n8 4 16\ndirect\n0.500000 0.000000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.006112 0.750000 0.272566 Ca\n0.493888 0.750000 0.772566 Ca\n0.993888 0.250000 0.727434 Ca\n0.506112 0.250000 0.227434 Ca\n0.590998 0.750000 0.093714 Si\n0.909002 0.750000 0.593714 Si\n0.409002 0.250000 0.906286 Si\n0.090998 0.250000 0.406286 Si\n0.729571 0.958377 0.165438 S\n0.770429 0.541623 0.665438 S\n0.270429 0.458377 0.834562 S\n0.229571 0.041623 0.334562 S\n0.270429 0.041623 0.834562 S\n0.229571 0.458377 0.334562 S\n0.729571 0.541623 0.165438 S\n0.770429 0.958377 0.665438 S\n0.251747 0.750000 0.095258 S\n0.248253 0.750000 0.595258 S\n0.748253 0.250000 0.904742 S\n0.751747 0.250000 0.404742 S\n0.719742 0.750000 0.948634 S\n0.780258 0.750000 0.448634 S\n0.280258 0.250000 0.051366 S\n0.219742 0.250000 0.551366 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Si",
"S"
],
"chemical_system": "Ca-S-Si",
"density": 2.2294733581697503,
"density_atomic": 0.03973903620799682,
"volume": 704.5968566888763,
"volume_molar": 15.154219464407005,
"formula_full": "Ca8 Si4 S16",
"formula_reduced": "Ca2SiS4",
"formula_anonymous": "AB2C4",
"energy": -155.24977218,
"energy_per_atom": -5.544634720714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.20177218,
"band_gap": 3.1115,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010301,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.076000Z",
"spacegroup": 62
}
]
}