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=volume&page=10394",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=10392",
"results": [
{
"id": "mp-1224548",
"created_at": "2022-09-04T14:42:04.790548Z",
"structure_string": "K3 Na7 Mg2 H12 S6 N2 O36\n1.0\n8.717150 -5.530831 0.000000\n8.717150 5.530831 0.000000\n5.207965 0.000000 8.913804\nK Na Mg H S N O\n3 7 2 12 6 2 36\ndirect\n0.999107 0.500672 0.502021 K\n0.500672 0.502021 0.999107 K\n0.502021 0.999107 0.500672 K\n0.271847 0.739647 0.259032 Na\n0.739647 0.259032 0.271847 Na\n0.259032 0.271847 0.739647 Na\n0.723921 0.267597 0.739178 Na\n0.267597 0.739178 0.723921 Na\n0.739178 0.723921 0.267597 Na\n0.127962 0.127962 0.127962 Na\n0.001664 0.001664 0.001664 Mg\n0.876759 0.876759 0.876759 Mg\n0.233796 0.967254 0.376765 H\n0.967254 0.376765 0.233796 H\n0.376765 0.233796 0.967254 H\n0.776057 0.015315 0.633374 H\n0.015315 0.633374 0.776057 H\n0.633374 0.776057 0.015315 H\n0.378070 0.964232 0.240761 H\n0.964232 0.240761 0.378070 H\n0.240761 0.378070 0.964232 H\n0.633503 0.017998 0.772622 H\n0.017998 0.772622 0.633503 H\n0.772622 0.633503 0.017998 H\n0.100866 0.621991 0.095405 S\n0.621991 0.095405 0.100866 S\n0.095405 0.100866 0.621991 S\n0.892416 0.387695 0.897298 S\n0.387695 0.897298 0.892416 S\n0.897298 0.892416 0.387695 S\n0.427649 0.427649 0.427649 N\n0.572059 0.572059 0.572059 N\n0.189674 0.625543 0.173269 O\n0.625543 0.173269 0.189674 O\n0.173269 0.189674 0.625543 O\n0.798964 0.399874 0.814031 O\n0.399874 0.814031 0.798964 O\n0.814031 0.798964 0.399874 O\n0.016877 0.782020 0.021785 O\n0.782020 0.021785 0.016877 O\n0.021785 0.016877 0.782020 O\n0.969368 0.225425 0.964184 O\n0.225425 0.964184 0.969368 O\n0.964184 0.969368 0.225425 O\n0.985794 0.545717 0.203706 O\n0.545717 0.203706 0.985794 O\n0.203706 0.985794 0.545717 O\n0.010853 0.462996 0.792545 O\n0.462996 0.792545 0.010853 O\n0.792545 0.010853 0.462996 O\n0.200706 0.551764 0.973780 O\n0.551764 0.973780 0.200706 O\n0.973780 0.200706 0.551764 O\n0.796356 0.456685 0.021350 O\n0.456685 0.021350 0.796356 O\n0.021350 0.796356 0.456685 O\n0.296125 0.506269 0.481058 O\n0.506269 0.481058 0.296125 O\n0.481058 0.296125 0.506269 O\n0.703638 0.495172 0.516478 O\n0.495172 0.516478 0.703638 O\n0.516478 0.703638 0.495172 O\n0.276901 0.277566 0.951221 O\n0.277566 0.951221 0.276901 O\n0.951221 0.276901 0.277566 O\n0.738812 0.739795 0.019154 O\n0.739795 0.019154 0.738812 O\n0.019154 0.738812 0.739795 O\n",
"nsites": 68,
"nelements": 7,
"elements": [
"K",
"Na",
"Mg",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-K-Mg-N-Na-O-S",
"density": 2.1933387764272143,
"density_atomic": 0.07911356027043556,
"volume": 859.5239522473032,
"volume_molar": 7.612020922095263,
"formula_full": "K3 Na7 Mg2 H12 S6 N2 O36",
"formula_reduced": "K3Na7Mg2H12S6(NO18)2",
"formula_anonymous": "A2B2C3D6E7F12G36",
"energy": -405.15411796,
"energy_per_atom": -5.9581487935294115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.42211796,
"band_gap": 3.4588,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0026075,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.958000Z",
"spacegroup": 146
},
{
"id": "mp-772886",
"created_at": "2022-09-04T14:39:49.450273Z",
"structure_string": "Ba2 La4 Cl16\n1.0\n5.097137 9.056824 0.000000\n-5.097137 9.056824 0.000000\n0.000000 5.317427 9.309689\nBa La Cl\n2 4 16\ndirect\n0.980337 0.019663 0.750000 Ba\n0.019663 0.980337 0.250000 Ba\n0.002469 0.475547 0.228632 La\n0.475547 0.002469 0.728632 La\n0.524453 0.997531 0.271368 La\n0.997531 0.524453 0.771368 La\n0.946115 0.354577 0.679143 Cl\n0.968692 0.202916 0.419004 Cl\n0.667202 0.685978 0.816621 Cl\n0.962937 0.338847 0.061609 Cl\n0.645423 0.053885 0.820857 Cl\n0.685978 0.667202 0.316621 Cl\n0.202916 0.968692 0.919004 Cl\n0.338847 0.962937 0.561609 Cl\n0.661153 0.037063 0.438391 Cl\n0.797084 0.031308 0.080996 Cl\n0.314022 0.332798 0.683379 Cl\n0.354577 0.946115 0.179143 Cl\n0.037063 0.661153 0.938391 Cl\n0.332798 0.314022 0.183379 Cl\n0.031308 0.797084 0.580996 Cl\n0.053885 0.645423 0.320857 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"La",
"Cl"
],
"chemical_system": "Ba-Cl-La",
"density": 2.699858052510653,
"density_atomic": 0.025595008441420115,
"volume": 859.5425959851472,
"volume_molar": 23.5285750101744,
"formula_full": "Ba2 La4 Cl16",
"formula_reduced": "BaLa2Cl8",
"formula_anonymous": "AB2C8",
"energy": -115.5716588,
"energy_per_atom": -5.253257218181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.7476588,
"band_gap": 3.8858,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.15e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.844000Z",
"spacegroup": 15
},
{
"id": "mp-1198788",
"created_at": "2022-09-04T14:46:55.666513Z",
"structure_string": "Ba12 Li4 Si8 Cl2 O30\n1.0\n2.887683 -5.001614 0.000000\n2.887683 5.001614 0.000000\n0.000000 0.000000 29.756666\nBa Li Si Cl O\n12 4 8 2 30\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.852655 Ba\n0.000000 0.000000 0.647345 Ba\n0.000000 0.000000 0.352655 Ba\n0.000000 0.000000 0.147345 Ba\n0.666667 0.333333 0.915492 Ba\n0.666667 0.333333 0.584508 Ba\n0.333333 0.666667 0.415492 Ba\n0.333333 0.666667 0.084508 Ba\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.333333 0.666667 0.854132 Li\n0.333333 0.666667 0.645868 Li\n0.666667 0.333333 0.354132 Li\n0.666667 0.333333 0.145868 Li\n0.333333 0.666667 0.943968 Si\n0.333333 0.666667 0.556032 Si\n0.666667 0.333333 0.443968 Si\n0.666667 0.333333 0.056032 Si\n0.666667 0.333333 0.806362 Si\n0.666667 0.333333 0.693638 Si\n0.333333 0.666667 0.306362 Si\n0.333333 0.666667 0.193638 Si\n0.000000 0.000000 0.750000 Cl\n0.000000 0.000000 0.250000 Cl\n0.512594 0.025187 0.825815 O\n0.974813 0.487406 0.825815 O\n0.512594 0.487406 0.825815 O\n0.512594 0.025187 0.674185 O\n0.974813 0.487406 0.674185 O\n0.512594 0.487406 0.674185 O\n0.025187 0.512594 0.325815 O\n0.487406 0.974813 0.325815 O\n0.487406 0.512594 0.325815 O\n0.025187 0.512594 0.174185 O\n0.487406 0.974813 0.174185 O\n0.487406 0.512594 0.174185 O\n0.641799 0.820900 0.923903 O\n0.179100 0.820900 0.923903 O\n0.179100 0.358201 0.923903 O\n0.641799 0.820900 0.576097 O\n0.179100 0.820900 0.576097 O\n0.179100 0.358201 0.576097 O\n0.820900 0.641799 0.423903 O\n0.820900 0.179100 0.423903 O\n0.358201 0.179100 0.423903 O\n0.820900 0.641799 0.076097 O\n0.820900 0.179100 0.076097 O\n0.358201 0.179100 0.076097 O\n0.666667 0.333333 0.750000 O\n0.333333 0.666667 0.250000 O\n0.333333 0.666667 0.998906 O\n0.333333 0.666667 0.501094 O\n0.666667 0.333333 0.498906 O\n0.666667 0.333333 0.001094 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Ba",
"Li",
"Si",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Li-O-Si",
"density": 4.735485615702317,
"density_atomic": 0.06514994792294193,
"volume": 859.5555604470428,
"volume_molar": 9.243508171522823,
"formula_full": "Ba12 Li4 Si8 Cl2 O30",
"formula_reduced": "Ba6Li2Si4ClO15",
"formula_anonymous": "AB2C4D6E15",
"energy": -402.21217548,
"energy_per_atom": -7.182360276428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.60217548,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.6949672,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.849000Z",
"spacegroup": 194
},
{
"id": "mp-720376",
"created_at": "2022-09-04T14:41:13.101651Z",
"structure_string": "H32 Se8 O40\n1.0\n8.794718 0.000000 0.000000\n0.000000 9.248454 0.000000\n0.000000 0.000000 10.567934\nH Se O\n32 8 40\ndirect\n0.777834 0.273992 0.456220 H\n0.277834 0.726008 0.043780 H\n0.222166 0.226008 0.956220 H\n0.722166 0.773992 0.543780 H\n0.222166 0.726008 0.543780 H\n0.722166 0.273992 0.956220 H\n0.777834 0.773992 0.043780 H\n0.277834 0.226008 0.456220 H\n0.825667 0.099042 0.467069 H\n0.325667 0.900958 0.032931 H\n0.174333 0.400958 0.967069 H\n0.674333 0.599042 0.532931 H\n0.174333 0.900958 0.532931 H\n0.674333 0.099042 0.967069 H\n0.825667 0.599042 0.032931 H\n0.325667 0.400958 0.467069 H\n0.794533 0.170857 0.074446 H\n0.294533 0.829143 0.425554 H\n0.205467 0.329143 0.574446 H\n0.705467 0.670857 0.925554 H\n0.205467 0.829143 0.925554 H\n0.705467 0.170857 0.574446 H\n0.794533 0.670857 0.425554 H\n0.294533 0.329143 0.074446 H\n0.541763 0.232494 0.259229 H\n0.041763 0.767506 0.240771 H\n0.458237 0.267506 0.759229 H\n0.958237 0.732494 0.740771 H\n0.458237 0.767506 0.740771 H\n0.958237 0.232494 0.759229 H\n0.541763 0.732494 0.240771 H\n0.041763 0.267506 0.259229 H\n0.890105 0.465116 0.267072 Se\n0.390105 0.534884 0.232928 Se\n0.109895 0.034884 0.767072 Se\n0.609895 0.965116 0.732928 Se\n0.109895 0.534884 0.732928 Se\n0.609895 0.465116 0.767072 Se\n0.890105 0.965116 0.232928 Se\n0.390105 0.034884 0.267072 Se\n0.749378 0.388386 0.345809 O\n0.249378 0.611614 0.154191 O\n0.250622 0.111614 0.845809 O\n0.750622 0.888386 0.654191 O\n0.250622 0.611614 0.654191 O\n0.750622 0.388386 0.845809 O\n0.749378 0.888386 0.154191 O\n0.249378 0.111614 0.345809 O\n0.869719 0.463159 0.111594 O\n0.369719 0.536841 0.388406 O\n0.130281 0.036841 0.611594 O\n0.630281 0.963159 0.888406 O\n0.130281 0.536841 0.888406 O\n0.630281 0.463159 0.611594 O\n0.869719 0.963159 0.388406 O\n0.369719 0.036841 0.111594 O\n0.929237 0.628418 0.326317 O\n0.429237 0.371582 0.173683 O\n0.070763 0.871582 0.826317 O\n0.570763 0.128418 0.673683 O\n0.070763 0.371582 0.673683 O\n0.570763 0.628418 0.826317 O\n0.929237 0.128418 0.173683 O\n0.429237 0.871582 0.326317 O\n0.056383 0.364452 0.300048 O\n0.556383 0.635548 0.199952 O\n0.943617 0.135548 0.800048 O\n0.443617 0.864452 0.699952 O\n0.943617 0.635548 0.699952 O\n0.443617 0.364452 0.800048 O\n0.056383 0.864452 0.199952 O\n0.556383 0.135548 0.300048 O\n0.702576 0.190549 0.017797 O\n0.202576 0.809451 0.482203 O\n0.297424 0.309451 0.517797 O\n0.797424 0.690549 0.982203 O\n0.297424 0.809451 0.982203 O\n0.797424 0.190549 0.517797 O\n0.702576 0.690549 0.482203 O\n0.202576 0.309451 0.017797 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"H",
"Se",
"O"
],
"chemical_system": "H-O-Se",
"density": 2.518927040478196,
"density_atomic": 0.09306981172917758,
"volume": 859.569805865631,
"volume_molar": 6.470562954960879,
"formula_full": "H32 Se8 O40",
"formula_reduced": "H4SeO5",
"formula_anonymous": "AB4C5",
"energy": -427.7983623,
"energy_per_atom": -5.34747952875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -400.3183623,
"band_gap": 3.5177,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025472,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.194000Z",
"spacegroup": 61
},
{
"id": "mp-531110",
"created_at": "2022-09-04T14:42:57.239982Z",
"structure_string": "Ca18 Pr2 F40\n1.0\n7.839772 0.000000 0.000000\n-1.964588 8.613741 0.000000\n-0.024715 -2.768028 12.729182\nCa Pr F\n18 2 40\ndirect\n0.521787 0.596194 0.649654 Ca\n0.026086 0.595495 0.648952 Ca\n0.327473 0.799167 0.453228 Ca\n0.672527 0.200833 0.546772 Ca\n0.624246 0.000063 0.250121 Ca\n0.821805 0.798468 0.451394 Ca\n0.973914 0.404505 0.351048 Ca\n0.922842 0.202791 0.049022 Ca\n0.178195 0.201532 0.548606 Ca\n0.276386 0.595574 0.149947 Ca\n0.228757 0.403782 0.851345 Ca\n0.478213 0.403806 0.350346 Ca\n0.427279 0.199678 0.046381 Ca\n0.572721 0.800322 0.953619 Ca\n0.771243 0.596218 0.148655 Ca\n0.723614 0.404426 0.850053 Ca\n0.077158 0.797209 0.950978 Ca\n0.375754 0.999937 0.749879 Ca\n0.126855 0.999836 0.249720 Pr\n0.873145 0.000164 0.750280 Pr\n0.810263 0.740001 0.624166 F\n0.109859 0.942838 0.428494 F\n0.387054 0.050661 0.575366 F\n0.312091 0.748655 0.625390 F\n0.462409 0.350908 0.524551 F\n0.687909 0.251345 0.374610 F\n0.612946 0.949339 0.424634 F\n0.890141 0.057162 0.571506 F\n0.910384 0.157434 0.223954 F\n0.963259 0.351238 0.524687 F\n0.036741 0.648762 0.475313 F\n0.986578 0.449248 0.175000 F\n0.213645 0.351945 0.024829 F\n0.189737 0.259999 0.375834 F\n0.262961 0.549911 0.325289 F\n0.339890 0.840855 0.276899 F\n0.287950 0.649599 0.975529 F\n0.419675 0.159735 0.223174 F\n0.537591 0.649092 0.475449 F\n0.562235 0.749339 0.125629 F\n0.638048 0.050872 0.075509 F\n0.511806 0.549411 0.825691 F\n0.488194 0.450589 0.174309 F\n0.762065 0.550299 0.325576 F\n0.712050 0.350401 0.024471 F\n0.831753 0.842055 0.276217 F\n0.786355 0.648055 0.975171 F\n0.861503 0.942617 0.928716 F\n0.059430 0.739132 0.123994 F\n0.013422 0.550752 0.825000 F\n0.138497 0.057383 0.071284 F\n0.089616 0.842566 0.776046 F\n0.168247 0.157945 0.723783 F\n0.361952 0.949128 0.924491 F\n0.437765 0.250661 0.874371 F\n0.580325 0.840265 0.776826 F\n0.660110 0.159145 0.723101 F\n0.737039 0.450089 0.674711 F\n0.940570 0.260868 0.876006 F\n0.237935 0.449701 0.674424 F\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ca",
"Pr",
"F"
],
"chemical_system": "Ca-F-Pr",
"density": 3.4059946250918904,
"density_atomic": 0.06980001447902442,
"volume": 859.5986755565871,
"volume_molar": 8.627707035518899,
"formula_full": "Ca18 Pr2 F40",
"formula_reduced": "Ca9PrF20",
"formula_anonymous": "AB9C20",
"energy": -370.78144063,
"energy_per_atom": -6.179690677166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.30144063,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9878174,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.599000Z",
"spacegroup": 2
},
{
"id": "mp-761176",
"created_at": "2022-09-04T14:46:56.380562Z",
"structure_string": "Mn4 Fe4 Co4 P12 O48\n1.0\n5.952467 0.000000 0.000000\n0.000000 9.885128 0.000000\n0.000000 0.017662 14.608884\nMn Fe Co P O\n4 4 4 12 48\ndirect\n0.000000 0.216125 0.812935 Mn\n0.000000 0.216793 0.481729 Mn\n0.500000 0.284321 0.647885 Mn\n0.000000 0.715232 0.021096 Mn\n0.000000 0.225461 0.154731 Fe\n0.500000 0.275477 0.987271 Fe\n0.500000 0.275540 0.321735 Fe\n0.000000 0.728935 0.344476 Fe\n0.000000 0.721148 0.683623 Co\n0.500000 0.778141 0.517401 Co\n0.500000 0.782568 0.849675 Co\n0.500000 0.772000 0.176715 Co\n0.500000 0.098258 0.804236 P\n0.500000 0.097328 0.473439 P\n0.500000 0.096787 0.139469 P\n0.000000 0.401461 0.972519 P\n0.000000 0.400685 0.307328 P\n0.000000 0.400730 0.639125 P\n0.500000 0.602392 0.362330 P\n0.500000 0.597114 0.027056 P\n0.500000 0.598516 0.693895 P\n0.000000 0.902440 0.858157 P\n0.000000 0.901803 0.528260 P\n0.000000 0.899870 0.194073 P\n0.000000 0.053506 0.882669 O\n0.000000 0.053705 0.551244 O\n0.000000 0.051482 0.213236 O\n0.500000 0.121683 0.576626 O\n0.500000 0.118901 0.908007 O\n0.500000 0.120267 0.242596 O\n0.298614 0.172713 0.756622 O\n0.701386 0.172713 0.756622 O\n0.300128 0.172145 0.423826 O\n0.699872 0.172145 0.423826 O\n0.298595 0.169854 0.090514 O\n0.701405 0.169854 0.090514 O\n0.796045 0.329907 0.925984 O\n0.203955 0.329907 0.925984 O\n0.798841 0.326455 0.258850 O\n0.201159 0.326455 0.258850 O\n0.798493 0.327873 0.591014 O\n0.201507 0.327873 0.591014 O\n0.000000 0.379146 0.743157 O\n0.000000 0.381550 0.076918 O\n0.000000 0.378022 0.411352 O\n0.500000 0.447418 0.051893 O\n0.500000 0.450141 0.380818 O\n0.500000 0.446946 0.717909 O\n0.000000 0.554636 0.950983 O\n0.000000 0.551229 0.286543 O\n0.000000 0.552705 0.616842 O\n0.500000 0.618843 0.924071 O\n0.500000 0.614717 0.589528 O\n0.500000 0.625232 0.257549 O\n0.299271 0.671522 0.076919 O\n0.700729 0.671522 0.076919 O\n0.296789 0.673847 0.409741 O\n0.703211 0.673847 0.409741 O\n0.296817 0.671849 0.741742 O\n0.703183 0.671849 0.741742 O\n0.796103 0.828575 0.576007 O\n0.203897 0.828575 0.576007 O\n0.795731 0.829170 0.905194 O\n0.204269 0.829170 0.905194 O\n0.799454 0.828312 0.243884 O\n0.200546 0.828312 0.243884 O\n0.000000 0.885592 0.753581 O\n0.000000 0.883691 0.424922 O\n0.000000 0.877780 0.089999 O\n0.500000 0.947362 0.778832 O\n0.500000 0.947459 0.450003 O\n0.500000 0.943709 0.119371 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Mn-O-P",
"density": 3.5129434308227205,
"density_atomic": 0.083759902310953,
"volume": 859.5998564170342,
"volume_molar": 7.189765739748846,
"formula_full": "Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -564.27395362,
"energy_per_atom": -7.837138244722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -509.04995362,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 52.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.276000Z",
"spacegroup": 6
},
{
"id": "mp-731221",
"created_at": "2022-09-04T14:45:18.695464Z",
"structure_string": "Na12 Be6 Ge12 O36\n1.0\n0.000000 10.928625 10.950661\n3.591436 0.000000 10.950661\n3.591436 10.928625 0.000000\nNa Be Ge O\n12 6 12 36\ndirect\n0.559580 0.754914 0.272679 Na\n0.608058 0.048245 0.943480 Na\n0.496305 0.686618 0.830417 Na\n0.894816 0.108883 0.887705 Na\n0.938161 0.407512 0.612341 Na\n0.506611 0.996333 0.504783 Na\n0.841602 0.313428 0.214714 Na\n0.262212 0.736358 0.251195 Na\n0.837903 0.979309 0.488684 Na\n0.136330 0.360041 0.141000 Na\n0.262451 0.423833 0.562983 Na\n0.202589 0.642486 0.854331 Na\n0.114236 0.881339 0.115428 Be\n0.649303 0.514412 0.995936 Be\n0.421489 0.241309 0.728097 Be\n0.734204 0.605584 0.408734 Be\n0.365099 0.134341 0.360698 Be\n0.009558 0.828261 0.639751 Be\n0.787729 0.911926 0.056523 Ge\n0.402121 0.593348 0.407538 Ge\n0.699599 0.171366 0.329069 Ge\n0.321632 0.812270 0.707614 Ge\n0.330798 0.471147 0.009868 Ge\n0.087733 0.542423 0.437655 Ge\n0.744988 0.255135 0.755223 Ge\n0.017064 0.188158 0.324351 Ge\n0.654885 0.848470 0.651189 Ge\n0.053344 0.243255 0.788713 Ge\n0.440449 0.929065 0.082590 Ge\n0.002024 0.502180 0.993897 Ge\n0.490221 0.964312 0.167235 O\n0.485340 0.645166 0.245792 O\n0.161336 0.385318 0.489529 O\n0.283221 0.429337 0.931553 O\n0.828522 0.959648 0.886770 O\n0.497371 0.980079 0.912995 O\n0.975796 0.987728 0.603664 O\n0.164043 0.136931 0.303535 O\n0.644235 0.336724 0.259218 O\n0.284175 0.754581 0.869527 O\n0.626798 0.009855 0.599080 O\n0.299742 0.093394 0.526013 O\n0.826814 0.640424 0.257046 O\n0.244370 0.622418 0.478705 O\n0.791448 0.339358 0.606633 O\n0.922288 0.451471 0.975974 O\n0.151242 0.962268 0.175469 O\n0.974924 0.650677 0.922378 O\n0.930753 0.361771 0.282938 O\n0.569175 0.659358 0.470502 O\n0.115253 0.082771 0.860052 O\n0.464477 0.299929 0.576192 O\n0.177753 0.710833 0.151444 O\n0.268750 0.754441 0.636892 O\n0.597156 0.766054 0.632389 O\n0.587849 0.675925 0.949874 O\n0.307436 0.390251 0.161974 O\n0.948907 0.779565 0.589562 O\n0.257555 0.272215 0.825662 O\n0.894761 0.314954 0.819688 O\n0.918921 0.605913 0.491432 O\n0.532790 0.072732 0.293795 O\n0.871831 0.081935 0.281936 O\n0.597812 0.275923 0.799002 O\n0.611463 0.423933 0.970629 O\n0.850704 0.948835 0.117501 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Na",
"Be",
"Ge",
"O"
],
"chemical_system": "Be-Ge-Na-O",
"density": 3.4338497170319644,
"density_atomic": 0.07677855769288583,
"volume": 859.6150016779418,
"volume_molar": 7.843518999260911,
"formula_full": "Na12 Be6 Ge12 O36",
"formula_reduced": "Na2Be(GeO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -424.36762379,
"energy_per_atom": -6.429812481666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -399.63562379,
"band_gap": 3.1917,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.576000Z",
"spacegroup": 1
},
{
"id": "mp-1208334",
"created_at": "2022-09-04T14:47:09.652065Z",
"structure_string": "Ti8 Te8 O20 F20\n1.0\n6.674224 0.000000 0.000000\n0.000000 7.674757 0.000000\n0.000000 0.000000 16.782012\nTi Te O F\n8 8 20 20\ndirect\n0.247590 0.112343 0.131361 Ti\n0.752410 0.887657 0.868639 Ti\n0.747590 0.387657 0.868639 Ti\n0.752410 0.887657 0.631361 Ti\n0.252410 0.612343 0.131361 Ti\n0.247590 0.112343 0.368639 Ti\n0.252410 0.612343 0.368639 Ti\n0.747590 0.387657 0.631361 Ti\n0.221512 0.139335 0.636180 Te\n0.778488 0.860665 0.363820 Te\n0.721512 0.360665 0.363820 Te\n0.778488 0.860665 0.136180 Te\n0.278488 0.639335 0.636180 Te\n0.221512 0.139335 0.863820 Te\n0.278488 0.639335 0.863820 Te\n0.721512 0.360665 0.136180 Te\n0.534229 0.172603 0.132182 O\n0.465771 0.827397 0.867818 O\n0.034229 0.327397 0.867818 O\n0.465771 0.827397 0.632182 O\n0.965771 0.672603 0.132182 O\n0.534229 0.172603 0.367818 O\n0.965771 0.672603 0.367818 O\n0.034229 0.327397 0.632182 O\n0.538379 0.551322 0.139502 O\n0.461621 0.448678 0.860498 O\n0.038379 0.948678 0.860498 O\n0.461621 0.448678 0.639502 O\n0.961621 0.051322 0.139502 O\n0.538379 0.551322 0.360498 O\n0.961621 0.051322 0.360498 O\n0.038379 0.948678 0.639502 O\n0.776633 0.352147 0.250000 O\n0.223367 0.647853 0.750000 O\n0.276633 0.147853 0.750000 O\n0.723367 0.852147 0.250000 O\n0.231689 0.110725 0.020017 F\n0.768311 0.889275 0.979983 F\n0.731689 0.389275 0.979983 F\n0.768311 0.889275 0.520017 F\n0.268311 0.610725 0.020017 F\n0.231689 0.110725 0.479983 F\n0.268311 0.610725 0.479983 F\n0.731689 0.389275 0.520017 F\n0.177469 0.362908 0.134926 F\n0.822531 0.637092 0.865074 F\n0.677469 0.137092 0.865074 F\n0.822531 0.637092 0.634926 F\n0.322531 0.862908 0.134926 F\n0.177469 0.362908 0.365074 F\n0.322531 0.862908 0.365074 F\n0.677469 0.137092 0.634926 F\n0.255630 0.114757 0.250000 F\n0.744370 0.885243 0.750000 F\n0.755630 0.385243 0.750000 F\n0.244370 0.614757 0.250000 F\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ti",
"Te",
"O",
"F"
],
"chemical_system": "F-O-Te-Ti",
"density": 4.063701757817346,
"density_atomic": 0.06514462489500474,
"volume": 859.6257955319666,
"volume_molar": 9.244263467179431,
"formula_full": "Ti8 Te8 O20 F20",
"formula_reduced": "Ti2Te2(OF)5",
"formula_anonymous": "A2B2C5D5",
"energy": -378.61628015,
"energy_per_atom": -6.761005002678572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.63628015,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000736,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.652000Z",
"spacegroup": 62
},
{
"id": "mp-866812",
"created_at": "2022-09-04T14:42:21.190199Z",
"structure_string": "U2 Ta4 S12 Cl12 O2\n1.0\n6.986233 0.000000 0.000000\n0.204961 9.677052 0.000000\n1.534738 1.279748 12.715535\nU Ta S Cl O\n2 4 12 12 2\ndirect\n0.234591 0.406591 0.097478 U\n0.765409 0.593409 0.902522 U\n0.222698 0.053685 0.225110 Ta\n0.777302 0.946315 0.774890 Ta\n0.350797 0.302721 0.362803 Ta\n0.649203 0.697279 0.637197 Ta\n0.075874 0.131511 0.400704 S\n0.924126 0.868489 0.599296 S\n0.175036 0.124289 0.041432 S\n0.824964 0.875711 0.958568 S\n0.957001 0.191470 0.150291 S\n0.042999 0.808530 0.849709 S\n0.387629 0.536996 0.268241 S\n0.612371 0.463004 0.731759 S\n0.104619 0.471902 0.309290 S\n0.895381 0.528098 0.690710 S\n0.344022 0.036465 0.408306 S\n0.655978 0.963535 0.591694 S\n0.405200 0.655217 0.003578 Cl\n0.594800 0.344783 0.996422 Cl\n0.494924 0.064656 0.834409 Cl\n0.505076 0.935344 0.165591 Cl\n0.302436 0.344636 0.538217 Cl\n0.697564 0.655364 0.461783 Cl\n0.692661 0.296306 0.356540 Cl\n0.307339 0.703694 0.643460 Cl\n0.106462 0.427238 0.899835 Cl\n0.893538 0.572762 0.100165 Cl\n0.029937 0.858360 0.262066 Cl\n0.970063 0.141640 0.737934 Cl\n0.350615 0.240662 0.218105 O\n0.649385 0.759338 0.781895 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
"U",
"Ta",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-O-S-Ta-U",
"density": 3.9445521137104644,
"density_atomic": 0.0372245280360356,
"volume": 859.6482397042633,
"volume_molar": 16.177883448704048,
"formula_full": "U2 Ta4 S12 Cl12 O2",
"formula_reduced": "UTa2S6Cl6O",
"formula_anonymous": "ABC2D6E6",
"energy": -206.44903371,
"energy_per_atom": -6.4515323034375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.67103371,
"band_gap": 0.1829999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0001307,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.780000Z",
"spacegroup": 2
},
{
"id": "mp-1093584",
"created_at": "2022-09-04T14:41:33.986460Z",
"structure_string": "Cr1 Re1 W2\n1.0\n-5.205591 5.403384 7.640803\n5.205591 -5.403384 7.640803\n5.205591 5.403384 -7.640803\nCr Re W\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Re\n0.000000 0.276974 0.276974 W\n0.000000 0.723026 0.723026 W\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cr",
"Re",
"W"
],
"chemical_system": "Cr-Re-W",
"density": 1.1703157965811615,
"density_atomic": 0.00465291503466517,
"volume": 859.6761321019578,
"volume_molar": 129.42726688825863,
"formula_full": "Cr1 Re1 W2",
"formula_reduced": "CrReW2",
"formula_anonymous": "ABC2",
"energy": -27.98664932,
"energy_per_atom": -6.99666233,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.98664932,
"band_gap": 0.0125999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.1309709,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.518000Z",
"spacegroup": 71
},
{
"id": "mp-766108",
"created_at": "2022-09-04T14:47:36.409739Z",
"structure_string": "Ba6 Li2 Ti10 Sb6 O42\n1.0\n4.580039 -7.954364 0.000000\n4.580039 7.954364 0.000000\n0.000000 0.000000 11.799441\nBa Li Ti Sb O\n6 2 10 6 42\ndirect\n0.404724 0.998472 0.749900 Ba\n0.595276 0.001528 0.249900 Ba\n0.998472 0.404724 0.749900 Ba\n0.001528 0.595276 0.249900 Ba\n0.401604 0.401604 0.251817 Ba\n0.598396 0.598396 0.751817 Ba\n0.996947 0.996947 0.754788 Li\n0.003053 0.003053 0.254788 Li\n0.248738 0.991933 0.404128 Ti\n0.253755 0.003500 0.087391 Ti\n0.746245 0.996500 0.587391 Ti\n0.751262 0.008067 0.904128 Ti\n0.991933 0.248738 0.404128 Ti\n0.003500 0.253755 0.087391 Ti\n0.253163 0.253163 0.912881 Ti\n0.008067 0.751262 0.904128 Ti\n0.996500 0.746245 0.587391 Ti\n0.746837 0.746837 0.412881 Ti\n0.667904 0.334595 0.000206 Sb\n0.665405 0.332096 0.500206 Sb\n0.242847 0.242847 0.586388 Sb\n0.334595 0.667904 0.000206 Sb\n0.332096 0.665405 0.500206 Sb\n0.757153 0.757153 0.086388 Sb\n0.204886 0.004614 0.574187 O\n0.203249 0.997190 0.927355 O\n0.205755 0.999949 0.249331 O\n0.484848 0.167919 0.102392 O\n0.480513 0.166567 0.400765 O\n0.794245 0.000051 0.749331 O\n0.483660 0.317224 0.900211 O\n0.488318 0.318162 0.608900 O\n0.796751 0.002810 0.427355 O\n0.795114 0.995386 0.074187 O\n0.683880 0.171015 0.894594 O\n0.688162 0.168399 0.600285 O\n0.828985 0.316120 0.394594 O\n0.831601 0.311838 0.100285 O\n0.004614 0.204886 0.574187 O\n0.997190 0.203249 0.927355 O\n0.682776 0.516340 0.400211 O\n0.681838 0.511682 0.108900 O\n0.999949 0.205755 0.249331 O\n0.832081 0.515152 0.602392 O\n0.833433 0.519487 0.900765 O\n0.201185 0.201185 0.420058 O\n0.204130 0.204130 0.072645 O\n0.202425 0.202425 0.752141 O\n0.167919 0.484848 0.102392 O\n0.166567 0.480513 0.400765 O\n0.000051 0.794245 0.749331 O\n0.317224 0.483660 0.900211 O\n0.318162 0.488318 0.608900 O\n0.002810 0.796751 0.427355 O\n0.995386 0.795114 0.074187 O\n0.171015 0.683880 0.894594 O\n0.168399 0.688162 0.600285 O\n0.316120 0.828985 0.394594 O\n0.311838 0.831601 0.100285 O\n0.516340 0.682776 0.400211 O\n0.511682 0.681838 0.108900 O\n0.515152 0.832080 0.602392 O\n0.519487 0.833433 0.900765 O\n0.797575 0.797575 0.252141 O\n0.795870 0.795870 0.572645 O\n0.798815 0.798815 0.920058 O\n",
"nsites": 66,
"nelements": 5,
"elements": [
"Ba",
"Li",
"Ti",
"Sb",
"O"
],
"chemical_system": "Ba-Li-O-Sb-Ti",
"density": 5.251701506311816,
"density_atomic": 0.076767583463572,
"volume": 859.7378870381993,
"volume_molar": 7.844640261286386,
"formula_full": "Ba6 Li2 Ti10 Sb6 O42",
"formula_reduced": "Ba3LiTi5(SbO7)3",
"formula_anonymous": "AB3C3D5E21",
"energy": -523.74835217,
"energy_per_atom": -7.935581093484848,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.89435217,
"band_gap": 2.3975,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.43e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.462000Z",
"spacegroup": 36
},
{
"id": "mp-694913",
"created_at": "2022-09-04T14:39:38.419494Z",
"structure_string": "Ca4 Ta8 Ga8 Cu12 O48\n1.0\n7.542003 0.000000 0.000000\n0.020903 7.555358 0.000000\n0.019902 0.038645 15.088224\nCa Ta Ga Cu O\n4 8 8 12 48\ndirect\n0.752603 0.732466 0.875626 Ca\n0.748731 0.748235 0.374953 Ca\n0.251269 0.251765 0.625047 Ca\n0.247397 0.267534 0.124374 Ca\n0.000000 0.000000 0.000000 Ta\n0.996300 0.000882 0.746403 Ta\n0.500000 0.000000 0.000000 Ta\n0.003700 0.999118 0.253597 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.500000 Ta\n0.500996 0.499789 0.250462 Ta\n0.499004 0.500211 0.749538 Ta\n0.500324 0.999287 0.750931 Ga\n0.000000 0.000000 0.500000 Ga\n0.499676 0.000713 0.249069 Ga\n0.000000 0.500000 0.000000 Ga\n0.002397 0.500241 0.753352 Ga\n0.997603 0.499759 0.246648 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.749596 0.749555 0.625008 Cu\n0.249104 0.742759 0.875288 Cu\n0.249999 0.749963 0.625015 Cu\n0.749959 0.745389 0.125384 Cu\n0.250698 0.748264 0.375050 Cu\n0.250131 0.742133 0.125176 Cu\n0.749869 0.257867 0.874824 Cu\n0.749302 0.251736 0.624950 Cu\n0.250041 0.254611 0.874616 Cu\n0.750001 0.250037 0.374985 Cu\n0.750896 0.257241 0.124712 Cu\n0.250404 0.250445 0.374992 Cu\n0.248886 0.946305 0.713700 O\n0.250202 0.946845 0.536920 O\n0.248759 0.945950 0.212298 O\n0.249311 0.946498 0.037348 O\n0.445152 0.925484 0.876496 O\n0.053323 0.926366 0.875428 O\n0.446393 0.926300 0.375195 O\n0.054117 0.925295 0.375893 O\n0.926464 0.750025 0.526642 O\n0.573548 0.749678 0.723161 O\n0.925769 0.755233 0.027095 O\n0.573537 0.749535 0.223651 O\n0.926831 0.751504 0.723148 O\n0.925992 0.753657 0.223371 O\n0.573453 0.750454 0.526624 O\n0.574468 0.752700 0.027033 O\n0.448150 0.572322 0.873552 O\n0.053310 0.574558 0.874981 O\n0.446690 0.573594 0.375395 O\n0.052887 0.573170 0.374789 O\n0.249483 0.553105 0.536672 O\n0.250356 0.552723 0.712270 O\n0.251694 0.553726 0.037244 O\n0.250595 0.552466 0.214785 O\n0.749405 0.447534 0.785215 O\n0.748306 0.446274 0.962756 O\n0.749644 0.447277 0.287730 O\n0.750517 0.446895 0.463328 O\n0.947113 0.426830 0.625211 O\n0.553310 0.426406 0.624605 O\n0.946690 0.425442 0.125019 O\n0.551850 0.427678 0.126448 O\n0.425532 0.247300 0.972967 O\n0.426547 0.249546 0.473376 O\n0.074008 0.246343 0.776629 O\n0.073169 0.248496 0.276852 O\n0.426463 0.250465 0.776349 O\n0.074231 0.244767 0.972905 O\n0.426452 0.250322 0.276839 O\n0.073536 0.249975 0.473358 O\n0.945883 0.074705 0.624107 O\n0.553607 0.073700 0.624805 O\n0.946677 0.073634 0.124572 O\n0.554848 0.074516 0.123504 O\n0.750689 0.053502 0.962652 O\n0.751241 0.054050 0.787702 O\n0.749798 0.053155 0.463080 O\n0.751114 0.053695 0.286300 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Ca",
"Ta",
"Ga",
"Cu",
"O"
],
"chemical_system": "Ca-Cu-Ga-O-Ta",
"density": 7.138795676624856,
"density_atomic": 0.09304865836858761,
"volume": 859.7652174962178,
"volume_molar": 6.472033950392799,
"formula_full": "Ca4 Ta8 Ga8 Cu12 O48",
"formula_reduced": "CaTa2Ga2(CuO4)3",
"formula_anonymous": "AB2C2D3E12",
"energy": -610.67673401,
"energy_per_atom": -7.633459175125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -577.70073401,
"band_gap": 0.4802999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0632354,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.680000Z",
"spacegroup": 2
}
]
}