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=-energy_above_hull&page=45",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=43",
"results": [
{
"id": "mp-757336",
"created_at": "2022-09-04T14:43:53.632727Z",
"structure_string": "Hf16 N16 O8\n1.0\n8.700431 0.000000 0.000000\n-2.874960 8.245788 0.000000\n-2.912717 -4.118319 7.134507\nHf N O\n16 16 8\ndirect\n0.461404 0.215850 0.257770 Hf\n0.006541 0.009526 0.996386 Hf\n0.746890 0.464133 0.712775 Hf\n0.507960 0.516808 0.007520 Hf\n0.988691 0.497695 0.497433 Hf\n0.241882 0.024834 0.783594 Hf\n0.214340 0.250519 0.461427 Hf\n0.716551 0.255107 0.969462 Hf\n0.038663 0.285982 0.749314 Hf\n0.960964 0.706237 0.249155 Hf\n0.277909 0.739949 0.021174 Hf\n0.784115 0.750452 0.528038 Hf\n0.753359 0.968511 0.215573 Hf\n0.496830 0.995376 0.507273 Hf\n0.251846 0.530336 0.280738 Hf\n0.539254 0.798014 0.756901 Hf\n0.463202 0.232583 0.510935 N\n0.957644 0.224634 0.465715 N\n0.736258 0.508054 0.962343 N\n0.027896 0.542013 0.771628 N\n0.231358 0.957439 0.990992 N\n0.986185 0.036206 0.762277 N\n0.722906 0.464762 0.449102 N\n0.482873 0.724466 0.948844 N\n0.970838 0.456385 0.228181 N\n0.775138 0.044003 0.011849 N\n0.262721 0.488425 0.035415 N\n0.048907 0.772404 0.535396 N\n0.458214 0.995079 0.729717 N\n0.235916 0.270964 0.230889 N\n0.730255 0.741179 0.270808 N\n0.530806 0.760335 0.489494 N\n0.274638 0.261927 0.729545 O\n0.763562 0.726718 0.774207 O\n0.547142 0.009172 0.274987 O\n0.771436 0.223743 0.734414 O\n0.277323 0.531090 0.550584 O\n0.015226 0.963201 0.238576 O\n0.512738 0.274107 0.046212 O\n0.229619 0.781785 0.263360 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Hf",
"N",
"O"
],
"chemical_system": "Hf-N-O",
"density": 10.407316418264836,
"density_atomic": 0.07814893986414317,
"volume": 511.84315576817016,
"volume_molar": 7.705978827696317,
"formula_full": "Hf16 N16 O8",
"formula_reduced": "Hf2N2O",
"formula_anonymous": "AB2C2",
"energy": -433.47434709,
"energy_per_atom": -10.83685867725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -422.20234709,
"band_gap": 2.0236,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003083,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.576000Z",
"spacegroup": 1
},
{
"id": "mp-757676",
"created_at": "2022-09-04T14:43:53.636623Z",
"structure_string": "Li40 Fe10 P20 O90\n1.0\n12.745293 0.000000 -0.150291\n0.000000 7.185142 0.000000\n-2.158454 0.000000 19.324751\nLi Fe P O\n40 10 20 90\ndirect\n0.094947 0.520113 0.949489 Li\n0.091587 0.272726 0.830975 Li\n0.103668 0.013765 0.701601 Li\n0.102980 0.791128 0.561194 Li\n0.094947 0.479887 0.449489 Li\n0.091587 0.727274 0.330975 Li\n0.103668 0.986235 0.201601 Li\n0.102980 0.208872 0.061194 Li\n0.287631 0.794443 0.973639 Li\n0.300316 0.953687 0.836924 Li\n0.303363 0.542622 0.845164 Li\n0.300381 0.966589 0.642835 Li\n0.287631 0.205557 0.473639 Li\n0.300316 0.046313 0.336924 Li\n0.303363 0.457378 0.345164 Li\n0.300381 0.033411 0.142835 Li\n0.513052 0.258111 0.865071 Li\n0.500000 0.582793 0.750000 Li\n0.486948 0.258111 0.634929 Li\n0.500000 0.000000 0.500000 Li\n0.513052 0.741889 0.365071 Li\n0.500000 0.417207 0.250000 Li\n0.486948 0.741889 0.134929 Li\n0.500000 0.000000 0.000000 Li\n0.699619 0.966589 0.857165 Li\n0.696637 0.542622 0.654836 Li\n0.699684 0.953687 0.663076 Li\n0.712369 0.794443 0.526361 Li\n0.699619 0.033411 0.357165 Li\n0.696637 0.457378 0.154836 Li\n0.699684 0.046313 0.163076 Li\n0.712369 0.205557 0.026361 Li\n0.897020 0.791128 0.938806 Li\n0.896332 0.013765 0.798399 Li\n0.908413 0.272726 0.669025 Li\n0.905053 0.520113 0.550511 Li\n0.897020 0.208872 0.438806 Li\n0.896332 0.986235 0.298399 Li\n0.908413 0.727274 0.169025 Li\n0.905053 0.479887 0.050511 Li\n0.100685 0.536204 0.698715 Fe\n0.100685 0.463796 0.198715 Fe\n0.298631 0.520187 0.598613 Fe\n0.298631 0.479813 0.098613 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.701369 0.520187 0.901387 Fe\n0.701369 0.479813 0.401387 Fe\n0.899315 0.536204 0.801285 Fe\n0.899315 0.463796 0.301285 Fe\n0.100460 0.803093 0.834441 P\n0.098206 0.240585 0.568072 P\n0.100460 0.196907 0.334441 P\n0.098206 0.759415 0.068072 P\n0.292644 0.256117 0.953463 P\n0.305199 0.275509 0.741326 P\n0.292644 0.743883 0.453463 P\n0.305199 0.724491 0.241326 P\n0.503724 0.798729 0.873601 P\n0.496276 0.798729 0.626399 P\n0.503724 0.201271 0.373601 P\n0.496276 0.201271 0.126399 P\n0.694801 0.275509 0.758674 P\n0.707356 0.256117 0.546537 P\n0.694801 0.724491 0.258674 P\n0.707356 0.743883 0.046537 P\n0.901794 0.240585 0.931928 P\n0.899540 0.803093 0.665559 P\n0.901794 0.759415 0.431928 P\n0.899540 0.196907 0.165559 P\n0.016826 0.676591 0.864205 O\n0.000000 0.425554 0.750000 O\n-0.000040 0.270584 0.515522 O\n0.063464 0.006844 0.828014 O\n0.016826 0.323409 0.364205 O\n0.000000 0.574446 0.250000 O\n0.071593 0.318071 0.640144 O\n0.115009 0.755350 0.756776 O\n-0.000040 0.729416 0.015522 O\n0.063464 0.993156 0.328014 O\n0.138716 0.042081 0.585778 O\n0.206224 0.765719 0.879262 O\n0.071593 0.681929 0.140144 O\n0.194991 0.332274 0.908104 O\n0.115009 0.244650 0.256776 O\n0.213577 0.402985 0.761978 O\n0.193090 0.639416 0.642080 O\n0.187828 0.356850 0.538184 O\n0.138716 0.957919 0.085778 O\n0.206224 0.234281 0.379262 O\n0.194991 0.667726 0.408104 O\n0.268802 0.070141 0.741969 O\n0.213577 0.597015 0.261978 O\n0.193090 0.360584 0.142080 O\n0.324204 0.053243 0.941716 O\n0.187828 0.643150 0.038184 O\n0.273962 0.727423 0.531712 O\n0.327221 0.313538 0.664916 O\n0.268802 0.929859 0.241970 O\n0.385676 0.386233 0.935505 O\n0.324204 0.946757 0.441716 O\n0.402842 0.327246 0.791532 O\n0.273962 0.272577 0.031712 O\n0.403911 0.766619 0.822523 O\n0.327221 0.686462 0.164916 O\n0.409416 0.675358 0.654943 O\n0.399647 0.398975 0.552651 O\n0.385676 0.613767 0.435505 O\n0.481237 0.740874 0.948646 O\n0.402842 0.672754 0.291532 O\n0.403911 0.233381 0.322523 O\n0.454093 0.999374 0.617393 O\n0.409416 0.324642 0.154943 O\n0.399647 0.601025 0.052651 O\n0.545907 0.999374 0.882607 O\n0.481237 0.259126 0.448646 O\n0.518763 0.740874 0.551354 O\n0.454093 0.000626 0.117393 O\n0.600353 0.398975 0.947349 O\n0.590584 0.675358 0.845057 O\n0.545907 0.000626 0.382607 O\n0.596089 0.766619 0.677477 O\n0.597158 0.327246 0.708468 O\n0.518763 0.259126 0.051354 O\n0.614324 0.386233 0.564495 O\n0.600353 0.601025 0.447349 O\n0.590584 0.324642 0.345057 O\n0.672779 0.313538 0.835084 O\n0.596089 0.233381 0.177477 O\n0.726038 0.727423 0.968288 O\n0.597158 0.672754 0.208468 O\n0.675796 0.053243 0.558284 O\n0.614324 0.613767 0.064495 O\n0.731198 0.070141 0.758031 O\n0.672779 0.686462 0.335084 O\n0.726038 0.272577 0.468288 O\n0.812172 0.356850 0.961816 O\n0.675796 0.946757 0.058284 O\n0.806910 0.639416 0.857920 O\n0.786423 0.402985 0.738022 O\n0.731198 0.929859 0.258030 O\n0.805009 0.332274 0.591896 O\n0.793776 0.765719 0.620738 O\n0.861284 0.042081 0.914222 O\n0.812172 0.643150 0.461816 O\n0.806910 0.360584 0.357920 O\n0.786423 0.597015 0.238022 O\n0.884991 0.755350 0.743224 O\n0.805009 0.667726 0.091896 O\n0.928407 0.318071 0.859856 O\n0.793776 0.234281 0.120738 O\n0.861284 0.957919 0.414222 O\n0.936536 0.006844 0.671986 O\n0.000040 0.270584 0.984478 O\n0.884991 0.244650 0.243224 O\n0.928407 0.681929 0.359856 O\n0.983174 0.676591 0.635795 O\n0.936536 0.993156 0.171986 O\n0.000040 0.729416 0.484478 O\n0.983174 0.323409 0.135795 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.72049319523576,
"density_atomic": 0.0905301570937426,
"volume": 1767.3668657652106,
"volume_molar": 6.652082525123827,
"formula_full": "Li40 Fe10 P20 O90",
"formula_reduced": "Li4FeP2O9",
"formula_anonymous": "AB2C4D9",
"energy": -1104.14674409,
"energy_per_atom": -6.900917150562501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1019.75674409,
"band_gap": 0.0337999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9944689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.629000Z",
"spacegroup": 13
},
{
"id": "mp-27205",
"created_at": "2022-09-04T14:43:53.649622Z",
"structure_string": "Tl4 Cl8\n1.0\n-3.582431 3.582431 7.971865\n3.582431 -3.582431 7.971865\n3.582431 3.582431 -7.971865\nTl Cl\n4 8\ndirect\n0.250000 0.750000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.750000 0.250000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.821488 0.410353 0.901681 Cl\n0.160353 0.758673 0.088865 Cl\n0.669807 0.071488 0.911135 Cl\n0.508673 0.919807 0.098319 Cl\n0.241327 0.330193 0.401681 Cl\n0.080193 0.178512 0.588865 Cl\n0.589647 0.491327 0.411135 Cl\n0.928512 0.839647 0.598319 Cl\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Tl",
"Cl"
],
"chemical_system": "Cl-Tl",
"density": 4.468099385701331,
"density_atomic": 0.029322814333497465,
"volume": 409.23766264452917,
"volume_molar": 20.5373900728229,
"formula_full": "Tl4 Cl8",
"formula_reduced": "TlCl2",
"formula_anonymous": "AB2",
"energy": -38.98194562,
"energy_per_atom": -3.248495468333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.06994562,
"band_gap": 2.2468,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002242,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.177000Z",
"spacegroup": 88
},
{
"id": "mp-1181272",
"created_at": "2022-09-04T14:43:53.693757Z",
"structure_string": "In4 O12\n1.0\n-3.442102 3.956264 4.382298\n3.442102 -3.956264 4.382298\n3.442102 3.956264 -4.382298\nIn O\n4 12\ndirect\n0.500503 0.492052 0.500395 In\n0.991657 0.492052 0.991549 In\n0.008343 0.999892 0.500395 In\n0.499497 0.999892 0.991549 In\n0.148598 0.244248 0.095650 O\n0.850414 0.745887 0.895473 O\n0.149586 0.045059 0.895473 O\n0.851402 0.947052 0.095650 O\n0.419196 0.162014 0.581210 O\n0.585733 0.839090 0.424823 O\n0.580804 0.162014 0.742818 O\n0.414267 0.839090 0.253357 O\n0.981010 0.653870 0.315830 O\n0.018990 0.334820 0.672860 O\n0.661959 0.334820 0.315830 O\n0.338041 0.653870 0.672860 O\n",
"nsites": 16,
"nelements": 2,
"elements": [
"In",
"O"
],
"chemical_system": "In-O",
"density": 4.53039224730085,
"density_atomic": 0.06702689246079138,
"volume": 238.71015666375246,
"volume_molar": 8.984663526692309,
"formula_full": "In4 O12",
"formula_reduced": "InO3",
"formula_anonymous": "AB3",
"energy": -80.77953691,
"energy_per_atom": -5.048721056875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.84753691,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.2167022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.584000Z",
"spacegroup": 44
},
{
"id": "mp-1245974",
"created_at": "2022-09-04T14:43:53.731381Z",
"structure_string": "Ga4 C6 N12\n1.0\n9.895298 -0.133697 -0.082233\n1.707496 5.424604 0.000000\n-26.270877 8.269253 5.089784\nGa C N\n4 6 12\ndirect\n0.000009 0.999995 0.163732 Ga\n0.000009 0.999996 0.663732 Ga\n0.999991 0.000005 0.836286 Ga\n0.999991 0.000004 0.336286 Ga\n0.926564 0.691143 0.058864 C\n0.000004 0.691140 0.750011 C\n0.073434 0.617707 0.441154 C\n0.926564 0.382293 0.558864 C\n0.073434 0.308859 0.941154 C\n0.000004 0.308856 0.250011 C\n0.820946 0.784346 0.066316 N\n0.173984 0.610360 0.850661 N\n0.005071 0.605292 0.461023 N\n0.820946 0.394708 0.566316 N\n0.005071 0.389637 0.961023 N\n0.173984 0.215656 0.350661 N\n0.179061 0.215651 0.933705 N\n0.826015 0.389638 0.149356 N\n0.994923 0.394713 0.538993 N\n0.179061 0.605288 0.433705 N\n0.994923 0.610365 0.038993 N\n0.826015 0.784347 0.649356 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ga",
"C",
"N"
],
"chemical_system": "C-Ga-N",
"density": 3.2960153003257293,
"density_atomic": 0.08413269854876552,
"volume": 261.49167184086247,
"volume_molar": 7.157907524515464,
"formula_full": "Ga4 C6 N12",
"formula_reduced": "Ga2(CN2)3",
"formula_anonymous": "A2B3C6",
"energy": -171.43761646,
"energy_per_atom": -7.79261893,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.10561646,
"band_gap": 1.89,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0032546,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.546000Z",
"spacegroup": 167
},
{
"id": "mp-763317",
"created_at": "2022-09-04T14:43:53.981742Z",
"structure_string": "Li2 V2 Ge2 O10\n1.0\n4.571484 -4.664005 0.000000\n4.571484 4.664005 0.000000\n0.000000 0.000000 4.644827\nLi V Ge O\n2 2 2 10\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.750000 0.250000 0.614546 V\n0.250000 0.750000 0.385454 V\n0.250000 0.250000 0.500000 Ge\n0.750000 0.750000 0.500000 Ge\n0.257218 0.031478 0.273958 O\n0.750000 0.250000 0.263353 O\n0.468522 0.242782 0.726042 O\n0.031478 0.257218 0.726042 O\n0.242782 0.468522 0.273958 O\n0.757218 0.531478 0.726042 O\n0.968522 0.742782 0.273958 O\n0.531478 0.757218 0.273958 O\n0.250000 0.750000 0.736647 O\n0.742782 0.968522 0.726042 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"V",
"Ge",
"O"
],
"chemical_system": "Ge-Li-O-V",
"density": 3.5298453048497467,
"density_atomic": 0.08078007137268074,
"volume": 198.06865391568704,
"volume_molar": 7.454983212649953,
"formula_full": "Li2 V2 Ge2 O10",
"formula_reduced": "LiVGeO5",
"formula_anonymous": "ABCD5",
"energy": -116.63799458,
"energy_per_atom": -7.28987466125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.36799458,
"band_gap": 1.9325,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.72e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.474000Z",
"spacegroup": 67
},
{
"id": "mp-758522",
"created_at": "2022-09-04T14:43:54.094346Z",
"structure_string": "Mn13 Fe11 O32\n1.0\n3.012370 5.258840 0.000000\n-3.012370 5.258840 0.000000\n0.000000 3.326340 19.796844\nMn Fe O\n13 11 32\ndirect\n0.410150 0.410150 0.281349 Mn\n0.751967 0.751967 0.250205 Mn\n0.874592 0.874592 0.374396 Mn\n0.342625 0.342625 0.470178 Mn\n0.092516 0.092516 0.220230 Mn\n0.657375 0.657375 0.529822 Mn\n0.248033 0.248033 0.749795 Mn\n0.125408 0.125408 0.625604 Mn\n0.589850 0.589850 0.718651 Mn\n0.158658 0.158658 0.029368 Mn\n0.907484 0.907484 0.779770 Mn\n0.500000 0.500000 0.000000 Mn\n0.841342 0.841342 0.970632 Mn\n0.875445 0.370806 0.376635 Fe\n0.370806 0.875445 0.376635 Fe\n0.124555 0.629194 0.623365 Fe\n0.629194 0.124555 0.623365 Fe\n0.000000 0.000000 0.500000 Fe\n0.876126 0.376440 0.874650 Fe\n0.376440 0.876126 0.874650 Fe\n0.376880 0.376880 0.874357 Fe\n0.623120 0.623120 0.125643 Fe\n0.623560 0.123874 0.125350 Fe\n0.123874 0.623560 0.125350 Fe\n0.165590 0.711362 0.431288 O\n0.711362 0.165590 0.431288 O\n0.028099 0.591230 0.313732 O\n0.591230 0.028099 0.313732 O\n0.586185 0.586185 0.310631 O\n0.825469 0.825469 0.564458 O\n0.700687 0.700687 0.428038 O\n0.174531 0.174531 0.435542 O\n0.299313 0.299313 0.571962 O\n0.048716 0.048716 0.321736 O\n0.408770 0.971901 0.686268 O\n0.971901 0.408770 0.686268 O\n0.288638 0.834410 0.568712 O\n0.834410 0.288638 0.568712 O\n0.194178 0.194178 0.927824 O\n0.951284 0.951284 0.678264 O\n0.082968 0.082968 0.810700 O\n0.559781 0.559781 0.820253 O\n0.413815 0.413815 0.689369 O\n0.669661 0.669661 0.939326 O\n0.674166 0.220749 0.938471 O\n0.220749 0.674166 0.938471 O\n0.531124 0.078283 0.809409 O\n0.078283 0.531124 0.809409 O\n0.325834 0.779251 0.061529 O\n0.779251 0.325834 0.061529 O\n0.330339 0.330339 0.060674 O\n0.440219 0.440219 0.179747 O\n0.917032 0.917032 0.189300 O\n0.805822 0.805822 0.072176 O\n0.921717 0.468876 0.190591 O\n0.468876 0.921717 0.190591 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O",
"density": 4.872520815545395,
"density_atomic": 0.08928197712746908,
"volume": 627.2262532901578,
"volume_molar": 6.7450799744299,
"formula_full": "Mn13 Fe11 O32",
"formula_reduced": "Mn13Fe11O32",
"formula_anonymous": "A11B13C32",
"energy": -470.6570573799999,
"energy_per_atom": -8.404590310357142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -402.17305738,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 110.7731665,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.651000Z",
"spacegroup": 12
},
{
"id": "mp-12899",
"created_at": "2022-09-04T14:43:54.095621Z",
"structure_string": "Ho2 Si2\n1.0\n2.130355 -5.243011 0.000000\n2.130355 5.243011 0.000000\n0.000000 0.000000 3.819095\nHo Si\n2 2\ndirect\n0.140223 0.859777 0.250000 Ho\n0.859777 0.140223 0.750000 Ho\n0.423236 0.576764 0.250000 Si\n0.576764 0.423236 0.750000 Si\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ho",
"Si"
],
"chemical_system": "Ho-Si",
"density": 7.513612499437352,
"density_atomic": 0.04688530930091007,
"volume": 85.31456995042919,
"volume_molar": 12.84440872800877,
"formula_full": "Ho2 Si2",
"formula_reduced": "HoSi",
"formula_anonymous": "AB",
"energy": -23.18260245,
"energy_per_atom": -5.7956506125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.32460245,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006418,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.998000Z",
"spacegroup": 63
},
{
"id": "mp-1198653",
"created_at": "2022-09-04T14:43:54.097806Z",
"structure_string": "Na8 Tm4 P4 W4 O32\n1.0\n-3.430518 6.080167 9.121363\n3.430518 -6.080167 9.121363\n3.430518 6.080167 -9.121363\nNa Tm P W O\n8 4 4 4 32\ndirect\n0.284401 0.336411 0.926671 Na\n0.909740 0.357730 0.573329 Na\n0.590260 0.163589 0.447990 Na\n0.215599 0.142270 0.052010 Na\n0.715599 0.663589 0.073329 Na\n0.090260 0.642270 0.426671 Na\n0.409740 0.836411 0.552010 Na\n0.784401 0.857730 0.947990 Na\n0.322382 0.750000 0.072382 Tm\n0.177618 0.250000 0.427618 Tm\n0.677618 0.250000 0.927618 Tm\n0.822382 0.750000 0.572382 Tm\n0.930824 0.250000 0.180824 P\n0.569176 0.750000 0.319176 P\n0.069176 0.750000 0.819176 P\n0.430824 0.250000 0.680824 P\n0.926363 0.176363 0.750000 W\n0.573637 0.323637 0.250000 W\n0.073637 0.823637 0.250000 W\n0.426363 0.676363 0.750000 W\n0.939513 0.194899 0.269920 O\n0.424979 0.669594 0.230080 O\n0.075021 0.305101 0.244615 O\n0.560487 0.830406 0.255385 O\n0.060487 0.805101 0.730080 O\n0.575021 0.330406 0.769920 O\n0.924979 0.694899 0.755385 O\n0.439513 0.169594 0.744615 O\n0.842807 0.066200 0.924478 O\n0.641723 0.918329 0.575522 O\n0.858277 0.433800 0.276606 O\n0.657193 0.581671 0.223394 O\n0.157193 0.933800 0.075522 O\n0.358277 0.081671 0.424478 O\n0.141723 0.566200 0.723394 O\n0.342807 0.418329 0.776606 O\n0.843581 0.333714 0.939298 O\n0.894415 0.904282 0.560702 O\n0.605585 0.166286 0.009867 O\n0.656419 0.595718 0.490133 O\n0.156419 0.666286 0.060702 O\n0.105585 0.095718 0.439298 O\n0.394415 0.833714 0.990133 O\n0.343581 0.404282 0.509867 O\n0.861940 0.187055 0.585052 O\n0.102003 0.276889 0.914948 O\n0.397997 0.312945 0.174886 O\n0.638060 0.223111 0.325114 O\n0.138060 0.812945 0.414948 O\n0.897997 0.723111 0.085052 O\n0.602003 0.687055 0.825114 O\n0.361940 0.776889 0.674886 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Na",
"Tm",
"P",
"W",
"O"
],
"chemical_system": "Na-O-P-Tm-W",
"density": 4.867797204644966,
"density_atomic": 0.06832952511412628,
"volume": 761.0180213187176,
"volume_molar": 8.813380087073073,
"formula_full": "Na8 Tm4 P4 W4 O32",
"formula_reduced": "Na2TmPWO8",
"formula_anonymous": "ABCD2E8",
"energy": -406.63248176,
"energy_per_atom": -7.819855418461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.89648176,
"band_gap": 4.8021,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0044678,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.894000Z",
"spacegroup": 73
},
{
"id": "mp-13336",
"created_at": "2022-09-04T14:43:54.099347Z",
"structure_string": "Rb1 Sc5 Te8\n1.0\n2.089044 10.779876 0.000000\n-2.089044 10.779876 0.000000\n0.000000 2.586184 10.027131\nRb Sc Te\n1 5 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.205549 0.205549 0.155942 Sc\n0.500000 0.500000 0.500000 Sc\n0.844196 0.844196 0.478299 Sc\n0.155804 0.155804 0.521701 Sc\n0.794451 0.794451 0.844058 Sc\n0.924932 0.924932 0.665354 Te\n0.075068 0.075068 0.334646 Te\n0.584516 0.584516 0.683956 Te\n0.415484 0.415484 0.316044 Te\n0.664718 0.664718 0.003312 Te\n0.335282 0.335282 0.996688 Te\n0.738223 0.738223 0.341675 Te\n0.261777 0.261777 0.658325 Te\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Rb",
"Sc",
"Te"
],
"chemical_system": "Rb-Sc-Te",
"density": 4.894119494062507,
"density_atomic": 0.030999878997217307,
"volume": 451.6146660203643,
"volume_molar": 19.426336343250167,
"formula_full": "Rb1 Sc5 Te8",
"formula_reduced": "RbSc5Te8",
"formula_anonymous": "AB5C8",
"energy": -78.47753442,
"energy_per_atom": -5.605538172857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.10153442,
"band_gap": 0.3281,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0054134,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.215000Z",
"spacegroup": 12
},
{
"id": "mp-1232270",
"created_at": "2022-09-04T14:43:54.100783Z",
"structure_string": "Ho4 Mg2 S8\n1.0\n0.000000 5.567989 5.567989\n5.567989 0.000000 5.567989\n5.567989 5.567989 0.000000\nHo Mg S\n4 2 8\ndirect\n0.625000 0.125000 0.625000 Ho\n0.625000 0.625000 0.125000 Ho\n0.125000 0.625000 0.625000 Ho\n0.625000 0.625000 0.625000 Ho\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.379853 0.379853 0.379853 S\n0.860441 0.379853 0.379853 S\n0.379853 0.860441 0.379853 S\n0.379853 0.379853 0.860441 S\n0.870147 0.870147 0.389559 S\n0.870147 0.389559 0.870147 S\n0.389559 0.870147 0.870147 S\n0.870147 0.870147 0.870147 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ho",
"Mg",
"S"
],
"chemical_system": "Ho-Mg-S",
"density": 4.640709393647214,
"density_atomic": 0.04055112751287216,
"volume": 345.24317469485834,
"volume_molar": 14.85073567458362,
"formula_full": "Ho4 Mg2 S8",
"formula_reduced": "Ho2MgS4",
"formula_anonymous": "AB2C4",
"energy": -85.06391275,
"energy_per_atom": -6.075993767857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.03991275,
"band_gap": 1.9659,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001135,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.107000Z",
"spacegroup": 227
},
{
"id": "mp-1201085",
"created_at": "2022-09-04T14:43:52.466203Z",
"structure_string": "Al4 P6 O26\n1.0\n10.619563 0.000000 0.000000\n0.000000 7.488397 0.000000\n0.000000 2.472888 7.424228\nAl P O\n4 6 26\ndirect\n0.395636 0.038873 0.589228 Al\n0.895636 0.961127 0.410772 Al\n0.629773 0.405653 0.014489 Al\n0.129773 0.594347 0.985511 Al\n0.604296 0.091897 0.413076 P\n0.104296 0.908103 0.586924 P\n0.419408 0.335530 0.770480 P\n0.919408 0.664470 0.229520 P\n0.396071 0.650205 0.915683 P\n0.896071 0.349795 0.084317 P\n0.350393 0.163430 0.765239 O\n0.850393 0.836570 0.234761 O\n0.784983 0.310223 0.978621 O\n0.284983 0.689777 0.021379 O\n0.545455 0.309723 0.862630 O\n0.045455 0.690277 0.137370 O\n0.838212 0.524135 0.158510 O\n0.338212 0.475865 0.841490 O\n0.479444 0.989921 0.392838 O\n0.979444 0.010079 0.607162 O\n0.428717 0.808886 0.748681 O\n0.928717 0.191114 0.251319 O\n0.227018 0.024408 0.545102 O\n0.727018 0.975592 0.454898 O\n0.506992 0.568105 0.035743 O\n0.006992 0.431895 0.964257 O\n0.625664 0.264476 0.245057 O\n0.125664 0.735524 0.754943 O\n0.564622 0.148832 0.581667 O\n0.064622 0.851168 0.418333 O\n0.396699 0.383848 0.435256 O\n0.896699 0.616152 0.564744 O\n0.709211 0.617731 0.850931 O\n0.209211 0.382269 0.149069 O\n0.431505 0.476778 0.548334 O\n0.931505 0.523222 0.451666 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.9962255260306057,
"density_atomic": 0.060975545423418764,
"volume": 590.4006229056796,
"volume_molar": 9.87632126647134,
"formula_full": "Al4 P6 O26",
"formula_reduced": "Al2P3O13",
"formula_anonymous": "A2B3C13",
"energy": -246.68964552,
"energy_per_atom": -6.852490153333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.50364552,
"band_gap": 0.0159,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0013431,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.307000Z",
"spacegroup": 4
}
]
}