HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=123",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=121",
"results": [
{
"id": "mp-1176393",
"created_at": "2022-09-04T14:48:31.572634Z",
"structure_string": "Na4 Li2 Cu2 P8 O24\n1.0\n0.455626 -0.644793 -8.072611\n-3.233347 -8.018584 -0.022397\n-8.638016 -0.369999 0.022397\nNa Li Cu P O\n4 2 2 8 24\ndirect\n0.709337 0.465813 0.818925 Na\n0.814976 0.822361 0.454823 Na\n0.209337 0.181075 0.534187 Na\n0.314976 0.545177 0.177639 Na\n0.456987 0.905534 0.817402 Li\n0.956985 0.182600 0.094461 Li\n0.109576 0.840204 0.858171 Cu\n0.609576 0.141829 0.159796 Cu\n0.324360 0.214254 0.915438 P\n0.134777 0.561744 0.756068 P\n0.390617 0.774908 0.551778 P\n0.824360 0.084562 0.785745 P\n0.192769 0.923987 0.213218 P\n0.634777 0.243932 0.438256 P\n0.890617 0.448222 0.225092 P\n0.692769 0.786782 0.076013 P\n0.737329 0.908829 0.881539 O\n0.191318 0.606160 0.902339 O\n0.473481 0.294283 0.954762 O\n0.176623 0.359093 0.814026 O\n0.844371 0.179010 0.895557 O\n0.345856 0.908175 0.616038 O\n0.344371 0.104443 0.820990 O\n0.958035 0.600141 0.685072 O\n0.255749 0.633489 0.604071 O\n0.562432 0.689392 0.595072 O\n0.676623 0.185974 0.640907 O\n0.973481 0.045238 0.705717 O\n0.043493 0.960493 0.291958 O\n0.354995 0.854380 0.346713 O\n0.458035 0.314928 0.399859 O\n0.755749 0.395929 0.366511 O\n0.062432 0.404928 0.310608 O\n0.687100 0.886148 0.182411 O\n0.691318 0.097661 0.393840 O\n0.187100 0.817589 0.113852 O\n0.854995 0.653287 0.145620 O\n0.543493 0.708042 0.039507 O\n0.845856 0.383962 0.091825 O\n0.237329 0.118461 0.091171 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Na",
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-Na-O-P",
"density": 2.61434620073552,
"density_atomic": 0.07282896304999754,
"volume": 549.232040727255,
"volume_molar": 8.268881647903957,
"formula_full": "Na4 Li2 Cu2 P8 O24",
"formula_reduced": "Na2LiCu(PO3)4",
"formula_anonymous": "ABC2D4E12",
"energy": -277.9131026,
"energy_per_atom": -6.947827565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.4251026,
"band_gap": 2.2133000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026377,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.112000Z",
"spacegroup": 9
},
{
"id": "mp-1018682",
"created_at": "2022-09-04T14:48:31.630084Z",
"structure_string": "Dy2 Zn2 Ga2\n1.0\n2.208795 -3.825745 0.000000\n2.208795 3.825745 0.000000\n0.000000 0.000000 7.174843\nDy Zn Ga\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Dy\n0.000000 0.000000 0.000000 Dy\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.333333 0.666667 0.250000 Ga\n0.666667 0.333333 0.750000 Ga\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Dy",
"Zn",
"Ga"
],
"chemical_system": "Dy-Ga-Zn",
"density": 8.151638053698239,
"density_atomic": 0.04948088088737885,
"volume": 121.25895684145809,
"volume_molar": 12.170641775167093,
"formula_full": "Dy2 Zn2 Ga2",
"formula_reduced": "DyZnGa",
"formula_anonymous": "ABC",
"energy": -21.20164481,
"energy_per_atom": -3.5336074683333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.20164481,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015286,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:58.736000Z",
"spacegroup": 194
},
{
"id": "mp-1041593",
"created_at": "2022-09-04T14:48:31.647429Z",
"structure_string": "Ca2 Cu4 O8\n1.0\n-3.109620 3.163470 4.230313\n3.109620 -3.163470 4.230313\n3.109620 3.163470 -4.230313\nCa Cu O\n2 4 8\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.141427 0.891427 0.250000 Cu\n0.858573 0.108573 0.750000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.720408 0.216814 0.996406 O\n0.721388 0.229127 0.492262 O\n0.720408 0.724002 0.503594 O\n0.236865 0.229127 0.007738 O\n0.763135 0.770873 0.992262 O\n0.278612 0.770873 0.507738 O\n0.279592 0.275998 0.496406 O\n0.279592 0.783186 0.003594 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Cu",
"O"
],
"chemical_system": "Ca-Cu-O",
"density": 4.612140437331137,
"density_atomic": 0.08410552019256222,
"volume": 166.4575638786439,
"volume_molar": 7.160220573170608,
"formula_full": "Ca2 Cu4 O8",
"formula_reduced": "Ca(CuO2)2",
"formula_anonymous": "AB2C4",
"energy": -79.11519564,
"energy_per_atom": -5.6510854028571424,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.61919564,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.886237,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:00.415000Z",
"spacegroup": 74
},
{
"id": "mp-546079",
"created_at": "2022-09-04T14:48:31.662419Z",
"structure_string": "Mg2 C2 O6\n1.0\n2.925297 -4.254147 0.000000\n2.925297 4.254147 0.000000\n0.000000 0.000000 3.646814\nMg C O\n2 2 6\ndirect\n0.212427 0.787573 0.750000 Mg\n0.787573 0.212427 0.250000 Mg\n0.652548 0.652548 0.000000 C\n0.347452 0.347452 0.500000 C\n0.654060 0.893268 0.852531 O\n0.417192 0.582808 0.250000 O\n0.345940 0.106732 0.352531 O\n0.106732 0.345940 0.647469 O\n0.582808 0.417192 0.750000 O\n0.893268 0.654060 0.147469 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mg",
"C",
"O"
],
"chemical_system": "C-Mg-O",
"density": 3.084978942928656,
"density_atomic": 0.11017268470781566,
"volume": 90.76659996550487,
"volume_molar": 5.466092412988814,
"formula_full": "Mg2 C2 O6",
"formula_reduced": "MgCO3",
"formula_anonymous": "ABC3",
"energy": -72.05036177,
"energy_per_atom": -7.205036176999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.92836177,
"band_gap": 5.1395,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:59.953000Z",
"spacegroup": 20
},
{
"id": "mp-647350",
"created_at": "2022-09-04T14:48:31.663989Z",
"structure_string": "Rb10 Hf2 Fe2 Mo12 O48\n1.0\n5.116739 -8.862452 0.000000\n5.116739 8.862452 0.000000\n0.000000 0.000000 15.293673\nRb Hf Fe Mo O\n10 2 2 12 48\ndirect\n0.070585 0.315280 0.257483 Rb\n0.000000 0.000000 0.510067 Rb\n0.666667 0.333333 0.572763 Rb\n0.000000 0.000000 0.010067 Rb\n0.755304 0.070585 0.757483 Rb\n0.315280 0.244696 0.757483 Rb\n0.333333 0.666667 0.072763 Rb\n0.684720 0.755304 0.257483 Rb\n0.929415 0.684720 0.757483 Rb\n0.244696 0.929415 0.257483 Rb\n0.666667 0.333333 0.973196 Hf\n0.333333 0.666667 0.473196 Hf\n0.666667 0.333333 0.309873 Fe\n0.333333 0.666667 0.809873 Fe\n0.630501 0.657210 0.920770 Mo\n0.410359 0.313413 0.155887 Mo\n0.342790 0.973291 0.920770 Mo\n0.096946 0.410359 0.655887 Mo\n0.589641 0.686587 0.655887 Mo\n0.026709 0.369499 0.920770 Mo\n0.686587 0.096946 0.155887 Mo\n0.369499 0.342790 0.420770 Mo\n0.657210 0.026709 0.420770 Mo\n0.903054 0.589641 0.155887 Mo\n0.973291 0.630501 0.420770 Mo\n0.313413 0.903054 0.655887 Mo\n0.562304 0.406446 0.385089 O\n0.509025 0.763307 0.733677 O\n0.952901 0.779245 0.140843 O\n0.437696 0.593554 0.885089 O\n0.236693 0.745718 0.733677 O\n0.254282 0.490975 0.733677 O\n0.826192 0.314451 0.900154 O\n0.179995 0.944454 0.864431 O\n0.355298 0.844127 0.550896 O\n0.294487 0.940461 0.032199 O\n0.490975 0.236693 0.233677 O\n0.220755 0.173656 0.140843 O\n0.820005 0.055546 0.364431 O\n0.408828 0.475334 0.195337 O\n0.155858 0.562304 0.885089 O\n0.406446 0.844142 0.885089 O\n0.055546 0.235541 0.864431 O\n0.524666 0.933494 0.195337 O\n0.764459 0.820005 0.864431 O\n0.826344 0.047099 0.140843 O\n0.488259 0.173808 0.900154 O\n0.047099 0.220755 0.640843 O\n0.644702 0.155873 0.050896 O\n0.066506 0.591172 0.195337 O\n0.488830 0.644702 0.550896 O\n0.235541 0.179995 0.364431 O\n0.591172 0.524666 0.695337 O\n0.511170 0.355298 0.050896 O\n0.593554 0.155858 0.385089 O\n0.685549 0.511741 0.900154 O\n0.059539 0.354026 0.032199 O\n0.779245 0.826344 0.640843 O\n0.475334 0.066506 0.695337 O\n0.354026 0.294487 0.532199 O\n0.314451 0.488259 0.400154 O\n0.940461 0.645974 0.532199 O\n0.745718 0.509025 0.233677 O\n0.763307 0.254282 0.233677 O\n0.645974 0.705513 0.032199 O\n0.844127 0.488830 0.050896 O\n0.511741 0.826192 0.400154 O\n0.155873 0.511170 0.550896 O\n0.705513 0.059539 0.532199 O\n0.933494 0.408828 0.695337 O\n0.844142 0.437696 0.385089 O\n0.173808 0.685549 0.400154 O\n0.173656 0.952901 0.640843 O\n0.944454 0.764459 0.364431 O\n",
"nsites": 74,
"nelements": 5,
"elements": [
"Rb",
"Hf",
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Hf-Mo-O-Rb",
"density": 3.8819810611815475,
"density_atomic": 0.053351024467546186,
"volume": 1387.0399067034737,
"volume_molar": 11.287769672845387,
"formula_full": "Rb10 Hf2 Fe2 Mo12 O48",
"formula_reduced": "Rb5HfFe(MoO4)6",
"formula_anonymous": "ABC5D6E24",
"energy": -578.2323463500001,
"energy_per_atom": -7.813950626351352,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -502.32034635,
"band_gap": 3.6372,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0097379,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:55.421000Z",
"spacegroup": 173
},
{
"id": "mp-1244929",
"created_at": "2022-09-04T14:48:31.665825Z",
"structure_string": "W25 O75\n1.0\n12.515734 0.757597 0.986807\n0.710088 12.026133 0.382182\n0.893940 0.357650 11.473901\nW O\n25 75\ndirect\n0.019974 0.875935 0.743904 W\n0.273343 0.050773 0.491833 W\n0.188392 0.941325 0.218132 W\n0.101103 0.495767 0.082277 W\n0.651346 0.692148 0.468235 W\n0.043208 0.636524 0.550854 W\n0.554573 0.919831 0.999191 W\n0.139795 0.187652 0.036876 W\n0.407562 0.775721 0.841093 W\n0.496881 0.554479 0.302699 W\n0.567769 0.168676 0.768547 W\n0.823615 0.284974 0.725755 W\n0.227837 0.527806 0.773019 W\n0.462950 0.216839 0.093345 W\n0.905845 0.859400 0.379043 W\n0.786551 0.821726 0.952443 W\n0.341752 0.735800 0.549656 W\n0.895654 0.651383 0.115259 W\n0.399216 0.522990 0.009184 W\n0.709283 0.311884 0.205689 W\n0.180356 0.354719 0.448840 W\n0.081617 0.117243 0.735081 W\n0.459250 0.318787 0.535310 W\n0.960558 0.297294 0.314703 W\n0.692458 0.100689 0.448096 W\n0.019538 0.937892 0.334789 O\n0.044640 0.646381 0.134511 O\n0.043708 0.428788 0.222316 O\n0.583677 0.249163 0.446502 O\n0.481762 0.221791 0.901831 O\n0.687078 0.571345 0.549508 O\n0.515477 0.746698 0.539988 O\n0.856337 0.397513 0.794522 O\n0.319271 0.950283 0.140869 O\n0.708059 0.939708 0.035599 O\n0.989369 0.719985 0.415418 O\n0.995737 0.780485 0.625063 O\n0.591451 0.028702 0.825849 O\n0.397849 0.104391 0.462295 O\n0.230453 0.068620 0.659596 O\n0.351943 0.499398 0.868485 O\n0.537321 0.527046 0.961851 O\n0.622099 0.452460 0.226539 O\n0.234382 0.386878 0.748665 O\n0.242941 0.369532 0.305897 O\n0.460544 0.206337 0.665057 O\n0.822519 0.363894 0.285695 O\n0.607550 0.645012 0.328270 O\n0.331995 0.605511 0.657267 O\n0.499982 0.420717 0.612336 O\n0.524802 0.826400 0.117275 O\n0.940346 0.518392 0.042072 O\n0.867729 0.841607 0.242930 O\n0.121750 0.162851 0.881655 O\n0.038121 0.221763 0.184701 O\n0.178511 0.798387 0.216696 O\n0.513327 0.062159 0.060230 O\n0.821730 0.320754 0.575934 O\n0.768902 0.677831 0.023772 O\n0.192162 0.191286 0.458809 O\n0.454732 0.431475 0.389101 O\n0.332925 0.804591 0.715171 O\n0.136133 0.553035 0.914283 O\n0.866414 0.861140 0.808029 O\n0.334747 0.891889 0.509274 O\n0.529477 0.704474 0.784678 O\n0.758691 0.784505 0.461620 O\n0.601741 0.012853 0.421709 O\n0.427875 0.576399 0.175353 O\n0.307347 0.340337 0.529562 O\n0.665744 0.123257 0.611332 O\n0.828078 0.618889 0.256067 O\n0.912071 0.801153 0.025751 O\n0.120064 0.783291 0.797949 O\n0.351065 0.687874 0.968688 O\n0.437570 0.903970 0.908228 O\n0.385246 0.189614 0.227521 O\n0.026354 0.991219 0.848276 O\n0.118322 0.037434 0.100115 O\n0.084128 0.250536 0.659051 O\n0.651428 0.816874 0.894064 O\n0.920210 0.156345 0.750883 O\n0.138369 0.512231 0.474794 O\n0.680020 0.250371 0.794334 O\n0.813792 0.991286 0.447883 O\n0.930264 0.568274 0.597728 O\n0.029526 0.347324 0.432729 O\n0.589640 0.249867 0.142315 O\n0.120882 0.347329 0.013816 O\n0.735763 0.171195 0.289957 O\n0.216936 0.998357 0.362336 O\n0.239617 0.513318 0.100438 O\n0.206488 0.730056 0.522726 O\n0.412132 0.369442 0.066502 O\n0.117288 0.587836 0.685642 O\n0.280102 0.178455 0.041886 O\n0.790886 0.308999 0.070502 O\n0.919844 0.177744 0.394906 O\n0.401362 0.653642 0.407999 O\n0.061993 0.992653 0.628402 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"W",
"O"
],
"chemical_system": "O-W",
"density": 5.631531559007257,
"density_atomic": 0.0585130073550327,
"volume": 1709.0217119287922,
"volume_molar": 10.291969311131357,
"formula_full": "W25 O75",
"formula_reduced": "WO3",
"formula_anonymous": "AB3",
"energy": -890.9603090899999,
"energy_per_atom": -8.9096030909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -728.48530909,
"band_gap": 1.7682,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:55.082000Z",
"spacegroup": 1
},
{
"id": "mp-1176119",
"created_at": "2022-09-04T14:48:31.689818Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.943400 0.000000 0.000000\n0.473956 9.854197 0.000000\n1.246147 3.055570 9.982070\nLi Mn Co O\n9 2 5 16\ndirect\n0.925140 0.687207 0.130919 Li\n0.420912 0.178964 0.131410 Li\n0.316683 0.563596 0.379368 Li\n0.815193 0.056110 0.367103 Li\n0.689499 0.435996 0.624001 Li\n0.190681 0.937458 0.622446 Li\n0.069360 0.317676 0.871592 Li\n0.567767 0.815514 0.874220 Li\n0.387598 0.884340 0.249793 Li\n0.990757 0.997350 0.006810 Mn\n0.125052 0.624239 0.746013 Mn\n0.498114 0.498856 0.999864 Co\n0.872038 0.375404 0.251449 Co\n0.766025 0.754967 0.487995 Co\n0.248887 0.249974 0.502696 Co\n0.617737 0.122837 0.751349 Co\n0.489462 0.861961 0.055173 O\n0.958546 0.357356 0.059589 O\n0.830870 0.718571 0.334436 O\n0.331353 0.229797 0.311781 O\n0.195201 0.602817 0.565199 O\n0.716074 0.105045 0.569127 O\n0.561578 0.473380 0.811914 O\n0.052861 0.977759 0.817968 O\n0.415646 0.524159 0.189677 O\n0.918823 0.032870 0.170162 O\n0.785322 0.394399 0.441058 O\n0.311759 0.894876 0.443095 O\n0.185826 0.268245 0.690583 O\n0.691142 0.773893 0.674694 O\n0.503970 0.135957 0.936149 O\n0.050124 0.648426 0.932368 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1466476880976195,
"density_atomic": 0.11052457192343698,
"volume": 289.5283776549451,
"volume_molar": 5.448689513289119,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.97985375,
"energy_per_atom": -6.4993704296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.46185375,
"band_gap": 0.0226999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9997509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:59.884000Z",
"spacegroup": 1
},
{
"id": "mp-17757",
"created_at": "2022-09-04T14:48:31.706827Z",
"structure_string": "Sr10 Ge6\n1.0\n-4.087334 4.087334 7.981189\n4.087334 -4.087334 7.981189\n4.087334 4.087334 -7.981189\nSr Ge\n10 6\ndirect\n0.037525 0.180893 0.500000 Sr\n0.537525 0.037525 0.856632 Sr\n0.180893 0.680893 0.143368 Sr\n0.462475 0.962475 0.143368 Sr\n0.680893 0.537525 0.500000 Sr\n0.962475 0.819107 0.500000 Sr\n0.319107 0.462475 0.500000 Sr\n0.819107 0.319107 0.856632 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.113726 0.613726 0.727453 Ge\n0.613726 0.886274 0.500000 Ge\n0.386274 0.113726 0.500000 Ge\n0.886274 0.386274 0.272547 Ge\n0.750000 0.750000 0.000000 Ge\n0.250000 0.250000 0.000000 Ge\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Sr",
"Ge"
],
"chemical_system": "Ge-Sr",
"density": 4.084964912320663,
"density_atomic": 0.029999370397435936,
"volume": 533.3445265027138,
"volume_molar": 20.074223826093085,
"formula_full": "Sr10 Ge6",
"formula_reduced": "Sr5Ge3",
"formula_anonymous": "A3B5",
"energy": -53.47444474,
"energy_per_atom": -3.34215279625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.47444474,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0940945,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:59.180000Z",
"spacegroup": 140
},
{
"id": "mp-760181",
"created_at": "2022-09-04T14:48:31.716053Z",
"structure_string": "Ta22 W4 O67\n1.0\n-3.059313 -24.240227 0.000095\n-6.196331 0.005489 0.000066\n0.000082 0.000019 -7.753481\nTa W O\n22 4 67\ndirect\n0.310602 0.925205 0.000018 Ta\n0.308020 0.923661 0.499975 Ta\n0.158853 0.937801 0.499985 Ta\n0.157402 0.941506 0.999983 Ta\n0.455905 0.760015 0.998591 Ta\n0.457174 0.761487 0.500828 Ta\n0.614615 0.666888 0.015072 Ta\n0.614711 0.667489 0.485713 Ta\n0.773726 0.580388 0.500951 Ta\n0.773516 0.580538 0.999023 Ta\n0.925158 0.489125 0.499953 Ta\n0.924827 0.491076 0.000008 Ta\n0.074256 0.512208 0.499976 Ta\n0.073769 0.514319 0.999971 Ta\n0.226346 0.419838 0.499988 Ta\n0.387473 0.335835 0.000132 Ta\n0.543053 0.243533 0.502594 Ta\n0.542411 0.242573 0.997738 Ta\n0.840586 0.062691 0.499781 Ta\n0.840037 0.064050 0.000153 Ta\n0.692287 0.077854 0.502317 Ta\n0.691991 0.077484 0.997584 Ta\n0.228664 0.418441 0.999988 W\n0.385572 0.334500 0.499733 W\n0.999582 0.002165 0.000021 W\n0.000061 0.000583 0.500032 W\n0.771023 0.915566 0.497509 O\n0.770993 0.915649 0.002514 O\n0.605991 0.985147 0.523514 O\n0.606059 0.984884 0.976991 O\n0.878073 0.769402 0.000058 O\n0.878150 0.768721 0.499893 O\n0.987690 0.696568 0.499996 O\n0.987847 0.696556 0.999969 O\n0.309716 0.925683 0.749992 O\n0.309663 0.925738 0.250032 O\n0.691054 0.723317 0.519461 O\n0.691174 0.724194 0.980349 O\n0.775714 0.603384 0.249974 O\n0.779690 0.601467 0.749981 O\n0.610573 0.684266 0.250482 O\n0.164486 0.906986 0.750476 O\n0.164485 0.906998 0.249497 O\n0.450603 0.741711 0.749414 O\n0.454886 0.736408 0.250500 O\n0.931569 0.467758 0.249833 O\n0.931500 0.467695 0.750128 O\n0.076268 0.863928 0.999979 O\n0.076195 0.868145 0.499976 O\n0.540215 0.607827 0.972088 O\n0.539897 0.602405 0.525934 O\n0.367065 0.646551 0.000424 O\n0.365904 0.640441 0.499592 O\n0.846935 0.397020 0.000986 O\n0.846966 0.396949 0.498957 O\n0.256524 0.688411 0.499997 O\n0.258110 0.680494 0.999983 O\n0.743703 0.306569 0.001457 O\n0.743395 0.307403 0.498463 O\n0.153777 0.598581 0.499992 O\n0.155173 0.592991 0.999997 O\n0.632924 0.357373 0.514857 O\n0.633377 0.357536 0.985452 O\n0.461759 0.405163 0.497750 O\n0.463034 0.412134 0.003116 O\n0.924119 0.126111 0.999941 O\n0.924257 0.127156 0.500025 O\n0.069685 0.530343 0.749861 O\n0.069683 0.530340 0.250107 O\n0.546079 0.262161 0.750207 O\n0.551111 0.267845 0.250150 O\n0.835902 0.088973 0.749906 O\n0.836272 0.089120 0.250057 O\n0.387745 0.320105 0.254804 O\n0.388338 0.320019 0.745166 O\n0.223264 0.398532 0.244649 O\n0.223262 0.398540 0.755349 O\n0.308384 0.274101 0.500188 O\n0.307333 0.272971 0.999967 O\n0.689953 0.072487 0.749897 O\n0.683869 0.066673 0.250104 O\n0.013278 0.302904 0.999975 O\n0.013184 0.302505 0.499986 O\n0.120413 0.228532 0.999983 O\n0.121709 0.229301 0.499984 O\n0.499500 0.003453 0.497260 O\n0.498318 0.007161 0.002838 O\n0.391267 0.007136 0.000684 O\n0.391823 0.007143 0.499287 O\n0.227905 0.086338 0.999984 O\n0.228406 0.086386 0.499997 O\n0.000607 0.000305 0.750293 O\n0.000604 0.000299 0.249678 O\n",
"nsites": 93,
"nelements": 3,
"elements": [
"Ta",
"W",
"O"
],
"chemical_system": "O-Ta-W",
"density": 8.252281651443003,
"density_atomic": 0.07984842940219847,
"volume": 1164.7066911179525,
"volume_molar": 7.541965202178658,
"formula_full": "Ta22 W4 O67",
"formula_reduced": "Ta22W4O67",
"formula_anonymous": "A4B22C67",
"energy": -932.89878486,
"energy_per_atom": -10.03116972967742,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -869.1177848600001,
"band_gap": 1.5801999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0056756,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:03.959000Z",
"spacegroup": 1
},
{
"id": "mp-675700",
"created_at": "2022-09-04T14:48:31.722602Z",
"structure_string": "Cr2 Sb1 Te1\n1.0\n2.119432 -3.670964 0.000000\n2.119432 3.670964 0.000000\n0.000000 0.000000 4.851599\nCr Sb Te\n2 1 1\ndirect\n0.000000 0.000000 0.737479 Cr\n0.000000 0.000000 0.262521 Cr\n0.666667 0.333333 0.500000 Sb\n0.333333 0.666667 0.000000 Te\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cr",
"Sb",
"Te"
],
"chemical_system": "Cr-Sb-Te",
"density": 7.772171780700119,
"density_atomic": 0.052984090650009606,
"volume": 75.4943597394603,
"volume_molar": 11.36594152342767,
"formula_full": "Cr2 Sb1 Te1",
"formula_reduced": "Cr2SbTe",
"formula_anonymous": "ABC2",
"energy": -26.24328948,
"energy_per_atom": -6.56082237,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.62928948,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9855419,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:02.364000Z",
"spacegroup": 187
},
{
"id": "mp-17314",
"created_at": "2022-09-04T14:48:31.585242Z",
"structure_string": "Li2 Mo6 P6 O32\n1.0\n6.465724 0.000000 0.000000\n1.238587 7.834031 0.000000\n2.668151 1.891183 12.281792\nLi Mo P O\n2 6 6 32\ndirect\n0.580679 0.350060 0.318948 Li\n0.419321 0.649940 0.681052 Li\n0.961961 0.798677 0.847878 Mo\n0.038039 0.201323 0.152122 Mo\n0.601962 0.249724 0.834480 Mo\n0.398038 0.750276 0.165520 Mo\n0.792949 0.787703 0.472933 Mo\n0.207051 0.212297 0.527067 Mo\n0.945588 0.509329 0.687452 P\n0.054412 0.490671 0.312548 P\n0.692666 0.159907 0.566853 P\n0.307334 0.840093 0.433147 P\n0.439949 0.844487 0.889509 P\n0.560051 0.155513 0.110491 P\n0.624878 0.214155 0.679757 O\n0.375122 0.785845 0.320243 O\n0.857325 0.382828 0.788798 O\n0.142675 0.617172 0.211202 O\n0.434269 0.040368 0.882597 O\n0.565731 0.959632 0.117403 O\n0.628476 0.241722 0.992850 O\n0.371524 0.758278 0.007150 O\n0.409287 0.423146 0.825804 O\n0.590713 0.576854 0.174196 O\n0.664135 0.760981 0.837715 O\n0.335865 0.239019 0.162285 O\n0.207066 0.052865 0.636684 O\n0.792934 0.947135 0.363316 O\n0.903995 0.225988 0.507144 O\n0.096005 0.774012 0.492856 O\n0.528534 0.248946 0.493587 O\n0.471466 0.751054 0.506413 O\n0.292226 0.038501 0.417158 O\n0.707774 0.961499 0.582842 O\n0.132060 0.418699 0.612198 O\n0.867940 0.581301 0.387802 O\n0.235082 0.397985 0.372189 O\n0.764918 0.602015 0.627811 O\n0.060715 0.285752 0.018129 O\n0.939285 0.714248 0.981871 O\n0.949101 0.355976 0.268915 O\n0.050899 0.644024 0.731085 O\n0.715897 0.195646 0.179827 O\n0.284103 0.804354 0.820173 O\n0.122446 0.978286 0.158091 O\n0.877554 0.021714 0.841909 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Mo",
"P",
"O"
],
"chemical_system": "Li-Mo-O-P",
"density": 3.436212296441604,
"density_atomic": 0.0739424175541299,
"volume": 622.1057076788904,
"volume_molar": 8.144365520090632,
"formula_full": "Li2 Mo6 P6 O32",
"formula_reduced": "LiMo3P3O16",
"formula_anonymous": "AB3C3D16",
"energy": -367.83044286,
"energy_per_atom": -7.996313975217391,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.63444286,
"band_gap": 1.6483,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.001997,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:54.117000Z",
"spacegroup": 2
},
{
"id": "mp-1227320",
"created_at": "2022-09-04T14:48:31.667074Z",
"structure_string": "Ca2 Ga1 Ag1\n1.0\n2.040304 -5.783044 0.000000\n2.040304 5.783044 0.000000\n0.000000 0.000000 4.565803\nCa Ga Ag\n2 1 1\ndirect\n0.355613 0.644387 0.000000 Ca\n0.646661 0.353339 0.500000 Ca\n0.931546 0.068454 0.500000 Ga\n0.066180 0.933820 0.000000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Ga",
"Ag"
],
"chemical_system": "Ag-Ca-Ga",
"density": 3.972322599933102,
"density_atomic": 0.0371245714392912,
"volume": 107.7453515265783,
"volume_molar": 16.221441828218385,
"formula_full": "Ca2 Ga1 Ag1",
"formula_reduced": "Ca2GaAg",
"formula_anonymous": "ABC2",
"energy": -11.2810158,
"energy_per_atom": -2.82025395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.2810158,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011233,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:00.121000Z",
"spacegroup": 38
}
]
}