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_stable&page=10172",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=10170",
"results": [
{
"id": "mp-26397",
"created_at": "2022-09-04T14:40:32.946255Z",
"structure_string": "Li4 Mn4 P8 O28\n1.0\n8.297331 0.000000 0.000000\n0.000000 6.899080 0.000000\n0.000000 3.212384 8.719697\nLi Mn P O\n4 4 8 28\ndirect\n0.432397 0.205728 0.918160 Li\n0.932397 0.794272 0.581840 Li\n0.067603 0.205728 0.418160 Li\n0.567603 0.794272 0.081840 Li\n0.066886 0.298923 0.823412 Mn\n0.566886 0.701077 0.676588 Mn\n0.433114 0.298923 0.323412 Mn\n0.933114 0.701077 0.176588 Mn\n0.723763 0.459198 0.472324 P\n0.223763 0.540802 0.027676 P\n0.736022 0.062067 0.759090 P\n0.236022 0.937933 0.740910 P\n0.276237 0.540802 0.527676 P\n0.776237 0.459198 0.972324 P\n0.263978 0.937933 0.240910 P\n0.763978 0.062067 0.259090 P\n0.581615 0.486442 0.359098 O\n0.885091 0.461605 0.393760 O\n0.775422 0.625284 0.049861 O\n0.275422 0.374716 0.450139 O\n0.418385 0.513558 0.640902 O\n0.114909 0.538395 0.606240 O\n0.224578 0.374716 0.950139 O\n0.724578 0.625284 0.549861 O\n0.614909 0.461605 0.893760 O\n0.918385 0.486442 0.859098 O\n0.314543 0.757213 0.398854 O\n0.757890 0.869577 0.207430 O\n0.093250 0.888020 0.199619 O\n0.387972 0.956833 0.119951 O\n0.185457 0.757213 0.898854 O\n0.742110 0.869577 0.707430 O\n0.887972 0.043167 0.380049 O\n0.406750 0.888020 0.699619 O\n0.593250 0.111980 0.300381 O\n0.112028 0.956833 0.619951 O\n0.257890 0.130423 0.292570 O\n0.814543 0.242787 0.101146 O\n0.612028 0.043167 0.880049 O\n0.906750 0.111980 0.800381 O\n0.242110 0.130423 0.792570 O\n0.685457 0.242787 0.601146 O\n0.081615 0.513558 0.140902 O\n0.385091 0.538395 0.106240 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.138073390700407,
"density_atomic": 0.08814987202758931,
"volume": 499.1499021828279,
"volume_molar": 6.831706752920955,
"formula_full": "Li4 Mn4 P8 O28",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -338.27045356,
"energy_per_atom": -7.687964853636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.36245356,
"band_gap": 0.9828,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0004377,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.783000Z",
"spacegroup": 14
},
{
"id": "mp-19480",
"created_at": "2022-09-04T14:40:32.952616Z",
"structure_string": "Sm4 Tl4 Mo8 O32\n1.0\n5.203197 0.000000 0.000000\n0.000000 8.262565 0.000000\n0.000000 0.000000 19.419947\nSm Tl Mo O\n4 4 8 32\ndirect\n0.500000 0.750000 0.504246 Sm\n0.000000 0.250000 0.995754 Sm\n0.500000 0.250000 0.495754 Sm\n0.000000 0.750000 0.004246 Sm\n0.000000 0.750000 0.773483 Tl\n0.500000 0.250000 0.726517 Tl\n0.000000 0.250000 0.226517 Tl\n0.500000 0.750000 0.273483 Tl\n0.479250 0.510288 0.900614 Mo\n0.979250 0.489712 0.599386 Mo\n0.020750 0.010288 0.599386 Mo\n0.520750 0.989712 0.900614 Mo\n0.520750 0.489712 0.099386 Mo\n0.020750 0.510288 0.400614 Mo\n0.979250 0.989712 0.400614 Mo\n0.479250 0.010288 0.099386 Mo\n0.599478 0.515652 0.815904 O\n0.099478 0.484348 0.684096 O\n0.900522 0.015652 0.684096 O\n0.400522 0.984348 0.815904 O\n0.400522 0.484348 0.184096 O\n0.900522 0.515652 0.315904 O\n0.099478 0.984348 0.315904 O\n0.599478 0.015652 0.184096 O\n0.750311 0.497875 0.963206 O\n0.250311 0.502125 0.536794 O\n0.749689 0.997875 0.536794 O\n0.249689 0.002125 0.963206 O\n0.249689 0.502125 0.036794 O\n0.749689 0.497875 0.463206 O\n0.250311 0.002125 0.463206 O\n0.750311 0.997875 0.036794 O\n0.272769 0.836783 0.094512 O\n0.772769 0.163217 0.405488 O\n0.227231 0.336783 0.405488 O\n0.727231 0.663217 0.094512 O\n0.727231 0.163217 0.905488 O\n0.227231 0.836783 0.594512 O\n0.772769 0.663217 0.594512 O\n0.272769 0.336783 0.905488 O\n0.262293 0.181347 0.090428 O\n0.762293 0.818653 0.409572 O\n0.237707 0.681347 0.409572 O\n0.737707 0.318653 0.090428 O\n0.737707 0.818653 0.909572 O\n0.237707 0.181347 0.590428 O\n0.762293 0.318653 0.590428 O\n0.262293 0.681347 0.909572 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Sm",
"Tl",
"Mo",
"O"
],
"chemical_system": "Mo-O-Sm-Tl",
"density": 5.367031409443342,
"density_atomic": 0.057492082334851695,
"volume": 834.8975728593919,
"volume_molar": 10.474730633211694,
"formula_full": "Sm4 Tl4 Mo8 O32",
"formula_reduced": "SmTl(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -387.2513145,
"energy_per_atom": -8.067735718749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.6513145,
"band_gap": 3.5068,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.898000Z",
"spacegroup": 60
},
{
"id": "mp-763785",
"created_at": "2022-09-04T14:40:32.954787Z",
"structure_string": "Li4 Mn8 O4 F12\n1.0\n-0.030588 -4.416690 -4.415992\n0.000207 4.511933 -4.511224\n9.094338 0.031238 0.030833\nLi Mn O F\n4 8 4 12\ndirect\n0.000885 0.964547 0.021197 Li\n0.499212 0.035446 0.228974 Li\n0.500684 0.535433 0.521179 Li\n0.999214 0.464486 0.728754 Li\n0.750004 0.500209 0.125104 Mn\n0.249764 0.000066 0.625141 Mn\n0.250170 0.500329 0.124609 Mn\n0.749844 0.000106 0.625155 Mn\n0.000241 0.256319 0.390847 Mn\n0.999794 0.756557 0.358820 Mn\n0.500587 0.243361 0.891159 Mn\n0.500041 0.743561 0.858984 Mn\n0.999239 0.703318 0.138537 O\n0.500919 0.296840 0.111277 O\n0.499079 0.796783 0.638797 O\n0.000656 0.203144 0.611189 O\n0.000665 0.236108 0.149840 F\n0.499349 0.763937 0.100172 F\n0.500465 0.263884 0.649973 F\n0.999155 0.736110 0.600176 F\n0.246077 0.000362 0.368222 F\n0.755106 0.001469 0.369855 F\n0.244848 0.501633 0.380060 F\n0.753763 0.500438 0.381660 F\n0.746152 0.499417 0.868322 F\n0.255213 0.498410 0.869971 F\n0.253901 0.999521 0.881759 F\n0.744976 0.998208 0.880267 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.478965568559734,
"density_atomic": 0.07726380556686303,
"volume": 362.39478232494235,
"volume_molar": 7.794258535179868,
"formula_full": "Li4 Mn8 O4 F12",
"formula_reduced": "LiMn2OF3",
"formula_anonymous": "ABC2D3",
"energy": -197.99622124,
"energy_per_atom": -7.0712936157142865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.36022124,
"band_gap": 1.4867,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.999102,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.172000Z",
"spacegroup": 62
},
{
"id": "mp-705911",
"created_at": "2022-09-04T14:40:32.956200Z",
"structure_string": "Mo4 H68 C20 N16 O16\n1.0\n10.994583 0.000000 0.000000\n-0.002125 11.022568 0.000000\n-0.000678 -0.005393 11.029437\nMo H C N O\n4 68 20 16 16\ndirect\n0.501591 0.498110 0.998316 Mo\n0.001634 0.001812 0.001468 Mo\n0.998324 0.502080 0.498335 Mo\n0.497601 0.998567 0.501710 Mo\n0.948228 0.455158 0.894065 H\n0.900961 0.303594 0.929054 H\n0.792914 0.429428 0.937026 H\n0.854813 0.367810 0.253917 H\n0.551725 0.544859 0.393953 H\n0.598907 0.696338 0.429082 H\n0.706997 0.570572 0.436982 H\n0.544725 0.393813 0.551901 H\n0.696578 0.428923 0.599106 H\n0.632256 0.754078 0.645290 H\n0.997314 0.270217 0.644856 H\n0.570413 0.436941 0.706768 H\n0.144759 0.502896 0.730371 H\n0.645142 0.632310 0.754084 H\n0.998668 0.163662 0.764093 H\n0.571037 0.099482 0.803331 H\n0.264121 0.500589 0.836713 H\n0.244541 0.158183 0.873706 H\n0.562354 0.207856 0.928834 H\n0.605647 0.052830 0.954787 H\n0.269988 0.644330 0.997770 H\n0.163148 0.763227 0.999743 H\n0.663395 0.735810 0.001354 H\n0.769839 0.855328 0.002856 H\n0.106459 0.448157 0.044907 H\n0.955305 0.606225 0.052013 H\n0.063185 0.293163 0.070646 H\n0.803334 0.571130 0.099011 H\n0.745517 0.354830 0.132332 H\n0.867668 0.245926 0.145086 H\n0.502184 0.729886 0.144507 H\n0.763843 0.999026 0.163142 H\n0.071202 0.401116 0.196286 H\n0.929525 0.563190 0.206720 H\n0.355490 0.497628 0.230163 H\n0.500141 0.836669 0.263174 H\n0.498869 0.336600 0.235903 H\n0.644387 0.997363 0.269707 H\n0.071104 0.062363 0.291719 H\n0.930058 0.899854 0.301147 H\n0.236574 0.500138 0.336838 H\n0.497228 0.230366 0.355251 H\n0.198078 0.072889 0.399842 H\n0.937521 0.790017 0.428254 H\n0.045723 0.105813 0.447771 H\n0.897686 0.946417 0.453958 H\n0.230101 0.355851 0.497482 H\n0.336997 0.236842 0.498850 H\n0.836502 0.264095 0.501567 H\n0.729817 0.144783 0.502964 H\n0.393545 0.551937 0.544800 H\n0.436602 0.706821 0.570595 H\n0.754365 0.645132 0.632433 H\n0.735847 0.001351 0.663509 H\n0.428794 0.599012 0.696358 H\n0.001100 0.663278 0.736521 H\n0.361755 0.143559 0.743620 H\n0.855304 0.002871 0.769962 H\n0.429873 0.936053 0.793664 H\n0.002567 0.769904 0.855587 H\n0.303977 0.927631 0.901571 H\n0.456569 0.891931 0.949103 H\n0.292660 0.070574 0.063564 H\n0.400799 0.196845 0.070628 H\n0.448013 0.045181 0.105897 H\n0.208431 0.928739 0.565266 H\n0.099569 0.803024 0.572102 H\n0.052391 0.955743 0.608047 H\n0.887230 0.399871 0.949799 C\n0.612673 0.600098 0.449836 C\n0.600088 0.449686 0.612732 C\n0.862054 0.138191 0.638074 C\n0.659199 0.659140 0.659216 C\n0.138694 0.638503 0.861942 C\n0.549819 0.113676 0.899300 C\n0.050500 0.387340 0.100099 C\n0.899822 0.550387 0.112695 C\n0.638086 0.861415 0.138466 C\n0.840719 0.340882 0.159070 C\n0.150001 0.841308 0.341689 C\n0.361386 0.362001 0.361319 C\n0.101675 0.051843 0.385830 C\n0.950717 0.883641 0.397119 C\n0.449422 0.612731 0.600148 C\n0.337090 0.146543 0.839525 C\n0.400714 0.947186 0.888061 C\n0.386774 0.100449 0.050405 C\n0.113922 0.899525 0.553340 C\n0.580306 0.580325 0.580357 N\n0.962643 0.191386 0.681776 N\n0.182181 0.537697 0.808273 N\n0.192144 0.682268 0.961867 N\n0.691614 0.818053 0.037667 N\n0.919622 0.419712 0.080316 N\n0.537896 0.807918 0.182259 N\n0.682331 0.961791 0.192001 N\n0.317700 0.462009 0.307922 N\n0.462266 0.308288 0.317767 N\n0.082853 0.920749 0.421467 N\n0.307797 0.317826 0.461567 N\n0.808754 0.181494 0.537362 N\n0.818292 0.037394 0.691337 N\n0.038121 0.691991 0.817755 N\n0.418882 0.079241 0.919646 N\n0.417856 0.456312 0.865383 O\n0.906220 0.906872 0.906453 O\n0.044969 0.134671 0.917231 O\n0.634709 0.582631 0.955483 O\n0.134810 0.918570 0.042350 O\n0.544747 0.365150 0.082559 O\n0.406663 0.593173 0.093194 O\n0.918217 0.044118 0.135567 O\n0.081223 0.544605 0.365439 O\n0.593312 0.093036 0.406935 O\n0.453983 0.866097 0.417849 O\n0.865447 0.417164 0.455816 O\n0.364602 0.082856 0.545468 O\n0.955032 0.635754 0.581779 O\n0.093317 0.406585 0.593050 O\n0.582426 0.955526 0.634100 O\n",
"nsites": 124,
"nelements": 5,
"elements": [
"Mo",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mo-N-O",
"density": 1.4567611829174427,
"density_atomic": 0.09276983664912453,
"volume": 1336.6413532557426,
"volume_molar": 6.491485786244327,
"formula_full": "Mo4 H68 C20 N16 O16",
"formula_reduced": "MoH17C5(NO)4",
"formula_anonymous": "AB4C4D5E17",
"energy": -734.36512149,
"energy_per_atom": -5.922299366854839,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -704.78912149,
"band_gap": 0.6504000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9771818,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.216000Z",
"spacegroup": 1
},
{
"id": "mp-1523221",
"created_at": "2022-09-04T14:40:32.959956Z",
"structure_string": "K4 Ba4 Gd4 W4 O24\n1.0\n8.503090 0.000000 0.000000\n0.000000 8.509872 0.000000\n0.000000 0.000000 8.516223\nK Ba Gd W O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.000000 -0.000000 K\n0.000000 0.500000 -0.000000 K\n0.500000 0.500000 -0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Gd\n0.250000 0.250000 0.750000 Gd\n0.250000 0.750000 0.250000 Gd\n0.750000 0.250000 0.250000 Gd\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.019260 0.233627 0.259778 O\n0.980740 0.766373 0.259778 O\n0.980740 0.233627 0.740222 O\n0.019260 0.766373 0.740222 O\n0.254164 0.019669 0.239187 O\n0.254164 0.980331 0.760813 O\n0.745836 0.980331 0.239187 O\n0.745836 0.019669 0.760813 O\n0.239595 0.260086 0.019911 O\n0.760405 0.260086 0.980089 O\n0.239595 0.739914 0.980089 O\n0.760405 0.739914 0.019911 O\n0.480740 0.266373 0.240222 O\n0.519260 0.733627 0.240222 O\n0.519260 0.266373 0.759778 O\n0.480740 0.733627 0.759778 O\n0.245836 0.480331 0.260813 O\n0.245836 0.519669 0.739187 O\n0.754164 0.519669 0.260813 O\n0.754164 0.480331 0.739187 O\n0.260405 0.239914 0.480089 O\n0.739595 0.239914 0.519911 O\n0.260405 0.760086 0.519911 O\n0.739595 0.760086 0.480089 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Ba",
"Gd",
"W",
"O"
],
"chemical_system": "Ba-Gd-K-O-W",
"density": 6.612795760559466,
"density_atomic": 0.06491023219440216,
"volume": 616.2356634344252,
"volume_molar": 9.277644766335232,
"formula_full": "K4 Ba4 Gd4 W4 O24",
"formula_reduced": "KBaGdWO6",
"formula_anonymous": "ABCDE6",
"energy": -356.58175074,
"energy_per_atom": -8.9145437685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.34175074,
"band_gap": 2.7759000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0000009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.447000Z",
"spacegroup": 48
},
{
"id": "mp-553962",
"created_at": "2022-09-04T14:40:32.963185Z",
"structure_string": "Rb8 Li4 Nb4 S16\n1.0\n7.188016 0.000000 0.000000\n1.265527 11.499125 0.000000\n0.487569 3.793884 11.448348\nRb Li Nb S\n8 4 4 16\ndirect\n0.263884 0.376079 0.276688 Rb\n0.736116 0.623921 0.723312 Rb\n0.752075 0.154610 0.857280 Rb\n0.751480 0.650377 0.349189 Rb\n0.247925 0.845390 0.142720 Rb\n0.684380 0.097280 0.249615 Rb\n0.315620 0.902720 0.750385 Rb\n0.248520 0.349623 0.650811 Rb\n0.176784 0.011303 0.415298 Li\n0.778210 0.478188 0.070939 Li\n0.823216 0.988697 0.584702 Li\n0.221790 0.521812 0.929061 Li\n0.217760 0.230829 0.014359 Nb\n0.782240 0.769171 0.985641 Nb\n0.775685 0.272614 0.485585 Nb\n0.224315 0.727386 0.514415 Nb\n0.761967 0.378788 0.289692 S\n0.252730 0.599730 0.402931 S\n0.747270 0.400270 0.597069 S\n0.947130 0.853457 0.467743 S\n0.238033 0.621212 0.710308 S\n0.545526 0.143753 0.531428 S\n0.031947 0.626315 0.059690 S\n0.732150 0.894638 0.099054 S\n0.531965 0.659927 0.994217 S\n0.968053 0.373685 0.940310 S\n0.052870 0.146543 0.532257 S\n0.170845 0.117522 0.205328 S\n0.454474 0.856247 0.468572 S\n0.267850 0.105362 0.900946 S\n0.468035 0.340073 0.005783 S\n0.829155 0.882478 0.794672 S\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Nb",
"S"
],
"chemical_system": "Li-Nb-Rb-S",
"density": 2.800993566986309,
"density_atomic": 0.033816863605169056,
"volume": 946.273444327009,
"volume_molar": 17.808099622460222,
"formula_full": "Rb8 Li4 Nb4 S16",
"formula_reduced": "Rb2LiNbS4",
"formula_anonymous": "ABC2D4",
"energy": -169.19457672,
"energy_per_atom": -5.2873305225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.14657672,
"band_gap": 2.1595,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029267,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.663000Z",
"spacegroup": 2
},
{
"id": "mp-1211694",
"created_at": "2022-09-04T14:40:32.964475Z",
"structure_string": "K2 As2 H4 O8\n1.0\n-3.841044 3.841044 -3.671075\n3.841044 -3.841044 -3.671075\n-3.841044 -3.841044 3.671075\nK As H O\n2 2 4 8\ndirect\n0.500000 0.500000 0.000000 K\n0.250000 0.750000 0.500000 K\n0.000000 0.000000 0.000000 As\n0.750000 0.250000 0.500000 As\n0.718899 0.625000 0.593899 H\n0.031101 0.125000 0.406101 H\n0.875000 0.281101 0.906101 H\n0.375000 0.968899 0.093899 H\n0.705683 0.772680 0.748733 O\n0.023946 0.956950 0.251267 O\n0.043050 0.294317 0.066997 O\n0.044317 0.293050 0.566997 O\n0.227320 0.976054 0.933003 O\n0.726054 0.477320 0.433003 O\n0.706950 0.273946 0.751267 O\n0.522680 0.955683 0.248733 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"K",
"As",
"H",
"O"
],
"chemical_system": "As-H-K-O",
"density": 2.759817190327396,
"density_atomic": 0.07385300480505476,
"volume": 216.64656762760322,
"volume_molar": 8.154225783901786,
"formula_full": "K2 As2 H4 O8",
"formula_reduced": "KAs(HO2)2",
"formula_anonymous": "ABC2D4",
"energy": -92.09257323,
"energy_per_atom": -5.755785826875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.59657323,
"band_gap": 4.3888,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.9e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.727000Z",
"spacegroup": 122
},
{
"id": "mp-1213558",
"created_at": "2022-09-04T14:40:32.965210Z",
"structure_string": "Eu4 Hf4 Mo14 O56\n1.0\n5.026109 10.629462 0.000000\n-5.026109 10.629462 0.000000\n0.000000 5.516543 13.013371\nEu Hf Mo O\n4 4 14 56\ndirect\n0.150276 0.125530 0.062963 Eu\n0.849724 0.874470 0.937037 Eu\n0.874470 0.849724 0.437037 Eu\n0.125530 0.150276 0.562963 Eu\n0.418676 0.349389 0.187901 Hf\n0.581324 0.650611 0.812099 Hf\n0.650611 0.581324 0.312099 Hf\n0.349389 0.418676 0.687901 Hf\n0.499927 0.987556 0.174920 Mo\n0.500073 0.012444 0.825080 Mo\n0.012444 0.500073 0.325080 Mo\n0.987556 0.499927 0.674920 Mo\n0.454837 0.230544 0.476387 Mo\n0.545163 0.769456 0.523613 Mo\n0.769456 0.545163 0.023613 Mo\n0.230544 0.454837 0.976387 Mo\n0.809644 0.069101 0.146950 Mo\n0.190356 0.930899 0.853050 Mo\n0.930899 0.190356 0.353050 Mo\n0.069101 0.809644 0.646950 Mo\n0.299237 0.700763 0.250000 Mo\n0.700763 0.299237 0.750000 Mo\n0.487524 0.126185 0.217697 O\n0.512476 0.873815 0.782303 O\n0.873815 0.512476 0.282303 O\n0.126185 0.487524 0.717697 O\n0.638073 0.075413 0.495392 O\n0.361927 0.924587 0.504608 O\n0.924587 0.361927 0.004608 O\n0.075413 0.638073 0.995392 O\n0.319333 0.058493 0.167352 O\n0.680667 0.941507 0.832648 O\n0.941507 0.680667 0.332648 O\n0.058493 0.319333 0.667352 O\n0.935768 0.026948 0.398081 O\n0.064232 0.973052 0.601919 O\n0.973052 0.064232 0.101919 O\n0.026948 0.935768 0.898081 O\n0.795987 0.999046 0.281412 O\n0.204013 0.000954 0.718588 O\n0.000954 0.204013 0.218588 O\n0.999046 0.795987 0.781412 O\n0.575217 0.805847 0.260828 O\n0.424783 0.194153 0.739172 O\n0.194153 0.424783 0.239172 O\n0.805847 0.575217 0.760828 O\n0.663555 0.828301 0.470707 O\n0.336445 0.171699 0.529293 O\n0.171699 0.336445 0.029293 O\n0.828301 0.663555 0.970707 O\n0.829249 0.948035 0.084601 O\n0.170751 0.051965 0.915399 O\n0.051965 0.170751 0.415399 O\n0.948035 0.829249 0.584601 O\n0.607869 0.962298 0.049617 O\n0.392131 0.037702 0.950383 O\n0.037702 0.392131 0.450383 O\n0.962298 0.607869 0.549617 O\n0.374476 0.390111 0.045383 O\n0.625524 0.609889 0.954617 O\n0.609889 0.625524 0.454617 O\n0.390111 0.374476 0.545383 O\n0.260962 0.863933 0.159206 O\n0.739038 0.136067 0.840794 O\n0.136067 0.739038 0.340794 O\n0.863933 0.260962 0.659206 O\n0.441403 0.638502 0.319199 O\n0.558597 0.361498 0.680801 O\n0.361498 0.558597 0.180801 O\n0.638502 0.441403 0.819199 O\n0.640354 0.263379 0.126380 O\n0.359646 0.736621 0.873620 O\n0.736621 0.359646 0.373620 O\n0.263379 0.640354 0.626380 O\n0.448897 0.302317 0.338826 O\n0.551103 0.697683 0.661174 O\n0.697683 0.551103 0.161174 O\n0.302317 0.448897 0.838826 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Eu",
"Hf",
"Mo",
"O"
],
"chemical_system": "Eu-Hf-Mo-O",
"density": 4.252565903998268,
"density_atomic": 0.056095963163137315,
"volume": 1390.4743871348057,
"volume_molar": 10.735426259616068,
"formula_full": "Eu4 Hf4 Mo14 O56",
"formula_reduced": "Eu2Hf2(MoO4)7",
"formula_anonymous": "A2B2C7D28",
"energy": -687.45403429,
"energy_per_atom": -8.813513260128206,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -604.15403429,
"band_gap": 0.3594,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0549002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.450000Z",
"spacegroup": 15
},
{
"id": "mp-1077889",
"created_at": "2022-09-04T14:40:32.966947Z",
"structure_string": "Ir2 C4\n1.0\n1.382765 3.381082 0.000000\n-1.382765 3.381082 0.000000\n0.000000 2.299808 7.491741\nIr C\n2 4\ndirect\n0.135292 0.135292 0.708273 Ir\n0.864708 0.864708 0.291727 Ir\n0.816638 0.816638 0.788405 C\n0.183362 0.183362 0.211595 C\n0.596414 0.596414 0.516287 C\n0.403586 0.403586 0.483713 C\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ir",
"C"
],
"chemical_system": "C-Ir",
"density": 10.251680907895926,
"density_atomic": 0.08565139051429653,
"volume": 70.05140213104313,
"volume_molar": 7.030990067808429,
"formula_full": "Ir2 C4",
"formula_reduced": "IrC2",
"formula_anonymous": "AB2",
"energy": -46.83217769,
"energy_per_atom": -7.805362948333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.83217769,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036465,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.990000Z",
"spacegroup": 12
},
{
"id": "mp-1102060",
"created_at": "2022-09-04T14:40:32.970136Z",
"structure_string": "Tm2 H4 Cl2 O4\n1.0\n0.000000 -3.548450 0.000000\n-5.956822 0.000000 1.674641\n-0.036994 0.000000 -6.634889\nTm H Cl O\n2 4 2 4\ndirect\n0.750000 0.718326 0.890959 Tm\n0.250000 0.281674 0.109041 Tm\n0.250000 0.873388 0.231179 H\n0.750000 0.126612 0.768821 H\n0.250000 0.357033 0.698234 H\n0.750000 0.642967 0.301766 H\n0.250000 0.770442 0.577970 Cl\n0.750000 0.229558 0.422030 Cl\n0.250000 0.894105 0.090375 O\n0.750000 0.105895 0.909625 O\n0.250000 0.452718 0.841192 O\n0.750000 0.547282 0.158808 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Tm",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-Tm",
"density": 5.636656809965548,
"density_atomic": 0.08543071719059529,
"volume": 140.46469928641812,
"volume_molar": 7.049151590949013,
"formula_full": "Tm2 H4 Cl2 O4",
"formula_reduced": "TmH2ClO2",
"formula_anonymous": "ABC2D2",
"energy": -75.24893311,
"energy_per_atom": -6.270744425833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.27293311,
"band_gap": 4.955399999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.482000Z",
"spacegroup": 11
},
{
"id": "mp-778074",
"created_at": "2022-09-04T14:40:34.345723Z",
"structure_string": "Mn7 Cr1 P12 O48\n1.0\n8.462509 0.000000 0.000000\n0.012907 8.496880 0.000000\n0.011353 0.006658 11.806634\nMn Cr P O\n7 1 12 48\ndirect\n0.033176 0.249742 0.618524 Mn\n0.465572 0.250977 0.381258 Mn\n0.965426 0.249503 0.118074 Mn\n0.534892 0.250554 0.882845 Mn\n0.465171 0.750670 0.118625 Mn\n0.033812 0.750622 0.882465 Mn\n0.965435 0.748752 0.382178 Mn\n0.532448 0.748513 0.619243 Cr\n0.750806 0.035390 0.499410 P\n0.249871 0.464541 0.000307 P\n0.749701 0.536128 0.000376 P\n0.248856 0.964876 0.499571 P\n0.608308 0.105843 0.145352 P\n0.891762 0.106502 0.855241 P\n0.391787 0.391943 0.645059 P\n0.107757 0.393082 0.354947 P\n0.892708 0.606556 0.645192 P\n0.607922 0.605835 0.355035 P\n0.390226 0.894812 0.855770 P\n0.108077 0.893644 0.145384 P\n0.357858 0.061517 0.423075 O\n0.142449 0.059240 0.579590 O\n0.099840 0.074920 0.159538 O\n0.401462 0.075207 0.839423 O\n0.839197 0.143481 0.583138 O\n0.657908 0.142901 0.418231 O\n0.560634 0.157506 0.026515 O\n0.939788 0.159202 0.973517 O\n0.778905 0.149750 0.175649 O\n0.721140 0.150946 0.824643 O\n0.486480 0.180806 0.226861 O\n0.013733 0.179768 0.772940 O\n0.986110 0.320476 0.272766 O\n0.514179 0.320900 0.727313 O\n0.220279 0.353125 0.675526 O\n0.278510 0.349501 0.323923 O\n0.438097 0.342455 0.525827 O\n0.059861 0.339736 0.473254 O\n0.159165 0.355048 0.082291 O\n0.340967 0.354717 0.918751 O\n0.897922 0.425708 0.660196 O\n0.602513 0.424631 0.343075 O\n0.858487 0.439583 0.077368 O\n0.641165 0.440039 0.922905 O\n0.358423 0.560983 0.077286 O\n0.141269 0.560484 0.922648 O\n0.408668 0.572677 0.658011 O\n0.099759 0.574148 0.341162 O\n0.659344 0.645368 0.082581 O\n0.839978 0.644870 0.917846 O\n0.939305 0.657777 0.526155 O\n0.560916 0.660320 0.473293 O\n0.777948 0.651650 0.324807 O\n0.721427 0.652965 0.672243 O\n0.484970 0.679200 0.273932 O\n0.011791 0.683475 0.726810 O\n0.986812 0.819661 0.227543 O\n0.508347 0.823740 0.769850 O\n0.278876 0.850066 0.175713 O\n0.220701 0.849084 0.824524 O\n0.441731 0.840362 0.972484 O\n0.060825 0.841495 0.026892 O\n0.345025 0.855664 0.577316 O\n0.160246 0.852617 0.419154 O\n0.899451 0.925216 0.841710 O\n0.599472 0.924872 0.160059 O\n0.860476 0.939633 0.422526 O\n0.643873 0.934013 0.574286 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Mn",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Mn-O-P",
"density": 3.083052075371774,
"density_atomic": 0.08009846322864574,
"volume": 848.9551142309689,
"volume_molar": 7.518422348265844,
"formula_full": "Mn7 Cr1 P12 O48",
"formula_reduced": "Mn7Cr(PO4)12",
"formula_anonymous": "AB7C12D48",
"energy": -525.73337829,
"energy_per_atom": -7.731373210147059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -479.08237829,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.3068157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.139000Z",
"spacegroup": 1
},
{
"id": "mp-1209876",
"created_at": "2022-09-04T14:40:34.347918Z",
"structure_string": "Nd2 Al20 Ru4\n1.0\n4.571810 -5.157979 0.000000\n4.571810 5.157979 0.000000\n0.000000 0.000000 9.209292\nNd Al Ru\n2 20 4\ndirect\n0.875440 0.124560 0.750000 Nd\n0.124560 0.875440 0.250000 Nd\n0.622967 0.377033 0.548480 Al\n0.377033 0.622967 0.451520 Al\n0.377033 0.622967 0.048480 Al\n0.622967 0.377033 0.951520 Al\n0.228600 0.228600 0.500000 Al\n0.771400 0.771400 0.500000 Al\n0.771400 0.771400 0.000000 Al\n0.228600 0.228600 0.000000 Al\n0.841452 0.158548 0.100405 Al\n0.158548 0.841452 0.899595 Al\n0.158548 0.841452 0.600405 Al\n0.841452 0.158548 0.399595 Al\n0.861772 0.587521 0.750000 Al\n0.138228 0.412479 0.250000 Al\n0.412479 0.138228 0.750000 Al\n0.587521 0.861772 0.250000 Al\n0.222896 0.481306 0.750000 Al\n0.777104 0.518694 0.250000 Al\n0.518694 0.777104 0.750000 Al\n0.481306 0.222896 0.250000 Al\n0.000000 0.500000 0.500000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Nd",
"Al",
"Ru"
],
"chemical_system": "Al-Nd-Ru",
"density": 4.7116710574592995,
"density_atomic": 0.059861744094507695,
"volume": 434.3341543632955,
"volume_molar": 10.06008236327436,
"formula_full": "Nd2 Al20 Ru4",
"formula_reduced": "Nd(Al5Ru)2",
"formula_anonymous": "AB2C10",
"energy": -135.03166517,
"energy_per_atom": -5.193525583461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.03166517,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001473,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.073000Z",
"spacegroup": 63
}
]
}