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=elements&page=11522",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=11520",
"results": [
{
"id": "mp-743959",
"created_at": "2022-09-04T14:45:22.320055Z",
"structure_string": "Mg21 Fe1 Si12 H3 O48\n1.0\n5.765183 0.000000 0.000000\n2.811440 7.227745 0.000000\n0.487261 0.716438 21.777830\nMg Fe Si H O\n21 1 12 3 48\ndirect\n0.324169 0.212838 0.659814 Mg\n0.968653 0.567025 0.762980 Mg\n0.886855 0.196031 0.430444 Mg\n0.883961 0.225180 0.722525 Mg\n0.404358 0.163913 0.961219 Mg\n0.360590 0.791773 0.397802 Mg\n0.056120 0.845005 0.044243 Mg\n0.327669 0.824599 0.913563 Mg\n0.744405 0.469532 0.618624 Mg\n0.483314 0.505011 0.994785 Mg\n0.635437 0.189894 0.084281 Mg\n0.912438 0.163536 0.960686 Mg\n0.723571 0.114936 0.578466 Mg\n0.169765 0.195068 0.835779 Mg\n0.799206 0.864501 0.676805 Mg\n0.163287 0.824559 0.265623 Mg\n0.571554 0.837774 0.039143 Mg\n0.161500 0.579274 0.603899 Mg\n0.981793 0.504691 0.212726 Mg\n0.498602 0.507263 0.499925 Mg\n0.649947 0.920685 0.199960 Mg\n0.162792 0.182788 0.302952 Fe\n0.776251 0.944168 0.854037 Si\n0.948406 0.583810 0.921110 Si\n0.135555 0.241057 0.528910 Si\n0.290485 0.904652 0.582884 Si\n0.598699 0.312771 0.831398 Si\n0.331568 0.825451 0.752539 Si\n0.429153 0.614059 0.152662 Si\n0.523712 0.425515 0.305682 Si\n0.967750 0.567160 0.467423 Si\n0.714774 0.033974 0.350323 Si\n0.168917 0.100435 0.151002 Si\n0.019322 0.427334 0.065725 Si\n0.319008 0.620293 0.822971 H\n0.591688 0.991717 0.451656 H\n0.645417 0.336818 0.193247 H\n0.247284 0.979111 0.992741 O\n0.668833 0.658490 0.954038 O\n0.490404 0.007519 0.882602 O\n0.085412 0.163426 0.602449 O\n0.706844 0.093930 0.793340 O\n0.064099 0.355400 0.915741 O\n0.886602 0.711105 0.851150 O\n0.019764 0.869745 0.603191 O\n0.813047 0.268217 0.514978 O\n0.109217 0.764574 0.726377 O\n0.317229 0.401490 0.804630 O\n0.154414 0.654657 0.952627 O\n0.990804 0.007384 0.883886 O\n0.398977 0.642706 0.321343 O\n0.120588 0.336244 0.451873 O\n0.638360 0.260067 0.659818 O\n0.284630 0.004421 0.510094 O\n0.362656 0.734181 0.825290 O\n0.230066 0.057507 0.749072 O\n0.591383 0.315182 0.907329 O\n0.297613 0.368559 0.273796 O\n0.167316 0.676187 0.192781 O\n0.690888 0.624436 0.437476 O\n0.436279 0.011273 0.350529 O\n0.515831 0.953081 0.619481 O\n0.363407 0.316736 0.553473 O\n0.822681 0.373548 0.799606 O\n0.616027 0.737728 0.726289 O\n0.393385 0.673832 0.079585 O\n0.796689 0.938496 0.279062 O\n0.550770 0.378532 0.155069 O\n0.747240 0.983317 0.430493 O\n0.605521 0.277337 0.364733 O\n0.925504 0.552213 0.543529 O\n0.025194 0.448827 0.676488 O\n0.959771 0.023454 0.128013 O\n0.822977 0.343737 0.035211 O\n0.800770 0.366319 0.268575 O\n0.630028 0.677118 0.189191 O\n0.439849 0.662975 0.578229 O\n0.022048 0.028517 0.356497 O\n0.063258 0.332464 0.140095 O\n0.907780 0.649781 0.070473 O\n0.236145 0.044726 0.225661 O\n0.181130 0.655870 0.452203 O\n0.451689 0.021946 0.121890 O\n0.303428 0.343971 0.035428 O\n0.724142 0.025235 0.010594 O\n",
"nsites": 85,
"nelements": 5,
"elements": [
"Mg",
"Fe",
"Si",
"H",
"O"
],
"chemical_system": "Fe-H-Mg-O-Si",
"density": 3.063686585042321,
"density_atomic": 0.09366738657473032,
"volume": 907.4663349573093,
"volume_molar": 6.429282357734382,
"formula_full": "Mg21 Fe1 Si12 H3 O48",
"formula_reduced": "Mg21FeSi12(HO16)3",
"formula_anonymous": "AB3C12D21E48",
"energy": -601.04487607,
"energy_per_atom": -7.071116189058824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -565.81287607,
"band_gap": 1.6845999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0010248,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.175000Z",
"spacegroup": 1
},
{
"id": "mp-1233773",
"created_at": "2022-09-04T14:41:21.243672Z",
"structure_string": "Mg1 Fe4 Si2 Sn7 O16\n1.0\n6.953197 -0.011827 0.050493\n-3.486842 6.020460 -0.044826\n0.058211 -0.024893 10.634596\nMg Fe Si Sn O\n1 4 2 7 16\ndirect\n0.251253 0.752426 0.035476 Mg\n0.501282 0.004680 0.500681 Fe\n0.008251 0.992533 0.001252 Fe\n0.995268 0.498322 0.500709 Fe\n0.498496 0.501028 0.505932 Fe\n0.342444 0.659984 0.261671 Si\n0.660123 0.337550 0.737621 Si\n0.156476 0.329159 0.804642 Sn\n0.997318 0.002107 0.500709 Sn\n0.150495 0.846363 0.786315 Sn\n0.670772 0.842285 0.804843 Sn\n0.328808 0.168625 0.206426 Sn\n0.844258 0.157714 0.195391 Sn\n0.832259 0.670862 0.206437 Sn\n0.464818 0.899317 0.186317 O\n0.469917 0.529520 0.215833 O\n0.322763 0.675817 0.865004 O\n0.528739 0.079443 0.786876 O\n0.102192 0.539895 0.187372 O\n0.845305 0.155846 0.397626 O\n0.919078 0.469179 0.785602 O\n0.151995 0.320484 0.599733 O\n0.529236 0.469423 0.782290 O\n0.661589 0.334080 0.580738 O\n0.843501 0.684212 0.405668 O\n0.674099 0.326348 0.191216 O\n0.314055 0.156509 0.405545 O\n0.334713 0.670462 0.414295 O\n0.160448 0.837539 0.590488 O\n0.680790 0.847546 0.600153 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Mg",
"Fe",
"Si",
"Sn",
"O"
],
"chemical_system": "Fe-Mg-O-Si-Sn",
"density": 5.193167000056769,
"density_atomic": 0.06745818357190009,
"volume": 444.7199496266394,
"volume_molar": 8.927220451439107,
"formula_full": "Mg1 Fe4 Si2 Sn7 O16",
"formula_reduced": "MgFe4Si2Sn7O16",
"formula_anonymous": "AB2C4D7E16",
"energy": -209.38270784,
"energy_per_atom": -6.979423594666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.36670784,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9983827,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.026000Z",
"spacegroup": 8
},
{
"id": "mp-1233123",
"created_at": "2022-09-04T14:42:22.194531Z",
"structure_string": "Mg1 Fe4 Si2 Sn7 O16\n1.0\n7.037497 0.012454 -0.009275\n-3.507546 6.093497 0.006489\n-0.012510 0.002434 10.028446\nMg Fe Si Sn O\n1 4 2 7 16\ndirect\n0.000002 0.500054 0.000002 Mg\n0.500039 0.999984 0.500045 Fe\n0.000005 0.000035 0.000007 Fe\n0.000031 0.499952 0.500010 Fe\n0.499986 0.499933 0.499974 Fe\n0.338324 0.668434 0.253641 Si\n0.661680 0.331585 0.746351 Si\n0.180928 0.318912 0.808771 Sn\n0.999972 0.999954 0.499986 Sn\n0.179936 0.861927 0.808202 Sn\n0.661899 0.831345 0.824019 Sn\n0.338100 0.168658 0.175991 Sn\n0.820063 0.138106 0.191789 Sn\n0.819053 0.681098 0.191221 Sn\n0.469781 0.927604 0.209987 O\n0.468360 0.540516 0.207083 O\n0.314016 0.657384 0.860497 O\n0.530221 0.072411 0.790018 O\n0.095968 0.548995 0.187013 O\n0.842251 0.157252 0.400143 O\n0.904048 0.451053 0.812994 O\n0.159755 0.313713 0.600381 O\n0.531626 0.459505 0.792889 O\n0.675284 0.340355 0.581487 O\n0.840204 0.686236 0.399614 O\n0.685980 0.342637 0.139504 O\n0.307384 0.150571 0.391270 O\n0.324752 0.659623 0.418520 O\n0.157748 0.842717 0.599854 O\n0.692604 0.849454 0.608738 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Mg",
"Fe",
"Si",
"Sn",
"O"
],
"chemical_system": "Fe-Mg-O-Si-Sn",
"density": 5.364867632137831,
"density_atomic": 0.06968853987629181,
"volume": 430.48684982143044,
"volume_molar": 8.641508016512118,
"formula_full": "Mg1 Fe4 Si2 Sn7 O16",
"formula_reduced": "MgFe4Si2Sn7O16",
"formula_anonymous": "AB2C4D7E16",
"energy": -209.2951609,
"energy_per_atom": -6.976505363333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.2791609,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0021224,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.552000Z",
"spacegroup": 12
},
{
"id": "mp-1233483",
"created_at": "2022-09-04T14:48:17.832472Z",
"structure_string": "Mg1 Ga4 P6 H6 O18\n1.0\n8.493994 -0.235420 0.000000\n-4.447272 7.640363 0.000000\n0.000000 0.000000 7.081763\nMg Ga P H O\n1 4 6 6 18\ndirect\n0.327944 0.382155 0.750000 Mg\n0.342179 0.696577 0.570596 Ga\n0.670918 0.338290 0.047227 Ga\n0.670918 0.338290 0.452773 Ga\n0.342179 0.696577 0.929404 Ga\n0.859778 0.191949 0.750000 P\n0.621345 0.979482 0.250000 P\n0.352605 0.404414 0.250000 P\n0.752359 0.639986 0.750000 P\n0.359647 0.089269 0.750000 P\n0.041302 0.658070 0.250000 P\n0.886388 0.822795 0.750000 H\n0.969558 0.769025 0.250000 H\n0.814281 0.061168 0.250000 H\n0.165861 0.006665 0.750000 H\n0.753107 0.005962 0.750000 H\n0.212275 0.223346 0.250000 H\n0.061526 0.243687 0.750000 O\n0.580018 0.134769 0.250000 O\n0.542052 0.412477 0.250000 O\n0.560894 0.616470 0.750000 O\n0.154173 0.701062 0.068258 O\n0.423528 0.219837 0.577679 O\n0.785030 0.565701 0.568884 O\n0.327599 0.481252 0.064347 O\n0.553661 0.868950 0.068847 O\n0.809119 0.254009 0.569722 O\n0.809119 0.254009 0.930278 O\n0.553661 0.868950 0.431153 O\n0.327599 0.481252 0.435653 O\n0.785030 0.565701 0.931116 O\n0.423528 0.219837 0.922321 O\n0.154173 0.701062 0.431742 O\n0.873354 0.459879 0.250000 O\n0.416622 0.955409 0.750000 O\n",
"nsites": 35,
"nelements": 5,
"elements": [
"Mg",
"Ga",
"P",
"H",
"O"
],
"chemical_system": "Ga-H-Mg-O-P",
"density": 2.875738875639055,
"density_atomic": 0.07740415128773605,
"volume": 452.17213053462444,
"volume_molar": 7.78012633665315,
"formula_full": "Mg1 Ga4 P6 H6 O18",
"formula_reduced": "MgGa4P6(HO3)6",
"formula_anonymous": "AB4C6D6E18",
"energy": -226.86909198,
"energy_per_atom": -6.4819740565714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.42909198,
"band_gap": 3.8746,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0710799,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:58.281000Z",
"spacegroup": 6
},
{
"id": "mp-1233440",
"created_at": "2022-09-04T14:48:11.020105Z",
"structure_string": "Mg1 Ga4 P6 H6 O18\n1.0\n8.510198 0.000000 -0.000000\n-4.255098 7.370047 -0.000000\n-0.000000 0.000000 8.101572\nMg Ga P H O\n1 4 6 6 18\ndirect\n0.333333 0.666667 0.750000 Mg\n0.333333 0.666667 0.450318 Ga\n0.666667 0.333333 0.037098 Ga\n0.666667 0.333333 0.462902 Ga\n0.333333 0.666667 0.049682 Ga\n0.913039 0.288096 0.750000 P\n0.649496 0.980379 0.250000 P\n0.330882 0.350504 0.250000 P\n0.711904 0.624942 0.750000 P\n0.375058 0.086961 0.750000 P\n0.019621 0.669118 0.250000 P\n0.849449 0.808358 0.750000 H\n0.952614 0.790441 0.250000 H\n0.837826 0.047386 0.250000 H\n0.191642 0.041091 0.750000 H\n0.958909 0.150551 0.750000 H\n0.209559 0.162174 0.250000 H\n0.085813 0.472028 0.750000 O\n0.616754 0.143760 0.250000 O\n0.527007 0.383246 0.250000 O\n0.527972 0.613785 0.750000 O\n0.140003 0.712231 0.095487 O\n0.446825 0.195050 0.586116 O\n0.748225 0.553175 0.586116 O\n0.287769 0.427773 0.095487 O\n0.572227 0.859997 0.095487 O\n0.804950 0.251775 0.586116 O\n0.804950 0.251775 0.913884 O\n0.572227 0.859997 0.404513 O\n0.287769 0.427773 0.404513 O\n0.748225 0.553175 0.913884 O\n0.446825 0.195050 0.913884 O\n0.140003 0.712231 0.404513 O\n0.856240 0.472993 0.250000 O\n0.386215 0.914187 0.750000 O\n",
"nsites": 35,
"nelements": 5,
"elements": [
"Mg",
"Ga",
"P",
"H",
"O"
],
"chemical_system": "Ga-H-Mg-O-P",
"density": 2.559022012645303,
"density_atomic": 0.06887931609278194,
"volume": 508.1351265575029,
"volume_molar": 8.74303216351342,
"formula_full": "Mg1 Ga4 P6 H6 O18",
"formula_reduced": "MgGa4P6(HO3)6",
"formula_anonymous": "AB4C6D6E18",
"energy": -222.2561771,
"energy_per_atom": -6.350176488571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.8161771,
"band_gap": 0.3248999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.759000Z",
"spacegroup": 174
},
{
"id": "mp-1234872",
"created_at": "2022-09-04T14:47:55.565316Z",
"structure_string": "Mg1 Ga4 P6 H6 O18\n1.0\n8.669636 0.000000 0.000000\n-4.334818 7.508125 0.000000\n0.000000 0.000000 7.483622\nMg Ga P H O\n1 4 6 6 18\ndirect\n0.666667 0.333333 0.750000 Mg\n0.333333 0.666667 0.538855 Ga\n0.666667 0.333333 0.097084 Ga\n0.666667 0.333333 0.402916 Ga\n0.333333 0.666667 0.961145 Ga\n0.972971 0.358933 0.750000 P\n0.640070 0.899710 0.250000 P\n0.259639 0.359930 0.250000 P\n0.641067 0.614038 0.750000 P\n0.385962 0.027029 0.750000 P\n0.100290 0.740361 0.250000 P\n0.772907 0.794439 0.750000 H\n0.077342 0.890126 0.250000 H\n0.812784 0.922658 0.250000 H\n0.205561 0.978467 0.750000 H\n0.021533 0.227093 0.750000 H\n0.109874 0.187216 0.250000 H\n0.141956 0.544263 0.750000 O\n0.652395 0.081484 0.250000 O\n0.429089 0.347605 0.250000 O\n0.455737 0.597693 0.750000 O\n0.207846 0.765868 0.076030 O\n0.477635 0.147706 0.585497 O\n0.670071 0.522365 0.585497 O\n0.234132 0.441978 0.076030 O\n0.558022 0.792154 0.076030 O\n0.852294 0.329929 0.585497 O\n0.852294 0.329929 0.914503 O\n0.558022 0.792154 0.423970 O\n0.234132 0.441978 0.423970 O\n0.670071 0.522365 0.914503 O\n0.477635 0.147706 0.914503 O\n0.207846 0.765868 0.423970 O\n0.918516 0.570911 0.250000 O\n0.402307 0.858044 0.750000 O\n",
"nsites": 35,
"nelements": 5,
"elements": [
"Mg",
"Ga",
"P",
"H",
"O"
],
"chemical_system": "Ga-H-Mg-O-P",
"density": 2.6693716179202918,
"density_atomic": 0.07184951537394896,
"volume": 487.12924252639044,
"volume_molar": 8.38160247658886,
"formula_full": "Mg1 Ga4 P6 H6 O18",
"formula_reduced": "MgGa4P6(HO3)6",
"formula_anonymous": "AB4C6D6E18",
"energy": -222.80141699,
"energy_per_atom": -6.365754771142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.43541699,
"band_gap": 2.4127,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.011000Z",
"spacegroup": 174
},
{
"id": "mp-541747",
"created_at": "2022-09-04T14:39:39.486335Z",
"structure_string": "Mg2 Ge2 H24 O12 F12\n1.0\n9.741860 0.000000 0.000000\n0.000000 6.676953 0.000000\n0.000000 1.531125 8.423745\nMg Ge H O F\n2 2 24 12 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n0.771718 0.249590 0.966138 H\n0.271718 0.750410 0.533862 H\n0.228282 0.750410 0.033862 H\n0.728282 0.249590 0.466138 H\n0.889329 0.363650 0.856486 H\n0.389329 0.636350 0.643514 H\n0.110671 0.636350 0.143514 H\n0.610671 0.363650 0.356486 H\n0.226589 0.255903 0.972161 H\n0.726589 0.744097 0.527839 H\n0.773411 0.744097 0.027839 H\n0.273411 0.255903 0.472161 H\n0.169786 0.252309 0.798978 H\n0.669786 0.747691 0.701022 H\n0.830214 0.747691 0.201022 H\n0.330214 0.252309 0.298978 H\n0.940760 0.036184 0.682466 H\n0.440760 0.963816 0.817534 H\n0.059240 0.963816 0.317534 H\n0.559240 0.036184 0.182466 H\n0.971870 0.801248 0.741121 H\n0.471870 0.198752 0.758879 H\n0.028130 0.198752 0.258879 H\n0.528130 0.801248 0.241121 H\n0.870264 0.249014 0.942652 O\n0.370264 0.750986 0.557348 O\n0.129736 0.750986 0.057348 O\n0.629736 0.249014 0.442652 O\n0.165019 0.183769 0.910243 O\n0.665019 0.816231 0.589757 O\n0.834981 0.816231 0.089757 O\n0.334981 0.183769 0.410243 O\n0.969025 0.934452 0.774052 O\n0.469025 0.065548 0.725948 O\n0.030975 0.065548 0.225948 O\n0.530975 0.934452 0.274052 O\n0.944718 0.550294 0.694512 F\n0.444718 0.449706 0.805488 F\n0.055282 0.449706 0.305488 F\n0.555282 0.550294 0.194512 F\n0.904565 0.258869 0.532628 F\n0.404565 0.741131 0.967372 F\n0.095435 0.741131 0.467372 F\n0.595435 0.258869 0.032628 F\n0.153297 0.366857 0.591643 F\n0.653297 0.633143 0.908357 F\n0.846703 0.633143 0.408357 F\n0.346703 0.366857 0.091643 F\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Mg",
"Ge",
"H",
"O",
"F"
],
"chemical_system": "F-Ge-H-Mg-O",
"density": 1.9336650751897182,
"density_atomic": 0.09490256024223324,
"volume": 547.930423239089,
"volume_molar": 6.345604106600326,
"formula_full": "Mg2 Ge2 H24 O12 F12",
"formula_reduced": "MgGeH12(OF)6",
"formula_anonymous": "ABC6D6E12",
"energy": -273.43081155,
"energy_per_atom": -5.2582848375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.64281155,
"band_gap": 4.5983,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004062,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.199000Z",
"spacegroup": 14
},
{
"id": "mp-1234392",
"created_at": "2022-09-04T14:42:03.721966Z",
"structure_string": "Mg1 H20 Br4 N4 O4\n1.0\n6.853522 -0.450158 -3.220354\n-0.441229 7.525411 0.188451\n-0.140903 0.214364 8.870235\nMg H Br N O\n1 20 4 4 4\ndirect\n0.905289 0.151194 0.935079 Mg\n0.259007 0.091252 0.585785 H\n0.733912 0.354643 0.069424 H\n0.704315 0.908959 0.351912 H\n0.318077 0.595426 0.916988 H\n0.211771 0.893349 0.490901 H\n0.663213 0.624489 0.996846 H\n0.756392 0.110490 0.445042 H\n0.336990 0.375597 0.976379 H\n0.189056 0.907655 0.666551 H\n0.612246 0.559249 0.157676 H\n0.960854 0.003289 0.456659 H\n0.385166 0.445912 0.811248 H\n0.241204 0.871382 0.971602 H\n0.673194 0.585304 0.442831 H\n0.779115 0.093906 0.267491 H\n0.304024 0.434805 0.538581 H\n0.053450 0.744902 0.867159 H\n0.458124 0.632575 0.331023 H\n0.960127 0.343747 0.180580 H\n0.514876 0.370742 0.644161 H\n0.147286 0.591332 0.310915 Br\n0.721108 0.856457 0.819821 Br\n0.847346 0.355955 0.686010 Br\n0.269584 0.131050 0.115211 Br\n0.396880 0.484358 0.929719 N\n0.794247 0.029155 0.376907 N\n0.604436 0.517658 0.044523 N\n0.168447 0.972478 0.556385 N\n0.191977 0.774035 0.887414 O\n0.595539 0.650494 0.341323 O\n0.840383 0.265802 0.101584 O\n0.382363 0.364949 0.640330 O\n",
"nsites": 33,
"nelements": 5,
"elements": [
"Mg",
"H",
"Br",
"N",
"O"
],
"chemical_system": "Br-H-Mg-N-O",
"density": 1.7771038602490516,
"density_atomic": 0.07295226867345883,
"volume": 452.3505656515095,
"volume_molar": 8.254905391572763,
"formula_full": "Mg1 H20 Br4 N4 O4",
"formula_reduced": "MgH20Br4(NO)4",
"formula_anonymous": "AB4C4D4E20",
"energy": -159.6035361,
"energy_per_atom": -4.836470790909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.2755361,
"band_gap": 4.1119,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.890000Z",
"spacegroup": 1
},
{
"id": "mp-1233765",
"created_at": "2022-09-04T14:44:58.489049Z",
"structure_string": "Mg1 H20 Br4 N4 O4\n1.0\n6.414705 -0.491417 -3.061200\n-0.417055 7.557357 0.297029\n-0.048960 0.331441 8.565212\nMg H Br N O\n1 20 4 4 4\ndirect\n0.559598 0.059964 0.532101 Mg\n0.217758 0.129282 0.551081 H\n0.678389 0.399412 0.060044 H\n0.724584 0.847037 0.402229 H\n0.316404 0.607803 0.948921 H\n0.176183 0.925572 0.465787 H\n0.668321 0.621596 0.990103 H\n0.908379 0.000579 0.522824 H\n0.328741 0.383707 0.017397 H\n0.291690 0.950574 0.679236 H\n0.637007 0.556598 0.179431 H\n0.747221 0.052304 0.322263 H\n0.348068 0.451985 0.820960 H\n0.276996 0.890944 0.012681 H\n0.676873 0.527214 0.446155 H\n0.744344 0.111578 0.007389 H\n0.260697 0.480220 0.541367 H\n0.070023 0.797697 0.879301 H\n0.462048 0.606764 0.330318 H\n0.939690 0.224129 0.136817 H\n0.476139 0.401477 0.655157 H\n0.135188 0.632986 0.300687 Br\n0.728616 0.851032 0.823216 Br\n0.793629 0.346401 0.680610 Br\n0.301521 0.155210 0.194347 Br\n0.382881 0.487983 0.952964 N\n0.756134 0.980734 0.431814 N\n0.609332 0.518420 0.051730 N\n0.277017 0.010160 0.563354 N\n0.223506 0.808935 0.914790 O\n0.609659 0.608201 0.345137 O\n0.786533 0.200295 0.098440 O\n0.331832 0.400984 0.645255 O\n",
"nsites": 33,
"nelements": 5,
"elements": [
"Mg",
"H",
"Br",
"N",
"O"
],
"chemical_system": "Br-H-Mg-N-O",
"density": 1.9505022866071309,
"density_atomic": 0.08007048436708564,
"volume": 412.13688490643403,
"volume_molar": 7.521049494831712,
"formula_full": "Mg1 H20 Br4 N4 O4",
"formula_reduced": "MgH20Br4(NO)4",
"formula_anonymous": "AB4C4D4E20",
"energy": -159.08825343,
"energy_per_atom": -4.820856164545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.76025343,
"band_gap": 3.91,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.894000Z",
"spacegroup": 1
},
{
"id": "mp-605684",
"created_at": "2022-09-04T14:43:07.404981Z",
"structure_string": "Mg12 H52 C36 N4 O52\n1.0\n10.079335 0.000000 0.000000\n0.000000 11.565187 0.000000\n0.000000 11.189716 14.854977\nMg H C N O\n12 52 36 4 52\ndirect\n0.921234 0.380394 0.864339 Mg\n0.578766 0.380394 0.364339 Mg\n0.078766 0.619606 0.135661 Mg\n0.421234 0.619606 0.635661 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.611820 0.428610 0.809783 Mg\n0.888180 0.428610 0.309783 Mg\n0.388180 0.571390 0.190217 Mg\n0.111820 0.571390 0.690217 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.040541 0.799242 0.729534 H\n0.459459 0.799242 0.229534 H\n0.959459 0.200758 0.270466 H\n0.540541 0.200758 0.770466 H\n0.607277 0.480621 0.957703 H\n0.892723 0.480621 0.457703 H\n0.392723 0.519379 0.042297 H\n0.107277 0.519379 0.542297 H\n0.712347 0.007194 0.977516 H\n0.787653 0.007194 0.477516 H\n0.287653 0.992806 0.022484 H\n0.212347 0.992806 0.522484 H\n0.248397 0.471491 0.877341 H\n0.251603 0.471491 0.377341 H\n0.751603 0.528509 0.122659 H\n0.748397 0.528509 0.622659 H\n0.161440 0.235485 0.076714 H\n0.338560 0.235485 0.576714 H\n0.838560 0.764515 0.923286 H\n0.661440 0.764515 0.423286 H\n0.217816 0.257484 0.771631 H\n0.282184 0.257484 0.271631 H\n0.782184 0.742516 0.228369 H\n0.717816 0.742516 0.728369 H\n0.884221 0.024538 0.607188 H\n0.615779 0.024538 0.107188 H\n0.115779 0.975462 0.392812 H\n0.384221 0.975462 0.892812 H\n0.789183 0.964212 0.705580 H\n0.710817 0.964212 0.205580 H\n0.210817 0.035788 0.294420 H\n0.289183 0.035788 0.794420 H\n0.749809 0.131222 0.600747 H\n0.750191 0.131222 0.100747 H\n0.250191 0.868778 0.399253 H\n0.249809 0.868778 0.899253 H\n0.945983 0.248594 0.715313 H\n0.554017 0.248594 0.215313 H\n0.054017 0.751406 0.284687 H\n0.445983 0.751406 0.784687 H\n0.780733 0.244221 0.681337 H\n0.719267 0.244221 0.181337 H\n0.219267 0.755779 0.318663 H\n0.280733 0.755779 0.818663 H\n0.848713 0.087526 0.783604 H\n0.651287 0.087526 0.283604 H\n0.151287 0.912474 0.216396 H\n0.348713 0.912474 0.716396 H\n0.076642 0.112593 0.598616 H\n0.423358 0.112593 0.098616 H\n0.923358 0.887407 0.401384 H\n0.576642 0.887407 0.901384 H\n0.017237 0.689872 0.791308 C\n0.482763 0.689872 0.291308 C\n0.982763 0.310128 0.208692 C\n0.517237 0.310128 0.708692 C\n0.714188 0.470624 0.949214 C\n0.785812 0.470624 0.449214 C\n0.285812 0.529376 0.050786 C\n0.214188 0.529376 0.550786 C\n0.728915 0.125297 0.936054 C\n0.771085 0.125297 0.436054 C\n0.271085 0.874703 0.063946 C\n0.228915 0.874703 0.563946 C\n0.329496 0.486444 0.832383 C\n0.170504 0.486444 0.332383 C\n0.670504 0.513556 0.167617 C\n0.829496 0.513556 0.667617 C\n0.095470 0.227023 0.032500 C\n0.404530 0.227023 0.532500 C\n0.904530 0.772977 0.967500 C\n0.595470 0.772977 0.467500 C\n0.140216 0.236673 0.820133 C\n0.359784 0.236673 0.320133 C\n0.859784 0.763327 0.179867 C\n0.640216 0.763327 0.679867 C\n0.832102 0.059328 0.643014 C\n0.667898 0.059328 0.143014 C\n0.167898 0.940672 0.356986 C\n0.332102 0.940672 0.856986 C\n0.871636 0.180964 0.714067 C\n0.628364 0.180964 0.214067 C\n0.128364 0.819036 0.285933 C\n0.371636 0.819036 0.785933 C\n0.052952 0.153464 0.638113 C\n0.447048 0.153464 0.138113 C\n0.947048 0.846536 0.361887 C\n0.552952 0.846536 0.861887 C\n0.924098 0.133452 0.662954 N\n0.575902 0.133452 0.162954 N\n0.075902 0.866548 0.337046 N\n0.424098 0.866548 0.837046 N\n0.006934 0.589192 0.781369 O\n0.493066 0.589192 0.281369 O\n0.993066 0.410808 0.218631 O\n0.506934 0.410808 0.718631 O\n0.003836 0.673530 0.863717 O\n0.496164 0.673530 0.363717 O\n0.996164 0.326470 0.136283 O\n0.503836 0.326470 0.636283 O\n0.743575 0.450323 0.889853 O\n0.756425 0.450323 0.389853 O\n0.256425 0.549677 0.110147 O\n0.243575 0.549677 0.610147 O\n0.795705 0.478241 0.996933 O\n0.704295 0.478241 0.496933 O\n0.204295 0.521759 0.003067 O\n0.295705 0.521759 0.503067 O\n0.849324 0.165730 0.932516 O\n0.650676 0.165730 0.432516 O\n0.150676 0.834270 0.067484 O\n0.349324 0.834270 0.567484 O\n0.630719 0.207022 0.897143 O\n0.869281 0.207022 0.397143 O\n0.369281 0.792978 0.102857 O\n0.130719 0.792978 0.602857 O\n0.800158 0.445642 0.751295 O\n0.699842 0.445642 0.251295 O\n0.199842 0.554358 0.248705 O\n0.300158 0.554358 0.748705 O\n0.441658 0.436833 0.866859 O\n0.058342 0.436833 0.366859 O\n0.558342 0.563167 0.133141 O\n0.941658 0.563167 0.633141 O\n0.025272 0.340198 0.974981 O\n0.474728 0.340198 0.474981 O\n0.974728 0.659802 0.025019 O\n0.525272 0.659802 0.525019 O\n0.095163 0.110938 0.040931 O\n0.404837 0.110938 0.540931 O\n0.904837 0.889062 0.959069 O\n0.595163 0.889062 0.459069 O\n0.079291 0.349420 0.802334 O\n0.420709 0.349420 0.302334 O\n0.920709 0.650580 0.197666 O\n0.579291 0.650580 0.697666 O\n0.118300 0.108829 0.886126 O\n0.381700 0.108829 0.386126 O\n0.881700 0.891171 0.113874 O\n0.618300 0.891171 0.613874 O\n0.138453 0.210823 0.655379 O\n0.361547 0.210823 0.155379 O\n0.861547 0.789177 0.344621 O\n0.638453 0.789177 0.844621 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Mg",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mg-N-O",
"density": 1.5961154015220074,
"density_atomic": 0.09008823440473399,
"volume": 1731.635668417567,
"volume_molar": 6.684713936055946,
"formula_full": "Mg12 H52 C36 N4 O52",
"formula_reduced": "Mg3H13C9NO13",
"formula_anonymous": "AB3C9D13E13",
"energy": -1015.81624213,
"energy_per_atom": -6.51164257775641,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -978.64824213,
"band_gap": 4.0947,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.73e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.865000Z",
"spacegroup": 14
},
{
"id": "mp-1198574",
"created_at": "2022-09-04T14:48:16.544591Z",
"structure_string": "Mg4 H32 C12 N8 O24\n1.0\n7.433683 0.000000 0.000000\n0.000000 8.049966 0.000000\n0.000000 0.000000 14.048811\nMg H C N O\n4 32 12 8 24\ndirect\n0.241911 0.779090 0.665133 Mg\n0.741911 0.720910 0.334867 Mg\n0.758089 0.279090 0.834867 Mg\n0.258089 0.220910 0.165133 Mg\n0.528790 0.066728 0.692920 H\n0.028790 0.433272 0.307080 H\n0.471210 0.566728 0.807080 H\n0.971210 0.933272 0.192920 H\n0.009096 0.488001 0.716331 H\n0.509096 0.011999 0.283669 H\n0.990904 0.988001 0.783669 H\n0.490904 0.511999 0.216331 H\n0.517927 0.673865 0.517324 H\n0.017927 0.826135 0.482676 H\n0.482073 0.173865 0.982676 H\n0.982073 0.326135 0.017324 H\n0.218068 0.940306 0.979076 H\n0.718068 0.559694 0.020924 H\n0.781932 0.440306 0.520924 H\n0.281932 0.059694 0.479076 H\n0.210799 0.781823 0.896857 H\n0.710799 0.718177 0.103143 H\n0.789201 0.281823 0.603143 H\n0.289201 0.218177 0.396857 H\n0.400080 0.810595 0.964780 H\n0.900080 0.689405 0.035220 H\n0.599920 0.310595 0.535220 H\n0.099920 0.189405 0.464780 H\n0.225283 0.597995 0.030429 H\n0.725283 0.902005 0.969571 H\n0.774717 0.097995 0.469571 H\n0.274717 0.402005 0.530429 H\n0.221188 0.762034 0.099576 H\n0.721188 0.737966 0.900424 H\n0.778812 0.262034 0.400424 H\n0.278812 0.237966 0.599576 H\n0.504015 0.013009 0.764596 C\n0.004015 0.486991 0.235404 C\n0.495985 0.513009 0.735404 C\n0.995985 0.986991 0.264596 C\n0.008232 0.556110 0.784803 C\n0.508232 0.943890 0.215197 C\n0.991768 0.056110 0.715197 C\n0.491768 0.443890 0.284803 C\n0.493224 0.804361 0.496234 C\n0.993224 0.695639 0.503766 C\n0.506776 0.304361 0.003766 C\n0.006776 0.195639 0.996234 C\n0.259200 0.818001 0.963822 N\n0.759200 0.681999 0.036178 N\n0.740800 0.318001 0.536178 N\n0.240800 0.181999 0.463822 N\n0.174191 0.716142 0.036111 N\n0.674191 0.783858 0.963889 N\n0.825809 0.216142 0.463889 N\n0.325809 0.283858 0.536111 N\n0.391882 0.894836 0.770192 O\n0.891882 0.605164 0.229808 O\n0.608118 0.394836 0.729808 O\n0.108118 0.105164 0.270192 O\n0.589480 0.073582 0.834214 O\n0.089480 0.426418 0.165786 O\n0.410520 0.573582 0.665786 O\n0.910520 0.926418 0.334214 O\n0.100454 0.689643 0.788289 O\n0.600454 0.810357 0.211711 O\n0.899546 0.189643 0.711711 O\n0.399546 0.310357 0.288289 O\n0.916475 0.496547 0.852487 O\n0.416475 0.003453 0.147513 O\n0.083525 0.996547 0.647513 O\n0.583525 0.503453 0.352487 O\n0.377888 0.884729 0.545146 O\n0.877888 0.615271 0.454854 O\n0.622112 0.384729 0.954854 O\n0.122112 0.115271 0.045146 O\n0.579621 0.863424 0.426467 O\n0.079621 0.636576 0.573533 O\n0.420379 0.363424 0.073533 O\n0.920379 0.136576 0.926467 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Mg",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mg-N-O",
"density": 1.52019753206914,
"density_atomic": 0.09515953994891437,
"volume": 840.6934296124946,
"volume_molar": 6.328467711416993,
"formula_full": "Mg4 H32 C12 N8 O24",
"formula_reduced": "MgH8C3(NO3)2",
"formula_anonymous": "AB2C3D6E8",
"energy": -502.1688832299999,
"energy_per_atom": -6.277111040374999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -482.79288323,
"band_gap": 4.9305,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0368432,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:54.475000Z",
"spacegroup": 19
},
{
"id": "mp-1194681",
"created_at": "2022-09-04T14:39:29.635121Z",
"structure_string": "Mg4 H32 C16 N8 O24\n1.0\n8.600245 0.000000 0.000000\n0.000000 8.769983 0.000000\n0.000000 0.069502 12.602749\nMg H C N O\n4 32 16 8 24\ndirect\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.141977 0.005058 0.137439 H\n0.641977 0.994942 0.362561 H\n0.858023 0.994942 0.862561 H\n0.358023 0.005058 0.637439 H\n0.448647 0.292474 0.165432 H\n0.948647 0.707526 0.334568 H\n0.551353 0.707526 0.834568 H\n0.051353 0.292474 0.665432 H\n0.522843 0.279157 0.297842 H\n0.022843 0.720843 0.202158 H\n0.477157 0.720843 0.702158 H\n0.977157 0.279157 0.797842 H\n0.028352 0.170063 0.119864 H\n0.528352 0.829937 0.380136 H\n0.971648 0.829937 0.880136 H\n0.471648 0.170063 0.619864 H\n0.201909 0.700576 0.454761 H\n0.701909 0.299424 0.045239 H\n0.798091 0.299424 0.545239 H\n0.298091 0.700576 0.954761 H\n0.370217 0.539956 0.188827 H\n0.870217 0.460044 0.311173 H\n0.629783 0.460044 0.811173 H\n0.129783 0.539956 0.688827 H\n0.280620 0.214106 0.420890 H\n0.780620 0.785894 0.079110 H\n0.719380 0.785894 0.579110 H\n0.219380 0.214106 0.920890 H\n0.939817 0.180283 0.287737 H\n0.439817 0.819717 0.212263 H\n0.060183 0.819717 0.712263 H\n0.560183 0.180283 0.787737 H\n0.270041 0.766823 0.513245 C\n0.770041 0.233177 0.986755 C\n0.729959 0.233177 0.486755 C\n0.229959 0.766823 0.013245 C\n0.224822 0.272328 0.489186 C\n0.724822 0.727672 0.010814 C\n0.775178 0.727672 0.510814 C\n0.275178 0.272328 0.989186 C\n0.020664 0.086666 0.268653 C\n0.520664 0.913334 0.231347 C\n0.979336 0.913334 0.731347 C\n0.479336 0.086666 0.768653 C\n0.426023 0.482512 0.257089 C\n0.926023 0.517488 0.242911 C\n0.573977 0.517488 0.742911 C\n0.073977 0.482512 0.757089 C\n0.065591 0.084195 0.168113 N\n0.565591 0.915805 0.331887 N\n0.934409 0.915805 0.831887 N\n0.434409 0.084195 0.668113 N\n0.469673 0.340304 0.238579 N\n0.969673 0.659696 0.261421 N\n0.530327 0.659696 0.761421 N\n0.030327 0.340304 0.738579 N\n0.213279 0.892182 0.545329 O\n0.713279 0.107818 0.954671 O\n0.786721 0.107818 0.454671 O\n0.286721 0.892182 0.045329 O\n0.101073 0.212571 0.526355 O\n0.601073 0.787429 0.973645 O\n0.898927 0.787429 0.473645 O\n0.398927 0.212571 0.026355 O\n0.062489 0.992460 0.338589 O\n0.562489 0.007540 0.161411 O\n0.937511 0.007540 0.661411 O\n0.437511 0.992460 0.838589 O\n0.288168 0.390945 0.525063 O\n0.788168 0.609055 0.974937 O\n0.711832 0.609055 0.474937 O\n0.211832 0.390945 0.025063 O\n0.399476 0.712139 0.543849 O\n0.899476 0.287861 0.956151 O\n0.600524 0.287861 0.456151 O\n0.100524 0.712139 0.043849 O\n0.442547 0.552601 0.343132 O\n0.942547 0.447399 0.156868 O\n0.557453 0.447399 0.656868 O\n0.057453 0.552601 0.843132 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Mg",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mg-N-O",
"density": 1.4284333803924336,
"density_atomic": 0.08836991236793475,
"volume": 950.5497714002444,
"volume_molar": 6.814695860426302,
"formula_full": "Mg4 H32 C16 N8 O24",
"formula_reduced": "MgH8C4(NO3)2",
"formula_anonymous": "AB2C4D6E8",
"energy": -542.44460396,
"energy_per_atom": -6.457673856666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -523.06860396,
"band_gap": 4.7958,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000987,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.746000Z",
"spacegroup": 14
}
]
}