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_per_atom&page=10382",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=10380",
"results": [
{
"id": "mp-1220091",
"created_at": "2022-09-04T14:42:38.745384Z",
"structure_string": "Nd1 Sm1 Fe17\n1.0\n4.833784 -4.278811 0.000000\n4.833784 4.278811 0.000000\n1.046230 0.000000 6.370172\nNd Sm Fe\n1 1 17\ndirect\n0.341703 0.341703 0.341703 Nd\n0.658718 0.658718 0.658718 Sm\n0.290530 0.999569 0.709867 Fe\n0.999569 0.709867 0.290530 Fe\n0.709867 0.290530 0.999569 Fe\n0.999569 0.290530 0.709867 Fe\n0.290530 0.709867 0.999569 Fe\n0.709867 0.999569 0.290530 Fe\n0.999716 0.500129 0.999716 Fe\n0.500129 0.999716 0.999716 Fe\n0.999716 0.999716 0.500129 Fe\n0.096713 0.096713 0.096713 Fe\n0.902909 0.902909 0.902909 Fe\n0.657565 0.154519 0.657565 Fe\n0.154519 0.657565 0.657565 Fe\n0.657565 0.657565 0.154519 Fe\n0.342793 0.845227 0.342793 Fe\n0.845227 0.342793 0.342793 Fe\n0.342793 0.342793 0.845227 Fe\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Nd",
"Sm",
"Fe"
],
"chemical_system": "Fe-Nd-Sm",
"density": 7.839104593152567,
"density_atomic": 0.07210445573429096,
"volume": 263.5066003412617,
"volume_molar": 8.351967570758642,
"formula_full": "Nd1 Sm1 Fe17",
"formula_reduced": "NdSmFe17",
"formula_anonymous": "ABC17",
"energy": -152.84629275,
"energy_per_atom": -8.04454172368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.84629275,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.6930822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.932000Z",
"spacegroup": 160
},
{
"id": "mp-1217543",
"created_at": "2022-09-04T14:46:12.077843Z",
"structure_string": "Tb1 Nd3 Fe34\n1.0\n4.286920 4.837873 0.000000\n-4.286920 4.837873 0.000000\n0.000000 2.079359 12.748722\nTb Nd Fe\n1 3 34\ndirect\n0.341204 0.341204 0.670694 Tb\n0.341818 0.341818 0.170787 Nd\n0.657428 0.657428 0.828609 Nd\n0.658246 0.658246 0.329222 Nd\n0.154401 0.656794 0.828092 Fe\n0.153703 0.657813 0.329060 Fe\n0.656531 0.656531 0.577351 Fe\n0.657899 0.657899 0.076746 Fe\n0.656794 0.154401 0.828092 Fe\n0.657813 0.153703 0.329060 Fe\n0.846412 0.342228 0.671295 Fe\n0.846393 0.342221 0.171016 Fe\n0.342156 0.342156 0.922128 Fe\n0.342483 0.342483 0.424221 Fe\n0.342228 0.846412 0.671295 Fe\n0.342221 0.846393 0.171016 Fe\n0.000658 0.000658 0.749716 Fe\n0.000077 0.000077 0.250060 Fe\n0.000508 0.499551 0.500683 Fe\n0.000162 0.500041 0.999737 Fe\n0.500041 0.000162 0.999737 Fe\n0.499551 0.000508 0.500683 Fe\n0.097760 0.097760 0.549081 Fe\n0.097118 0.097118 0.048351 Fe\n0.903128 0.903128 0.951275 Fe\n0.903019 0.903019 0.451837 Fe\n0.710223 0.289753 0.999737 Fe\n0.708367 0.290756 0.500837 Fe\n0.290456 0.001231 0.854000 Fe\n0.289863 0.999812 0.355232 Fe\n0.001040 0.708557 0.645402 Fe\n0.000033 0.710158 0.144871 Fe\n0.708557 0.001040 0.645402 Fe\n0.710158 0.000033 0.144871 Fe\n0.001231 0.290456 0.854000 Fe\n0.999812 0.289863 0.355232 Fe\n0.289753 0.710223 0.999737 Fe\n0.290756 0.708367 0.500837 Fe\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Tb",
"Nd",
"Fe"
],
"chemical_system": "Fe-Nd-Tb",
"density": 7.820210867632716,
"density_atomic": 0.07185998257228954,
"volume": 528.806139937104,
"volume_molar": 8.380381603824997,
"formula_full": "Tb1 Nd3 Fe34",
"formula_reduced": "TbNd3Fe34",
"formula_anonymous": "AB3C34",
"energy": -305.69348122,
"energy_per_atom": -8.044565295263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.69348122,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 79.5750634,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.853000Z",
"spacegroup": 8
},
{
"id": "mp-1522486",
"created_at": "2022-09-04T14:46:11.074847Z",
"structure_string": "K2 Eu2 Sn2 W2 O12\n1.0\n6.007723 0.000000 0.000000\n0.000000 6.007723 0.000000\n0.000000 0.000000 8.432348\nK Eu Sn W O\n2 2 2 2 12\ndirect\n0.000000 0.000000 0.250000 K\n0.000000 0.000000 0.750000 K\n0.500000 0.000000 0.500000 Eu\n0.000000 0.500000 0.000000 Eu\n0.500000 0.500000 0.750000 Sn\n0.500000 0.500000 0.250000 Sn\n0.500000 0.000000 0.000000 W\n0.000000 0.500000 0.500000 W\n0.277631 0.762474 0.000000 O\n0.722369 0.237526 0.000000 O\n0.237526 0.722369 0.500000 O\n0.762474 0.277631 0.500000 O\n0.722369 0.762474 -0.000000 O\n0.762474 0.722369 0.500000 O\n0.277631 0.237526 -0.000000 O\n0.237526 0.277631 0.500000 O\n0.500000 0.000000 0.769599 O\n-0.000000 0.500000 0.730401 O\n0.500000 0.000000 0.230401 O\n-0.000000 0.500000 0.269599 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"K",
"Eu",
"Sn",
"W",
"O"
],
"chemical_system": "Eu-K-O-Sn-W",
"density": 6.433905151555548,
"density_atomic": 0.0657145704813148,
"volume": 304.3465072283593,
"volume_molar": 9.164087531717687,
"formula_full": "K2 Eu2 Sn2 W2 O12",
"formula_reduced": "KEuSnWO6",
"formula_anonymous": "ABCDE6",
"energy": -160.89146043,
"energy_per_atom": -8.0445730215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.77146043,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.696000Z",
"spacegroup": 131
},
{
"id": "mp-1198679",
"created_at": "2022-09-04T14:41:04.529957Z",
"structure_string": "H10 C24 N36\n1.0\n0.007874 0.739908 -5.199503\n0.007742 -10.960582 1.862889\n-17.222415 0.013506 0.025507\nH C N\n10 24 36\ndirect\n0.106244 0.053922 0.576422 H\n0.359593 0.179552 0.621822 H\n0.880147 0.939276 0.425657 H\n0.628576 0.814510 0.378856 H\n0.774099 0.386471 0.620732 H\n0.207462 0.604341 0.379268 H\n0.113030 0.557633 0.922130 H\n0.369889 0.685457 0.879743 H\n0.878484 0.438172 0.074913 H\n0.626210 0.312436 0.120882 H\n0.058611 0.028184 0.835310 C\n0.341752 0.170659 0.922895 C\n0.395039 0.197568 0.782920 C\n0.696311 0.346937 0.869875 C\n0.733815 0.366573 0.738375 C\n0.071407 0.535708 0.663810 C\n0.340095 0.670398 0.575874 C\n0.738569 0.868693 0.764200 C\n0.696523 0.847623 0.630008 C\n0.633227 0.816351 0.498668 C\n0.350740 0.175681 0.502149 C\n0.286299 0.143853 0.370873 C\n0.243639 0.122510 0.236831 C\n0.643156 0.321189 0.424500 C\n0.584425 0.292276 0.284176 C\n0.910725 0.455273 0.336306 C\n0.247767 0.624254 0.261710 C\n0.286455 0.644510 0.130270 C\n0.587115 0.793417 0.217896 C\n0.642083 0.821138 0.078279 C\n0.922984 0.962607 0.166102 C\n0.633907 0.315981 0.001117 C\n0.397804 0.698756 0.716363 C\n0.351611 0.676850 0.999091 C\n0.187606 0.095409 0.773071 N\n0.129754 0.070019 0.909587 N\n0.480060 0.238084 0.858215 N\n0.523661 0.263184 0.722146 N\n0.772343 0.386194 0.940825 N\n0.824180 0.411012 0.808238 N\n0.854944 0.427597 0.672126 N\n0.190963 0.595130 0.727518 N\n0.133333 0.567196 0.589153 N\n0.419038 0.710011 0.504537 N\n0.477643 0.738741 0.640634 N\n0.526594 0.762618 0.776886 N\n0.849595 0.924389 0.830764 N\n0.821744 0.911370 0.692089 N\n0.773840 0.885971 0.558879 N\n0.718468 0.859369 0.428367 N\n0.267664 0.133702 0.572696 N\n0.209519 0.105749 0.442121 N\n0.160571 0.079891 0.308973 N\n0.132048 0.066714 0.170414 N\n0.564877 0.281948 0.495937 N\n0.504966 0.252595 0.359965 N\n0.455446 0.228268 0.223700 N\n0.849674 0.424183 0.411014 N\n0.790880 0.395711 0.272675 N\n0.126689 0.563273 0.327851 N\n0.157786 0.580050 0.191634 N\n0.211695 0.605995 0.058952 N\n0.457477 0.727401 0.278367 N\n0.502556 0.753264 0.142473 N\n0.794377 0.895337 0.228270 N\n0.853748 0.921718 0.091624 N\n0.566637 0.782589 0.006859 N\n0.716397 0.358435 0.071626 N\n0.418966 0.210048 0.994105 N\n0.274468 0.637076 0.927888 N\n",
"nsites": 70,
"nelements": 3,
"elements": [
"H",
"C",
"N"
],
"chemical_system": "C-H-N",
"density": 1.3914929493938688,
"density_atomic": 0.07308748648398661,
"volume": 957.7562913637333,
"volume_molar": 8.239633143382822,
"formula_full": "H10 C24 N36",
"formula_reduced": "H5(C2N3)6",
"formula_anonymous": "A5B12C18",
"energy": -563.12155873,
"energy_per_atom": -8.044593696142856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -550.12555873,
"band_gap": 0.0524,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0027722,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.788000Z",
"spacegroup": 2
},
{
"id": "mp-780194",
"created_at": "2022-09-04T14:48:26.523120Z",
"structure_string": "Li6 Mn8 B8 O24\n1.0\n-5.273232 0.000000 0.000000\n0.151324 8.267037 0.000000\n-0.009973 -2.459036 -11.536634\nLi Mn B O\n6 8 8 24\ndirect\n0.338272 0.726800 0.030828 Li\n0.841989 0.219424 0.269256 Li\n0.346068 0.727069 0.520093 Li\n0.653932 0.272931 0.479907 Li\n0.158011 0.780576 0.730744 Li\n0.661728 0.273200 0.969172 Li\n0.178129 0.427056 0.091808 Mn\n0.317381 0.074892 0.163197 Mn\n0.683405 0.910591 0.329329 Mn\n0.831347 0.576843 0.406977 Mn\n0.168653 0.423157 0.593023 Mn\n0.316595 0.089409 0.670671 Mn\n0.682619 0.925108 0.836803 Mn\n0.821871 0.572944 0.908192 Mn\n0.828222 0.910041 0.075486 B\n0.677065 0.586394 0.163878 B\n0.331418 0.402921 0.334187 B\n0.176804 0.103701 0.416102 B\n0.823196 0.896299 0.583898 B\n0.668582 0.597079 0.665813 B\n0.322935 0.413606 0.836122 B\n0.171778 0.089959 0.924514 B\n0.084841 0.890702 0.075249 O\n0.322334 0.182650 0.015446 O\n0.801101 0.477350 0.074441 O\n0.424247 0.613793 0.155528 O\n0.815227 0.673108 0.257935 O\n0.317715 0.014130 0.325088 O\n0.705219 0.013101 0.167408 O\n0.182051 0.314506 0.242122 O\n0.587199 0.374991 0.337541 O\n0.211360 0.510915 0.424265 O\n0.686119 0.812361 0.486408 O\n0.918123 0.119747 0.408981 O\n0.081877 0.880253 0.591019 O\n0.313881 0.187639 0.513592 O\n0.788640 0.489085 0.575735 O\n0.412801 0.625009 0.662459 O\n0.817949 0.685494 0.757878 O\n0.294781 0.986899 0.832592 O\n0.682285 0.985870 0.674912 O\n0.184773 0.326892 0.742065 O\n0.575753 0.386207 0.844472 O\n0.198899 0.522650 0.925559 O\n0.677666 0.817350 0.984554 O\n0.915159 0.109298 0.924751 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.142017434622888,
"density_atomic": 0.09146437194979354,
"volume": 502.92806936071497,
"volume_molar": 6.584138317054933,
"formula_full": "Li6 Mn8 B8 O24",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -370.05156087,
"energy_per_atom": -8.044599149347826,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.21956087,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 37.997551,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:15.424000Z",
"spacegroup": 2
},
{
"id": "mp-1247600",
"created_at": "2022-09-04T14:39:14.217074Z",
"structure_string": "Sr4 Ca28 Ti12 Mn20 O80\n1.0\n11.266342 -0.055967 -0.134415\n-0.074236 15.516183 -0.017851\n-0.130737 -0.005669 11.387594\nSr Ca Ti Mn O\n4 28 12 20 80\ndirect\n0.984928 0.123873 0.530743 Sr\n0.519899 0.379577 0.991850 Sr\n0.247907 0.385149 0.261762 Sr\n0.230279 0.120275 0.224525 Sr\n0.974858 0.122235 0.027578 Ca\n0.979533 0.620842 0.535077 Ca\n0.979997 0.622201 0.016941 Ca\n0.548093 0.125537 0.478120 Ca\n0.546964 0.124414 0.978393 Ca\n0.546778 0.627501 0.478943 Ca\n0.556303 0.624444 0.977735 Ca\n0.513154 0.373316 0.490996 Ca\n0.527764 0.868274 0.982392 Ca\n0.518561 0.872027 0.477911 Ca\n0.953774 0.384441 0.013409 Ca\n0.950885 0.388121 0.515497 Ca\n0.953139 0.878967 0.008617 Ca\n0.951529 0.879383 0.509303 Ca\n0.245299 0.395310 0.713848 Ca\n0.246057 0.886429 0.274214 Ca\n0.244101 0.889474 0.754290 Ca\n0.735849 0.383274 0.262755 Ca\n0.741534 0.380798 0.767409 Ca\n0.735869 0.859449 0.248156 Ca\n0.731572 0.861097 0.748656 Ca\n0.232765 0.116336 0.743279 Ca\n0.231148 0.620808 0.219740 Ca\n0.215728 0.615211 0.733249 Ca\n0.754742 0.124724 0.249207 Ca\n0.755258 0.126436 0.751142 Ca\n0.773891 0.617792 0.250827 Ca\n0.769099 0.615791 0.751529 Ca\n0.981139 0.993940 0.265930 Ti\n0.980839 0.994962 0.768047 Ti\n-0.000180 0.500846 0.269871 Ti\n0.241529 0.966471 0.022717 Ti\n0.236734 0.978692 0.521222 Ti\n0.241692 0.473819 0.013143 Ti\n0.261234 0.248393 0.939995 Ti\n0.267828 0.234123 0.456744 Ti\n0.264555 0.738097 0.943881 Ti\n0.987471 0.255657 0.279282 Ti\n0.997109 0.257011 0.782494 Ti\n0.005172 0.752086 0.277564 Ti\n0.991312 0.495568 0.758522 Mn\n0.503337 0.989486 0.224723 Mn\n0.500144 0.990960 0.728179 Mn\n0.503375 0.506829 0.237742 Mn\n0.491354 0.494808 0.726017 Mn\n0.226941 0.525351 0.504893 Mn\n0.743121 0.000219 0.992620 Mn\n0.740164 0.000055 0.493727 Mn\n0.753493 0.503557 0.003618 Mn\n0.740281 0.502805 0.503702 Mn\n0.275455 0.733067 0.444508 Mn\n0.747119 0.250103 0.007280 Mn\n0.742953 0.251254 0.506081 Mn\n0.754582 0.748813 0.997835 Mn\n0.751624 0.749795 0.500880 Mn\n0.992350 0.755562 0.770210 Mn\n0.506077 0.253485 0.253577 Mn\n0.500896 0.254652 0.751774 Mn\n0.509334 0.741495 0.247049 Mn\n0.495997 0.746532 0.748276 Mn\n0.571226 0.246040 0.093483 O\n0.570441 0.251960 0.591916 O\n0.601172 0.756459 0.093769 O\n0.553914 0.753712 0.583474 O\n0.389597 0.186789 0.369192 O\n0.385828 0.189095 0.875916 O\n0.399716 0.659717 0.338828 O\n0.393664 0.683773 0.883548 O\n0.910152 0.244541 0.411732 O\n0.919179 0.238215 0.915330 O\n0.933965 0.738502 0.415728 O\n0.909423 0.744156 0.925418 O\n0.160924 0.246236 0.330253 O\n0.176222 0.258506 0.800491 O\n0.175337 0.752111 0.287153 O\n0.182533 0.752637 0.806658 O\n0.655674 0.230575 0.346326 O\n0.655426 0.236820 0.844780 O\n0.665168 0.727151 0.348142 O\n0.652687 0.723501 0.838747 O\n0.874445 0.271192 0.159638 O\n0.890029 0.265143 0.657691 O\n0.888410 0.780349 0.166749 O\n0.857816 0.778763 0.643221 O\n0.357789 0.521601 0.111807 O\n0.346414 0.520213 0.641611 O\n0.353647 0.016168 0.119402 O\n0.346663 0.019102 0.633027 O\n0.869882 0.480351 0.163660 O\n0.838637 0.477304 0.647862 O\n0.860551 0.971912 0.164949 O\n0.858798 0.977126 0.666448 O\n0.200147 0.013983 0.372503 O\n0.225140 0.006465 0.875927 O\n0.166411 0.513229 0.339086 O\n0.214726 0.502159 0.863451 O\n0.626093 0.031663 0.339341 O\n0.628878 0.033635 0.838416 O\n0.648351 0.525045 0.351429 O\n0.621594 0.516028 0.839460 O\n0.897224 0.011694 0.403102 O\n0.899536 0.013271 0.908279 O\n0.912724 0.516009 0.400740 O\n0.895620 0.512246 0.901585 O\n0.108067 0.475751 0.098157 O\n0.092756 0.477613 0.618510 O\n0.107793 0.975717 0.111381 O\n0.103962 0.969852 0.611829 O\n0.611725 0.500630 0.099441 O\n0.578843 0.498622 0.586434 O\n0.597759 0.987428 0.077997 O\n0.594473 0.986070 0.580507 O\n0.019240 0.375818 0.294371 O\n0.011956 0.375635 0.807461 O\n0.029935 0.883218 0.311513 O\n0.033944 0.887563 0.813942 O\n0.467451 0.381833 0.290808 O\n0.440994 0.377440 0.785805 O\n0.456745 0.867003 0.281270 O\n0.449009 0.871929 0.793606 O\n0.001532 0.122750 0.236169 O\n0.020526 0.118688 0.750702 O\n0.003798 0.627376 0.227484 O\n0.997345 0.620780 0.739192 O\n0.175234 0.181261 0.031206 O\n0.200570 0.161392 0.557540 O\n0.181672 0.665533 0.030384 O\n0.182810 0.652925 0.543274 O\n0.758874 0.121214 0.041715 O\n0.752672 0.122478 0.543313 O\n0.765869 0.627616 0.042061 O\n0.757644 0.628142 0.543587 O\n0.300675 0.340843 0.514890 O\n0.287246 0.354515 0.020679 O\n0.289243 0.867553 0.493704 O\n0.288639 0.850194 0.013873 O\n0.741460 0.379262 0.467339 O\n0.748099 0.379149 0.974397 O\n0.744276 0.873953 0.455578 O\n0.744052 0.874568 0.956894 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.692404847870864,
"density_atomic": 0.07234904401172564,
"volume": 1990.3511092235285,
"volume_molar": 8.3237323205321,
"formula_full": "Sr4 Ca28 Ti12 Mn20 O80",
"formula_reduced": "SrCa7Ti3Mn5O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1158.42475697,
"energy_per_atom": -8.044616367847222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1070.10475697,
"band_gap": 0.4525000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 91.9999971,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.425000Z",
"spacegroup": 1
},
{
"id": "mp-764402",
"created_at": "2022-09-04T14:45:19.599075Z",
"structure_string": "Mn2 Fe2 P4 O16\n1.0\n4.918025 0.000000 0.000000\n0.000000 6.004585 0.000000\n0.000000 0.000000 9.893590\nMn Fe P O\n2 2 4 16\ndirect\n0.564599 0.000000 0.534921 Mn\n0.064599 0.500000 0.465079 Mn\n0.968906 0.000000 0.023558 Fe\n0.468906 0.500000 0.976442 Fe\n0.578711 0.500000 0.649180 P\n0.078711 0.000000 0.350820 P\n0.919211 0.500000 0.152619 P\n0.419211 0.000000 0.847381 P\n0.347914 0.000000 0.696492 O\n0.268251 0.500000 0.629365 O\n0.720815 0.700247 0.577617 O\n0.720815 0.299753 0.577617 O\n0.220815 0.200247 0.422383 O\n0.220815 0.799753 0.422383 O\n0.768251 0.000000 0.370635 O\n0.847914 0.500000 0.303508 O\n0.137598 0.000000 0.198700 O\n0.226135 0.500000 0.131301 O\n0.773718 0.699799 0.078013 O\n0.773718 0.300201 0.078013 O\n0.273718 0.199799 0.921987 O\n0.273718 0.800201 0.921987 O\n0.726135 0.000000 0.868699 O\n0.637598 0.500000 0.801300 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mn-O-P",
"density": 3.4183938568105536,
"density_atomic": 0.08214546716525595,
"volume": 292.1646297502704,
"volume_molar": 7.3310688560392165,
"formula_full": "Mn2 Fe2 P4 O16",
"formula_reduced": "MnFe(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -193.07204064,
"energy_per_atom": -8.044668360000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.23204064,
"band_gap": 0.7685000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.0022372,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.435000Z",
"spacegroup": 31
},
{
"id": "mp-754474",
"created_at": "2022-09-04T14:39:25.680712Z",
"structure_string": "U2 Si2 S2\n1.0\n3.762683 0.000000 0.000000\n0.000000 3.762683 0.000000\n0.000000 0.000000 8.004995\nU Si S\n2 2 2\ndirect\n0.000000 0.500000 0.294064 U\n0.500000 0.000000 0.705936 U\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.645081 S\n0.500000 0.000000 0.354919 S\n",
"nsites": 6,
"nelements": 3,
"elements": [
"U",
"Si",
"S"
],
"chemical_system": "S-Si-U",
"density": 8.737766135413128,
"density_atomic": 0.05294133918931905,
"volume": 113.33298499578764,
"volume_molar": 11.375119806593354,
"formula_full": "U2 Si2 S2",
"formula_reduced": "USiS",
"formula_anonymous": "ABC",
"energy": -48.2681092,
"energy_per_atom": -8.044684866666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.4041092,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.6888216,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.572000Z",
"spacegroup": 129
},
{
"id": "mp-773989",
"created_at": "2022-09-04T14:40:38.135636Z",
"structure_string": "Li4 Ti4 Fe4 O16\n1.0\n5.990147 0.000000 0.000000\n0.000000 5.990147 0.000000\n0.000000 0.000000 8.335974\nLi Ti Fe O\n4 4 4 16\ndirect\n0.000000 0.226968 0.000000 Li\n0.000000 0.773032 0.500000 Li\n0.226968 0.000000 0.250000 Li\n0.773032 0.000000 0.750000 Li\n0.220810 0.500000 0.250000 Ti\n0.500000 0.220810 0.000000 Ti\n0.500000 0.779190 0.500000 Ti\n0.779190 0.500000 0.750000 Ti\n0.258605 0.258605 0.625000 Fe\n0.258605 0.741395 0.875000 Fe\n0.741395 0.258605 0.375000 Fe\n0.741395 0.741395 0.125000 Fe\n0.013302 0.266125 0.256931 O\n0.013302 0.733875 0.243069 O\n0.266125 0.013302 0.993069 O\n0.266125 0.986698 0.506931 O\n0.264694 0.485121 0.014651 O\n0.264694 0.514879 0.485349 O\n0.485121 0.264694 0.235349 O\n0.485121 0.735306 0.264651 O\n0.514879 0.264694 0.764651 O\n0.514879 0.735306 0.735349 O\n0.735306 0.514879 0.514651 O\n0.735306 0.485121 0.985349 O\n0.733875 0.013302 0.006931 O\n0.733875 0.986698 0.493069 O\n0.986698 0.266125 0.743069 O\n0.986698 0.733875 0.756931 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.8783576770531742,
"density_atomic": 0.09361096440457992,
"volume": 299.11026104790454,
"volume_molar": 6.433157481395808,
"formula_full": "Li4 Ti4 Fe4 O16",
"formula_reduced": "LiTiFeO4",
"formula_anonymous": "ABCD4",
"energy": -225.25155668,
"energy_per_atom": -8.044698452857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.23555668,
"band_gap": 2.0614,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9992109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.996000Z",
"spacegroup": 95
},
{
"id": "mp-636950",
"created_at": "2022-09-04T14:42:50.662217Z",
"structure_string": "Mo8 P8 O44\n1.0\n6.394140 0.000000 0.000000\n0.000000 10.671167 0.000000\n0.000000 0.000000 12.781041\nMo P O\n8 8 44\ndirect\n0.750000 0.511753 0.250374 Mo\n0.750000 0.781284 0.006121 Mo\n0.250000 0.488247 0.749626 Mo\n0.250000 0.011753 0.249626 Mo\n0.250000 0.281284 0.493879 Mo\n0.750000 0.988247 0.750374 Mo\n0.250000 0.218716 0.993879 Mo\n0.750000 0.718716 0.506121 Mo\n0.250000 0.689390 0.976878 P\n0.250000 0.810610 0.476878 P\n0.250000 0.504630 0.158196 P\n0.750000 0.189390 0.523122 P\n0.750000 0.495370 0.841804 P\n0.250000 0.995370 0.658196 P\n0.750000 0.310610 0.023122 P\n0.750000 0.004630 0.341804 P\n0.750000 0.130646 0.408827 O\n0.750000 0.414679 0.103196 O\n0.250000 0.914679 0.396804 O\n0.556560 0.225585 0.026754 O\n0.250000 0.365344 0.657239 O\n0.443356 0.981002 0.728503 O\n0.443440 0.725585 0.473246 O\n0.250000 0.313827 0.881641 O\n0.056560 0.725585 0.473246 O\n0.556560 0.274415 0.526754 O\n0.943356 0.018998 0.271497 O\n0.250000 0.186173 0.381641 O\n0.250000 0.391444 0.090263 O\n0.556644 0.018998 0.271497 O\n0.750000 0.570360 0.555766 O\n0.250000 0.108556 0.590263 O\n0.250000 0.617803 0.672736 O\n0.250000 0.429640 0.444234 O\n0.750000 0.865344 0.842761 O\n0.943356 0.481002 0.771497 O\n0.056560 0.774415 0.973246 O\n0.443440 0.774415 0.973246 O\n0.443356 0.518998 0.228503 O\n0.250000 0.585321 0.896804 O\n0.750000 0.608556 0.909737 O\n0.750000 0.085321 0.603196 O\n0.250000 0.134656 0.157239 O\n0.556644 0.481002 0.771497 O\n0.056644 0.981002 0.728503 O\n0.250000 0.630646 0.091173 O\n0.750000 0.634656 0.342761 O\n0.750000 0.813827 0.618359 O\n0.750000 0.891444 0.409737 O\n0.943440 0.274415 0.526754 O\n0.750000 0.382197 0.327264 O\n0.943440 0.225585 0.026754 O\n0.056644 0.518998 0.228503 O\n0.750000 0.117803 0.827264 O\n0.250000 0.882197 0.172736 O\n0.750000 0.686173 0.118359 O\n0.750000 0.929640 0.055766 O\n0.750000 0.369354 0.908827 O\n0.250000 0.869354 0.591173 O\n0.250000 0.070360 0.944234 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P",
"density": 3.273680992105272,
"density_atomic": 0.06880040027300066,
"volume": 872.0879495165641,
"volume_molar": 8.753060645147539,
"formula_full": "Mo8 P8 O44",
"formula_reduced": "Mo2P2O11",
"formula_anonymous": "A2B2C11",
"energy": -482.68442037000005,
"energy_per_atom": -8.0447403395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -426.84042037,
"band_gap": 2.8121,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002037,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.222000Z",
"spacegroup": 62
},
{
"id": "mp-1196764",
"created_at": "2022-09-04T14:48:02.294042Z",
"structure_string": "Tb8 P24 O72\n1.0\n6.805047 11.505894 0.000000\n-6.805047 11.505894 0.000000\n0.000000 1.183801 10.110378\nTb P O\n8 24 72\ndirect\n0.979980 0.252205 0.230413 Tb\n0.747795 0.020020 0.269587 Tb\n0.020020 0.747795 0.769587 Tb\n0.252205 0.979980 0.730413 Tb\n0.484849 0.245432 0.733878 Tb\n0.754568 0.515151 0.766122 Tb\n0.515151 0.754568 0.266122 Tb\n0.245432 0.484849 0.233878 Tb\n0.156308 0.227577 0.937214 P\n0.772423 0.843692 0.562786 P\n0.843692 0.772423 0.062786 P\n0.227577 0.156308 0.437214 P\n0.212623 0.355280 0.567239 P\n0.644720 0.787377 0.932761 P\n0.787377 0.644720 0.432761 P\n0.355280 0.212623 0.067239 P\n0.049191 0.461264 0.793390 P\n0.538736 0.950809 0.706610 P\n0.950809 0.538736 0.206610 P\n0.461264 0.049191 0.293390 P\n0.529216 0.470784 0.250000 P\n0.470784 0.529216 0.750000 P\n0.719891 0.358353 0.050129 P\n0.641647 0.280109 0.449871 P\n0.280109 0.641647 0.949871 P\n0.358353 0.719891 0.550129 P\n0.735667 0.158406 0.926484 P\n0.841594 0.264333 0.573516 P\n0.264333 0.841594 0.073516 P\n0.158406 0.735667 0.426484 P\n0.951746 0.048254 0.750000 P\n0.048254 0.951746 0.250000 P\n0.145050 0.213778 0.330090 O\n0.786222 0.854950 0.169910 O\n0.854950 0.786222 0.669910 O\n0.213778 0.145050 0.830090 O\n0.051712 0.233591 0.013557 O\n0.766409 0.948288 0.486443 O\n0.948288 0.766409 0.986443 O\n0.233591 0.051712 0.513557 O\n0.212172 0.417255 0.436195 O\n0.582745 0.787828 0.063805 O\n0.787828 0.582745 0.563805 O\n0.417255 0.212172 0.936195 O\n0.306994 0.325022 0.656614 O\n0.674978 0.693006 0.843386 O\n0.693006 0.674978 0.343386 O\n0.325022 0.306994 0.156614 O\n0.930383 0.476512 0.816589 O\n0.523488 0.069617 0.683411 O\n0.069617 0.523488 0.183411 O\n0.476512 0.930383 0.316589 O\n0.068513 0.560309 0.812398 O\n0.439691 0.931487 0.687602 O\n0.931487 0.439691 0.187602 O\n0.560309 0.068513 0.312398 O\n0.417577 0.469040 0.270944 O\n0.530960 0.582423 0.229056 O\n0.582423 0.530960 0.729056 O\n0.469040 0.417577 0.770944 O\n0.719821 0.461071 0.975883 O\n0.538929 0.280179 0.524117 O\n0.280179 0.538929 0.024117 O\n0.461071 0.719821 0.475883 O\n0.815900 0.286313 0.138540 O\n0.713687 0.184100 0.361460 O\n0.184100 0.713687 0.861460 O\n0.286313 0.815900 0.638540 O\n0.664139 0.161580 0.819894 O\n0.838420 0.335861 0.680106 O\n0.335861 0.838420 0.180106 O\n0.161580 0.664139 0.319894 O\n0.728586 0.103361 0.060281 O\n0.896640 0.271414 0.439719 O\n0.271414 0.896640 0.939719 O\n0.103360 0.728586 0.560281 O\n0.954015 0.937234 0.732444 O\n0.062766 0.045985 0.767556 O\n0.045985 0.062766 0.267556 O\n0.937234 0.954015 0.232444 O\n0.243106 0.202632 0.048492 O\n0.797368 0.756894 0.451508 O\n0.756894 0.797368 0.951508 O\n0.202632 0.243106 0.548492 O\n0.090177 0.425056 0.643644 O\n0.574944 0.909823 0.856356 O\n0.909823 0.574944 0.356356 O\n0.425056 0.090177 0.143644 O\n0.135602 0.353956 0.882724 O\n0.646044 0.864398 0.617276 O\n0.864398 0.646044 0.117276 O\n0.353956 0.135602 0.382724 O\n0.598146 0.391857 0.128944 O\n0.608143 0.401854 0.371056 O\n0.401854 0.608143 0.871056 O\n0.391857 0.598146 0.628944 O\n0.707082 0.288102 0.940167 O\n0.711898 0.292918 0.559833 O\n0.292918 0.711898 0.059833 O\n0.288102 0.707082 0.440167 O\n0.868443 0.106105 0.876082 O\n0.893895 0.131557 0.623918 O\n0.131557 0.893895 0.123918 O\n0.106105 0.868443 0.376082 O\n",
"nsites": 104,
"nelements": 3,
"elements": [
"Tb",
"P",
"O"
],
"chemical_system": "O-P-Tb",
"density": 3.3213239106962855,
"density_atomic": 0.06568776007632116,
"volume": 1583.2477752196862,
"volume_molar": 9.167827846470953,
"formula_full": "Tb8 P24 O72",
"formula_reduced": "Tb(PO3)3",
"formula_anonymous": "AB3C9",
"energy": -836.66070924,
"energy_per_atom": -8.044814511923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -787.19670924,
"band_gap": 5.6602,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016849,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.416000Z",
"spacegroup": 15
},
{
"id": "mp-776517",
"created_at": "2022-09-04T14:47:17.569614Z",
"structure_string": "Li3 Mn4 B4 O12\n1.0\n5.265044 0.000000 0.000000\n-0.016018 5.891215 0.000000\n-0.131414 -1.703176 8.078454\nLi Mn B O\n3 4 4 12\ndirect\n0.838645 0.561522 0.225367 Li\n0.154515 0.460884 0.770597 Li\n0.339938 0.041605 0.720833 Li\n0.810824 0.828824 0.574628 Mn\n0.677338 0.690784 0.929377 Mn\n0.329359 0.320936 0.078233 Mn\n0.178441 0.161726 0.408872 Mn\n0.175804 0.832037 0.087642 B\n0.324656 0.655586 0.408037 B\n0.674111 0.337309 0.601689 B\n0.830270 0.172365 0.903616 B\n0.921602 0.818001 0.116255 O\n0.681086 0.986049 0.816752 O\n0.204627 0.835705 0.517051 O\n0.583185 0.650005 0.390745 O\n0.173084 0.480032 0.311801 O\n0.708168 0.353938 0.008865 O\n0.296850 0.654184 0.976405 O\n0.811161 0.537181 0.683320 O\n0.415975 0.318615 0.618384 O\n0.819448 0.153244 0.518236 O\n0.316341 0.018574 0.175014 O\n0.085940 0.179743 0.875643 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1531841587428455,
"density_atomic": 0.09178943615762188,
"volume": 250.57349693818944,
"volume_molar": 6.560821170813938,
"formula_full": "Li3 Mn4 B4 O12",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -185.03166919,
"energy_per_atom": -8.044855182173913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.11566919,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.0003511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.133000Z",
"spacegroup": 1
}
]
}