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=formation_energy&page=52",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=50",
"results": [
{
"id": "mp-849995",
"created_at": "2022-09-04T14:43:11.319082Z",
"structure_string": "Li7 Sc9 Fe1 Si20 O60\n1.0\n9.047035 0.000000 0.000000\n-4.522776 10.217980 0.000000\n-0.004826 -3.568201 12.389459\nLi Sc Fe Si O\n7 9 1 20 60\ndirect\n0.701098 0.899677 0.051071 Li\n0.499323 0.500421 0.250664 Li\n0.298788 0.101546 0.450576 Li\n0.693528 0.899605 0.549731 Li\n0.096797 0.698371 0.648035 Li\n0.899809 0.300904 0.849929 Li\n0.299742 0.101183 0.951131 Li\n0.058231 0.894944 0.052076 Sc\n0.748952 0.698750 0.151695 Sc\n0.861761 0.500268 0.250836 Sc\n0.549896 0.302551 0.350583 Sc\n0.659850 0.103190 0.448356 Sc\n0.455714 0.697022 0.651420 Sc\n0.146510 0.499781 0.750102 Sc\n0.262028 0.304417 0.847801 Sc\n0.945708 0.098920 0.948796 Sc\n0.348789 0.899757 0.549377 Fe\n0.597981 0.369636 0.016695 Si\n0.127668 0.426396 0.080753 Si\n0.672898 0.171670 0.116763 Si\n0.200043 0.227508 0.183013 Si\n0.932446 0.025906 0.282779 Si\n0.400966 0.973800 0.219462 Si\n0.470378 0.772404 0.317973 Si\n0.004588 0.827029 0.386013 Si\n0.199481 0.577228 0.418125 Si\n0.728185 0.630859 0.484498 Si\n0.268398 0.372324 0.516204 Si\n0.796322 0.428215 0.583967 Si\n0.997996 0.170229 0.616182 Si\n0.522883 0.222517 0.681313 Si\n0.600558 0.027497 0.781045 Si\n0.079961 0.973250 0.714702 Si\n0.806182 0.773838 0.817211 Si\n0.327808 0.829624 0.882452 Si\n0.867549 0.569220 0.915238 Si\n0.398702 0.630267 0.984548 Si\n0.619312 0.232672 0.026116 O\n0.139526 0.110491 0.065100 O\n0.805625 0.114248 0.070138 O\n0.588004 0.685344 0.031844 O\n0.917979 0.687746 0.031117 O\n0.285378 0.563752 0.073841 O\n0.516162 0.035272 0.129529 O\n0.979375 0.464267 0.122604 O\n0.658092 0.487616 0.134292 O\n0.179846 0.363641 0.170177 O\n0.390057 0.285667 0.229581 O\n0.875888 0.908864 0.164970 O\n0.720658 0.290489 0.232251 O\n0.214829 0.934177 0.178314 O\n0.085743 0.163224 0.271832 O\n0.423281 0.838674 0.229869 O\n0.782337 0.059720 0.326510 O\n0.932266 0.709809 0.269913 O\n0.463768 0.091141 0.337355 O\n0.608238 0.720196 0.274210 O\n0.314285 0.634120 0.326432 O\n0.670420 0.514028 0.366623 O\n0.012681 0.537853 0.379015 O\n0.994038 0.967499 0.372612 O\n0.225229 0.443907 0.430095 O\n0.730253 0.310365 0.467524 O\n0.401425 0.315147 0.469939 O\n0.195311 0.884064 0.432685 O\n0.521285 0.888222 0.437302 O\n0.888600 0.767747 0.476439 O\n0.111099 0.236018 0.527462 O\n0.467794 0.102621 0.564247 O\n0.807534 0.111018 0.570728 O\n0.595655 0.688705 0.529881 O\n0.264715 0.696996 0.535457 O\n0.775324 0.564613 0.573036 O\n0.023368 0.035151 0.626845 O\n0.986625 0.485416 0.629917 O\n0.319454 0.490263 0.632821 O\n0.682012 0.356157 0.670139 O\n0.375252 0.262796 0.719637 O\n0.534210 0.911367 0.662097 O\n0.057304 0.287688 0.733899 O\n0.211787 0.914915 0.666593 O\n0.579103 0.164851 0.773260 O\n0.927379 0.834316 0.728545 O\n0.790786 0.080275 0.824661 O\n0.269575 0.711647 0.764767 O\n0.133862 0.088996 0.833037 O\n0.622394 0.741085 0.773793 O\n0.822082 0.635256 0.825211 O\n0.330568 0.511869 0.868369 O\n0.002784 0.514219 0.870197 O\n0.485851 0.963758 0.869662 O\n0.712010 0.432971 0.927339 O\n0.073780 0.309253 0.962595 O\n0.408380 0.314351 0.970816 O\n0.195387 0.886306 0.928707 O\n0.866696 0.889987 0.935585 O\n0.379902 0.766450 0.971350 O\n",
"nsites": 97,
"nelements": 5,
"elements": [
"Li",
"Sc",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Sc-Si",
"density": 2.944239764794848,
"density_atomic": 0.08469310841812984,
"volume": 1145.311605769752,
"volume_molar": 7.1105440247495615,
"formula_full": "Li7 Sc9 Fe1 Si20 O60",
"formula_reduced": "Li7Sc9Fe(SiO3)20",
"formula_anonymous": "AB7C9D20E60",
"energy": -797.24808911,
"energy_per_atom": -8.219052465051547,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -753.77208911,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.2756467,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.195000Z",
"spacegroup": 1
},
{
"id": "mp-1174528",
"created_at": "2022-09-04T14:43:11.246484Z",
"structure_string": "Li14 Mn4 Co6 O24\n1.0\n5.400063 -0.062203 -2.393715\n1.288438 12.274418 2.518139\n-0.232108 0.028926 6.560623\nLi Mn Co O\n14 4 6 24\ndirect\n0.166673 0.333333 0.333327 Li\n0.166671 0.833335 0.833327 Li\n0.411902 0.331217 0.831818 Li\n0.409493 0.831437 0.332472 Li\n0.921434 0.335449 0.834850 Li\n0.923840 0.835230 0.334197 Li\n0.093560 0.170208 0.664353 Li\n0.092080 0.670237 0.163503 Li\n0.239767 0.496459 0.002322 Li\n0.241249 0.996428 0.503172 Li\n0.764771 0.496592 0.009714 Li\n0.764002 0.996970 0.510628 Li\n0.568558 0.170077 0.656947 Li\n0.569326 0.669698 0.156032 Li\n0.002186 0.498651 0.496185 Mn\n0.000840 0.998990 0.995383 Mn\n0.331152 0.168014 0.170500 Mn\n0.332487 0.667678 0.671283 Mn\n0.666676 0.833334 0.833336 Co\n0.666672 0.333330 0.333333 Co\n0.494978 0.495990 0.494901 Co\n0.494788 0.995741 0.996262 Co\n0.838350 0.170675 0.171760 Co\n0.838548 0.670928 0.670403 Co\n0.029356 0.345112 0.570468 O\n0.028615 0.844396 0.069815 O\n0.303972 0.321552 0.096177 O\n0.304716 0.822275 0.596833 O\n0.679647 0.166369 0.395531 O\n0.680078 0.665241 0.897585 O\n0.653246 0.001435 0.769056 O\n0.653685 0.500301 0.271126 O\n0.348580 0.005397 0.227093 O\n0.350141 0.505839 0.727022 O\n0.983198 0.160826 0.939670 O\n0.984752 0.661266 0.439592 O\n0.551462 0.341568 0.570847 O\n0.552522 0.843229 0.067159 O\n0.781870 0.325099 0.095814 O\n0.780829 0.823438 0.599520 O\n0.207006 0.164266 0.396034 O\n0.207869 0.664544 0.895905 O\n0.125456 0.002125 0.770744 O\n0.126315 0.502394 0.270624 O\n0.872773 0.007409 0.226889 O\n0.874069 0.507818 0.726553 O\n0.459272 0.158847 0.940131 O\n0.460571 0.659254 0.439798 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.0901521109770504,
"density_atomic": 0.11211933304534188,
"volume": 428.11528303141483,
"volume_molar": 5.371188533171707,
"formula_full": "Li14 Mn4 Co6 O24",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -315.63950335,
"energy_per_atom": -6.575822986458333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.65150335,
"band_gap": 0.7944999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0638061,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.512000Z",
"spacegroup": 2
},
{
"id": "mp-30355",
"created_at": "2022-09-04T14:43:11.254746Z",
"structure_string": "Sr8 Ag8\n1.0\n4.864516 0.000000 0.000000\n0.000000 6.405693 0.000000\n0.000000 0.000000 16.617142\nSr Ag\n8 8\ndirect\n0.250000 0.754098 0.534779 Sr\n0.750000 0.245902 0.465221 Sr\n0.750000 0.254098 0.965221 Sr\n0.250000 0.745902 0.034779 Sr\n0.250000 0.987474 0.785047 Sr\n0.750000 0.012526 0.214953 Sr\n0.750000 0.487474 0.714953 Sr\n0.250000 0.512526 0.285047 Sr\n0.250000 0.243573 0.607622 Ag\n0.750000 0.756427 0.392378 Ag\n0.750000 0.743573 0.892378 Ag\n0.250000 0.256427 0.107622 Ag\n0.250000 0.496695 0.857076 Ag\n0.750000 0.503305 0.142924 Ag\n0.750000 0.996695 0.642924 Ag\n0.250000 0.003305 0.357076 Ag\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Sr",
"Ag"
],
"chemical_system": "Ag-Sr",
"density": 5.015307250641405,
"density_atomic": 0.030899958389763286,
"volume": 517.8000500253286,
"volume_molar": 19.489154917422315,
"formula_full": "Sr8 Ag8",
"formula_reduced": "SrAg",
"formula_anonymous": "AB",
"energy": -41.27452415,
"energy_per_atom": -2.579657759375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.27452415,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009334,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.088000Z",
"spacegroup": 62
},
{
"id": "mp-3054",
"created_at": "2022-09-04T14:43:11.301192Z",
"structure_string": "Li4 C2 O6\n1.0\n2.522176 4.209100 0.000000\n-2.522176 4.209100 0.000000\n0.000000 2.605767 5.788302\nLi C O\n4 2 6\ndirect\n0.749758 0.647945 0.161044 Li\n0.352055 0.250242 0.338956 Li\n0.250242 0.352055 0.838956 Li\n0.647945 0.749758 0.661044 Li\n0.934963 0.065037 0.750000 C\n0.065037 0.934963 0.250000 C\n0.680146 0.319854 0.750000 O\n0.319854 0.680146 0.250000 O\n0.211668 0.082082 0.685253 O\n0.917918 0.788332 0.814747 O\n0.788333 0.917918 0.314747 O\n0.082082 0.211667 0.185253 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"C",
"O"
],
"chemical_system": "C-Li-O",
"density": 1.9967525105358643,
"density_atomic": 0.09764172328786777,
"volume": 122.89828155348657,
"volume_molar": 6.16758958897673,
"formula_full": "Li4 C2 O6",
"formula_reduced": "Li2CO3",
"formula_anonymous": "AB2C3",
"energy": -82.75844158,
"energy_per_atom": -6.896536798333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.63644158,
"band_gap": 5.0574,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011616,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.330000Z",
"spacegroup": 15
},
{
"id": "mp-772414",
"created_at": "2022-09-04T14:43:11.301751Z",
"structure_string": "Na8 Li4 Mn4 P4 C4 O28\n1.0\n6.784662 0.000000 0.000000\n-0.120072 8.862248 0.000000\n-0.033357 -0.143716 10.247530\nNa Li Mn P C O\n8 4 4 4 4 28\ndirect\n0.241299 0.916706 0.879230 Na\n0.244277 0.917046 0.378355 Na\n0.998812 0.744562 0.623958 Na\n0.499887 0.743186 0.622832 Na\n0.501054 0.744848 0.125917 Na\n0.501102 0.254797 0.875100 Na\n0.502002 0.255638 0.377271 Na\n0.998744 0.254017 0.376381 Na\n0.026298 0.725044 0.115960 Li\n0.977394 0.271655 0.883370 Li\n0.760158 0.091885 0.628049 Li\n0.764997 0.088632 0.125437 Li\n0.751892 0.640112 0.889931 Mn\n0.752123 0.636951 0.387197 Mn\n0.247379 0.358048 0.613018 Mn\n0.246467 0.356161 0.110125 Mn\n0.244766 0.585613 0.854813 P\n0.246118 0.590715 0.351117 P\n0.753172 0.403547 0.649797 P\n0.753335 0.408707 0.145587 P\n0.759029 0.956043 0.867362 C\n0.751246 0.948212 0.363490 C\n0.249162 0.058226 0.634193 C\n0.240112 0.051901 0.131761 C\n0.253315 0.913342 0.645028 O\n0.225864 0.906523 0.140589 O\n0.747915 0.916686 0.989113 O\n0.752696 0.913535 0.487139 O\n0.752435 0.852084 0.775127 O\n0.755117 0.842690 0.273819 O\n0.068591 0.683453 0.902225 O\n0.435427 0.670984 0.899965 O\n0.067412 0.681696 0.401507 O\n0.434764 0.684086 0.387628 O\n0.243704 0.574015 0.702512 O\n0.747435 0.563625 0.589507 O\n0.230811 0.575445 0.198374 O\n0.769356 0.571536 0.090208 O\n0.230312 0.422397 0.908197 O\n0.769121 0.423297 0.801824 O\n0.252665 0.430048 0.409030 O\n0.756156 0.423868 0.297491 O\n0.566038 0.307970 0.614637 O\n0.929410 0.308198 0.600973 O\n0.562695 0.323099 0.102086 O\n0.926360 0.306253 0.099501 O\n0.246224 0.145165 0.737418 O\n0.245339 0.137534 0.236548 O\n0.247411 0.119728 0.519100 O\n0.249931 0.116595 0.018634 O\n0.776248 0.096322 0.834440 O\n0.746422 0.087573 0.327125 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.8333963203120023,
"density_atomic": 0.08439408897541516,
"volume": 616.1568971394207,
"volume_molar": 7.135737624650832,
"formula_full": "Na8 Li4 Mn4 P4 C4 O28",
"formula_reduced": "Na2LiMnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -375.50562012,
"energy_per_atom": -7.221261925384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.59762012,
"band_gap": 3.4319,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0041516,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.105000Z",
"spacegroup": 1
},
{
"id": "mp-1218215",
"created_at": "2022-09-04T14:43:11.327155Z",
"structure_string": "Ta8 Cu3 S24\n1.0\n0.000000 -3.429830 0.000000\n-9.608797 0.000000 -0.057689\n-0.132711 0.000000 -21.791394\nTa Cu S\n8 3 24\ndirect\n0.750000 0.446227 0.181894 Ta\n0.750000 0.946361 0.317954 Ta\n0.250000 0.552101 0.818108 Ta\n0.250000 0.055576 0.684399 Ta\n0.750000 0.334294 0.957169 Ta\n0.750000 0.833073 0.542324 Ta\n0.250000 0.667514 0.042360 Ta\n0.250000 0.167149 0.458141 Ta\n0.750000 0.681003 0.731592 Cu\n0.250000 0.818820 0.231733 Cu\n0.250000 0.318962 0.268198 Cu\n0.750000 0.479046 0.059194 S\n0.750000 0.979739 0.440626 S\n0.250000 0.523198 0.942440 S\n0.250000 0.019754 0.557621 S\n0.750000 0.223860 0.664249 S\n0.750000 0.729651 0.834675 S\n0.250000 0.767799 0.334873 S\n0.250000 0.268284 0.165735 S\n0.750000 0.366183 0.840025 S\n0.750000 0.862877 0.661144 S\n0.250000 0.637923 0.162131 S\n0.250000 0.137308 0.337946 S\n0.750000 0.473034 0.286456 S\n0.750000 0.973714 0.213085 S\n0.250000 0.526133 0.713729 S\n0.250000 0.027981 0.783778 S\n0.750000 0.350992 0.427611 S\n0.750000 0.851123 0.071950 S\n0.250000 0.648369 0.572805 S\n0.250000 0.150130 0.926856 S\n0.750000 0.302198 0.520544 S\n0.750000 0.804624 0.979892 S\n0.250000 0.696965 0.480461 S\n0.250000 0.196192 0.019220 S\n",
"nsites": 35,
"nelements": 3,
"elements": [
"Ta",
"Cu",
"S"
],
"chemical_system": "Cu-S-Ta",
"density": 5.5674373825125585,
"density_atomic": 0.0487368322351566,
"volume": 718.1426940332109,
"volume_molar": 12.356446826381738,
"formula_full": "Ta8 Cu3 S24",
"formula_reduced": "Ta8(CuS8)3",
"formula_anonymous": "A3B8C24",
"energy": -245.469971,
"energy_per_atom": -7.013427742857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.397971,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.778000Z",
"spacegroup": 6
},
{
"id": "mp-1104563",
"created_at": "2022-09-04T14:43:11.356965Z",
"structure_string": "Mn2 Ga12\n1.0\n3.801490 3.279966 0.000000\n-3.801490 3.279966 0.000000\n0.000000 0.000000 8.911217\nMn Ga\n2 12\ndirect\n0.447280 0.447280 0.250000 Mn\n0.552720 0.552720 0.750000 Mn\n0.673531 0.326469 0.500000 Ga\n0.673531 0.326469 0.000000 Ga\n0.326469 0.673531 0.500000 Ga\n0.326469 0.673531 0.000000 Ga\n0.131705 0.131705 0.400372 Ga\n0.868295 0.868295 0.599628 Ga\n0.131705 0.131705 0.099628 Ga\n0.868295 0.868295 0.900372 Ga\n0.958446 0.599424 0.250000 Ga\n0.400576 0.041554 0.750000 Ga\n0.041554 0.400576 0.750000 Ga\n0.599424 0.958446 0.250000 Ga\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mn",
"Ga"
],
"chemical_system": "Ga-Mn",
"density": 7.072995908528626,
"density_atomic": 0.0629996049758831,
"volume": 222.2236156140875,
"volume_molar": 9.559013524458349,
"formula_full": "Mn2 Ga12",
"formula_reduced": "MnGa6",
"formula_anonymous": "AB6",
"energy": -55.06322796,
"energy_per_atom": -3.933087711428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.06322796,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0094472,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.820000Z",
"spacegroup": 63
},
{
"id": "mp-1078015",
"created_at": "2022-09-04T14:43:11.864854Z",
"structure_string": "Al2 Fe1 S4\n1.0\n11.984639 -1.779385 0.000000\n11.984639 1.779385 0.000000\n11.720450 0.000000 3.070641\nAl Fe S\n2 1 4\ndirect\n0.759118 0.759118 0.759118 Al\n0.240882 0.240882 0.240882 Al\n0.000000 0.000000 0.000000 Fe\n0.879503 0.879503 0.879503 S\n0.120497 0.120497 0.120497 S\n0.304216 0.304216 0.304216 S\n0.695784 0.695784 0.695784 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Al",
"Fe",
"S"
],
"chemical_system": "Al-Fe-S",
"density": 3.018535860455202,
"density_atomic": 0.05344955796927662,
"volume": 130.9646003812356,
"volume_molar": 11.266960829613579,
"formula_full": "Al2 Fe1 S4",
"formula_reduced": "Al2FeS4",
"formula_anonymous": "AB2C4",
"energy": -39.93139374,
"energy_per_atom": -5.704484819999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.91939374,
"band_gap": 0.6271000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0188959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.184000Z",
"spacegroup": 166
},
{
"id": "mp-1202918",
"created_at": "2022-09-04T14:43:11.274202Z",
"structure_string": "Al16 Br48 N16\n1.0\n12.081360 0.000000 0.000000\n0.000000 12.809219 0.000000\n0.000000 0.000000 19.269713\nAl Br N\n16 48 16\ndirect\n0.697644 0.462384 0.290925 Al\n0.197644 0.037616 0.709075 Al\n0.302356 0.962384 0.209075 Al\n0.802356 0.537616 0.790925 Al\n0.302356 0.537616 0.709075 Al\n0.802356 0.962384 0.290925 Al\n0.697644 0.037616 0.790925 Al\n0.197644 0.462384 0.209075 Al\n0.715784 0.244654 0.034634 Al\n0.215784 0.255346 0.965366 Al\n0.284216 0.744654 0.465366 Al\n0.784216 0.755346 0.534634 Al\n0.284216 0.755346 0.965366 Al\n0.784216 0.744654 0.034634 Al\n0.715784 0.255346 0.534634 Al\n0.215784 0.244654 0.465366 Al\n0.639502 0.294012 0.275297 Br\n0.139502 0.205988 0.724703 Br\n0.360498 0.794012 0.224703 Br\n0.860498 0.705988 0.775297 Br\n0.360498 0.705988 0.724703 Br\n0.860498 0.794012 0.275297 Br\n0.639502 0.205988 0.775297 Br\n0.139502 0.294012 0.224703 Br\n0.858324 0.487857 0.349410 Br\n0.358324 0.012143 0.650590 Br\n0.141676 0.987857 0.150590 Br\n0.641676 0.512143 0.849410 Br\n0.141676 0.512143 0.650590 Br\n0.641676 0.987857 0.349410 Br\n0.858324 0.012143 0.849410 Br\n0.358324 0.487857 0.150590 Br\n0.934406 0.089096 0.303511 Br\n0.434406 0.410904 0.696489 Br\n0.065594 0.589096 0.196489 Br\n0.565594 0.910904 0.803511 Br\n0.065594 0.910904 0.696489 Br\n0.565594 0.589096 0.303511 Br\n0.934406 0.410904 0.803511 Br\n0.434406 0.089096 0.196489 Br\n0.865017 0.238487 0.106009 Br\n0.365017 0.261513 0.893991 Br\n0.134983 0.738487 0.393991 Br\n0.634983 0.761513 0.606009 Br\n0.134983 0.761513 0.893991 Br\n0.634983 0.738487 0.106009 Br\n0.865017 0.261513 0.606009 Br\n0.365017 0.238487 0.393991 Br\n0.602899 0.387742 0.042163 Br\n0.102899 0.112258 0.957837 Br\n0.397101 0.887742 0.457837 Br\n0.897101 0.612258 0.542163 Br\n0.397101 0.612258 0.957837 Br\n0.897101 0.887742 0.042163 Br\n0.602899 0.112258 0.542163 Br\n0.102899 0.387742 0.457837 Br\n0.631383 0.089173 0.008759 Br\n0.131383 0.410827 0.991241 Br\n0.368617 0.589173 0.491241 Br\n0.868617 0.910827 0.508759 Br\n0.368617 0.910827 0.991241 Br\n0.868617 0.589173 0.008759 Br\n0.631383 0.410827 0.508759 Br\n0.131383 0.089173 0.491241 Br\n0.756199 0.496693 0.195483 N\n0.256199 0.003307 0.804517 N\n0.243801 0.996693 0.304517 N\n0.743801 0.503307 0.695483 N\n0.243801 0.503307 0.804517 N\n0.743801 0.996693 0.195483 N\n0.756199 0.003307 0.695483 N\n0.256199 0.496693 0.304517 N\n0.799668 0.222372 0.446429 N\n0.299668 0.277628 0.553571 N\n0.200332 0.722372 0.053571 N\n0.700332 0.777628 0.946429 N\n0.200332 0.777628 0.553571 N\n0.700332 0.722372 0.446429 N\n0.799668 0.277628 0.946429 N\n0.299668 0.222372 0.053571 N\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Al",
"Br",
"N"
],
"chemical_system": "Al-Br-N",
"density": 2.5009104372714486,
"density_atomic": 0.026827256652368434,
"volume": 2982.0417732849783,
"volume_molar": 22.447844138652684,
"formula_full": "Al16 Br48 N16",
"formula_reduced": "AlBr3N",
"formula_anonymous": "ABC3",
"energy": -265.14511957,
"energy_per_atom": -3.3143139946250004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.36911957,
"band_gap": 0.3441999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.223000Z",
"spacegroup": 61
},
{
"id": "mp-1206202",
"created_at": "2022-09-04T14:43:11.290222Z",
"structure_string": "Th2 Te2 As1\n1.0\n3.255500 0.000000 0.000000\n0.000000 3.255500 0.000000\n0.000000 0.000000 16.334790\nTh Te As\n2 2 1\ndirect\n0.500000 0.500000 0.174963 Th\n0.500000 0.500000 0.825037 Th\n0.500000 0.500000 0.637327 Te\n0.500000 0.500000 0.362673 Te\n0.500000 0.500000 0.000000 As\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Th",
"Te",
"As"
],
"chemical_system": "As-Te-Th",
"density": 7.617786179926619,
"density_atomic": 0.028881586735702503,
"volume": 173.12068224489752,
"volume_molar": 20.851142338920116,
"formula_full": "Th2 Te2 As1",
"formula_reduced": "Th2Te2As",
"formula_anonymous": "AB2C2",
"energy": -24.77391227,
"energy_per_atom": -4.954782454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.77391227,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.69e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.554000Z",
"spacegroup": 123
},
{
"id": "mp-1023382",
"created_at": "2022-09-04T14:43:11.291985Z",
"structure_string": "Ca2 Mg12 Ni2\n1.0\n4.891852 0.000000 0.000000\n0.000000 6.252376 0.000000\n0.000000 0.000000 11.781443\nCa Mg Ni\n2 12 2\ndirect\n0.000000 0.500000 0.306656 Ca\n0.000000 0.000000 0.806656 Ca\n0.000000 0.257448 0.078297 Mg\n0.000000 0.742552 0.078297 Mg\n0.000000 0.000000 0.341145 Mg\n0.500000 0.759502 0.440381 Mg\n0.500000 0.240498 0.440381 Mg\n0.500000 0.000000 0.181364 Mg\n0.000000 0.757448 0.578297 Mg\n0.000000 0.242552 0.578297 Mg\n0.000000 0.500000 0.841145 Mg\n0.500000 0.259502 0.940381 Mg\n0.500000 0.740498 0.940381 Mg\n0.500000 0.500000 0.681364 Mg\n0.500000 0.500000 0.133478 Ni\n0.500000 0.000000 0.633478 Ni\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Ni"
],
"chemical_system": "Ca-Mg-Ni",
"density": 2.2543489879184344,
"density_atomic": 0.04440205798364173,
"volume": 360.3436580776188,
"volume_molar": 13.56275144322957,
"formula_full": "Ca2 Mg12 Ni2",
"formula_reduced": "CaMg6Ni",
"formula_anonymous": "ABC6",
"energy": -33.98269735,
"energy_per_atom": -2.123918584375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.98269735,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025062,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.339000Z",
"spacegroup": 38
},
{
"id": "mp-1355631",
"created_at": "2022-09-04T14:43:09.549492Z",
"structure_string": "Ca2 Cu6 P6 O26\n1.0\n6.225872 0.000000 0.000000\n0.000000 7.577332 0.000000\n0.000000 1.791731 10.063260\nCa Cu P O\n2 6 6 26\ndirect\n0.750000 0.337351 0.194842 Ca\n0.250000 0.662649 0.805158 Ca\n0.250000 0.648995 0.201640 Cu\n0.750000 0.351005 0.798360 Cu\n0.250000 0.234866 0.435434 Cu\n0.500000 0.000000 0.000000 Cu\n0.750000 0.765134 0.564566 Cu\n0.000000 0.000000 0.000000 Cu\n0.250000 0.790474 0.483695 P\n0.750000 0.209526 0.516305 P\n0.250000 0.257010 0.759799 P\n0.750000 0.742990 0.240201 P\n0.750000 0.687641 0.887148 P\n0.250000 0.312359 0.112852 P\n0.750000 0.635398 0.744182 O\n0.560845 0.247369 0.413373 O\n0.250000 0.196901 0.625759 O\n0.543593 0.794392 0.902265 O\n0.750000 0.353228 0.605829 O\n0.750000 0.119483 0.908161 O\n0.250000 0.646772 0.394171 O\n0.043593 0.205608 0.097735 O\n0.250000 0.975308 0.397917 O\n0.750000 0.024692 0.602083 O\n0.061515 0.378732 0.788847 O\n0.250000 0.880517 0.091839 O\n0.561515 0.621268 0.211153 O\n0.750000 0.497754 0.970006 O\n0.750000 0.803099 0.374241 O\n0.456407 0.205608 0.097735 O\n0.939155 0.247369 0.413373 O\n0.439155 0.752631 0.586627 O\n0.438485 0.378732 0.788847 O\n0.250000 0.364602 0.255818 O\n0.750000 0.919445 0.133486 O\n0.250000 0.080555 0.866514 O\n0.938485 0.621268 0.211153 O\n0.956407 0.794392 0.902265 O\n0.060845 0.752631 0.586627 O\n0.250000 0.502246 0.029994 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Cu",
"P",
"O"
],
"chemical_system": "Ca-Cu-O-P",
"density": 3.719058041003871,
"density_atomic": 0.08425676759875948,
"volume": 474.7393134102254,
"volume_molar": 7.147367424155332,
"formula_full": "Ca2 Cu6 P6 O26",
"formula_reduced": "CaCu3P3O13",
"formula_anonymous": "AB3C3D13",
"energy": -272.48122435,
"energy_per_atom": -6.81203060875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.61922435,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2851214,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.843000Z",
"spacegroup": 11
}
]
}