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=2",
"previous": null,
"results": [
{
"id": "mp-1042867",
"created_at": "2022-09-04T14:45:38.094716Z",
"structure_string": "Mg4 As8 W4 O28\n1.0\n10.221499 0.000000 0.000000\n0.000000 7.239146 0.000000\n0.000000 5.012996 9.427803\nMg As W O\n4 8 4 28\ndirect\n0.086179 0.659263 0.879053 Mg\n0.586179 0.340737 0.620947 Mg\n0.913821 0.340737 0.120947 Mg\n0.413821 0.659263 0.379053 Mg\n0.772088 0.578644 0.793703 As\n0.272088 0.421356 0.706297 As\n0.227912 0.421356 0.206297 As\n0.727912 0.578644 0.293703 As\n0.667878 0.023780 0.995407 As\n0.167878 0.976220 0.504593 As\n0.332122 0.976220 0.004593 As\n0.832122 0.023780 0.495407 As\n0.898389 0.157828 0.755841 W\n0.398389 0.842172 0.744159 W\n0.101611 0.842172 0.244159 W\n0.601611 0.157828 0.255841 W\n0.707752 0.154389 0.106706 O\n0.207752 0.845611 0.393294 O\n0.292248 0.845611 0.893294 O\n0.792248 0.154389 0.606706 O\n0.506546 0.631149 0.800195 O\n0.006546 0.368851 0.699805 O\n0.493454 0.368851 0.199805 O\n0.993454 0.631149 0.300195 O\n0.914024 0.495753 0.904407 O\n0.414024 0.504247 0.595593 O\n0.085976 0.504247 0.095593 O\n0.585976 0.495753 0.404407 O\n0.853616 0.757390 0.622944 O\n0.353616 0.242610 0.877056 O\n0.146384 0.242610 0.377056 O\n0.646384 0.757390 0.122944 O\n0.991147 0.053318 0.222201 O\n0.491147 0.946682 0.277799 O\n0.008853 0.946682 0.777799 O\n0.508853 0.053318 0.722201 O\n0.758416 0.366603 0.239876 O\n0.258416 0.633397 0.260124 O\n0.241584 0.633397 0.760124 O\n0.741584 0.366603 0.739876 O\n0.659123 0.013965 0.451894 O\n0.159123 0.986035 0.048106 O\n0.340877 0.986035 0.548106 O\n0.840877 0.013965 0.951894 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Mg",
"As",
"W",
"O"
],
"chemical_system": "As-Mg-O-W",
"density": 4.47486292852403,
"density_atomic": 0.06307252989729288,
"volume": 697.6095626994743,
"volume_molar": 9.547961322950636,
"formula_full": "Mg4 As8 W4 O28",
"formula_reduced": "MgAs2WO7",
"formula_anonymous": "ABC2D7",
"energy": -322.33754374,
"energy_per_atom": -7.325853266818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.34954374,
"band_gap": 2.7749,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.502000Z",
"spacegroup": 14
},
{
"id": "mp-29624",
"created_at": "2022-09-04T14:45:38.095436Z",
"structure_string": "Mg2 Al2 Se5\n1.0\n1.958863 -3.392849 0.000000\n1.958863 3.392849 0.000000\n0.000000 0.000000 16.500045\nMg Al Se\n2 2 5\ndirect\n0.333333 0.666667 0.597498 Mg\n0.666667 0.333333 0.402502 Mg\n0.333333 0.666667 0.176385 Al\n0.666667 0.333333 0.823615 Al\n0.666667 0.333333 0.111469 Se\n0.333333 0.666667 0.888531 Se\n0.666667 0.333333 0.683523 Se\n0.333333 0.666667 0.316477 Se\n0.000000 0.000000 0.500000 Se\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Mg",
"Al",
"Se"
],
"chemical_system": "Al-Mg-Se",
"density": 3.7657167627916097,
"density_atomic": 0.041035411263095956,
"volume": 219.32276838404437,
"volume_molar": 14.675473145351033,
"formula_full": "Mg2 Al2 Se5",
"formula_reduced": "Mg2Al2Se5",
"formula_anonymous": "A2B2C5",
"energy": -39.96213341,
"energy_per_atom": -4.4402370455555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.60213341,
"band_gap": 1.97,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0117824,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.843000Z",
"spacegroup": 164
},
{
"id": "mp-29289",
"created_at": "2022-09-04T14:45:38.096356Z",
"structure_string": "Ba4 Pt8 S12\n1.0\n6.889429 0.000000 0.000000\n0.000000 6.889429 0.000000\n0.000000 0.000000 12.424743\nBa Pt S\n4 8 12\ndirect\n0.678467 0.678467 0.000000 Ba\n0.178467 0.821533 0.750000 Ba\n0.821533 0.178467 0.250000 Ba\n0.321533 0.321533 0.500000 Ba\n0.750363 0.007065 0.625107 Pt\n0.992935 0.249637 0.874893 Pt\n0.007065 0.750363 0.374893 Pt\n0.250363 0.492935 0.124893 Pt\n0.749637 0.507065 0.624893 Pt\n0.492935 0.250363 0.875107 Pt\n0.507065 0.749637 0.375107 Pt\n0.249637 0.992935 0.125107 Pt\n0.256556 0.836284 0.495142 S\n0.743444 0.163716 0.995142 S\n0.836284 0.256556 0.504858 S\n0.336284 0.243444 0.245142 S\n0.663716 0.756556 0.745142 S\n0.243444 0.336284 0.754858 S\n0.756556 0.663716 0.254858 S\n0.243227 0.243227 0.000000 S\n0.756773 0.756773 0.500000 S\n0.743227 0.256773 0.750000 S\n0.256773 0.743227 0.250000 S\n0.163716 0.743444 0.004858 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Pt",
"S"
],
"chemical_system": "Ba-Pt-S",
"density": 7.024638791762322,
"density_atomic": 0.040696528987254725,
"volume": 589.7308836219493,
"volume_molar": 14.79767663204399,
"formula_full": "Ba4 Pt8 S12",
"formula_reduced": "BaPt2S3",
"formula_anonymous": "AB2C3",
"energy": -135.34283215,
"energy_per_atom": -5.639284672916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.30683215,
"band_gap": 0.9791999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.684000Z",
"spacegroup": 92
},
{
"id": "mp-1198232",
"created_at": "2022-09-04T14:45:38.098231Z",
"structure_string": "Nd16 Rh24 Pb76\n1.0\n14.580707 -0.000000 0.000000\n-0.000000 14.580707 0.000000\n-7.290354 -7.290354 14.502224\nNd Rh Pb\n16 24 76\ndirect\n0.545858 0.051633 0.364408 Nd\n0.318550 0.551633 0.364408 Nd\n0.431450 0.437225 0.135592 Nd\n0.204142 0.937225 0.135592 Nd\n0.818550 0.312775 0.364408 Nd\n0.045858 0.812775 0.364408 Nd\n0.704142 0.698367 0.135592 Nd\n0.931450 0.198367 0.135592 Nd\n0.687225 0.454142 0.635592 Nd\n0.187225 0.681450 0.635592 Nd\n0.301633 0.568550 0.864408 Nd\n0.801633 0.795858 0.864408 Nd\n0.948367 0.181450 0.635592 Nd\n0.448367 0.954142 0.635592 Nd\n0.562775 0.295858 0.864408 Nd\n0.062775 0.068550 0.864408 Nd\n0.870880 0.370880 0.741760 Rh\n0.370880 0.870880 0.741760 Rh\n0.379120 0.379120 0.758240 Rh\n0.879120 0.879120 0.758240 Rh\n0.629120 0.129120 0.258240 Rh\n0.129120 0.629120 0.258240 Rh\n0.620880 0.620880 0.241760 Rh\n0.120880 0.120880 0.241760 Rh\n0.749199 0.007635 0.499985 Rh\n0.250786 0.507635 0.499985 Rh\n0.499214 0.257650 0.000015 Rh\n0.000801 0.757650 0.000015 Rh\n0.750786 0.492350 0.499985 Rh\n0.249199 0.992350 0.499985 Rh\n0.500801 0.742365 0.000015 Rh\n0.999214 0.242365 0.000015 Rh\n0.507650 0.250801 0.500015 Rh\n0.007650 0.749214 0.500015 Rh\n0.257635 0.500786 0.999985 Rh\n0.757635 0.999199 0.999985 Rh\n0.992365 0.249214 0.500015 Rh\n0.492365 0.750801 0.500015 Rh\n0.742350 0.499199 0.999985 Rh\n0.242350 0.000786 0.999985 Rh\n0.663241 0.125000 0.750000 Pb\n0.586759 0.625000 0.750000 Pb\n0.163241 0.125000 0.750000 Pb\n0.086759 0.625000 0.750000 Pb\n0.375000 0.336759 0.250000 Pb\n0.875000 0.413241 0.250000 Pb\n0.375000 0.836759 0.250000 Pb\n0.875000 0.913241 0.250000 Pb\n0.671770 0.171770 1.000000 Pb\n0.828230 0.671770 0.000000 Pb\n0.921770 0.921770 0.500000 Pb\n0.078230 0.421770 0.500000 Pb\n0.328230 0.828230 0.000000 Pb\n0.171770 0.328230 0.000000 Pb\n0.578230 0.578230 0.500000 Pb\n0.421770 0.078230 0.500000 Pb\n0.825709 0.325709 0.000000 Pb\n0.674291 0.825709 0.000000 Pb\n0.075709 0.075709 0.500000 Pb\n0.924291 0.575709 0.500000 Pb\n0.174291 0.674291 1.000000 Pb\n0.325709 0.174291 0.000000 Pb\n0.424291 0.424291 0.500000 Pb\n0.575709 0.924291 0.500000 Pb\n0.828037 0.009941 0.673431 Pb\n0.345394 0.509941 0.673431 Pb\n0.404606 0.086509 0.826569 Pb\n0.921963 0.586509 0.826569 Pb\n0.845394 0.663491 0.673431 Pb\n0.328037 0.163491 0.673431 Pb\n0.421963 0.740059 0.826569 Pb\n0.904606 0.240059 0.826569 Pb\n0.336509 0.171963 0.326569 Pb\n0.836509 0.654606 0.326569 Pb\n0.259941 0.595394 0.173431 Pb\n0.759941 0.078037 0.173431 Pb\n0.990059 0.154606 0.326569 Pb\n0.490059 0.671963 0.326569 Pb\n0.913491 0.578037 0.173431 Pb\n0.413491 0.095394 0.173431 Pb\n0.509750 0.331527 0.672044 Pb\n0.662293 0.831527 0.672044 Pb\n0.087707 0.409483 0.827956 Pb\n0.240250 0.909483 0.827956 Pb\n0.162293 0.340517 0.672044 Pb\n0.009750 0.840517 0.672044 Pb\n0.740250 0.418473 0.827956 Pb\n0.587707 0.918473 0.827956 Pb\n0.659483 0.490250 0.327956 Pb\n0.159483 0.337707 0.327956 Pb\n0.581527 0.912293 0.172044 Pb\n0.081527 0.759750 0.172044 Pb\n0.668473 0.837707 0.327956 Pb\n0.168473 0.990250 0.327956 Pb\n0.590517 0.259750 0.172044 Pb\n0.090517 0.412293 0.172044 Pb\n0.704435 0.206524 0.588087 Pb\n0.383651 0.706524 0.588087 Pb\n0.366349 0.368437 0.911913 Pb\n0.045565 0.868437 0.911913 Pb\n0.883651 0.381563 0.588087 Pb\n0.204435 0.881563 0.588087 Pb\n0.545565 0.543476 0.911913 Pb\n0.866349 0.043476 0.911913 Pb\n0.618437 0.295565 0.411913 Pb\n0.118437 0.616349 0.411913 Pb\n0.456524 0.633651 0.088087 Pb\n0.956524 0.954435 0.088087 Pb\n0.793476 0.116349 0.411913 Pb\n0.293476 0.795565 0.411913 Pb\n0.631563 0.454435 0.088087 Pb\n0.131563 0.133651 0.088087 Pb\n0.000000 0.500000 0.000000 Pb\n0.500000 -0.000000 0.000000 Pb\n0.250000 0.250000 0.500000 Pb\n0.750000 0.750000 0.500000 Pb\n",
"nsites": 116,
"nelements": 3,
"elements": [
"Nd",
"Rh",
"Pb"
],
"chemical_system": "Nd-Pb-Rh",
"density": 11.05442967897988,
"density_atomic": 0.03762410818771236,
"volume": 3083.129556752773,
"volume_molar": 16.006069113863454,
"formula_full": "Nd16 Rh24 Pb76",
"formula_reduced": "Nd4Rh6Pb19",
"formula_anonymous": "A4B6C19",
"energy": -565.90635696,
"energy_per_atom": -4.87850307724138,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -565.90635696,
"band_gap": 0.0229000000000008,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012441,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.783000Z",
"spacegroup": 142
},
{
"id": "mp-697624",
"created_at": "2022-09-04T14:45:38.158696Z",
"structure_string": "Zr12 Al4 Ni2 H20\n1.0\n4.040400 -6.998178 0.000000\n4.040400 6.998178 0.000000\n0.000000 0.000000 7.223113\nZr Al Ni H\n12 4 2 20\ndirect\n0.578160 0.624790 0.750000 Zr\n0.375210 0.953370 0.750000 Zr\n0.046630 0.421840 0.750000 Zr\n0.624790 0.578160 0.250000 Zr\n0.953370 0.375210 0.250000 Zr\n0.421840 0.046630 0.250000 Zr\n0.262431 0.262431 0.000000 Zr\n0.737569 0.000000 0.000000 Zr\n0.000000 0.737569 0.000000 Zr\n0.262431 0.262431 0.500000 Zr\n0.737569 0.000000 0.500000 Zr\n0.000000 0.737569 0.500000 Zr\n0.666667 0.333333 0.948726 Al\n0.666667 0.333333 0.551274 Al\n0.333333 0.666667 0.448726 Al\n0.333333 0.666667 0.051274 Al\n0.000000 0.000000 0.750000 Ni\n0.000000 0.000000 0.250000 Ni\n0.878499 0.117723 0.750000 H\n0.882277 0.760776 0.750000 H\n0.239224 0.121501 0.750000 H\n0.117723 0.878499 0.250000 H\n0.760776 0.882277 0.250000 H\n0.121501 0.239224 0.250000 H\n0.595068 0.885728 0.750000 H\n0.114272 0.709341 0.750000 H\n0.290659 0.404932 0.750000 H\n0.885728 0.595068 0.250000 H\n0.709341 0.114272 0.250000 H\n0.404932 0.290659 0.250000 H\n0.720392 0.720392 0.000000 H\n0.279608 0.000000 0.000000 H\n0.000000 0.279608 0.000000 H\n0.720392 0.720392 0.500000 H\n0.279608 0.000000 0.500000 H\n0.000000 0.279608 0.500000 H\n0.000000 0.000000 0.000000 H\n0.000000 0.000000 0.500000 H\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Zr",
"Al",
"Ni",
"H"
],
"chemical_system": "Al-H-Ni-Zr",
"density": 5.448060445088613,
"density_atomic": 0.09302931962935077,
"volume": 408.4733732483516,
"volume_molar": 6.473379343193662,
"formula_full": "Zr12 Al4 Ni2 H20",
"formula_reduced": "Zr6Al2NiH10",
"formula_anonymous": "AB2C6D10",
"energy": -217.41557929,
"energy_per_atom": -5.7214626128947375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.83557929,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015686,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.137000Z",
"spacegroup": 190
},
{
"id": "mp-1075715",
"created_at": "2022-09-04T14:45:38.114697Z",
"structure_string": "Mg10 Si18\n1.0\n6.871134 0.000000 0.000000\n3.269379 6.386289 0.000000\n2.881994 0.047340 12.482827\nMg Si\n10 18\ndirect\n0.458777 0.056343 0.277787 Mg\n0.831716 0.914735 0.554911 Mg\n0.103845 0.407231 0.462475 Mg\n0.654458 0.544218 0.635143 Mg\n0.608306 0.364385 0.437070 Mg\n0.315055 0.942538 0.528501 Mg\n0.803739 0.772666 0.829925 Mg\n0.350489 0.809632 0.101236 Mg\n0.212294 0.180969 0.890937 Mg\n0.915259 0.585780 0.051555 Mg\n0.336883 0.715721 0.857285 Si\n0.510374 0.349274 0.103200 Si\n0.079116 0.256147 0.692176 Si\n0.004089 0.810618 0.294197 Si\n0.236224 0.490695 0.753668 Si\n0.963821 0.274003 0.219952 Si\n0.603710 0.185165 0.720953 Si\n0.646611 0.615166 0.253007 Si\n0.821821 0.190173 0.838792 Si\n0.036697 0.077971 0.381594 Si\n0.847828 0.058207 0.147410 Si\n0.977035 0.920735 0.968284 Si\n0.445647 0.931989 0.718449 Si\n0.358437 0.501819 0.274773 Si\n0.272507 0.213937 0.078903 Si\n0.639416 0.503616 0.946519 Si\n0.726670 0.717597 0.405692 Si\n0.238827 0.608812 0.575844 Si\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.2693558472234203,
"density_atomic": 0.051117322033115156,
"volume": 547.7595242931712,
"volume_molar": 11.781017706871845,
"formula_full": "Mg10 Si18",
"formula_reduced": "Mg5Si9",
"formula_anonymous": "A5B9",
"energy": -109.15582138,
"energy_per_atom": -3.8984221921428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.43382138,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000586,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.928000Z",
"spacegroup": 1
},
{
"id": "mp-740733",
"created_at": "2022-09-04T14:45:38.147737Z",
"structure_string": "Na4 Al4 H32 N16\n1.0\n6.283350 0.000000 0.000000\n0.000000 9.361372 0.000000\n0.000000 1.507553 14.599794\nNa Al H N\n4 4 32 16\ndirect\n0.699806 0.199879 0.711212 Na\n0.199806 0.800121 0.788788 Na\n0.300194 0.800121 0.288788 Na\n0.800194 0.199879 0.211212 Na\n0.708051 0.764155 0.619285 Al\n0.208051 0.235845 0.880715 Al\n0.291949 0.235845 0.380715 Al\n0.791949 0.764155 0.119285 Al\n0.264807 0.489131 0.558463 H\n0.764807 0.510869 0.941537 H\n0.735193 0.510869 0.441537 H\n0.235193 0.489131 0.058463 H\n0.320941 0.432208 0.535106 H\n0.820941 0.567792 0.964894 H\n0.679059 0.567792 0.464894 H\n0.179059 0.432208 0.035106 H\n0.655564 0.294066 0.890799 H\n0.155564 0.705934 0.609201 H\n0.344436 0.705934 0.109201 H\n0.844436 0.294066 0.390799 H\n0.145835 0.165671 0.616686 H\n0.645835 0.834329 0.883314 H\n0.854165 0.834329 0.383314 H\n0.354165 0.165671 0.116686 H\n0.246350 0.980281 0.586160 H\n0.746350 0.019719 0.913840 H\n0.753650 0.019719 0.413840 H\n0.253650 0.980281 0.086160 H\n0.216712 0.944442 0.045428 H\n0.716712 0.055558 0.454572 H\n0.783288 0.055558 0.954572 H\n0.283288 0.944442 0.545428 H\n0.737310 0.308650 0.926309 H\n0.237310 0.691350 0.573691 H\n0.262690 0.691350 0.073691 H\n0.762690 0.308650 0.426309 H\n0.623728 0.756295 0.897219 H\n0.123728 0.243705 0.602781 H\n0.376272 0.243705 0.102781 H\n0.876272 0.756295 0.397219 H\n0.498527 0.560834 0.729037 N\n0.998527 0.439166 0.770963 N\n0.501473 0.439166 0.270963 N\n0.001473 0.560834 0.229037 N\n0.770148 0.951926 0.677685 N\n0.270148 0.048074 0.822315 N\n0.229852 0.048074 0.322315 N\n0.729852 0.951926 0.177685 N\n0.577902 0.931599 0.681586 N\n0.077902 0.068401 0.818414 N\n0.422098 0.068401 0.318414 N\n0.922098 0.931599 0.181586 N\n0.022070 0.558671 0.776388 N\n0.522070 0.441329 0.723612 N\n0.977930 0.441329 0.223612 N\n0.477930 0.558671 0.276388 N\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Na",
"Al",
"H",
"N"
],
"chemical_system": "Al-H-N-Na",
"density": 0.8822083642227984,
"density_atomic": 0.065209450973242,
"volume": 858.7712235605081,
"volume_molar": 9.23507355164073,
"formula_full": "Na4 Al4 H32 N16",
"formula_reduced": "NaAl(H2N)4",
"formula_anonymous": "ABC4D8",
"energy": -261.5428627,
"energy_per_atom": -4.6704082625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.03886270000004,
"band_gap": 0.0252,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0275194,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.831000Z",
"spacegroup": 14
},
{
"id": "mp-1519151",
"created_at": "2022-09-04T14:45:38.158758Z",
"structure_string": "Sr2 Dy1 Mn1 O6\n1.0\n0.000000 -4.106454 -4.106454\n4.106454 -0.000000 -4.106454\n4.106454 -4.106454 0.000000\nSr Dy Mn O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 -0.000000 Dy\n0.500000 0.500000 0.500000 Mn\n0.732562 0.267438 0.267438 O\n0.267438 0.732562 0.732562 O\n0.732562 0.267438 0.732562 O\n0.267438 0.732562 0.267438 O\n0.732562 0.732562 0.267438 O\n0.267438 0.267438 0.732562 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Dy",
"Mn",
"O"
],
"chemical_system": "Dy-Mn-O-Sr",
"density": 5.859193534247335,
"density_atomic": 0.07220530677742527,
"volume": 138.49397566892497,
"volume_molar": 8.340302158902814,
"formula_full": "Sr2 Dy1 Mn1 O6",
"formula_reduced": "Sr2DyMnO6",
"formula_anonymous": "ABC2D6",
"energy": -75.18931475000001,
"energy_per_atom": -7.5189314750000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.39931475,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0006673,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.234000Z",
"spacegroup": 225
},
{
"id": "mp-1214307",
"created_at": "2022-09-04T14:45:38.165216Z",
"structure_string": "Cr3 Hg1 F6\n1.0\n8.659914 0.000000 0.000000\n-3.930774 8.084024 0.000000\n-0.024043 -2.853787 16.310491\nCr Hg F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.000000 Hg\n0.370626 0.017082 0.917984 F\n0.629374 0.982918 0.082016 F\n0.016967 0.073375 0.610068 F\n0.983033 0.926625 0.389932 F\n0.107734 0.365852 0.974268 F\n0.892266 0.634148 0.025732 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cr",
"Hg",
"F"
],
"chemical_system": "Cr-F-Hg",
"density": 0.6843274225400277,
"density_atomic": 0.00875773483816434,
"volume": 1141.8477705470293,
"volume_molar": 68.76368000726393,
"formula_full": "Cr3 Hg1 F6",
"formula_reduced": "Cr3HgF6",
"formula_anonymous": "AB3C6",
"energy": -57.15639089,
"energy_per_atom": -5.715639089,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.38739089,
"band_gap": 1.1538,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.854000Z",
"spacegroup": 2
},
{
"id": "mp-655656",
"created_at": "2022-09-04T14:45:38.177089Z",
"structure_string": "Ti4 O8\n1.0\n3.135762 -5.769836 0.000000\n3.135762 5.769836 0.000000\n0.000000 0.000000 10.463535\nTi O\n4 8\ndirect\n0.754203 0.245797 0.000458 Ti\n0.746283 0.746283 0.057324 Ti\n0.245797 0.754203 0.000458 Ti\n0.253717 0.253717 0.057324 Ti\n0.118914 0.390506 0.961763 O\n0.000000 0.000000 0.139456 O\n0.756308 0.243692 0.156037 O\n0.881086 0.609494 0.961763 O\n0.243692 0.756308 0.156037 O\n0.390506 0.118914 0.961763 O\n0.609494 0.881086 0.961763 O\n0.500000 0.500000 0.147352 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 1.4010542312714398,
"density_atomic": 0.031693212098392445,
"volume": 378.6299717032679,
"volume_molar": 19.00135821293247,
"formula_full": "Ti4 O8",
"formula_reduced": "TiO2",
"formula_anonymous": "AB2",
"energy": -109.52317939,
"energy_per_atom": -9.126931615833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.02717939,
"band_gap": 2.8326,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.85e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.993000Z",
"spacegroup": 35
},
{
"id": "mp-1184416",
"created_at": "2022-09-04T14:45:38.180517Z",
"structure_string": "Gd2 Zn1 Rh1\n1.0\n0.000000 3.546663 3.546663\n3.546663 0.000000 3.546663\n3.546663 3.546663 0.000000\nGd Zn Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Gd\n0.750000 0.750000 0.750000 Gd\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Gd",
"Zn",
"Rh"
],
"chemical_system": "Gd-Rh-Zn",
"density": 8.98544589576782,
"density_atomic": 0.04483015319082415,
"volume": 89.22565985830093,
"volume_molar": 13.433237076764247,
"formula_full": "Gd2 Zn1 Rh1",
"formula_reduced": "Gd2ZnRh",
"formula_anonymous": "ABC2",
"energy": -39.01924797,
"energy_per_atom": -9.7548119925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.01924797,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.2097759,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.741000Z",
"spacegroup": 225
},
{
"id": "mp-1175029",
"created_at": "2022-09-04T14:45:38.091879Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.979025 0.000000 0.000000\n-1.309901 7.510957 0.000000\n-1.252239 -0.494851 9.664903\nLi Mn Co O\n7 2 3 12\ndirect\n0.742282 0.743100 0.755515 Li\n0.909495 0.588562 0.238970 Li\n0.085114 0.415592 0.752780 Li\n0.262244 0.252175 0.252710 Li\n0.427432 0.087741 0.750378 Li\n0.564403 0.906850 0.243074 Li\n0.349568 0.670743 0.009867 Li\n0.992770 0.993669 0.000330 Mn\n0.166360 0.833150 0.500425 Mn\n0.494796 0.497784 0.500410 Co\n0.669703 0.346552 0.995271 Co\n0.838665 0.168320 0.499389 Co\n0.397246 0.892285 0.890264 O\n0.498538 0.698861 0.383212 O\n0.699421 0.520905 0.883952 O\n0.882480 0.369212 0.383909 O\n0.013775 0.209612 0.888897 O\n0.231391 0.040427 0.386076 O\n0.107711 0.628958 0.617611 O\n0.312897 0.439473 0.113225 O\n0.451400 0.297785 0.615490 O\n0.601547 0.121687 0.101512 O\n0.835707 0.966908 0.618403 O\n0.965055 0.809651 0.118331 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.0485850998612944,
"density_atomic": 0.11097989728927812,
"volume": 216.25538125559848,
"volume_molar": 5.426334775119498,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.0005136,
"energy_per_atom": -6.541688066666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.5065136,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.360000Z",
"spacegroup": 1
}
]
}