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_uncorrected&page=134",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_uncorrected&page=132",
"results": [
{
"id": "mp-1208729",
"created_at": "2022-09-04T14:46:57.901906Z",
"structure_string": "Y30 Ni56 P42\n1.0\n0.000000 0.000000 -3.838171\n-11.992710 -20.771983 0.000000\n-11.992710 20.771983 0.000000\nY Ni P\n30 56 42\ndirect\n0.750000 0.612955 0.757526 Y\n0.250000 0.387045 0.242474 Y\n0.750000 0.144571 0.387045 Y\n0.250000 0.855429 0.612955 Y\n0.750000 0.242474 0.855429 Y\n0.250000 0.757526 0.144571 Y\n0.750000 0.467131 0.584829 Y\n0.250000 0.532869 0.415171 Y\n0.750000 0.117697 0.532869 Y\n0.250000 0.882302 0.467131 Y\n0.750000 0.415171 0.882302 Y\n0.250000 0.584829 0.117697 Y\n0.750000 0.586881 0.907088 Y\n0.250000 0.413119 0.092912 Y\n0.750000 0.320207 0.413119 Y\n0.250000 0.679793 0.586881 Y\n0.750000 0.092912 0.679793 Y\n0.250000 0.907088 0.320207 Y\n0.750000 0.439198 0.732469 Y\n0.250000 0.560802 0.267531 Y\n0.750000 0.293271 0.560802 Y\n0.250000 0.706729 0.439198 Y\n0.750000 0.267531 0.706729 Y\n0.250000 0.732469 0.293271 Y\n0.750000 0.757523 0.929553 Y\n0.250000 0.242477 0.070447 Y\n0.750000 0.172030 0.242477 Y\n0.250000 0.827970 0.757523 Y\n0.750000 0.070447 0.827970 Y\n0.250000 0.929553 0.172030 Y\n0.750000 0.610876 0.629712 Ni\n0.250000 0.389124 0.370288 Ni\n0.750000 0.018836 0.389124 Ni\n0.250000 0.981164 0.610876 Ni\n0.750000 0.370288 0.981164 Ni\n0.250000 0.629712 0.018836 Ni\n0.750000 0.691866 0.185563 Ni\n0.250000 0.308134 0.814437 Ni\n0.750000 0.493697 0.308134 Ni\n0.250000 0.506303 0.691866 Ni\n0.750000 0.814437 0.506303 Ni\n0.250000 0.185563 0.493697 Ni\n0.750000 0.992595 0.536352 Ni\n0.250000 0.007405 0.463648 Ni\n0.750000 0.543757 0.007405 Ni\n0.250000 0.456243 0.992595 Ni\n0.750000 0.463648 0.456243 Ni\n0.250000 0.536352 0.543757 Ni\n0.750000 0.666667 0.333333 Ni\n0.250000 0.333333 0.666667 Ni\n0.750000 0.898258 0.964164 Ni\n0.250000 0.101742 0.035836 Ni\n0.750000 0.065906 0.101742 Ni\n0.250000 0.934094 0.898258 Ni\n0.750000 0.035836 0.934094 Ni\n0.250000 0.964164 0.065906 Ni\n0.750000 0.714848 0.031316 Ni\n0.250000 0.285152 0.968684 Ni\n0.750000 0.316467 0.285152 Ni\n0.250000 0.683533 0.714848 Ni\n0.750000 0.968684 0.683533 Ni\n0.250000 0.031316 0.316467 Ni\n0.750000 0.886054 0.061016 Ni\n0.250000 0.113946 0.938984 Ni\n0.750000 0.174962 0.113946 Ni\n0.250000 0.825038 0.886054 Ni\n0.750000 0.938984 0.825038 Ni\n0.250000 0.061016 0.174962 Ni\n0.750000 0.840427 0.359686 Ni\n0.250000 0.159573 0.640314 Ni\n0.750000 0.519259 0.159573 Ni\n0.250000 0.480741 0.840427 Ni\n0.750000 0.640314 0.480741 Ni\n0.250000 0.359686 0.519259 Ni\n0.750000 0.757899 0.800548 Ni\n0.250000 0.242101 0.199452 Ni\n0.750000 0.042649 0.242101 Ni\n0.250000 0.957351 0.757899 Ni\n0.750000 0.199452 0.957351 Ni\n0.250000 0.800548 0.042649 Ni\n0.750000 0.864050 0.211740 Ni\n0.250000 0.135950 0.788260 Ni\n0.750000 0.347689 0.135950 Ni\n0.250000 0.652311 0.864050 Ni\n0.750000 0.788260 0.652311 Ni\n0.250000 0.211740 0.347689 Ni\n0.750000 0.993330 0.131365 P\n0.250000 0.006670 0.868635 P\n0.750000 0.138035 0.006670 P\n0.250000 0.861965 0.993330 P\n0.750000 0.868635 0.861965 P\n0.250000 0.131365 0.138035 P\n0.750000 0.823072 0.106102 P\n0.250000 0.176928 0.893898 P\n0.750000 0.283030 0.176928 P\n0.250000 0.716970 0.823072 P\n0.750000 0.893898 0.716970 P\n0.250000 0.106102 0.283030 P\n0.750000 0.798250 0.252515 P\n0.250000 0.201750 0.747485 P\n0.750000 0.454265 0.201750 P\n0.250000 0.545735 0.798250 P\n0.750000 0.747485 0.545735 P\n0.250000 0.252515 0.454265 P\n0.750000 0.946330 0.425458 P\n0.250000 0.053670 0.574542 P\n0.750000 0.479128 0.053670 P\n0.250000 0.520872 0.946330 P\n0.750000 0.574542 0.520872 P\n0.250000 0.425458 0.479128 P\n0.750000 0.652658 0.080371 P\n0.250000 0.347342 0.919629 P\n0.750000 0.427713 0.347342 P\n0.250000 0.572287 0.652658 P\n0.750000 0.919629 0.572287 P\n0.250000 0.080371 0.427713 P\n0.750000 0.773705 0.399937 P\n0.250000 0.226295 0.600063 P\n0.750000 0.626232 0.226295 P\n0.250000 0.373768 0.773705 P\n0.750000 0.600063 0.373768 P\n0.250000 0.399937 0.626232 P\n0.750000 0.969477 0.278338 P\n0.250000 0.030523 0.721662 P\n0.750000 0.308862 0.030523 P\n0.250000 0.691138 0.969477 P\n0.750000 0.721662 0.691138 P\n0.250000 0.278338 0.308862 P\n",
"nsites": 128,
"nelements": 3,
"elements": [
"Y",
"Ni",
"P"
],
"chemical_system": "Ni-P-Y",
"density": 6.299863735933786,
"density_atomic": 0.06693609367985105,
"volume": 1912.2717350703463,
"volume_molar": 8.996851218721137,
"formula_full": "Y30 Ni56 P42",
"formula_reduced": "Y15(Ni4P3)7",
"formula_anonymous": "A15B21C28",
"energy": -880.59644081,
"energy_per_atom": -6.879659693828125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -880.59644081,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010514,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.246000Z",
"spacegroup": 176
},
{
"id": "mp-1221605",
"created_at": "2022-09-04T14:47:38.783023Z",
"structure_string": "Na9 Mg15 Si24 H9 O72\n1.0\n-5.347689 0.000000 0.000000\n2.217262 9.811894 0.000000\n-0.981409 -4.786681 -27.409153\nNa Mg Si H O\n9 15 24 9 72\ndirect\n0.543308 0.276887 0.482214 Na\n0.454363 0.730608 0.516869 Na\n0.475946 0.881257 0.817685 Na\n0.524101 0.118826 0.182294 Na\n0.963488 0.812881 0.667573 Na\n0.037445 0.188476 0.331755 Na\n0.546367 0.454972 0.852404 Na\n0.453540 0.544955 0.147571 Na\n0.999997 0.499973 0.999963 Na\n0.521849 0.354698 0.725937 Mg\n0.477972 0.645314 0.274159 Mg\n0.491825 0.960133 0.940374 Mg\n0.508157 0.039858 0.059643 Mg\n0.021553 0.328289 0.666703 Mg\n0.977471 0.671389 0.333856 Mg\n0.035456 0.393364 0.785681 Mg\n0.964528 0.606710 0.214420 Mg\n0.522209 0.298821 0.607042 Mg\n0.475830 0.697879 0.393113 Mg\n0.999998 0.999989 0.999990 Mg\n0.036398 0.283327 0.548029 Mg\n0.981720 0.726645 0.455963 Mg\n0.995107 0.926933 0.877679 Mg\n0.004923 0.073076 0.122347 Mg\n0.708260 0.692751 0.947171 Si\n0.291711 0.307232 0.052841 Si\n0.309825 0.579326 0.612011 Si\n0.690803 0.421465 0.388055 Si\n0.767196 0.999531 0.443681 Si\n0.222648 0.989181 0.551804 Si\n0.780141 0.211583 0.887015 Si\n0.219846 0.788410 0.112999 Si\n0.734525 0.077556 0.721637 Si\n0.264911 0.922702 0.278780 Si\n0.276997 0.240038 0.940179 Si\n0.722988 0.759961 0.059835 Si\n0.196647 0.648718 0.890034 Si\n0.803333 0.351262 0.109964 Si\n0.812055 0.665855 0.780595 Si\n0.187949 0.334137 0.219409 Si\n0.737376 0.025796 0.609254 Si\n0.261494 0.973505 0.391205 Si\n0.814521 0.562451 0.555258 Si\n0.183524 0.436323 0.444605 Si\n0.221380 0.092804 0.779051 Si\n0.778449 0.907473 0.221165 Si\n0.306436 0.630884 0.724106 Si\n0.693576 0.369153 0.275995 Si\n0.743307 0.197439 0.995300 H\n0.256682 0.802544 0.004687 H\n0.752943 0.526096 0.665129 H\n0.247145 0.473659 0.334806 H\n0.265080 0.123679 0.665252 H\n0.734738 0.876382 0.333912 H\n0.634496 0.070339 0.516968 H\n0.625610 0.220000 0.813938 H\n0.374332 0.779952 0.186078 H\n0.603839 0.701158 0.741834 O\n0.396107 0.298816 0.258192 O\n0.966705 0.948645 0.586924 O\n0.036108 0.053991 0.415218 O\n0.460352 0.028050 0.748383 O\n0.539619 0.972286 0.252106 O\n0.809299 0.243643 0.724194 O\n0.190656 0.756556 0.275966 O\n0.539314 0.050442 0.417265 O\n0.464696 0.951825 0.581301 O\n0.609504 0.632787 0.595566 O\n0.391275 0.366194 0.404809 O\n0.297426 0.155913 0.551751 O\n0.703689 0.838080 0.446174 O\n0.790173 0.103370 0.498719 O\n0.199225 0.888967 0.500237 O\n0.312234 0.222873 0.666130 O\n0.687583 0.777730 0.334127 O\n0.714827 0.048237 0.885995 O\n0.285153 0.951734 0.113982 O\n0.263680 0.813891 0.889461 O\n0.736297 0.186073 0.110498 O\n0.200358 0.040600 0.830271 O\n0.799505 0.959553 0.169920 O\n0.284202 0.663015 0.668157 O\n0.715531 0.336675 0.331891 O\n0.726960 0.428654 0.666811 O\n0.273116 0.571016 0.333059 O\n0.100960 0.713108 0.754573 O\n0.899030 0.286896 0.245460 O\n0.706593 0.100705 0.997622 O\n0.293405 0.899263 0.002342 O\n0.810982 0.190182 0.607945 O\n0.190343 0.809569 0.391160 O\n0.892364 0.364607 0.418629 O\n0.106064 0.633798 0.581296 O\n0.237682 0.413030 0.609534 O\n0.763605 0.586958 0.390342 O\n0.563525 0.291216 0.916924 O\n0.436418 0.708785 0.083066 O\n0.208880 0.076269 0.940937 O\n0.791134 0.923707 0.059043 O\n0.794060 0.763795 0.831733 O\n0.205875 0.236203 0.168272 O\n0.962756 0.019881 0.743912 O\n0.037098 0.980360 0.256315 O\n0.198918 0.380337 0.494410 O\n0.793478 0.615027 0.505060 O\n0.746037 0.498912 0.778501 O\n0.253966 0.501081 0.221437 O\n0.192932 0.540798 0.840481 O\n0.807035 0.459266 0.159506 O\n0.749341 0.396633 0.555764 O\n0.250451 0.601496 0.444303 O\n0.059912 0.292610 0.911821 O\n0.940137 0.707388 0.088168 O\n0.916671 0.605352 0.920077 O\n0.083257 0.394625 0.079907 O\n0.787451 0.261024 0.832057 O\n0.212566 0.738961 0.167942 O\n0.297688 0.260423 0.780635 O\n0.702251 0.739789 0.219448 O\n0.782917 0.855274 0.943981 O\n0.217037 0.144684 0.055986 O\n0.708678 0.990720 0.665225 O\n0.286641 0.010102 0.335325 O\n0.416237 0.617335 0.927325 O\n0.583792 0.382628 0.072650 O\n0.718825 0.666131 0.004515 O\n0.281152 0.333871 0.995490 O\n0.235608 0.465921 0.724959 O\n0.764333 0.534057 0.275001 O\n",
"nsites": 129,
"nelements": 5,
"elements": [
"Na",
"Mg",
"Si",
"H",
"O"
],
"chemical_system": "H-Mg-Na-O-Si",
"density": 2.7786366546378276,
"density_atomic": 0.08969641901110252,
"volume": 1438.1845052703,
"volume_molar": 6.713914364022255,
"formula_full": "Na9 Mg15 Si24 H9 O72",
"formula_reduced": "Na3Mg5Si8(HO8)3",
"formula_anonymous": "A3B3C5D8E24",
"energy": -930.0418029,
"energy_per_atom": -7.209626379069768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -880.5778029,
"band_gap": 3.8525,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053124,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.589000Z",
"spacegroup": 1
},
{
"id": "mp-558842",
"created_at": "2022-09-04T14:47:24.414087Z",
"structure_string": "Sm28 B4 P8 O68\n1.0\n17.622502 0.000000 0.000000\n0.000000 6.824817 0.000000\n0.000000 5.293453 12.195576\nSm B P O\n28 4 8 68\ndirect\n0.724306 0.204287 0.820051 Sm\n0.865064 0.221394 0.568066 Sm\n0.225447 0.282001 0.405316 Sm\n0.365064 0.778606 0.931934 Sm\n0.018843 0.801827 0.711211 Sm\n0.346535 0.813613 0.425961 Sm\n0.105606 0.310487 0.698276 Sm\n0.846535 0.186387 0.074039 Sm\n0.224306 0.795713 0.679949 Sm\n0.445612 0.282496 0.493063 Sm\n0.518843 0.198173 0.788789 Sm\n0.725447 0.717999 0.094684 Sm\n0.774553 0.717999 0.594684 Sm\n0.481157 0.801827 0.211211 Sm\n0.653465 0.186387 0.574039 Sm\n0.153465 0.813613 0.925961 Sm\n0.134936 0.778606 0.431934 Sm\n0.981157 0.198173 0.288789 Sm\n0.554388 0.717504 0.506937 Sm\n0.634936 0.221394 0.068066 Sm\n0.274553 0.282001 0.905316 Sm\n0.605606 0.689513 0.801724 Sm\n0.394394 0.310487 0.198276 Sm\n0.894394 0.689513 0.301724 Sm\n0.054388 0.282496 0.993063 Sm\n0.945612 0.717504 0.006937 Sm\n0.275694 0.795713 0.179949 Sm\n0.775694 0.204287 0.320051 Sm\n0.932260 0.749103 0.499276 B\n0.067740 0.250897 0.500724 B\n0.432260 0.250897 0.000724 B\n0.567740 0.749103 0.999276 B\n0.801405 0.715688 0.835488 P\n0.062645 0.779962 0.182707 P\n0.937355 0.220038 0.817293 P\n0.301405 0.284312 0.664512 P\n0.437355 0.779962 0.682707 P\n0.198595 0.284312 0.164512 P\n0.698595 0.715688 0.335488 P\n0.562645 0.220038 0.317293 P\n0.143604 0.203586 0.881279 O\n0.257507 0.628875 0.374608 O\n0.867712 0.044631 0.260039 O\n0.242493 0.628875 0.874608 O\n0.258515 0.425320 0.192494 O\n0.356396 0.203586 0.381279 O\n0.639818 0.285863 0.262139 O\n0.172367 0.120148 0.277425 O\n0.012627 0.197143 0.582357 O\n0.133807 0.425177 0.094560 O\n0.139818 0.714137 0.237861 O\n0.512627 0.802857 0.917643 O\n0.764757 0.833020 0.902027 O\n0.235243 0.166980 0.097973 O\n0.122906 0.401815 0.500867 O\n0.632288 0.044631 0.760039 O\n0.643604 0.796414 0.618721 O\n0.672367 0.879852 0.222575 O\n0.957238 0.367160 0.097785 O\n0.241485 0.425320 0.692494 O\n0.741485 0.574680 0.807506 O\n0.420853 0.159224 0.926744 O\n0.609203 0.316881 0.875486 O\n0.530977 0.020904 0.303097 O\n0.860182 0.285863 0.762139 O\n0.109203 0.683119 0.624514 O\n0.265216 0.903168 0.992836 O\n0.487373 0.197143 0.082357 O\n0.734784 0.096832 0.007164 O\n0.079147 0.159224 0.426744 O\n0.564556 0.149182 0.444764 O\n0.622906 0.598185 0.999133 O\n0.633807 0.574823 0.405440 O\n0.030977 0.979096 0.196903 O\n0.742493 0.371125 0.625392 O\n0.935444 0.149182 0.944764 O\n0.920853 0.840776 0.573256 O\n0.457238 0.632840 0.402215 O\n0.890797 0.316881 0.375486 O\n0.758515 0.574680 0.307506 O\n0.132288 0.955369 0.739961 O\n0.377094 0.401815 0.000867 O\n0.504447 0.406799 0.271133 O\n0.995553 0.406799 0.771133 O\n0.435444 0.850818 0.555236 O\n0.367712 0.955369 0.239961 O\n0.390797 0.683119 0.124514 O\n0.877094 0.598185 0.499133 O\n0.579147 0.840776 0.073256 O\n0.360182 0.714137 0.737861 O\n0.987373 0.802857 0.417643 O\n0.004447 0.593201 0.228867 O\n0.969023 0.020904 0.803097 O\n0.866193 0.574823 0.905440 O\n0.469023 0.979096 0.696903 O\n0.765216 0.096832 0.507164 O\n0.827633 0.879852 0.722575 O\n0.495553 0.593201 0.728867 O\n0.327633 0.120148 0.777425 O\n0.366193 0.425177 0.594560 O\n0.735243 0.833020 0.402027 O\n0.042762 0.632840 0.902215 O\n0.542762 0.367160 0.597785 O\n0.757507 0.371125 0.125392 O\n0.064556 0.850818 0.055236 O\n0.856396 0.796414 0.118721 O\n0.264757 0.166980 0.597973 O\n0.234784 0.903168 0.492836 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Sm",
"B",
"P",
"O"
],
"chemical_system": "B-O-P-Sm",
"density": 6.327439572280407,
"density_atomic": 0.07363136629235895,
"volume": 1466.766208998184,
"volume_molar": 8.1787709005543,
"formula_full": "Sm28 B4 P8 O68",
"formula_reduced": "Sm7BP2O17",
"formula_anonymous": "AB2C7D17",
"energy": -927.26810895,
"energy_per_atom": -8.585815823611112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -880.55210895,
"band_gap": 4.5175,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004394,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.410000Z",
"spacegroup": 14
},
{
"id": "mp-1182691",
"created_at": "2022-09-04T14:41:18.221679Z",
"structure_string": "Mg16 Si24 O92\n1.0\n13.569356 0.000000 0.000000\n0.000000 27.886439 0.000000\n0.000000 0.000000 5.284506\nMg Si O\n16 24 92\ndirect\n0.500000 0.522018 0.750000 Mg\n-0.000000 0.977982 0.750000 Mg\n0.500000 0.477982 0.250000 Mg\n-0.000000 0.022018 0.250000 Mg\n0.500000 0.411495 0.750000 Mg\n-0.000000 0.088505 0.750000 Mg\n0.500000 0.588505 0.250000 Mg\n-0.000000 0.911495 0.250000 Mg\n0.500000 0.654865 0.750000 Mg\n-0.000000 0.845135 0.750000 Mg\n0.500000 0.345135 0.250000 Mg\n-0.000000 0.154865 0.250000 Mg\n0.500000 0.301081 0.750000 Mg\n-0.000000 0.198919 0.750000 Mg\n0.500000 0.698919 0.250000 Mg\n-0.000000 0.801081 0.250000 Mg\n0.295378 0.528701 0.085869 Si\n0.704622 0.528701 0.414131 Si\n0.204622 0.971299 0.085869 Si\n0.795378 0.971299 0.414131 Si\n0.704622 0.471299 0.914131 Si\n0.295378 0.471299 0.585869 Si\n0.795378 0.028701 0.914131 Si\n0.204622 0.028701 0.585869 Si\n0.293746 0.640593 0.078236 Si\n0.706254 0.640593 0.421764 Si\n0.206254 0.859407 0.078236 Si\n0.793746 0.859407 0.421764 Si\n0.706254 0.359407 0.921764 Si\n0.293746 0.359407 0.578236 Si\n0.793746 0.140593 0.921764 Si\n0.206254 0.140593 0.578236 Si\n0.292109 0.695755 0.569554 Si\n0.707891 0.695755 0.930446 Si\n0.207891 0.804245 0.569554 Si\n0.792109 0.804245 0.930446 Si\n0.707891 0.304245 0.430446 Si\n0.292109 0.304245 0.069554 Si\n0.792109 0.195755 0.430446 Si\n0.207891 0.195755 0.069554 Si\n0.500000 0.203718 0.750000 O\n-0.000000 0.296282 0.750000 O\n0.500000 0.796282 0.250000 O\n-0.000000 0.703718 0.250000 O\n0.500000 0.985287 0.750000 O\n-0.000000 0.514713 0.750000 O\n0.500000 0.014713 0.250000 O\n-0.000000 0.485287 0.250000 O\n0.250000 0.750000 0.579357 O\n0.750000 0.750000 0.920643 O\n0.750000 0.250000 0.420643 O\n0.250000 0.250000 0.079357 O\n0.416870 0.529108 0.096689 O\n0.583130 0.529108 0.403311 O\n0.083130 0.970892 0.096689 O\n0.916870 0.970892 0.403311 O\n0.583130 0.470892 0.903311 O\n0.416870 0.470892 0.596689 O\n0.916870 0.029108 0.903311 O\n0.083130 0.029108 0.596689 O\n0.414793 0.644491 0.093766 O\n0.585207 0.644491 0.406234 O\n0.085207 0.855509 0.093766 O\n0.914793 0.855509 0.406234 O\n0.585207 0.355509 0.906234 O\n0.414793 0.355509 0.593766 O\n0.914793 0.144491 0.906234 O\n0.085207 0.144491 0.593766 O\n0.411708 0.697107 0.555125 O\n0.588292 0.697107 0.944875 O\n0.088292 0.802893 0.555125 O\n0.911708 0.802893 0.944875 O\n0.588292 0.302893 0.444875 O\n0.411708 0.302893 0.055125 O\n0.911708 0.197107 0.444875 O\n0.088292 0.197107 0.055125 O\n0.255179 0.500370 0.834994 O\n0.744821 0.500370 0.665006 O\n0.244821 0.999630 0.834994 O\n0.755179 0.999630 0.665006 O\n0.744821 0.499630 0.165006 O\n0.255179 0.499630 0.334994 O\n0.755179 0.000370 0.165006 O\n0.244821 0.000370 0.334994 O\n0.257359 0.584342 0.085244 O\n0.742641 0.584342 0.414756 O\n0.242641 0.915658 0.085244 O\n0.757359 0.915658 0.414756 O\n0.742641 0.415658 0.914756 O\n0.257359 0.415658 0.585244 O\n0.757359 0.084342 0.914756 O\n0.242641 0.084342 0.585244 O\n0.254309 0.666226 0.819927 O\n0.745691 0.666226 0.680073 O\n0.245691 0.833774 0.819927 O\n0.754309 0.833774 0.680073 O\n0.745691 0.333774 0.180073 O\n0.254309 0.333774 0.319927 O\n0.754309 0.166226 0.180073 O\n0.245691 0.166226 0.319927 O\n0.245166 0.668314 0.321453 O\n0.754834 0.668314 0.178547 O\n0.254834 0.831686 0.321453 O\n0.745166 0.831686 0.178547 O\n0.754834 0.331686 0.678547 O\n0.245166 0.331686 0.821453 O\n0.745166 0.168314 0.678547 O\n0.254834 0.168314 0.821453 O\n0.454901 0.587643 0.661963 O\n0.545099 0.587643 0.838037 O\n0.045099 0.912357 0.661963 O\n0.954901 0.912357 0.838037 O\n0.545099 0.412357 0.338037 O\n0.454901 0.412357 0.161963 O\n0.954901 0.087643 0.338037 O\n0.045099 0.087643 0.161963 O\n0.446793 0.770574 0.092876 O\n0.553207 0.770574 0.407124 O\n0.053207 0.729426 0.092876 O\n0.946793 0.729426 0.407124 O\n0.553207 0.229426 0.907124 O\n0.446793 0.229426 0.592876 O\n0.946793 0.270574 0.907124 O\n0.053207 0.270574 0.592876 O\n0.471988 0.919014 0.341985 O\n0.528012 0.919014 0.158015 O\n0.028012 0.580986 0.341985 O\n0.971988 0.580986 0.158015 O\n0.528012 0.080986 0.658015 O\n0.471988 0.080986 0.841985 O\n0.971988 0.419014 0.658015 O\n0.028012 0.419014 0.841985 O\n",
"nsites": 132,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 2.104986244713366,
"density_atomic": 0.0660111409660585,
"volume": 1999.6624519468849,
"volume_molar": 9.122915725841573,
"formula_full": "Mg16 Si24 O92",
"formula_reduced": "Mg4Si6O23",
"formula_anonymous": "A4B6C23",
"energy": -880.30288791,
"energy_per_atom": -6.668961272045454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -880.30288791,
"band_gap": 0.0816,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0527449,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.004000Z",
"spacegroup": 52
},
{
"id": "mp-652068",
"created_at": "2022-09-04T14:39:47.217937Z",
"structure_string": "K16 S32 N16 O64 F32\n1.0\n12.177711 0.000000 0.000000\n0.000000 14.267658 0.000000\n0.000000 0.000000 14.619302\nK S N O F\n16 32 16 64 32\ndirect\n0.004256 0.340242 0.552934 K\n0.128111 0.891302 0.220403 K\n0.628111 0.108698 0.279597 K\n0.871889 0.608698 0.720403 K\n0.495744 0.340242 0.052934 K\n0.004256 0.840242 0.947066 K\n0.628111 0.608698 0.220403 K\n0.128111 0.391302 0.279597 K\n0.504256 0.159758 0.552934 K\n0.495744 0.840242 0.447066 K\n0.504256 0.659758 0.947066 K\n0.371889 0.891302 0.720403 K\n0.995744 0.659758 0.447066 K\n0.371889 0.391302 0.779597 K\n0.995744 0.159758 0.052934 K\n0.871889 0.108698 0.779597 K\n0.298825 0.638360 0.326842 S\n0.798825 0.361640 0.173158 S\n0.350532 0.051674 0.340544 S\n0.850532 0.448326 0.340544 S\n0.681583 0.625230 0.529871 S\n0.318417 0.374770 0.470129 S\n0.318417 0.874770 0.029871 S\n0.025224 0.333470 0.835224 S\n0.798825 0.861640 0.326842 S\n0.181583 0.874770 0.529871 S\n0.649468 0.448326 0.840544 S\n0.201175 0.138360 0.673158 S\n0.974776 0.166530 0.335224 S\n0.181583 0.374770 0.970129 S\n0.149468 0.551674 0.659456 S\n0.850532 0.948326 0.159456 S\n0.474776 0.833470 0.164776 S\n0.149468 0.051674 0.840544 S\n0.649468 0.948326 0.659456 S\n0.701175 0.861640 0.826842 S\n0.201175 0.638360 0.826842 S\n0.818417 0.625230 0.029871 S\n0.298825 0.138360 0.173158 S\n0.525224 0.666530 0.664776 S\n0.681583 0.125230 0.970129 S\n0.025224 0.833470 0.664776 S\n0.474776 0.333470 0.335224 S\n0.350532 0.551674 0.159456 S\n0.974776 0.666530 0.164776 S\n0.525224 0.166530 0.835224 S\n0.701175 0.361640 0.673158 S\n0.818417 0.125230 0.470129 S\n0.616027 0.894275 0.750080 N\n0.645527 0.639229 0.633469 N\n0.854473 0.139229 0.366531 N\n0.616027 0.394275 0.749920 N\n0.116027 0.105725 0.749920 N\n0.383973 0.605725 0.250080 N\n0.883973 0.894275 0.250080 N\n0.883973 0.394275 0.249920 N\n0.383973 0.105725 0.249920 N\n0.645527 0.139229 0.866531 N\n0.145527 0.860771 0.633469 N\n0.145527 0.360771 0.866531 N\n0.354473 0.860771 0.133469 N\n0.854473 0.639229 0.133469 N\n0.116027 0.605725 0.750080 N\n0.354473 0.360771 0.366531 N\n0.727623 0.022997 0.667939 O\n0.549490 0.966704 0.609104 O\n0.299078 0.886407 0.529812 O\n0.022755 0.327091 0.737469 O\n0.867351 0.185952 0.537114 O\n0.791611 0.424222 0.655474 O\n0.272377 0.977003 0.332061 O\n0.299078 0.386407 0.970188 O\n0.632649 0.685952 0.462886 O\n0.291611 0.575778 0.844526 O\n0.799078 0.613593 0.529812 O\n0.200922 0.886407 0.029812 O\n0.450510 0.533296 0.109104 O\n0.522755 0.672909 0.762531 O\n0.791611 0.924222 0.844526 O\n0.527926 0.260198 0.386626 O\n0.799078 0.113593 0.970188 O\n0.141571 0.678195 0.901279 O\n0.358429 0.178195 0.098721 O\n0.132649 0.814048 0.462886 O\n0.641571 0.321805 0.598721 O\n0.022755 0.827091 0.762531 O\n0.227623 0.977003 0.832061 O\n0.549490 0.466704 0.890896 O\n0.049490 0.033296 0.890896 O\n0.772377 0.022997 0.167939 O\n0.272377 0.477003 0.167939 O\n0.708389 0.924222 0.344526 O\n0.358429 0.678195 0.401279 O\n0.477245 0.827091 0.262531 O\n0.708389 0.424222 0.155474 O\n0.950510 0.966704 0.109104 O\n0.141571 0.178195 0.598721 O\n0.367351 0.814048 0.962886 O\n0.972074 0.760198 0.613374 O\n0.977245 0.672909 0.262531 O\n0.641571 0.821805 0.901279 O\n0.977245 0.172909 0.237469 O\n0.772377 0.522997 0.332061 O\n0.027926 0.239802 0.386626 O\n0.858429 0.321805 0.098721 O\n0.027926 0.739802 0.113374 O\n0.522755 0.172909 0.737469 O\n0.858429 0.821805 0.401279 O\n0.477245 0.327091 0.237469 O\n0.867351 0.685952 0.962886 O\n0.450510 0.033296 0.390896 O\n0.367351 0.314048 0.537114 O\n0.972074 0.260198 0.886626 O\n0.200922 0.386407 0.470188 O\n0.632649 0.185952 0.037114 O\n0.472074 0.239802 0.886626 O\n0.727623 0.522997 0.832061 O\n0.472074 0.739802 0.613374 O\n0.700922 0.113593 0.470188 O\n0.700922 0.613593 0.029812 O\n0.208389 0.575778 0.344526 O\n0.227623 0.477003 0.667939 O\n0.049490 0.533296 0.609104 O\n0.950510 0.466704 0.390896 O\n0.132649 0.314048 0.037114 O\n0.208389 0.075778 0.155474 O\n0.527926 0.760198 0.113374 O\n0.291611 0.075778 0.655474 O\n0.738954 0.272031 0.222487 F\n0.761046 0.272031 0.722487 F\n0.366345 0.476643 0.493729 F\n0.454361 0.073466 0.857994 F\n0.866345 0.523357 0.006271 F\n0.045639 0.573466 0.142006 F\n0.954361 0.426534 0.857994 F\n0.954361 0.926534 0.642006 F\n0.366345 0.976643 0.006271 F\n0.633655 0.523357 0.506271 F\n0.238954 0.227969 0.222487 F\n0.289156 0.130368 0.401372 F\n0.261046 0.227969 0.722487 F\n0.761046 0.772031 0.777513 F\n0.545639 0.926534 0.142006 F\n0.454361 0.573466 0.642006 F\n0.738954 0.772031 0.277513 F\n0.789156 0.369632 0.401372 F\n0.710844 0.869632 0.598628 F\n0.210844 0.630368 0.598628 F\n0.866345 0.023357 0.493729 F\n0.238954 0.727969 0.277513 F\n0.710844 0.369632 0.901372 F\n0.045639 0.073466 0.357994 F\n0.289156 0.630368 0.098628 F\n0.261046 0.727969 0.777513 F\n0.133655 0.476643 0.993729 F\n0.210844 0.130368 0.901372 F\n0.789156 0.869632 0.098628 F\n0.545639 0.426534 0.357994 F\n0.133655 0.976643 0.506271 F\n0.633655 0.023357 0.993729 F\n",
"nsites": 160,
"nelements": 5,
"elements": [
"K",
"S",
"N",
"O",
"F"
],
"chemical_system": "F-K-N-O-S",
"density": 2.2930994836325214,
"density_atomic": 0.0629904906401762,
"volume": 2540.065942873444,
"volume_molar": 9.56039665479125,
"formula_full": "K16 S32 N16 O64 F32",
"formula_reduced": "KS2N(O2F)2",
"formula_anonymous": "ABC2D2E4",
"energy": -944.37389105,
"energy_per_atom": -5.9023368190625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -879.84589105,
"band_gap": 5.4398,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.433000Z",
"spacegroup": 61
},
{
"id": "mp-727112",
"created_at": "2022-09-04T14:43:48.318299Z",
"structure_string": "Sr8 Cu8 C32 O80\n1.0\n7.490384 0.000000 0.000000\n0.000000 17.649561 0.000000\n0.000000 0.000000 18.652318\nSr Cu C O\n8 8 32 80\ndirect\n0.797020 0.943655 0.041255 Sr\n0.702980 0.443655 0.958745 Sr\n0.297020 0.056345 0.458745 Sr\n0.202980 0.556345 0.541255 Sr\n0.202980 0.056345 0.958745 Sr\n0.297020 0.556345 0.041255 Sr\n0.702980 0.943655 0.541255 Sr\n0.797020 0.443655 0.458745 Sr\n0.640144 0.795824 0.167417 Cu\n0.859856 0.295824 0.832583 Cu\n0.140144 0.204176 0.332583 Cu\n0.359856 0.704176 0.667417 Cu\n0.359856 0.204176 0.832583 Cu\n0.140144 0.704176 0.167417 Cu\n0.859856 0.795824 0.667417 Cu\n0.640144 0.295824 0.332583 Cu\n0.511773 0.831242 0.951211 C\n0.988227 0.331242 0.048789 C\n0.011773 0.168758 0.548789 C\n0.488227 0.668758 0.451211 C\n0.488227 0.168758 0.048789 C\n0.011773 0.668758 0.951211 C\n0.988227 0.831242 0.451211 C\n0.511773 0.331242 0.548789 C\n0.272019 0.915894 0.109131 C\n0.227981 0.415894 0.890869 C\n0.772019 0.084106 0.390869 C\n0.727981 0.584106 0.609131 C\n0.727981 0.084106 0.890869 C\n0.772019 0.584106 0.109131 C\n0.227981 0.915894 0.609131 C\n0.272019 0.415894 0.390869 C\n0.344165 0.715336 0.240586 C\n0.155835 0.215336 0.759414 C\n0.844165 0.284664 0.259414 C\n0.655835 0.784664 0.740586 C\n0.655835 0.284664 0.759414 C\n0.844165 0.784664 0.240586 C\n0.155835 0.715336 0.740586 C\n0.344165 0.215336 0.259414 C\n0.888297 0.034099 0.200695 C\n0.611703 0.534099 0.799305 C\n0.388297 0.965901 0.299305 C\n0.111703 0.465901 0.700695 C\n0.111703 0.965901 0.799305 C\n0.388297 0.465901 0.200695 C\n0.611703 0.034099 0.700695 C\n0.888297 0.534099 0.299305 C\n0.503543 0.898093 0.957844 O\n0.996457 0.398093 0.042156 O\n0.003543 0.101907 0.542156 O\n0.496457 0.601907 0.457844 O\n0.496457 0.101907 0.042156 O\n0.003543 0.601907 0.957844 O\n0.996457 0.898093 0.457844 O\n0.503543 0.398093 0.542156 O\n0.519112 0.765799 0.944595 O\n0.980888 0.265799 0.055405 O\n0.019112 0.234201 0.555405 O\n0.480888 0.734201 0.444595 O\n0.480888 0.234201 0.055405 O\n0.019112 0.734201 0.944595 O\n0.980888 0.765799 0.444595 O\n0.519112 0.265799 0.555405 O\n0.416745 0.941095 0.114234 O\n0.083255 0.441095 0.885766 O\n0.916745 0.058905 0.385766 O\n0.583255 0.558905 0.614234 O\n0.583255 0.058905 0.885766 O\n0.916745 0.558905 0.114234 O\n0.083255 0.941095 0.614234 O\n0.416745 0.441095 0.385766 O\n0.128291 0.889726 0.104301 O\n0.371709 0.389726 0.895699 O\n0.628291 0.110274 0.395699 O\n0.871709 0.610274 0.604301 O\n0.871709 0.110274 0.895699 O\n0.628291 0.610274 0.104301 O\n0.371709 0.889726 0.604301 O\n0.128291 0.389726 0.395699 O\n0.436053 0.770291 0.220849 O\n0.063947 0.270291 0.779151 O\n0.936053 0.229709 0.279151 O\n0.563947 0.729709 0.720849 O\n0.563947 0.229709 0.779151 O\n0.936053 0.729709 0.220849 O\n0.063947 0.770291 0.720849 O\n0.436053 0.270291 0.279151 O\n0.329581 0.672870 0.290879 O\n0.170419 0.172870 0.709121 O\n0.829581 0.327130 0.209121 O\n0.670419 0.827130 0.790879 O\n0.670419 0.327130 0.709121 O\n0.829581 0.827130 0.290879 O\n0.170419 0.672870 0.790879 O\n0.329581 0.172870 0.209121 O\n0.780993 0.989471 0.181540 O\n0.719007 0.489471 0.818460 O\n0.280993 0.010529 0.318460 O\n0.219007 0.510529 0.681540 O\n0.219007 0.010529 0.818460 O\n0.280993 0.510529 0.181540 O\n0.719007 0.989471 0.681540 O\n0.780993 0.489471 0.318460 O\n0.990941 0.077627 0.223741 O\n0.509059 0.577627 0.776259 O\n0.490941 0.922373 0.276259 O\n0.009059 0.422373 0.723741 O\n0.009059 0.922373 0.776259 O\n0.490941 0.422373 0.223741 O\n0.509059 0.077627 0.723741 O\n0.990941 0.577627 0.276259 O\n0.005766 0.952769 0.948338 O\n0.494234 0.452769 0.051662 O\n0.505766 0.047231 0.551662 O\n0.994234 0.547231 0.448338 O\n0.994234 0.047231 0.051662 O\n0.505766 0.547231 0.948338 O\n0.494234 0.952769 0.448338 O\n0.005766 0.452769 0.551662 O\n0.765531 0.825818 0.095533 O\n0.734469 0.325818 0.904467 O\n0.265531 0.174182 0.404467 O\n0.234469 0.674182 0.595533 O\n0.234469 0.174182 0.904467 O\n0.265531 0.674182 0.095533 O\n0.734469 0.825818 0.595533 O\n0.765531 0.325818 0.404467 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Sr",
"Cu",
"C",
"O"
],
"chemical_system": "C-Cu-O-Sr",
"density": 1.9351204231151538,
"density_atomic": 0.05190858235883433,
"volume": 2465.8735450558042,
"volume_molar": 11.601435613036138,
"formula_full": "Sr8 Cu8 C32 O80",
"formula_reduced": "SrCu(C2O5)2",
"formula_anonymous": "ABC4D10",
"energy": -934.58170702,
"energy_per_atom": -7.30141958609375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -879.62170702,
"band_gap": 1.0392,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9700287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.463000Z",
"spacegroup": 61
},
{
"id": "mp-1205160",
"created_at": "2022-09-04T14:43:55.053354Z",
"structure_string": "Rb18 Fe14 P20 O80\n1.0\n-9.396981 0.000008 3.522561\n-0.001552 0.000019 -13.682004\n0.000023 -16.779745 0.000023\nRb Fe P O\n18 14 20 80\ndirect\n0.919069 0.706641 0.427674 Rb\n0.580931 0.293359 0.927678 Rb\n0.080931 0.293359 0.572326 Rb\n0.419069 0.706641 0.072322 Rb\n0.966297 0.357053 0.783404 Rb\n0.533703 0.642949 0.283398 Rb\n0.033703 0.642947 0.216596 Rb\n0.466297 0.357051 0.716602 Rb\n0.261673 0.780279 0.816932 Rb\n0.238321 0.219720 0.316932 Rb\n0.738327 0.219721 0.183068 Rb\n0.761679 0.780280 0.683068 Rb\n-0.000000 0.500000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.344849 0.955215 0.408841 Rb\n0.155152 0.044784 0.908835 Rb\n0.655151 0.044785 0.591159 Rb\n0.844848 0.955216 0.091165 Rb\n-0.000000 -0.000000 0.500000 Fe\n0.500000 -0.000000 0.000000 Fe\n0.987945 0.588653 0.632018 Fe\n0.512052 0.411351 0.132021 Fe\n0.012055 0.411347 0.367982 Fe\n0.487948 0.588649 0.867979 Fe\n0.359476 0.719877 0.556900 Fe\n0.140535 0.280124 0.056898 Fe\n0.640524 0.280123 0.443100 Fe\n0.859465 0.719876 0.943102 Fe\n0.307684 0.056218 0.688750 Fe\n0.192315 0.943785 0.188753 Fe\n0.692316 0.943782 0.311250 Fe\n0.807685 0.056215 0.811247 Fe\n0.681702 0.572286 0.043065 P\n0.818299 0.427714 0.543064 P\n0.318298 0.427714 0.956935 P\n0.181701 0.572286 0.456936 P\n0.658436 0.818299 0.472065 P\n0.841566 0.181701 0.972065 P\n0.341564 0.181701 0.527935 P\n0.158434 0.818299 0.027935 P\n0.143999 0.845982 0.597108 P\n0.356002 0.154018 0.097108 P\n0.856001 0.154018 0.402892 P\n0.643998 0.845982 0.902892 P\n0.998986 0.933764 0.301199 P\n0.501014 0.066236 0.801199 P\n0.001014 0.066236 0.698801 P\n0.498986 0.933764 0.198801 P\n0.279277 0.560637 0.703363 P\n0.220723 0.439364 0.203362 P\n0.720723 0.439363 0.296637 P\n0.779277 0.560636 0.796638 P\n0.138622 0.609447 0.538527 O\n0.361377 0.390553 0.038526 O\n0.861378 0.390553 0.461473 O\n0.638623 0.609447 0.961474 O\n0.825625 0.542762 0.542749 O\n0.674375 0.457238 0.042748 O\n0.174375 0.457238 0.457251 O\n0.325625 0.542762 0.957252 O\n0.337981 0.651664 0.449995 O\n0.162020 0.348337 0.949993 O\n0.662019 0.348336 0.550005 O\n0.837980 0.651663 0.050007 O\n0.915152 0.423161 0.613716 O\n0.584848 0.576839 0.113716 O\n0.084848 0.576839 0.386284 O\n0.415152 0.423161 0.886284 O\n0.812181 0.881054 0.498474 O\n0.687817 0.118946 0.998474 O\n0.187819 0.118946 0.501526 O\n0.312184 0.881054 0.001526 O\n0.644361 0.711506 0.440358 O\n0.855638 0.288493 0.940358 O\n0.355639 0.288494 0.559642 O\n0.144362 0.711507 0.059642 O\n0.559160 0.810777 0.546552 O\n0.940844 0.189225 0.046551 O\n0.440840 0.189223 0.453448 O\n0.059156 0.810775 0.953449 O\n0.392872 0.115067 0.590732 O\n0.107129 0.884934 0.090734 O\n0.607128 0.884933 0.409268 O\n0.892871 0.115066 0.909266 O\n0.025019 0.741701 0.617064 O\n0.474980 0.258299 0.117064 O\n0.974981 0.258299 0.382936 O\n0.525020 0.741701 0.882936 O\n0.102608 0.898344 0.524491 O\n0.397392 0.101656 0.024490 O\n0.897392 0.101656 0.475509 O\n0.602608 0.898344 0.975510 O\n0.170656 0.916425 0.672419 O\n0.329345 0.083576 0.172419 O\n0.829344 0.083575 0.327581 O\n0.670655 0.916424 0.827581 O\n0.286458 0.829887 0.574704 O\n0.213544 0.170113 0.074703 O\n0.713542 0.170113 0.425296 O\n0.786456 0.829887 0.925297 O\n0.044939 0.985382 0.382742 O\n0.455061 0.014618 0.882742 O\n0.955061 0.014618 0.617258 O\n0.544939 0.985382 0.117258 O\n0.164435 0.122873 0.704813 O\n0.335565 0.877128 0.204813 O\n0.835565 0.877127 0.295187 O\n0.664435 0.122872 0.795187 O\n0.445612 0.987080 0.730880 O\n0.054388 0.012921 0.230880 O\n0.554388 0.012920 0.269120 O\n0.945612 0.987079 0.769120 O\n0.419897 0.144066 0.783793 O\n0.080104 0.855934 0.283793 O\n0.580103 0.855934 0.216207 O\n0.919896 0.144066 0.716207 O\n0.748908 0.551929 0.319593 O\n0.751091 0.448070 0.819593 O\n0.251092 0.448071 0.680407 O\n0.248909 0.551930 0.180407 O\n0.846997 0.588338 0.712699 O\n0.653003 0.411662 0.212699 O\n0.153003 0.411662 0.287301 O\n0.346998 0.588338 0.787301 O\n0.140194 0.588973 0.706473 O\n0.359806 0.411028 0.206472 O\n0.859806 0.411027 0.293527 O\n0.640194 0.588972 0.793528 O\n0.386512 0.638671 0.642845 O\n0.113491 0.361329 0.142845 O\n0.613488 0.361329 0.357155 O\n0.886509 0.638671 0.857155 O\n",
"nsites": 132,
"nelements": 4,
"elements": [
"Rb",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P-Rb",
"density": 3.247779131748235,
"density_atomic": 0.06118318006422282,
"volume": 2157.4556906235034,
"volume_molar": 9.842804433634658,
"formula_full": "Rb18 Fe14 P20 O80",
"formula_reduced": "Rb9Fe7(PO4)10",
"formula_anonymous": "A7B9C10D40",
"energy": -966.15447989,
"energy_per_atom": -7.319352120378787,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -879.61047989,
"band_gap": 2.4262,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 70.0000134,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.016000Z",
"spacegroup": 14
},
{
"id": "mp-558239",
"created_at": "2022-09-04T14:45:36.225624Z",
"structure_string": "Rb16 U20 O68\n1.0\n7.094972 0.000000 0.000000\n0.000000 14.583588 0.000000\n0.000000 0.000000 18.866112\nRb U O\n16 20 68\ndirect\n0.767908 0.527404 0.054758 Rb\n0.204449 0.059762 0.310257 Rb\n0.704449 0.440238 0.810257 Rb\n0.767908 0.972596 0.945242 Rb\n0.267908 0.527404 0.445242 Rb\n0.795551 0.940238 0.689743 Rb\n0.295551 0.559762 0.189743 Rb\n0.704449 0.059762 0.189743 Rb\n0.295551 0.940238 0.810257 Rb\n0.795551 0.559762 0.310257 Rb\n0.732092 0.027404 0.445242 Rb\n0.732092 0.472596 0.554758 Rb\n0.232092 0.027404 0.054758 Rb\n0.232092 0.472596 0.945242 Rb\n0.204449 0.440238 0.689743 Rb\n0.267908 0.972596 0.554758 Rb\n0.025661 0.817802 0.188653 U\n0.075386 0.706456 0.602641 U\n0.625488 0.750000 0.500000 U\n0.525661 0.682198 0.688653 U\n0.924614 0.206456 0.602641 U\n0.025661 0.682198 0.811347 U\n0.424614 0.293544 0.102641 U\n0.974339 0.182198 0.811347 U\n0.424614 0.206456 0.897359 U\n0.575386 0.706456 0.897359 U\n0.575386 0.793544 0.102641 U\n0.374512 0.250000 0.500000 U\n0.125488 0.750000 0.000000 U\n0.474339 0.317802 0.311347 U\n0.525661 0.817802 0.311347 U\n0.874512 0.250000 0.000000 U\n0.474339 0.182198 0.688653 U\n0.974339 0.317802 0.188653 U\n0.075386 0.793544 0.397359 U\n0.924614 0.293544 0.397359 U\n0.295960 0.334228 0.209756 O\n0.569509 0.918198 0.078006 O\n0.995039 0.305578 0.789837 O\n0.495039 0.305578 0.710163 O\n0.125430 0.629928 0.031998 O\n0.610042 0.290542 0.420062 O\n0.374570 0.129928 0.468002 O\n0.456874 0.444974 0.323565 O\n0.389958 0.709458 0.579938 O\n0.584766 0.670520 0.128535 O\n0.261056 0.795782 0.115586 O\n0.430491 0.418198 0.078006 O\n0.543126 0.944974 0.323565 O\n0.889958 0.709458 0.920062 O\n0.039962 0.250000 0.500000 O\n0.915234 0.329480 0.628535 O\n0.956874 0.055026 0.823565 O\n0.204040 0.834228 0.290244 O\n0.389958 0.790542 0.420062 O\n0.610042 0.209458 0.579938 O\n0.874570 0.370072 0.968002 O\n0.374570 0.370072 0.531998 O\n0.069509 0.581802 0.578006 O\n0.539962 0.250000 0.000000 O\n0.761056 0.704218 0.615586 O\n0.110042 0.290542 0.079938 O\n0.238944 0.204218 0.615586 O\n0.204040 0.665772 0.709756 O\n0.495039 0.194422 0.289837 O\n0.569509 0.581802 0.921994 O\n0.543126 0.555026 0.676435 O\n0.238944 0.295782 0.384414 O\n0.795960 0.165772 0.709756 O\n0.930491 0.081802 0.578006 O\n0.956874 0.444974 0.176435 O\n0.084766 0.670520 0.371465 O\n0.261056 0.704218 0.884414 O\n0.004961 0.805578 0.789837 O\n0.915234 0.170520 0.371465 O\n0.043126 0.944974 0.176435 O\n0.761056 0.795782 0.384414 O\n0.995039 0.194422 0.210163 O\n0.889958 0.790542 0.079938 O\n0.084766 0.829480 0.628535 O\n0.415234 0.170520 0.128535 O\n0.930491 0.418198 0.421994 O\n0.295960 0.165772 0.790244 O\n0.110042 0.209458 0.920062 O\n0.125430 0.870072 0.968002 O\n0.004961 0.694422 0.210163 O\n0.504961 0.694422 0.289837 O\n0.415234 0.329480 0.871465 O\n0.738944 0.204218 0.884414 O\n0.625430 0.629928 0.468002 O\n0.584766 0.829480 0.871465 O\n0.504961 0.805578 0.710163 O\n0.069509 0.918198 0.421994 O\n0.874570 0.129928 0.031998 O\n0.625430 0.870072 0.531998 O\n0.960038 0.750000 0.500000 O\n0.795960 0.334228 0.290244 O\n0.456874 0.055026 0.676435 O\n0.704040 0.834228 0.209756 O\n0.738944 0.295782 0.115586 O\n0.430491 0.081802 0.921994 O\n0.704040 0.665772 0.790244 O\n0.460038 0.750000 0.000000 O\n0.043126 0.555026 0.823565 O\n",
"nsites": 104,
"nelements": 3,
"elements": [
"Rb",
"U",
"O"
],
"chemical_system": "O-Rb-U",
"density": 6.138319324165741,
"density_atomic": 0.05327652114656453,
"volume": 1952.0794106262006,
"volume_molar": 11.30355479373925,
"formula_full": "Rb16 U20 O68",
"formula_reduced": "Rb4U5O17",
"formula_anonymous": "A4B5C17",
"energy": -926.07915323,
"energy_per_atom": -8.904607242596153,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -879.36315323,
"band_gap": 1.4107,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1216081,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.428000Z",
"spacegroup": 60
},
{
"id": "mp-1210883",
"created_at": "2022-09-04T14:41:14.631463Z",
"structure_string": "Nd28 V8 B4 O68\n1.0\n18.125518 0.000000 0.000000\n0.000000 6.990287 0.000000\n0.000000 5.442260 12.547999\nNd V B O\n28 8 4 68\ndirect\n0.722187 0.797170 0.179245 Nd\n0.277813 0.202830 0.820755 Nd\n0.222187 0.202830 0.320755 Nd\n0.777813 0.797170 0.679245 Nd\n0.866918 0.777510 0.437106 Nd\n0.133082 0.222490 0.562894 Nd\n0.366918 0.222490 0.062894 Nd\n0.633082 0.777510 0.937106 Nd\n0.606837 0.309817 0.197620 Nd\n0.393163 0.690183 0.802380 Nd\n0.106837 0.690183 0.302380 Nd\n0.893163 0.309817 0.697620 Nd\n0.273730 0.713818 0.097087 Nd\n0.726270 0.286182 0.902913 Nd\n0.773730 0.286182 0.402913 Nd\n0.226270 0.713818 0.597087 Nd\n0.447582 0.708417 0.514872 Nd\n0.552418 0.291583 0.485128 Nd\n0.947582 0.291583 0.985128 Nd\n0.052418 0.708417 0.014872 Nd\n0.520657 0.801625 0.208979 Nd\n0.479343 0.198375 0.791021 Nd\n0.020657 0.198375 0.291021 Nd\n0.979343 0.801625 0.708979 Nd\n0.654244 0.817760 0.424050 Nd\n0.345756 0.182240 0.575950 Nd\n0.154244 0.182240 0.075950 Nd\n0.845756 0.817760 0.924050 Nd\n0.802518 0.289429 0.163211 V\n0.197482 0.710571 0.836789 V\n0.302518 0.710571 0.336789 V\n0.697482 0.289429 0.663211 V\n0.936230 0.777788 0.183271 V\n0.063770 0.222212 0.816729 V\n0.436230 0.222212 0.316729 V\n0.563770 0.777788 0.683271 V\n0.430938 0.747769 0.000452 B\n0.569062 0.252231 0.999548 B\n0.930938 0.252231 0.499548 B\n0.069062 0.747769 0.500452 B\n0.873731 0.441016 0.087910 O\n0.126269 0.558984 0.912090 O\n0.373731 0.558984 0.412090 O\n0.626269 0.441016 0.587910 O\n0.377879 0.598631 0.999878 O\n0.622121 0.401369 0.000122 O\n0.877879 0.401369 0.500122 O\n0.122121 0.598631 0.499878 O\n0.766219 0.899782 0.492595 O\n0.233781 0.100218 0.507405 O\n0.266219 0.100218 0.007405 O\n0.733781 0.899782 0.992595 O\n0.632010 0.954471 0.239848 O\n0.367990 0.045529 0.760152 O\n0.132010 0.045529 0.260152 O\n0.867990 0.954471 0.739848 O\n0.936370 0.870012 0.043462 O\n0.063630 0.129988 0.956538 O\n0.436370 0.129988 0.456538 O\n0.563630 0.870012 0.543462 O\n0.853165 0.704868 0.244554 O\n0.146835 0.295132 0.755446 O\n0.353165 0.295132 0.255446 O\n0.646835 0.704868 0.744554 O\n0.144853 0.796857 0.120345 O\n0.855147 0.203143 0.879655 O\n0.644853 0.203143 0.379655 O\n0.355147 0.796857 0.620345 O\n0.737378 0.434034 0.201164 O\n0.262622 0.565966 0.798836 O\n0.237378 0.565966 0.298836 O\n0.762622 0.434034 0.701164 O\n0.542146 0.638693 0.400477 O\n0.457854 0.361307 0.599523 O\n0.042146 0.361307 0.099523 O\n0.957854 0.638693 0.900477 O\n0.003909 0.581015 0.227409 O\n0.996091 0.418985 0.772591 O\n0.503909 0.418985 0.272591 O\n0.496091 0.581015 0.727409 O\n0.330277 0.893637 0.216040 O\n0.669723 0.106363 0.783960 O\n0.830277 0.106363 0.283960 O\n0.169723 0.893637 0.716040 O\n0.610215 0.683659 0.122355 O\n0.389785 0.316341 0.877645 O\n0.110215 0.316341 0.377645 O\n0.889785 0.683659 0.622355 O\n0.969677 0.986974 0.204011 O\n0.030323 0.013026 0.795989 O\n0.469677 0.013026 0.295989 O\n0.530323 0.986974 0.704011 O\n0.420894 0.834254 0.074272 O\n0.579106 0.165746 0.925728 O\n0.920894 0.165746 0.425728 O\n0.079106 0.834254 0.574272 O\n0.515519 0.194853 0.079388 O\n0.484481 0.805147 0.920612 O\n0.015519 0.805147 0.420612 O\n0.984481 0.194853 0.579388 O\n0.739763 0.625748 0.376280 O\n0.260237 0.374252 0.623720 O\n0.239763 0.374252 0.123720 O\n0.760237 0.625748 0.876280 O\n0.260761 0.836927 0.408502 O\n0.739239 0.163073 0.591498 O\n0.760761 0.163073 0.091498 O\n0.239239 0.836927 0.908502 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Nd",
"V",
"B",
"O"
],
"chemical_system": "B-Nd-O-V",
"density": 5.825452149117617,
"density_atomic": 0.06793034906381654,
"volume": 1589.8637573397482,
"volume_molar": 8.865169755483748,
"formula_full": "Nd28 V8 B4 O68",
"formula_reduced": "Nd7V2BO17",
"formula_anonymous": "AB2C7D17",
"energy": -939.21631855,
"energy_per_atom": -8.696447393981481,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -878.9003185500001,
"band_gap": 2.7429,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005276,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.782000Z",
"spacegroup": 14
},
{
"id": "mp-14216",
"created_at": "2022-09-04T14:46:15.980652Z",
"structure_string": "Ga32 Pb36 O84\n1.0\n13.676945 0.000000 0.000000\n0.000000 13.676945 0.000000\n0.000000 0.000000 13.676945\nGa Pb O\n32 36 84\ndirect\n0.218632 0.452912 0.106135 Ga\n0.106135 0.218632 0.452912 Ga\n0.452912 0.106135 0.218632 Ga\n0.047088 0.893865 0.718632 Ga\n0.606135 0.281368 0.547088 Ga\n0.547088 0.606135 0.281368 Ga\n0.393865 0.781368 0.952912 Ga\n0.893865 0.718632 0.047088 Ga\n0.952912 0.393865 0.781368 Ga\n0.718632 0.047088 0.893865 Ga\n0.781368 0.952912 0.393865 Ga\n0.281368 0.547088 0.606135 Ga\n0.781368 0.547088 0.893865 Ga\n0.893865 0.781368 0.547088 Ga\n0.547088 0.893865 0.781368 Ga\n0.952912 0.106135 0.281368 Ga\n0.393865 0.718632 0.452912 Ga\n0.452912 0.393865 0.718632 Ga\n0.606135 0.218632 0.047088 Ga\n0.106135 0.281368 0.952912 Ga\n0.047088 0.606135 0.218632 Ga\n0.281368 0.952912 0.106135 Ga\n0.218632 0.047088 0.606135 Ga\n0.718632 0.452912 0.393865 Ga\n0.076815 0.076815 0.076815 Ga\n0.423185 0.923185 0.576815 Ga\n0.576815 0.423185 0.923185 Ga\n0.923185 0.576815 0.423185 Ga\n0.923185 0.923185 0.923185 Ga\n0.576815 0.076815 0.423185 Ga\n0.423185 0.576815 0.076815 Ga\n0.076815 0.423185 0.576815 Ga\n0.261304 0.959240 0.377384 Pb\n0.377384 0.261304 0.959240 Pb\n0.959240 0.377384 0.261304 Pb\n0.540760 0.622616 0.761304 Pb\n0.877384 0.238696 0.040760 Pb\n0.040760 0.877384 0.238696 Pb\n0.122616 0.738696 0.459240 Pb\n0.622616 0.761304 0.540760 Pb\n0.459240 0.122616 0.738696 Pb\n0.761304 0.540760 0.622616 Pb\n0.738696 0.459240 0.122616 Pb\n0.238696 0.040760 0.877384 Pb\n0.738696 0.040760 0.622616 Pb\n0.622616 0.738696 0.040760 Pb\n0.040760 0.622616 0.738696 Pb\n0.459240 0.377384 0.238696 Pb\n0.122616 0.761304 0.959240 Pb\n0.959240 0.122616 0.761304 Pb\n0.877384 0.261304 0.540760 Pb\n0.377384 0.238696 0.459240 Pb\n0.540760 0.877384 0.261304 Pb\n0.238696 0.459240 0.377384 Pb\n0.261304 0.540760 0.877384 Pb\n0.761304 0.959240 0.122616 Pb\n0.500000 0.500000 0.500000 Pb\n0.000000 0.500000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.500000 0.000000 0.000000 Pb\n0.225720 0.225720 0.225720 Pb\n0.274280 0.774280 0.725720 Pb\n0.725720 0.274280 0.774280 Pb\n0.774280 0.725720 0.274280 Pb\n0.774280 0.774280 0.774280 Pb\n0.725720 0.225720 0.274280 Pb\n0.274280 0.725720 0.225720 Pb\n0.225720 0.274280 0.725720 Pb\n0.056959 0.050889 0.210430 O\n0.210430 0.056959 0.050889 O\n0.050889 0.210430 0.056959 O\n0.449111 0.789570 0.556959 O\n0.710430 0.443041 0.949111 O\n0.949111 0.710430 0.443041 O\n0.289570 0.943041 0.550889 O\n0.789570 0.556959 0.449111 O\n0.550889 0.289570 0.943041 O\n0.556959 0.449111 0.789570 O\n0.943041 0.550889 0.289570 O\n0.443041 0.949111 0.710430 O\n0.943041 0.949111 0.789570 O\n0.789570 0.943041 0.949111 O\n0.949111 0.789570 0.943041 O\n0.550889 0.210430 0.443041 O\n0.289570 0.556959 0.050889 O\n0.050889 0.289570 0.556959 O\n0.710430 0.056959 0.449111 O\n0.210430 0.443041 0.550889 O\n0.449111 0.710430 0.056959 O\n0.443041 0.550889 0.210430 O\n0.056959 0.449111 0.710430 O\n0.556959 0.050889 0.289570 O\n0.707383 0.625821 0.812293 O\n0.812293 0.707383 0.625821 O\n0.625821 0.812293 0.707383 O\n0.874179 0.187707 0.207383 O\n0.312293 0.792617 0.374179 O\n0.374179 0.312293 0.792617 O\n0.687707 0.292617 0.125821 O\n0.187707 0.207383 0.874179 O\n0.125821 0.687707 0.292617 O\n0.207383 0.874179 0.187707 O\n0.292617 0.125821 0.687707 O\n0.792617 0.374179 0.312293 O\n0.292617 0.374179 0.187707 O\n0.187707 0.292617 0.374179 O\n0.374179 0.187707 0.292617 O\n0.125821 0.812293 0.792617 O\n0.687707 0.207383 0.625821 O\n0.625821 0.687707 0.207383 O\n0.312293 0.707383 0.874179 O\n0.812293 0.792617 0.125821 O\n0.874179 0.312293 0.707383 O\n0.792617 0.125821 0.812293 O\n0.707383 0.874179 0.312293 O\n0.207383 0.625821 0.687707 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.394608 0.508657 0.671794 O\n0.671794 0.394608 0.508657 O\n0.508657 0.671794 0.394608 O\n0.991343 0.328206 0.894608 O\n0.171794 0.105392 0.491343 O\n0.491343 0.171794 0.105392 O\n0.828206 0.605392 0.008657 O\n0.328206 0.894608 0.991343 O\n0.008657 0.828206 0.605392 O\n0.894608 0.991343 0.328206 O\n0.605392 0.008657 0.828206 O\n0.105392 0.491343 0.171794 O\n0.605392 0.491343 0.328206 O\n0.328206 0.605392 0.491343 O\n0.491343 0.328206 0.605392 O\n0.008657 0.671794 0.105392 O\n0.828206 0.894608 0.508657 O\n0.508657 0.828206 0.894608 O\n0.171794 0.394608 0.991343 O\n0.671794 0.105392 0.008657 O\n0.991343 0.171794 0.394608 O\n0.105392 0.008657 0.671794 O\n0.394608 0.991343 0.171794 O\n0.894608 0.508657 0.828206 O\n0.391689 0.391689 0.391689 O\n0.108311 0.608311 0.891689 O\n0.891689 0.108311 0.608311 O\n0.608311 0.891689 0.108311 O\n0.608311 0.608311 0.608311 O\n0.891689 0.391689 0.108311 O\n0.108311 0.891689 0.391689 O\n0.391689 0.108311 0.891689 O\n",
"nsites": 152,
"nelements": 3,
"elements": [
"Ga",
"Pb",
"O"
],
"chemical_system": "Ga-O-Pb",
"density": 7.161863124720328,
"density_atomic": 0.059412289220475166,
"volume": 2558.3932549028336,
"volume_molar": 10.136187039775937,
"formula_full": "Ga32 Pb36 O84",
"formula_reduced": "Ga8(Pb3O7)3",
"formula_anonymous": "A8B9C21",
"energy": -936.5148255,
"energy_per_atom": -6.161281746710526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -878.8068255000001,
"band_gap": 2.6293,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025508,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.854000Z",
"spacegroup": 205
},
{
"id": "mp-532444",
"created_at": "2022-09-04T14:40:30.215046Z",
"structure_string": "Zr15 Sc20 O60\n1.0\n6.203674 0.000000 0.000000\n-1.050263 6.152558 0.000000\n-0.083587 -0.097739 29.988682\nZr Sc O\n15 20 60\ndirect\n0.729760 0.250453 0.860828 Zr\n0.531470 0.051232 0.659345 Zr\n0.608009 0.781534 0.922246 Zr\n0.380521 0.077778 0.773244 Zr\n0.331400 0.851204 0.459455 Zr\n0.416657 0.581675 0.722209 Zr\n0.179558 0.878367 0.573477 Zr\n0.125735 0.650010 0.259649 Zr\n0.216440 0.381803 0.522229 Zr\n0.980318 0.677968 0.373782 Zr\n0.924736 0.449933 0.061085 Zr\n0.006888 0.003784 0.998302 Zr\n0.015135 0.179234 0.322939 Zr\n0.805295 0.978612 0.123086 Zr\n0.207693 0.203590 0.197398 Zr\n0.602948 0.596656 0.598841 Sc\n0.576893 0.293888 0.972235 Sc\n0.193441 0.015892 0.878717 Sc\n0.220377 0.515933 0.828416 Sc\n0.983039 0.810770 0.679422 Sc\n0.078165 0.541339 0.935733 Sc\n0.022429 0.316519 0.628991 Sc\n0.776156 0.493957 0.172823 Sc\n0.783106 0.610909 0.479329 Sc\n0.880360 0.344513 0.736948 Sc\n0.821417 0.116365 0.429152 Sc\n0.589925 0.412262 0.278697 Sc\n0.802489 0.796616 0.799400 Sc\n0.680884 0.145144 0.536860 Sc\n0.622978 0.910185 0.229403 Sc\n0.400108 0.217196 0.077916 Sc\n0.480173 0.944622 0.336337 Sc\n0.422326 0.710025 0.028420 Sc\n0.403253 0.396442 0.398591 Sc\n0.277999 0.740876 0.134943 Sc\n0.921554 0.313084 0.984242 O\n0.766950 0.923037 0.863721 O\n0.718247 0.111246 0.784452 O\n0.735212 0.492571 0.913663 O\n0.569036 0.723817 0.663544 O\n0.518439 0.912035 0.584756 O\n0.666267 0.892339 0.987945 O\n0.533985 0.286422 0.714176 O\n0.368381 0.523867 0.463498 O\n0.498035 0.095855 0.915906 O\n0.417058 0.264657 0.836082 O\n0.318671 0.712019 0.384787 O\n0.458780 0.711326 0.786646 O\n0.334208 0.086533 0.514352 O\n0.162613 0.320403 0.263326 O\n0.293481 0.894299 0.715155 O\n0.385212 0.544639 0.963846 O\n0.218125 0.066882 0.635984 O\n0.310376 0.706137 0.884282 O\n0.121910 0.514243 0.184559 O\n0.259382 0.511678 0.586708 O\n0.133036 0.885034 0.314620 O\n0.131168 0.912542 0.812357 O\n0.960687 0.119428 0.063664 O\n0.093099 0.694521 0.515315 O\n0.192801 0.339168 0.763938 O\n0.017768 0.866239 0.436042 O\n0.112451 0.505846 0.685009 O\n0.059203 0.311225 0.387045 O\n0.064253 0.300931 0.885218 O\n0.934202 0.691571 0.114076 O\n0.930757 0.712924 0.612625 O\n0.894548 0.493197 0.315492 O\n0.992474 0.139262 0.564017 O\n0.815536 0.663674 0.236439 O\n0.912044 0.305868 0.485101 O\n0.016620 0.869574 0.934673 O\n0.866774 0.091733 0.188397 O\n0.863772 0.101280 0.685335 O\n0.730708 0.512331 0.412625 O\n0.885280 0.500368 0.818672 O\n0.699089 0.294748 0.116241 O\n0.792135 0.939087 0.364155 O\n0.615829 0.463156 0.036420 O\n0.711358 0.104199 0.285315 O\n0.806506 0.663055 0.734936 O\n0.663780 0.901332 0.485410 O\n0.534623 0.313040 0.212010 O\n0.686720 0.301853 0.618641 O\n0.583917 0.744427 0.164106 O\n0.509223 0.904457 0.084501 O\n0.606659 0.463545 0.534830 O\n0.461148 0.697759 0.285251 O\n0.335087 0.113627 0.011693 O\n0.486270 0.102079 0.418813 O\n0.405047 0.263072 0.334449 O\n0.261730 0.497137 0.085121 O\n0.282188 0.907283 0.220705 O\n0.215753 0.069748 0.134146 O\n0.081751 0.705303 0.020524 O\n",
"nsites": 95,
"nelements": 3,
"elements": [
"Zr",
"Sc",
"O"
],
"chemical_system": "O-Sc-Zr",
"density": 4.682152048322889,
"density_atomic": 0.08299683705336752,
"volume": 1144.621932266098,
"volume_molar": 7.2558677821996085,
"formula_full": "Zr15 Sc20 O60",
"formula_reduced": "Zr3Sc4O12",
"formula_anonymous": "A3B4C12",
"energy": -920.00366246,
"energy_per_atom": -9.684249078526316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -878.78366246,
"band_gap": 3.6151,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1262384,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.513000Z",
"spacegroup": 1
},
{
"id": "mp-560093",
"created_at": "2022-09-04T14:43:11.696237Z",
"structure_string": "Sr10 Sm6 Al6 Si30 N54 O7\n1.0\n0.000000 8.537184 16.771194\n4.984266 0.000000 16.771194\n4.984266 8.537184 0.000000\nSr Sm Al Si N O\n10 6 6 30 54 7\ndirect\n0.339053 0.660947 0.982662 Sr\n0.017338 0.982662 0.660947 Sr\n0.658270 0.644446 0.012782 Sr\n0.027050 0.678923 0.972950 Sr\n0.863049 0.136951 0.136951 Sr\n0.355554 0.341730 0.315498 Sr\n0.321077 0.972950 0.678923 Sr\n0.987218 0.315498 0.341730 Sr\n0.684502 0.012782 0.644446 Sr\n0.491817 0.508183 0.508183 Sr\n0.289672 0.317970 0.710328 Sm\n0.050663 0.335469 0.949337 Sm\n0.682030 0.710328 0.317970 Sm\n0.941569 0.558431 0.558431 Sm\n0.664531 0.949337 0.335469 Sm\n0.441569 0.058431 0.058431 Sm\n0.262273 0.558183 0.090785 Al\n0.441817 0.737727 0.911241 Al\n0.132079 0.760188 0.867921 Al\n0.909215 0.911241 0.737727 Al\n0.239812 0.867921 0.760188 Al\n0.088759 0.090785 0.558183 Al\n0.570259 0.524987 0.121323 Si\n0.515418 0.956186 0.666743 Si\n0.878677 0.216569 0.429741 Si\n0.224311 0.872848 0.281972 Si\n0.929382 0.249934 0.893866 Si\n0.620870 0.281972 0.872848 Si\n0.010184 0.652732 0.310018 Si\n0.750066 0.070618 0.073182 Si\n0.337365 0.320855 0.009437 Si\n0.861653 0.666743 0.956186 Si\n0.475013 0.429741 0.216569 Si\n0.127152 0.775689 0.379130 Si\n0.347268 0.989816 0.972934 Si\n0.242973 0.566355 0.578830 Si\n0.990563 0.667656 0.662635 Si\n0.332344 0.009437 0.320855 Si\n0.582699 0.224244 0.417301 Si\n0.783431 0.121323 0.524987 Si\n0.106134 0.073182 0.070618 Si\n0.689982 0.972934 0.989816 Si\n0.718028 0.379130 0.775689 Si\n0.421170 0.388158 0.757027 Si\n0.027066 0.310018 0.652732 Si\n0.043814 0.484582 0.138347 Si\n0.926818 0.893866 0.249934 Si\n0.333257 0.138347 0.484582 Si\n0.433645 0.757027 0.388158 Si\n0.775756 0.417301 0.224244 Si\n0.679145 0.662635 0.667656 Si\n0.611842 0.578830 0.566355 Si\n0.863712 0.484833 0.644777 N\n0.070680 0.068479 0.756175 N\n0.929701 0.643627 0.286980 N\n0.355223 0.993322 0.136288 N\n0.484498 0.965044 0.515502 N\n0.293643 0.588823 0.219629 N\n0.434013 0.724108 0.565987 N\n0.632247 0.367753 0.856779 N\n0.515167 0.136288 0.993322 N\n0.411177 0.706357 0.102095 N\n0.143221 0.856779 0.367753 N\n0.764216 0.082725 0.235784 N\n0.175221 0.530989 0.633799 N\n0.503306 0.787753 0.858106 N\n0.366574 0.075026 0.316868 N\n0.469011 0.824779 0.340009 N\n0.356373 0.070299 0.860309 N\n0.074456 0.060475 0.258542 N\n0.924974 0.633426 0.758468 N\n0.977256 0.303550 0.836852 N\n0.606528 0.258542 0.060475 N\n0.139691 0.286980 0.643627 N\n0.104666 0.756175 0.068479 N\n0.141894 0.149165 0.496694 N\n0.163148 0.117658 0.022744 N\n0.433825 0.406038 0.396994 N\n0.683132 0.758468 0.633426 N\n0.113398 0.745175 0.556866 N\n0.593962 0.566175 0.236857 N\n0.763143 0.396994 0.406038 N\n0.552908 0.447092 0.217145 N\n0.443134 0.415439 0.886602 N\n0.212247 0.496694 0.149165 N\n0.254825 0.886602 0.415439 N\n0.659991 0.633799 0.530989 N\n0.897905 0.219629 0.588823 N\n0.850835 0.858106 0.787753 N\n0.741458 0.393472 0.925544 N\n0.275892 0.565987 0.724108 N\n0.882342 0.836852 0.303550 N\n0.241532 0.316868 0.075026 N\n0.584561 0.556866 0.745175 N\n0.006678 0.644777 0.484833 N\n0.696450 0.022744 0.117658 N\n0.782855 0.217145 0.447092 N\n0.366201 0.340009 0.824779 N\n0.243825 0.895334 0.929320 N\n0.780371 0.102095 0.706357 N\n0.939525 0.925544 0.393472 N\n0.603006 0.236857 0.566175 N\n0.917275 0.235784 0.082725 N\n0.931521 0.929320 0.895334 N\n0.034956 0.515502 0.965044 N\n0.713020 0.860309 0.070299 N\n0.792597 0.636193 0.027478 O\n0.529792 0.179658 0.470208 O\n0.363807 0.207403 0.456267 O\n0.215357 0.784643 0.784643 O\n0.543733 0.027478 0.636193 O\n0.972522 0.456267 0.207403 O\n0.820342 0.470208 0.179658 O\n",
"nsites": 113,
"nelements": 6,
"elements": [
"Sr",
"Sm",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-O-Si-Sm-Sr",
"density": 4.247873135888594,
"density_atomic": 0.07917145232359157,
"volume": 1427.282141271623,
"volume_molar": 7.606454830948601,
"formula_full": "Sr10 Sm6 Al6 Si30 N54 O7",
"formula_reduced": "Sr10Sm6Al6Si30N54O7",
"formula_anonymous": "A6B6C7D10E30F54",
"energy": -903.03261265,
"energy_per_atom": -7.99143905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -878.72961265,
"band_gap": 2.916300000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0095379,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.052000Z",
"spacegroup": 42
}
]
}