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{
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"results": [
{
"id": "mp-754958",
"created_at": "2022-09-04T14:48:28.061339Z",
"structure_string": "Rb2 Fe2 O4\n1.0\n4.296503 0.000003 4.296504\n4.296502 4.296502 0.000004\n0.000003 4.296504 4.296504\nRb Fe O\n2 2 4\ndirect\n0.500000 0.500000 0.500000 Rb\n0.750000 0.750000 0.750000 Rb\n0.250000 0.249999 0.250000 Fe\n0.000000 0.999999 0.000000 Fe\n0.124999 0.125000 0.124999 O\n0.124999 0.125000 0.625002 O\n0.124999 0.625002 0.124999 O\n0.625002 0.125000 0.124999 O\n",
"nsites": 8,
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"elements": [
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"Fe",
"O"
],
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"density_atomic": 0.050433033119672226,
"volume": 158.62619210343448,
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"formula_full": "Rb2 Fe2 O4",
"formula_reduced": "RbFeO2",
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"updated_at": "2021-11-28T01:39:16.428000Z",
"spacegroup": 227
},
{
"id": "mp-549058",
"created_at": "2022-09-04T14:39:29.291829Z",
"structure_string": "Ba4 Fe4 Se4 O2 F4\n1.0\n4.180273 0.000324 -0.850110\n-0.173291 4.176519 -0.850285\n3.892541 4.058544 19.137466\nBa Fe Se O F\n4 4 4 2 4\ndirect\n0.999987 0.999987 0.329744 Ba\n0.499987 0.499987 0.829744 Ba\n0.500013 0.500013 0.170256 Ba\n0.000013 0.000013 0.670256 Ba\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.499776 0.499780 0.409556 Se\n0.999776 0.999780 0.909556 Se\n0.000224 0.000221 0.090444 Se\n0.500224 0.500221 0.590444 Se\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.999995 0.500002 0.250006 F\n0.499995 0.000002 0.750006 F\n0.500005 0.999998 0.249994 F\n0.000005 0.499998 0.749994 F\n",
"nsites": 18,
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"elements": [
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"Fe",
"Se",
"O",
"F"
],
"chemical_system": "Ba-F-Fe-O-Se",
"density": 5.473996335153289,
"density_atomic": 0.04959156316579703,
"volume": 362.96496522647385,
"volume_molar": 12.143478397457393,
"formula_full": "Ba4 Fe4 Se4 O2 F4",
"formula_reduced": "Ba2Fe2Se2OF2",
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"updated_at": "2021-11-28T01:34:34.220000Z",
"spacegroup": 139
},
{
"id": "mp-8682",
"created_at": "2022-09-04T14:48:14.293780Z",
"structure_string": "Ca2 Si1 O4\n1.0\n-1.805112 1.805112 5.861563\n1.805112 -1.805112 5.861563\n1.805112 1.805112 -5.861563\nCa Si O\n2 1 4\ndirect\n0.646247 0.646247 0.000000 Ca\n0.353754 0.353754 0.000000 Ca\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.844631 0.844631 0.000000 O\n0.155369 0.155369 0.000000 O\n",
"nsites": 7,
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"elements": [
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"Si",
"O"
],
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"density": 3.743683366803676,
"density_atomic": 0.0916254888842746,
"volume": 76.39795525501843,
"volume_molar": 6.572560576027182,
"formula_full": "Ca2 Si1 O4",
"formula_reduced": "Ca2SiO4",
"formula_anonymous": "AB2C4",
"energy": -52.24301723,
"energy_per_atom": -7.463288175714285,
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"energy_uncorrected": -49.49501723,
"band_gap": 4.3558,
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"updated_at": "2021-11-28T01:38:34.291000Z",
"spacegroup": 139
},
{
"id": "mp-773498",
"created_at": "2022-09-04T14:48:12.245622Z",
"structure_string": "Na24 Sn8 O28\n1.0\n6.243186 0.000000 0.000000\n0.000000 9.351907 0.000000\n0.000000 8.193883 16.563745\nNa Sn O\n24 8 28\ndirect\n0.369911 0.650075 0.384443 Na\n0.697543 0.007502 0.042311 Na\n0.665604 0.873317 0.256649 Na\n0.279027 0.402759 0.801451 Na\n0.014847 0.821699 0.376416 Na\n0.647164 0.741710 0.485666 Na\n0.779027 0.597241 0.698549 Na\n0.147164 0.258290 0.014334 Na\n0.514847 0.178301 0.123584 Na\n0.165604 0.126683 0.243351 Na\n0.197543 0.992498 0.457689 Na\n0.869911 0.349925 0.115557 Na\n0.130089 0.650075 0.884443 Na\n0.802457 0.007502 0.542311 Na\n0.834396 0.873317 0.756649 Na\n0.485153 0.821699 0.876416 Na\n0.852836 0.741710 0.985666 Na\n0.220973 0.402759 0.301451 Na\n0.352836 0.258290 0.514334 Na\n0.985153 0.178301 0.623584 Na\n0.720973 0.597241 0.198549 Na\n0.334396 0.126683 0.743351 Na\n0.302457 0.992498 0.957689 Na\n0.630089 0.349925 0.615557 Na\n0.176498 0.841853 0.168627 Sn\n0.151922 0.563380 0.586002 Sn\n0.651922 0.436620 0.913998 Sn\n0.323502 0.841853 0.668627 Sn\n0.676498 0.158147 0.331373 Sn\n0.348078 0.563380 0.086002 Sn\n0.848078 0.436620 0.413998 Sn\n0.823502 0.158147 0.831373 Sn\n0.862948 0.842060 0.159162 O\n0.733048 0.654263 0.380628 O\n0.325919 0.014353 0.076495 O\n0.838289 0.559201 0.588257 O\n0.273043 0.868803 0.264430 O\n0.713767 0.375106 0.820570 O\n0.275278 0.728666 0.485058 O\n0.213767 0.624894 0.679430 O\n0.338289 0.440799 0.911743 O\n0.775278 0.271334 0.014942 O\n0.773043 0.131197 0.235570 O\n0.825919 0.985647 0.423505 O\n0.637052 0.842060 0.659162 O\n0.233048 0.345737 0.119372 O\n0.766952 0.654263 0.880628 O\n0.362948 0.157940 0.340838 O\n0.174081 0.014353 0.576495 O\n0.226957 0.868803 0.764430 O\n0.224722 0.728666 0.985058 O\n0.661711 0.559201 0.088257 O\n0.786233 0.375106 0.320570 O\n0.724722 0.271334 0.514942 O\n0.286233 0.624894 0.179430 O\n0.726957 0.131197 0.735570 O\n0.161711 0.440799 0.411743 O\n0.674081 0.985647 0.923505 O\n0.266952 0.345737 0.619372 O\n0.137052 0.157940 0.840838 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Na",
"Sn",
"O"
],
"chemical_system": "Na-O-Sn",
"density": 3.347256588623389,
"density_atomic": 0.06204206742038372,
"volume": 967.0857612376598,
"volume_molar": 9.706544301941566,
"formula_full": "Na24 Sn8 O28",
"formula_reduced": "Na6Sn2O7",
"formula_anonymous": "A2B6C7",
"energy": -315.04692912,
"energy_per_atom": -5.250782152,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:47.320000Z",
"spacegroup": 14
},
{
"id": "mp-1202148",
"created_at": "2022-09-04T14:48:11.419682Z",
"structure_string": "B2 P8 H72 Rh2 C72 F40\n1.0\n11.547376 0.003501 -4.166052\n-3.176035 11.953724 -3.248695\n0.002406 0.000166 16.051324\nB P H Rh C F\n2 8 72 2 72 40\ndirect\n0.394684 0.671727 0.744277 B\n0.605316 0.328273 0.255723 B\n0.833992 0.124473 0.866671 P\n0.166008 0.875527 0.133329 P\n0.893220 0.384722 0.744181 P\n0.106780 0.615278 0.255819 P\n0.095041 0.278323 0.884504 P\n0.904959 0.721677 0.115496 P\n0.774112 0.106687 0.637026 P\n0.225888 0.893313 0.362974 P\n0.157415 0.225076 0.754485 H\n0.842585 0.774924 0.245515 H\n0.171227 0.371945 0.792797 H\n0.828773 0.628055 0.207203 H\n0.280445 0.314579 0.859028 H\n0.719555 0.685421 0.140972 H\n0.654707 0.192453 0.835612 H\n0.345293 0.807547 0.164388 H\n0.622762 0.051635 0.762790 H\n0.377238 0.948365 0.237210 H\n0.643498 0.079930 0.882504 H\n0.356502 0.920070 0.117496 H\n0.973331 0.587252 0.809205 H\n0.026669 0.412748 0.190795 H\n0.996134 0.523554 0.899122 H\n0.003866 0.476446 0.100878 H\n0.089380 0.516861 0.834085 H\n0.910620 0.483139 0.165915 H\n0.984349 0.398399 0.632871 H\n0.015651 0.601601 0.367129 H\n0.826029 0.343405 0.574342 H\n0.173971 0.656595 0.425658 H\n0.888049 0.489539 0.636022 H\n0.111951 0.510461 0.363978 H\n0.570437 0.129415 0.587885 H\n0.429563 0.870585 0.412115 H\n0.660110 0.212986 0.549528 H\n0.339890 0.787014 0.450472 H\n0.603633 0.066176 0.489145 H\n0.396367 0.933824 0.510855 H\n0.802184 0.956441 0.910549 H\n0.197816 0.043559 0.089451 H\n0.801466 0.923937 0.795407 H\n0.198534 0.076063 0.204593 H\n0.940183 0.981254 0.894428 H\n0.059817 0.018746 0.105572 H\n0.985909 0.209243 0.027107 H\n0.014091 0.790757 0.972893 H\n0.870650 0.281022 0.004699 H\n0.129350 0.718978 0.995301 H\n0.843439 0.150654 0.025472 H\n0.156561 0.849346 0.974528 H\n0.891239 0.180146 0.558452 H\n0.108761 0.819854 0.441548 H\n0.953073 0.082347 0.609044 H\n0.046927 0.917653 0.390956 H\n0.823262 0.033271 0.501978 H\n0.176738 0.966729 0.498022 H\n0.270218 0.400490 0.022620 H\n0.729782 0.599510 0.977380 H\n0.164371 0.476147 0.980509 H\n0.835629 0.523853 0.019491 H\n0.137375 0.388057 0.045605 H\n0.862625 0.611943 0.954395 H\n0.246245 0.189598 0.957690 H\n0.753755 0.810402 0.042310 H\n0.112012 0.148868 0.974024 H\n0.887988 0.851132 0.025976 H\n0.118942 0.088915 0.862940 H\n0.881058 0.911085 0.137060 H\n0.674585 0.345780 0.684229 H\n0.325415 0.654220 0.315771 H\n0.742041 0.416942 0.807293 H\n0.257959 0.583058 0.192707 H\n0.743045 0.492526 0.727776 H\n0.256955 0.507474 0.272224 H\n0.674659 0.911204 0.542173 H\n0.325341 0.088796 0.457827 H\n0.795071 0.923582 0.648118 H\n0.204929 0.076418 0.351882 H\n0.655099 0.945105 0.650354 H\n0.344901 0.054895 0.349646 H\n0.898271 0.224542 0.785378 Rh\n0.101729 0.775458 0.214622 Rh\n0.412574 0.657133 0.917399 C\n0.587426 0.342867 0.082601 C\n0.506841 0.679862 0.706910 C\n0.493159 0.320138 0.293090 C\n0.528233 0.808362 0.062616 C\n0.471767 0.191638 0.937384 C\n0.514734 0.824083 0.913444 C\n0.485266 0.175917 0.086556 C\n0.716685 0.693254 0.723277 C\n0.283315 0.306746 0.276723 C\n0.338554 0.850449 0.688957 C\n0.661446 0.149551 0.311043 C\n0.309472 0.758748 0.717161 C\n0.690528 0.241252 0.282839 C\n0.685213 0.672420 0.627610 C\n0.314787 0.327580 0.372390 C\n0.205234 0.753546 0.735686 C\n0.794766 0.246454 0.264314 C\n0.230879 0.297982 0.600179 C\n0.769121 0.702018 0.399821 C\n0.480678 0.658226 0.610987 C\n0.519322 0.341774 0.389013 C\n0.454196 0.700396 0.015252 C\n0.545804 0.299604 0.984748 C\n0.165124 0.371855 0.572269 C\n0.834876 0.628145 0.427731 C\n0.271496 0.929256 0.679102 C\n0.728504 0.070744 0.320898 C\n0.212597 0.487281 0.617585 C\n0.787403 0.512719 0.382415 C\n0.134802 0.829535 0.726316 C\n0.865198 0.170465 0.273684 C\n0.564927 0.654671 0.570650 C\n0.435073 0.345329 0.429350 C\n0.557418 0.871617 0.010529 C\n0.442582 0.128383 0.989471 C\n0.386681 0.456441 0.716915 C\n0.613319 0.543559 0.283085 C\n0.168303 0.918553 0.697384 C\n0.831697 0.081447 0.302616 C\n0.343772 0.341210 0.673126 C\n0.656228 0.658790 0.326874 C\n0.442640 0.714975 0.861630 C\n0.557360 0.285025 0.138370 C\n0.324691 0.535550 0.692805 C\n0.675309 0.464450 0.307195 C\n0.628675 0.695953 0.760248 C\n0.371325 0.304047 0.239752 C\n0.184665 0.299751 0.816252 C\n0.815335 0.700249 0.183748 C\n0.673267 0.110651 0.833845 C\n0.326733 0.889349 0.166155 C\n0.998194 0.515890 0.830027 C\n0.001806 0.484110 0.169973 C\n0.898023 0.405653 0.636518 C\n0.101977 0.594347 0.363482 C\n0.639128 0.131102 0.558268 C\n0.360872 0.868898 0.441732 C\n0.845699 0.982976 0.867037 C\n0.154301 0.017024 0.132963 C\n0.889040 0.198239 0.993144 C\n0.110960 0.801761 0.006856 C\n0.869365 0.100091 0.569907 C\n0.130635 0.899909 0.430093 C\n0.174341 0.397344 0.993684 C\n0.825659 0.602656 0.006316 C\n0.148076 0.165286 0.923417 C\n0.851924 0.834714 0.076583 C\n0.749414 0.412607 0.740293 C\n0.250586 0.587393 0.259707 C\n0.719267 0.957309 0.617748 C\n0.280733 0.042691 0.382252 C\n0.338267 0.551887 0.878799 F\n0.661733 0.448113 0.121201 F\n0.142873 0.551709 0.582269 F\n0.857127 0.448291 0.417731 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"nsites": 196,
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],
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"energy": -1162.74356757,
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},
{
"id": "mp-1396010",
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"structure_string": "Zn2 Fe4 O8\n1.0\n1.473246 7.605346 0.000000\n-1.473246 7.605346 0.000000\n0.000000 5.329162 7.575650\nZn Fe O\n2 4 8\ndirect\n0.688603 0.688603 0.833329 Zn\n0.311397 0.311397 0.166671 Zn\n0.396236 0.396236 0.795983 Fe\n0.851524 0.851524 0.479349 Fe\n0.148476 0.148476 0.520651 Fe\n0.603764 0.603764 0.204017 Fe\n0.142340 0.142340 0.302936 O\n0.550482 0.550482 0.652439 O\n0.449518 0.449518 0.347561 O\n0.857660 0.857660 0.697064 O\n0.859128 0.859128 0.979710 O\n0.224606 0.224606 0.642131 O\n0.140872 0.140872 0.020290 O\n0.775394 0.775394 0.357869 O\n",
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"spacegroup": 12
},
{
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