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{
"count": 146323,
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"results": [
{
"id": "mp-771066",
"created_at": "2022-09-04T14:41:55.091714Z",
"structure_string": "Na12 Co4 B4 As4 O28\n1.0\n0.041434 0.002540 5.292037\n9.130695 6.815206 0.102957\n-9.126886 6.810550 -0.095567\nNa Co B As O\n12 4 4 4 28\ndirect\n0.760625 0.165863 0.084451 Na\n0.758049 0.665476 0.584695 Na\n0.239310 0.834103 0.915460 Na\n0.242046 0.334498 0.415369 Na\n0.244979 0.122246 0.877578 Na\n0.242177 0.622484 0.377460 Na\n0.244489 0.372468 0.128040 Na\n0.243424 0.872880 0.627388 Na\n0.755574 0.627500 0.872060 Na\n0.756517 0.127208 0.372599 Na\n0.754917 0.877774 0.122487 Na\n0.758080 0.377478 0.622513 Na\n0.776408 0.041790 0.708329 Co\n0.223449 0.958174 0.291706 Co\n0.775880 0.541418 0.208662 Co\n0.223987 0.458578 0.791209 Co\n0.738859 0.406240 0.343482 B\n0.737935 0.906801 0.843336 B\n0.261372 0.593824 0.656536 B\n0.261939 0.093163 0.156708 B\n0.712790 0.337389 0.912817 As\n0.714004 0.836981 0.413108 As\n0.287011 0.662581 0.087096 As\n0.286109 0.163007 0.586917 As\n0.313556 0.165242 0.085002 O\n0.311731 0.665677 0.584471 O\n0.686403 0.834690 0.915003 O\n0.688523 0.334375 0.415522 O\n0.975927 0.436395 0.311680 O\n0.975356 0.938328 0.813465 O\n0.024245 0.563693 0.688335 O\n0.024493 0.061760 0.186641 O\n0.544638 0.462249 0.289187 O\n0.544577 0.961530 0.787247 O\n0.455509 0.537774 0.710813 O\n0.455253 0.038373 0.212754 O\n0.390771 0.356198 0.892794 O\n0.391832 0.856857 0.394763 O\n0.609090 0.643860 0.107119 O\n0.608288 0.143041 0.605167 O\n0.130837 0.580890 0.168494 O\n0.130647 0.081924 0.669169 O\n0.869119 0.419003 0.831431 O\n0.869345 0.918244 0.330993 O\n0.790914 0.183771 0.870403 O\n0.791443 0.683250 0.370810 O\n0.789262 0.379372 0.066669 O\n0.793656 0.879349 0.566545 O\n0.210581 0.620610 0.933265 O\n0.206348 0.120663 0.433495 O\n0.208775 0.816183 0.129616 O\n0.208951 0.316776 0.629143 O\n",
"nsites": 52,
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"elements": [
"Na",
"Co",
"B",
"As",
"O"
],
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"volume": 658.2026132393404,
"volume_molar": 7.62267074139836,
"formula_full": "Na12 Co4 B4 As4 O28",
"formula_reduced": "Na3CoBAsO7",
"formula_anonymous": "ABCD3E7",
"energy": -333.06333609,
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"updated_at": "2021-11-28T01:35:34.107000Z",
"spacegroup": 11
},
{
"id": "mp-1196239",
"created_at": "2022-09-04T14:39:07.051346Z",
"structure_string": "Lu6 Fe12 O24\n1.0\n-2.994087 -5.201923 0.349770\n-2.994087 5.201923 0.349770\n0.015102 0.000000 -16.906500\nLu Fe O\n6 12 24\ndirect\n0.745173 0.745173 0.239199 Lu\n0.254827 0.254827 0.760801 Lu\n0.085889 0.416300 0.253082 Lu\n0.416300 0.085889 0.253082 Lu\n0.914111 0.583700 0.746918 Lu\n0.583700 0.914111 0.746918 Lu\n0.690700 0.026061 0.070860 Fe\n0.026061 0.690700 0.070860 Fe\n0.309300 0.973939 0.929140 Fe\n0.973939 0.309300 0.929140 Fe\n0.138634 0.138634 0.426146 Fe\n0.861366 0.861366 0.573854 Fe\n0.354324 0.354324 0.070586 Fe\n0.645676 0.645676 0.929414 Fe\n0.478760 0.808839 0.428205 Fe\n0.808839 0.478760 0.428205 Fe\n0.521240 0.191161 0.571795 Fe\n0.191161 0.521240 0.571795 Fe\n0.202578 0.202578 0.552635 O\n0.797422 0.797422 0.447365 O\n0.387511 0.387511 0.190759 O\n0.612489 0.612489 0.809241 O\n0.694607 0.694607 0.065190 O\n0.305393 0.305393 0.934810 O\n0.014694 0.353314 0.055420 O\n0.353314 0.014694 0.055420 O\n0.985306 0.646686 0.944580 O\n0.646686 0.985306 0.944580 O\n0.769868 0.446581 0.310944 O\n0.446581 0.769868 0.310944 O\n0.230132 0.553419 0.689056 O\n0.553419 0.230132 0.689056 O\n0.090295 0.090295 0.308343 O\n0.909705 0.909705 0.691657 O\n0.144699 0.496770 0.440240 O\n0.496770 0.144699 0.440240 O\n0.855301 0.503230 0.559760 O\n0.503230 0.855301 0.559760 O\n0.073846 0.728399 0.188983 O\n0.728399 0.073846 0.188983 O\n0.926154 0.271601 0.811017 O\n0.271601 0.926154 0.811017 O\n",
"nsites": 42,
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"elements": [
"Lu",
"Fe",
"O"
],
"chemical_system": "Fe-Lu-O",
"density": 6.6345759564968185,
"density_atomic": 0.07975952750860817,
"volume": 526.5828586492954,
"volume_molar": 7.550371658545811,
"formula_full": "Lu6 Fe12 O24",
"formula_reduced": "Lu(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -350.84359887,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:44.493000Z",
"spacegroup": 12
},
{
"id": "mp-571293",
"created_at": "2022-09-04T14:46:27.198008Z",
"structure_string": "Rb8 Ba4 Nb8 Se44\n1.0\n14.303798 0.000000 0.000000\n0.000000 8.011118 0.000000\n0.000000 1.886327 17.193105\nRb Ba Nb Se\n8 4 8 44\ndirect\n0.541427 0.262261 0.915230 Rb\n0.458573 0.737739 0.084770 Rb\n0.958573 0.262261 0.415230 Rb\n0.883446 0.292411 0.732949 Rb\n0.041427 0.737739 0.584770 Rb\n0.383446 0.707589 0.767051 Rb\n0.616554 0.292411 0.232949 Rb\n0.116554 0.707589 0.267051 Rb\n0.877626 0.249125 0.032897 Ba\n0.622374 0.249125 0.532897 Ba\n0.377626 0.750875 0.467103 Ba\n0.122374 0.750875 0.967103 Ba\n0.327548 0.142902 0.194870 Nb\n0.172452 0.142902 0.694870 Nb\n0.716922 0.721383 0.605822 Nb\n0.672452 0.857098 0.805130 Nb\n0.216922 0.278617 0.894178 Nb\n0.783078 0.721383 0.105822 Nb\n0.827548 0.857098 0.305130 Nb\n0.283078 0.278617 0.394178 Nb\n0.164450 0.146289 0.301669 Se\n0.123550 0.163026 0.023545 Se\n0.282391 0.960965 0.610943 Se\n0.876450 0.836974 0.976455 Se\n0.193821 0.495743 0.444863 Se\n0.823276 0.558959 0.250897 Se\n0.446487 0.206520 0.101207 Se\n0.546175 0.600916 0.605608 Se\n0.782391 0.039035 0.889057 Se\n0.217609 0.960965 0.110943 Se\n0.294730 0.376615 0.654475 Se\n0.575441 0.922276 0.675247 Se\n0.811884 0.991372 0.566970 Se\n0.453825 0.399084 0.394392 Se\n0.046175 0.399084 0.894392 Se\n0.705270 0.623385 0.345525 Se\n0.623550 0.836974 0.476455 Se\n0.637638 0.160066 0.735783 Se\n0.664450 0.853711 0.198331 Se\n0.053513 0.206520 0.601207 Se\n0.835550 0.853711 0.698331 Se\n0.205270 0.376615 0.154475 Se\n0.306179 0.495743 0.944863 Se\n0.137638 0.839934 0.764217 Se\n0.862362 0.160066 0.235783 Se\n0.424559 0.077724 0.324753 Se\n0.946487 0.793480 0.398793 Se\n0.362362 0.839934 0.264217 Se\n0.335550 0.146289 0.801669 Se\n0.953825 0.600916 0.105608 Se\n0.323276 0.441041 0.249103 Se\n0.176724 0.441041 0.749103 Se\n0.924559 0.922276 0.175247 Se\n0.553513 0.793480 0.898793 Se\n0.794730 0.623385 0.845525 Se\n0.676724 0.558959 0.750897 Se\n0.188116 0.008628 0.433030 Se\n0.717609 0.039035 0.389057 Se\n0.688116 0.991372 0.066970 Se\n0.806179 0.504257 0.555137 Se\n0.075441 0.077724 0.824753 Se\n0.311884 0.008628 0.933030 Se\n0.693821 0.504257 0.055137 Se\n0.376450 0.163026 0.523545 Se\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"Ba",
"Nb",
"Se"
],
"chemical_system": "Ba-Nb-Rb-Se",
"density": 4.593988786879092,
"density_atomic": 0.032484872118989414,
"volume": 1970.1478203630684,
"volume_molar": 18.53829295661499,
"formula_full": "Rb8 Ba4 Nb8 Se44",
"formula_reduced": "Rb2BaNb2Se11",
"formula_anonymous": "AB2C2D11",
"energy": -328.07455678,
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"updated_at": "2021-11-28T01:37:40.126000Z",
"spacegroup": 14
},
{
"id": "mp-1245280",
"created_at": "2022-09-04T14:45:16.802620Z",
"structure_string": "Zn50 S50\n1.0\n13.914812 0.105078 -0.238380\n0.158710 13.519244 -0.087802\n-0.124309 -0.088309 12.457597\nZn S\n50 50\ndirect\n0.439148 0.926998 0.895360 Zn\n0.383654 0.272831 0.190732 Zn\n0.739653 0.201397 0.934944 Zn\n0.566194 0.280013 0.880522 Zn\n0.146889 0.149608 0.202897 Zn\n0.843025 0.290058 0.651587 Zn\n0.510522 0.913955 0.634423 Zn\n0.793329 0.184358 0.150359 Zn\n0.277666 0.105529 0.704073 Zn\n0.515227 0.717549 0.870768 Zn\n0.717941 0.440820 0.494093 Zn\n0.733921 0.926940 0.090495 Zn\n0.803719 0.619572 0.088983 Zn\n0.976224 0.051393 0.988751 Zn\n0.192847 0.655744 0.027635 Zn\n0.693438 0.449528 0.051698 Zn\n0.981103 0.114111 0.461614 Zn\n0.061499 0.772392 0.266202 Zn\n0.947998 0.024222 0.303693 Zn\n0.071739 0.941868 0.720233 Zn\n0.893642 0.287195 0.852723 Zn\n0.586644 0.298182 0.678364 Zn\n0.818570 0.470105 0.199393 Zn\n0.594300 0.165944 0.420555 Zn\n0.290706 0.082748 0.022326 Zn\n0.291298 0.708567 0.675053 Zn\n0.835195 0.808949 0.840135 Zn\n0.573516 0.791170 0.029560 Zn\n0.669704 0.038123 0.897020 Zn\n0.522426 0.138590 0.745848 Zn\n0.364433 0.868221 0.168110 Zn\n0.002814 0.388608 0.441813 Zn\n0.386904 0.752748 0.411913 Zn\n0.264715 0.310238 0.452804 Zn\n0.296145 0.032328 0.359952 Zn\n0.611056 0.771815 0.278823 Zn\n0.575976 0.383894 0.264192 Zn\n0.660820 0.712391 0.663947 Zn\n0.173878 0.218225 0.603321 Zn\n0.447212 0.502100 0.467141 Zn\n0.222838 0.493529 0.276425 Zn\n0.471776 0.535300 0.743092 Zn\n0.289400 0.365947 0.644279 Zn\n0.977953 0.596828 0.353657 Zn\n0.928766 0.134868 0.736540 Zn\n0.142905 0.773461 0.889993 Zn\n0.014497 0.622159 0.991684 Zn\n0.814105 0.511692 0.803788 Zn\n0.212550 0.411192 0.994686 Zn\n0.826799 0.894072 0.534420 Zn\n0.628296 0.008865 0.714545 S\n0.049043 0.021427 0.155711 S\n0.461006 0.158786 0.552465 S\n0.906915 0.210436 0.021817 S\n0.008478 0.262037 0.560219 S\n0.240029 0.246257 0.085827 S\n0.351949 0.397543 0.335365 S\n0.712449 0.763809 0.137375 S\n0.729425 0.328982 0.193086 S\n0.719602 0.379806 0.884547 S\n0.455566 0.406685 0.627486 S\n0.617302 0.600618 0.785732 S\n0.529588 0.221078 0.258245 S\n0.325439 0.581246 0.818165 S\n0.331445 0.628946 0.512025 S\n0.776013 0.036990 0.234453 S\n0.419974 0.813270 0.744902 S\n0.274644 0.534352 0.110666 S\n0.132654 0.782370 0.709306 S\n0.811026 0.773207 0.665066 S\n0.041672 0.449498 0.988700 S\n0.694518 0.270109 0.542780 S\n0.066477 0.078014 0.836118 S\n0.189709 0.165714 0.386278 S\n0.454625 0.741401 0.245558 S\n0.206911 0.931946 0.962170 S\n0.596458 0.511926 0.390042 S\n0.997979 0.755961 0.434900 S\n0.465760 0.350109 0.009044 S\n0.835070 0.463410 0.631415 S\n0.990529 0.419256 0.833359 S\n0.859952 0.648512 0.911901 S\n0.556758 0.772635 0.531486 S\n0.866182 0.471960 0.374443 S\n0.216641 0.808755 0.256092 S\n0.114956 0.506080 0.407893 S\n0.570097 0.971497 0.025098 S\n0.834326 0.948621 0.944000 S\n0.241794 0.453664 0.803942 S\n0.680430 0.786907 0.440910 S\n0.530585 0.467385 0.093221 S\n0.383662 0.088508 0.853101 S\n0.251869 0.871022 0.405749 S\n0.364270 0.034386 0.190125 S\n0.696448 0.026944 0.373674 S\n0.322370 0.831099 0.990290 S\n0.941310 0.003864 0.613280 S\n0.888428 0.848085 0.366497 S\n0.392586 0.023012 0.545564 S\n0.970965 0.661694 0.170064 S\n",
"nsites": 100,
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"elements": [
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"S"
],
"chemical_system": "S-Zn",
"density": 3.4544251592303397,
"density_atomic": 0.04268427388013132,
"volume": 2342.7832058435934,
"volume_molar": 14.108570235754172,
"formula_full": "Zn50 S50",
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"energy": -332.46636342,
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"updated_at": "2021-11-28T01:36:57.592000Z",
"spacegroup": 1
},
{
"id": "mp-686041",
"created_at": "2022-09-04T14:47:45.572233Z",
"structure_string": "Li7 Nb8 O24\n1.0\n5.259229 0.000000 0.000000\n-0.007899 9.101185 0.000000\n-0.001353 -3.046526 9.404417\nLi Nb O\n7 8 24\ndirect\n0.001346 0.144969 0.434958 Li\n0.002755 0.647762 0.939459 Li\n0.999469 0.360773 0.088344 Li\n0.498540 0.646459 0.440623 Li\n0.002946 0.894176 0.689860 Li\n0.498179 0.398217 0.687374 Li\n0.499299 0.897182 0.190683 Li\n0.999141 0.505851 0.519007 Nb\n0.498404 0.007468 0.521454 Nb\n0.500136 0.508433 0.024523 Nb\n0.998312 0.755604 0.274508 Nb\n0.001234 0.007534 0.027004 Nb\n0.500215 0.259658 0.272495 Nb\n0.498871 0.759048 0.770466 Nb\n0.995954 0.256350 0.765628 Nb\n0.691173 0.188053 0.620269 O\n0.802617 0.433253 0.873850 O\n0.911813 0.124702 0.874510 O\n0.693874 0.688684 0.120351 O\n0.622983 0.374182 0.124159 O\n0.805439 0.935930 0.370379 O\n0.689340 0.062750 0.127582 O\n0.874920 0.624767 0.375839 O\n0.190316 0.187405 0.125797 O\n0.811860 0.313687 0.375933 O\n0.311071 0.437456 0.374575 O\n0.622466 0.870577 0.620006 O\n0.377826 0.118280 0.369490 O\n0.685928 0.563167 0.621090 O\n0.196679 0.684459 0.617629 O\n0.811678 0.817951 0.872488 O\n0.124470 0.367721 0.618093 O\n0.289247 0.922985 0.867708 O\n0.180119 0.062565 0.616693 O\n0.381690 0.618050 0.869785 O\n0.305773 0.329326 0.868329 O\n0.126910 0.867379 0.120467 O\n0.178878 0.563506 0.117702 O\n0.318129 0.813229 0.369541 O\n",
"nsites": 39,
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"elements": [
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],
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"volume": 450.1444518712845,
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"formula_full": "Li7 Nb8 O24",
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},
{
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"id": "mp-762264",
"created_at": "2022-09-04T14:47:21.847178Z",
"structure_string": "Li12 Co6 Si6 O24\n1.0\n2.519990 4.363296 -0.000363\n-7.557208 4.361739 0.002723\n-0.002066 0.001607 11.533604\nLi Co Si O\n12 6 6 24\ndirect\n0.604760 0.276314 0.586069 Li\n0.104960 0.776651 0.585865 Li\n0.282676 0.163722 0.919071 Li\n0.783010 0.664583 0.918994 Li\n0.612518 0.059097 0.252508 Li\n0.112277 0.559432 0.252777 Li\n0.282684 0.836258 0.080846 Li\n0.782959 0.335414 0.080946 Li\n0.612514 0.940881 0.747508 Li\n0.112158 0.440593 0.747262 Li\n0.604839 0.723718 0.413976 Li\n0.105003 0.223357 0.414136 Li\n0.730381 0.729715 0.166219 Co\n0.538696 0.000043 0.500043 Co\n0.730453 0.270132 0.833715 Co\n0.231312 0.230652 0.166388 Co\n0.038031 0.500009 0.500037 Co\n0.231394 0.769285 0.833498 Co\n0.093604 0.093637 0.666671 Si\n0.593510 0.593659 0.666394 Si\n0.093543 0.906448 0.333246 Si\n0.593488 0.406378 0.333535 Si\n0.812971 0.999936 0.000079 Si\n0.312177 0.499956 0.000075 Si\n0.503937 0.354329 0.961900 O\n0.004953 0.854700 0.961344 O\n0.215905 0.074974 0.294679 O\n0.716193 0.574912 0.295063 O\n0.215867 0.925086 0.705271 O\n0.716035 0.425102 0.704958 O\n0.779926 0.070193 0.628112 O\n0.279732 0.570268 0.628048 O\n0.780022 0.929890 0.371943 O\n0.279870 0.429805 0.371995 O\n0.504066 0.645623 0.038115 O\n0.004972 0.145288 0.038631 O\n0.274265 0.159598 0.557735 O\n0.774206 0.659713 0.557562 O\n0.601970 0.283321 0.224525 O\n0.101725 0.783287 0.224244 O\n0.623925 0.057426 0.891036 O\n0.123208 0.557020 0.890912 O\n0.623977 0.942449 0.109048 O\n0.123207 0.442907 0.109159 O\n0.274198 0.840469 0.442179 O\n0.774125 0.340284 0.442376 O\n0.602026 0.716715 0.775486 O\n0.101775 0.216772 0.775755 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.2399312483342406,
"density_atomic": 0.09465869631670361,
"volume": 507.0849469488188,
"volume_molar": 6.361951932922749,
"formula_full": "Li12 Co6 Si6 O24",
"formula_reduced": "Li2CoSiO4",
"formula_anonymous": "ABC2D4",
"energy": -333.70210094,
"energy_per_atom": -6.952127102916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.38610094,
"band_gap": 2.6016000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000138,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.437000Z",
"spacegroup": 152
}
]
}