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{
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"results": [
{
"id": "mp-1245054",
"created_at": "2022-09-04T14:42:49.928635Z",
"structure_string": "Zn50 S50\n1.0\n13.394291 -0.174098 -0.018778\n-0.168664 13.930813 0.394010\n-0.007877 0.387700 13.083622\nZn S\n50 50\ndirect\n0.294066 0.309822 0.154770 Zn\n0.521074 0.292258 0.658835 Zn\n0.727119 0.173318 0.655520 Zn\n0.819862 0.979538 0.006111 Zn\n0.310803 0.312357 0.432360 Zn\n0.709609 0.735282 0.235104 Zn\n0.802186 0.983649 0.221322 Zn\n0.992994 0.243169 0.439386 Zn\n0.805864 0.810736 0.749154 Zn\n0.112091 0.001300 0.131102 Zn\n0.557787 0.078824 0.054975 Zn\n0.799479 0.480136 0.863484 Zn\n0.151002 0.467053 0.660598 Zn\n0.865870 0.797927 0.068368 Zn\n0.544282 0.802784 0.655868 Zn\n0.629723 0.296024 0.106944 Zn\n0.533460 0.805821 0.103195 Zn\n0.029247 0.887277 0.790243 Zn\n0.028047 0.341475 0.131688 Zn\n0.025179 0.672505 0.656578 Zn\n0.192896 0.781365 0.204542 Zn\n0.229971 0.790165 0.917554 Zn\n0.814282 0.323558 0.720001 Zn\n0.115561 0.135483 0.504963 Zn\n0.797274 0.609848 0.426630 Zn\n0.981866 0.627365 0.223902 Zn\n0.765824 0.187067 0.851145 Zn\n0.118909 0.408028 0.417106 Zn\n0.709951 0.345550 0.441677 Zn\n0.484670 0.228515 0.855016 Zn\n0.683060 0.058140 0.350348 Zn\n0.342745 0.290900 0.739127 Zn\n0.797468 0.161222 0.228047 Zn\n0.114303 0.115211 0.989225 Zn\n0.580377 0.683017 0.837122 Zn\n0.474732 0.935423 0.896835 Zn\n0.849716 0.866235 0.493324 Zn\n0.100262 0.610265 0.445839 Zn\n0.159977 0.422049 0.930644 Zn\n0.416386 0.100187 0.387475 Zn\n0.070968 0.578510 0.904308 Zn\n0.527681 0.841779 0.367030 Zn\n0.081054 0.294553 0.661355 Zn\n0.198203 0.937843 0.398374 Zn\n0.348696 0.916283 0.696140 Zn\n0.845601 0.405873 0.252700 Zn\n0.979705 0.428987 0.577726 Zn\n0.181613 0.548350 0.072796 Zn\n0.365504 0.119926 0.558733 Zn\n0.368113 0.483363 0.285368 Zn\n0.452455 0.948467 0.064124 S\n0.661711 0.250023 0.275105 S\n0.729633 0.484759 0.340557 S\n0.269146 0.945098 0.851327 S\n0.381753 0.458259 0.448362 S\n0.731129 0.117391 0.014643 S\n0.239184 0.936287 0.234716 S\n0.075321 0.726485 0.321238 S\n0.545906 0.071108 0.806808 S\n0.858186 0.309423 0.539928 S\n0.955194 0.339841 0.837035 S\n0.942895 0.545905 0.791204 S\n0.101539 0.733578 0.824343 S\n0.259710 0.421596 0.789257 S\n0.937469 0.580854 0.519855 S\n0.884165 0.431302 0.079149 S\n0.947163 0.932862 0.143013 S\n0.488661 0.231573 0.034430 S\n0.445754 0.803033 0.804687 S\n0.996330 0.150706 0.717597 S\n0.745961 0.764659 0.412069 S\n0.962951 0.187521 0.864196 S\n0.300559 0.211905 0.300472 S\n0.127615 0.978263 0.538167 S\n0.157599 0.283076 0.038958 S\n0.249817 0.239893 0.593750 S\n0.535523 0.719720 0.260214 S\n0.680361 0.714668 0.698549 S\n0.338993 0.468269 0.122761 S\n0.181564 0.620277 0.596373 S\n0.834172 0.652241 0.146676 S\n0.877650 0.871116 0.893162 S\n0.448877 0.778407 0.515990 S\n0.137443 0.020337 0.809810 S\n0.761773 0.016575 0.631351 S\n0.808521 0.030434 0.477124 S\n0.943274 0.823101 0.638155 S\n0.708854 0.879339 0.119514 S\n0.072511 0.488850 0.209477 S\n0.702789 0.455900 0.721630 S\n0.615258 0.690972 0.012157 S\n0.320682 0.861953 0.535163 S\n0.608099 0.233265 0.533811 S\n0.249676 0.706832 0.070227 S\n0.528610 0.572984 0.956204 S\n0.529182 0.002587 0.312489 S\n0.480762 0.038120 0.662754 S\n0.754577 0.379987 0.004442 S\n0.565830 0.395755 0.775257 S\n0.934995 0.259884 0.267745 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.318305032905364,
"density_atomic": 0.041002318566342476,
"volume": 2438.8864702418773,
"volume_molar": 14.687317621456137,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -328.50380861,
"energy_per_atom": -3.2850380861,
"energy_above_hull": null,
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"band_gap": 0.91,
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"updated_at": "2021-11-28T01:35:52.506000Z",
"spacegroup": 1
},
{
"id": "mp-1211677",
"created_at": "2022-09-04T14:42:44.812615Z",
"structure_string": "K2 Cr2 S4 O16\n1.0\n-2.537424 -4.395136 -0.000162\n-7.613328 4.395747 -0.000473\n-0.000866 0.000217 -7.987592\nK Cr S O\n2 2 4 16\ndirect\n0.000028 0.999939 0.500045 K\n0.499992 0.499992 0.499991 K\n0.499577 0.500023 0.999680 Cr\n0.000115 0.999758 0.000245 Cr\n0.500132 0.166672 0.780886 S\n0.999789 0.666852 0.780707 S\n0.999782 0.333367 0.219122 S\n0.500043 0.833143 0.219286 S\n0.499603 0.166694 0.598451 O\n0.999057 0.667312 0.598305 O\n0.999540 0.333324 0.401576 O\n0.499356 0.832609 0.401693 O\n0.760045 0.110209 0.842145 O\n0.259848 0.610183 0.841443 O\n0.285825 0.065147 0.842928 O\n0.785727 0.565109 0.842607 O\n0.259645 0.389958 0.157794 O\n0.760127 0.889749 0.158373 O\n0.455231 0.324817 0.842344 O\n0.955192 0.824787 0.842818 O\n0.785270 0.434839 0.157180 O\n0.285950 0.935010 0.157593 O\n0.955177 0.175212 0.157654 O\n0.454943 0.675298 0.157133 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.06734568025337,
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"formula_full": "K2 Cr2 S4 O16",
"formula_reduced": "KCr(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -167.40608996,
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"updated_at": "2021-11-28T01:35:48.762000Z",
"spacegroup": 150
},
{
"id": "mp-27912",
"created_at": "2022-09-04T14:42:45.499646Z",
"structure_string": "Ni2 H4 O4\n1.0\n3.164607 -0.001016 -0.000862\n1.581425 2.741137 -0.000863\n-0.077778 -0.044906 9.353297\nNi H O\n2 4 4\ndirect\n0.105223 0.894777 0.000000 Ni\n0.105245 0.894756 0.500000 Ni\n0.438898 0.227140 0.286673 H\n0.438890 0.227160 0.786675 H\n0.772841 0.561109 0.213325 H\n0.772860 0.561100 0.713328 H\n0.437187 0.226631 0.390684 O\n0.437167 0.226658 0.890695 O\n0.773342 0.562833 0.109305 O\n0.773370 0.562814 0.609316 O\n",
"nsites": 10,
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"elements": [
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"H",
"O"
],
"chemical_system": "H-Ni-O",
"density": 3.7940435197443234,
"density_atomic": 0.12322692980677642,
"volume": 81.15109266846382,
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"formula_full": "Ni2 H4 O4",
"formula_reduced": "Ni(HO)2",
"formula_anonymous": "AB2C2",
"energy": -57.37567806999999,
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"updated_at": "2021-11-28T01:35:59.440000Z",
"spacegroup": 164
},
{
"id": "mp-15590",
"created_at": "2022-09-04T14:42:46.427003Z",
"structure_string": "Sr16 Nb16 O56\n1.0\n5.801718 0.000000 0.000000\n0.000000 7.975652 0.000000\n0.000000 0.000000 27.352093\nO Sr Nb\n56 16 16\ndirect\n0.426157 0.387561 0.965942 O\n0.926157 0.612439 0.034058 O\n0.426157 0.112438 0.465942 O\n0.926157 0.887561 0.534058 O\n0.949184 0.354801 0.946503 O\n0.449186 0.645200 0.053497 O\n0.949184 0.145200 0.446503 O\n0.449186 0.854800 0.553497 O\n0.294847 0.125121 0.900415 O\n0.794847 0.874878 0.099585 O\n0.294847 0.374878 0.400415 O\n0.794847 0.625122 0.599585 O\n0.553388 0.410701 0.861421 O\n0.053388 0.589298 0.138579 O\n0.553388 0.089298 0.361421 O\n0.053388 0.910701 0.638579 O\n0.058563 0.361155 0.841966 O\n0.558563 0.638845 0.158034 O\n0.058563 0.138846 0.341966 O\n0.558563 0.861155 0.658034 O\n0.728490 0.125184 0.801776 O\n0.322223 0.125149 0.703718 O\n0.728490 0.374816 0.301776 O\n0.228490 0.625183 0.698224 O\n0.504893 0.399355 0.758308 O\n0.004895 0.600646 0.241692 O\n0.504893 0.100645 0.258308 O\n0.004895 0.899355 0.741692 O\n0.005195 0.350777 0.742232 O\n0.505195 0.649223 0.257768 O\n0.005195 0.149222 0.242232 O\n0.505195 0.850777 0.757768 O\n0.437189 0.860898 0.962363 O\n0.937189 0.139102 0.037637 O\n0.437189 0.639102 0.462363 O\n0.937189 0.360897 0.537637 O\n0.961466 0.892011 0.950657 O\n0.461468 0.107989 0.049342 O\n0.961466 0.607989 0.450657 O\n0.461468 0.392011 0.549343 O\n0.203844 0.624419 0.901343 O\n0.703844 0.375581 0.098656 O\n0.203844 0.875582 0.401343 O\n0.703844 0.124419 0.598657 O\n0.549014 0.839895 0.860081 O\n0.049014 0.160106 0.139919 O\n0.549014 0.660106 0.360081 O\n0.049014 0.339894 0.639919 O\n0.056454 0.889387 0.842322 O\n0.556454 0.110612 0.157678 O\n0.056454 0.610612 0.342321 O\n0.556454 0.389387 0.657678 O\n0.822223 0.625149 0.796281 O\n0.322223 0.374852 0.203718 O\n0.822223 0.874851 0.296281 O\n0.228490 0.874816 0.198224 O\n0.669261 0.125248 0.962582 Sr\n0.169261 0.874751 0.037418 Sr\n0.669261 0.374751 0.462582 Sr\n0.169261 0.625249 0.537418 Sr\n0.255645 0.125023 0.798440 Sr\n0.755645 0.874976 0.201560 Sr\n0.255645 0.374976 0.298440 Sr\n0.755645 0.625024 0.701560 Sr\n0.757094 0.124621 0.695187 Sr\n0.257094 0.875380 0.304813 Sr\n0.757094 0.375379 0.195187 Sr\n0.257094 0.624621 0.804814 Sr\n0.212420 0.121429 0.548938 Sr\n0.712420 0.878571 0.451062 Sr\n0.212420 0.378571 0.048937 Sr\n0.712420 0.621430 0.951062 Sr\n0.218828 0.371440 0.911912 Nb\n0.718828 0.628559 0.088088 Nb\n0.218828 0.128560 0.411912 Nb\n0.718828 0.871440 0.588088 Nb\n0.751608 0.378317 0.808721 Nb\n0.251608 0.621683 0.191279 Nb\n0.751608 0.121683 0.308721 Nb\n0.251608 0.878316 0.691279 Nb\n0.250190 0.372071 0.692128 Nb\n0.750190 0.627928 0.307872 Nb\n0.250190 0.127929 0.192128 Nb\n0.750190 0.872071 0.807872 Nb\n0.720446 0.376388 0.589197 Nb\n0.220446 0.623613 0.410803 Nb\n0.720446 0.123612 0.089197 Nb\n0.220446 0.876387 0.910803 Nb\n",
"nsites": 88,
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"elements": [
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"Sr",
"Nb"
],
"chemical_system": "Nb-O-Sr",
"density": 4.965139250189502,
"density_atomic": 0.06952953036105344,
"volume": 1265.6492794217504,
"volume_molar": 8.661270583489037,
"formula_full": "Sr16 Nb16 O56",
"formula_reduced": "Sr2Nb2O7",
"formula_anonymous": "A2B2C7",
"energy": -756.12041268,
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"updated_at": "2021-11-28T01:35:50.015000Z",
"spacegroup": 33
},
{
"id": "mp-1520207",
"created_at": "2022-09-04T14:42:46.776695Z",
"structure_string": "Ba1 Na1 Nd1 Se1 O6\n1.0\n0.000000 -4.151539 -4.151539\n4.151539 0.000000 -4.151539\n4.151539 -4.151539 0.000000\nBa Na Nd Se O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Se\n0.721267 0.278733 0.278733 O\n0.278733 0.721267 0.721267 O\n0.721267 0.278733 0.721267 O\n0.278733 0.721267 0.278733 O\n0.721267 0.721267 0.278733 O\n0.278733 0.278733 0.721267 O\n",
"nsites": 10,
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"elements": [
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"Nd",
"Se",
"O"
],
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"density": 5.564089229349165,
"density_atomic": 0.06987834942163053,
"volume": 143.10584154846316,
"volume_molar": 8.618035213831014,
"formula_full": "Ba1 Na1 Nd1 Se1 O6",
"formula_reduced": "BaNaNdSeO6",
"formula_anonymous": "ABCDE6",
"energy": -64.80093023,
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"updated_at": "2021-11-28T01:35:52.106000Z",
"spacegroup": 216
},
{
"id": "mp-1209449",
"created_at": "2022-09-04T14:42:44.503193Z",
"structure_string": "Rb12 Lu4 Cl24\n1.0\n3.997821 13.055001 0.000000\n-3.997821 13.055001 0.000000\n0.000000 2.146358 12.702412\nRb Lu Cl\n12 4 24\ndirect\n0.304489 0.794586 0.567894 Rb\n0.695511 0.205414 0.432106 Rb\n0.205414 0.695511 0.932106 Rb\n0.794586 0.304489 0.067894 Rb\n0.467129 0.840404 0.854895 Rb\n0.532871 0.159596 0.145105 Rb\n0.159596 0.532871 0.645105 Rb\n0.840404 0.467129 0.354895 Rb\n0.651720 0.025372 0.798509 Rb\n0.348280 0.974628 0.201491 Rb\n0.974628 0.348280 0.701491 Rb\n0.025372 0.651720 0.298509 Rb\n0.783813 0.216187 0.750000 Lu\n0.216187 0.783813 0.250000 Lu\n0.500000 0.000000 0.500000 Lu\n0.000000 0.500000 0.000000 Lu\n0.619071 0.728681 0.580658 Cl\n0.380929 0.271318 0.419342 Cl\n0.271319 0.380929 0.919342 Cl\n0.728681 0.619071 0.080658 Cl\n0.499298 0.386409 0.681625 Cl\n0.500702 0.613591 0.318375 Cl\n0.613591 0.500702 0.818375 Cl\n0.386409 0.499298 0.181625 Cl\n0.776484 0.867980 0.535195 Cl\n0.223516 0.132020 0.464805 Cl\n0.132020 0.223516 0.964805 Cl\n0.867980 0.776484 0.035195 Cl\n0.919288 0.966096 0.194421 Cl\n0.080712 0.033904 0.805579 Cl\n0.033904 0.080712 0.305579 Cl\n0.966096 0.919288 0.694421 Cl\n0.717227 0.168087 0.932543 Cl\n0.282773 0.831913 0.067457 Cl\n0.831913 0.282773 0.567457 Cl\n0.168087 0.717227 0.432543 Cl\n0.363356 0.137798 0.683551 Cl\n0.636644 0.862202 0.316449 Cl\n0.862202 0.636644 0.816449 Cl\n0.137798 0.363356 0.183551 Cl\n",
"nsites": 40,
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"elements": [
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],
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"volume": 1325.917323753359,
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"formula_full": "Rb12 Lu4 Cl24",
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"formula_anonymous": "AB3C6",
"energy": -174.4255218,
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"spacegroup": 15
},
{
"id": "mp-19132",
"created_at": "2022-09-04T14:42:45.344959Z",
"structure_string": "Hg2 W2 O8\n1.0\n3.108479 5.805171 0.000000\n-3.108479 5.805171 0.000000\n0.000000 2.122236 4.828275\nHg W O\n2 2 8\ndirect\n0.000000 0.500000 0.000000 Hg\n0.500000 0.000000 0.500000 Hg\n0.819301 0.180699 0.750000 W\n0.180699 0.819301 0.250000 W\n0.476048 0.757621 0.024256 O\n0.242379 0.523952 0.475744 O\n0.523952 0.242379 0.975744 O\n0.757621 0.476048 0.524256 O\n0.003078 0.187545 0.972889 O\n0.812455 0.996922 0.527111 O\n0.996922 0.812455 0.027111 O\n0.187545 0.003078 0.472889 O\n",
"nsites": 12,
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"volume": 174.254879599921,
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"formula_full": "Hg2 W2 O8",
"formula_reduced": "HgWO4",
"formula_anonymous": "ABC4",
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