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{
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"results": [
{
"id": "mp-1234041",
"created_at": "2022-09-04T14:44:07.265028Z",
"structure_string": "Ba2 Mg1 Nb6 N2 O14\n1.0\n8.939884 -0.105549 -0.000727\n-0.113533 10.416386 2.035814\n-0.000557 -0.000462 4.067036\nBa Mg Nb N O\n2 1 6 2 14\ndirect\n0.251785 0.726327 0.134654 Ba\n0.739903 0.031297 0.982682 Ba\n0.257371 0.992724 0.500930 Mg\n0.041525 0.273763 0.360891 Nb\n0.242828 0.460191 0.767781 Nb\n0.448856 0.281059 0.357736 Nb\n0.570143 0.731984 0.631573 Nb\n0.762350 0.540468 0.227639 Nb\n0.928115 0.734864 0.630641 Nb\n0.746991 0.599595 0.698029 N\n0.909098 0.419371 0.288173 N\n0.094169 0.866179 0.565541 O\n0.087081 0.299402 0.848066 O\n0.095374 0.593984 0.701053 O\n0.247830 0.439582 0.278066 O\n0.249289 0.174695 0.410422 O\n0.402072 0.596567 0.699430 O\n0.408770 0.309837 0.843074 O\n0.417772 0.870643 0.561468 O\n0.569547 0.143333 0.426816 O\n0.574369 0.729353 0.133065 O\n0.586959 0.425492 0.285245 O\n0.755263 0.859080 0.568487 O\n0.922629 0.723612 0.136408 O\n0.914604 0.134620 0.430496 O\n",
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"formula_full": "Ba2 Mg1 Nb6 N2 O14",
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{
"id": "mp-1094578",
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"structure_string": "Li1 Mg1\n1.0\n5.042161 -1.564963 0.000000\n5.042161 1.564963 0.000000\n4.556435 0.000000 2.666720\nLi Mg\n1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Mg\n",
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"volume": 42.085083845072546,
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"formula_full": "Li1 Mg1",
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"updated_at": "2021-11-28T01:36:25.794000Z",
"spacegroup": 166
},
{
"id": "mp-558588",
"created_at": "2022-09-04T14:44:06.522924Z",
"structure_string": "Ba12 Pt24 S36\n1.0\n11.209130 0.000000 0.000000\n0.000000 11.209130 0.000000\n0.000000 0.000000 13.339116\nBa Pt S\n12 24 36\ndirect\n0.898630 0.677470 0.249859 Ba\n0.822530 0.398630 0.499859 Ba\n0.677470 0.898630 0.750141 Ba\n0.601370 0.177470 0.000141 Ba\n0.177470 0.601370 0.999859 Ba\n0.101370 0.322530 0.749859 Ba\n0.394129 0.394129 0.500000 Ba\n0.322530 0.101370 0.250141 Ba\n0.398630 0.822530 0.500141 Ba\n0.105871 0.894129 0.750000 Ba\n0.894129 0.105871 0.250000 Ba\n0.605871 0.605871 0.000000 Ba\n0.634303 0.039686 0.366946 Pt\n0.357835 0.269687 0.867876 Pt\n0.111265 0.111265 0.000000 Pt\n0.039686 0.634303 0.633054 Pt\n0.386554 0.613446 0.750000 Pt\n0.888735 0.888735 0.500000 Pt\n0.769687 0.142165 0.617876 Pt\n0.134303 0.460314 0.383054 Pt\n0.886554 0.886554 0.000000 Pt\n0.730313 0.642165 0.632124 Pt\n0.857835 0.230313 0.882124 Pt\n0.230313 0.857835 0.117876 Pt\n0.611265 0.388735 0.750000 Pt\n0.460314 0.134303 0.616946 Pt\n0.539686 0.865697 0.116946 Pt\n0.113446 0.113446 0.500000 Pt\n0.142165 0.769687 0.382124 Pt\n0.642165 0.730313 0.367876 Pt\n0.865697 0.539686 0.883054 Pt\n0.388735 0.611265 0.250000 Pt\n0.960314 0.365697 0.133054 Pt\n0.613446 0.386554 0.250000 Pt\n0.365697 0.960314 0.866946 Pt\n0.269687 0.357835 0.132124 Pt\n0.114285 0.322599 0.251272 S\n0.177401 0.614285 0.501272 S\n0.598506 0.598506 0.500000 S\n0.319847 0.112500 0.980354 S\n0.597632 0.594550 0.238768 S\n0.680153 0.887500 0.480354 S\n0.098506 0.901494 0.250000 S\n0.094550 0.902368 0.988768 S\n0.324097 0.104900 0.482607 S\n0.822599 0.385715 0.001272 S\n0.097632 0.905450 0.511232 S\n0.175903 0.604900 0.767393 S\n0.395100 0.824097 0.732607 S\n0.902368 0.094550 0.011232 S\n0.824097 0.395100 0.267393 S\n0.322599 0.114285 0.748728 S\n0.895100 0.675903 0.017393 S\n0.112500 0.319847 0.019646 S\n0.612500 0.180153 0.730354 S\n0.614285 0.177401 0.498728 S\n0.401494 0.401494 0.000000 S\n0.675903 0.895100 0.982607 S\n0.905450 0.097632 0.488768 S\n0.402368 0.405450 0.738768 S\n0.180153 0.612500 0.269646 S\n0.604900 0.175903 0.232607 S\n0.819847 0.387500 0.769646 S\n0.901494 0.098506 0.750000 S\n0.885715 0.677401 0.751272 S\n0.387500 0.819847 0.230354 S\n0.887500 0.680153 0.519646 S\n0.594550 0.597632 0.761232 S\n0.677401 0.885715 0.248728 S\n0.104900 0.324097 0.517393 S\n0.385715 0.822599 0.998728 S\n0.405450 0.402368 0.261232 S\n",
"nsites": 72,
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"elements": [
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],
"chemical_system": "Ba-Pt-S",
"density": 7.415292095988583,
"density_atomic": 0.04295973909537509,
"volume": 1675.9878322387506,
"volume_molar": 14.018103663595864,
"formula_full": "Ba12 Pt24 S36",
"formula_reduced": "BaPt2S3",
"formula_anonymous": "AB2C3",
"energy": -406.2385341,
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"updated_at": "2021-11-28T01:36:27.783000Z",
"spacegroup": 92
},
{
"id": "mp-1203715",
"created_at": "2022-09-04T14:44:08.147918Z",
"structure_string": "Cs4 Ti2 P8 O26\n1.0\n5.219708 0.000000 0.000000\n1.340691 8.010281 0.000000\n1.694793 1.352838 15.904895\nCs Ti P O\n4 2 8 26\ndirect\n0.675649 0.743305 0.988597 Cs\n0.324351 0.256695 0.011403 Cs\n0.266731 0.298788 0.529787 Cs\n0.733269 0.701212 0.470213 Cs\n0.445294 0.057636 0.260316 Ti\n0.554706 0.942364 0.739684 Ti\n0.875027 0.219823 0.351253 P\n0.124973 0.780177 0.648747 P\n0.666097 0.406043 0.196050 P\n0.333903 0.593957 0.803950 P\n0.314827 0.673607 0.286999 P\n0.685173 0.326393 0.713001 P\n0.021869 0.901178 0.163699 P\n0.978131 0.098822 0.836301 P\n0.707633 0.087102 0.333303 O\n0.292367 0.912898 0.666697 O\n0.789216 0.299922 0.431353 O\n0.210784 0.700078 0.568647 O\n0.849518 0.362667 0.271339 O\n0.150482 0.637333 0.728661 O\n0.166907 0.142366 0.344803 O\n0.833093 0.857634 0.655197 O\n0.513381 0.591353 0.212376 O\n0.486619 0.408647 0.787624 O\n0.812435 0.418890 0.111842 O\n0.187565 0.581110 0.888158 O\n0.464878 0.285058 0.208289 O\n0.535122 0.714942 0.791711 O\n0.433134 0.824862 0.307831 O\n0.566866 0.175138 0.692169 O\n0.060311 0.747845 0.239506 O\n0.939689 0.252155 0.760494 O\n0.257139 0.552288 0.358688 O\n0.742861 0.447712 0.641312 O\n0.117379 0.836822 0.080350 O\n0.882621 0.163178 0.919650 O\n0.727481 0.967657 0.174503 O\n0.272519 0.032343 0.825497 O\n0.181628 0.033075 0.187981 O\n0.818372 0.966925 0.812019 O\n",
"nsites": 40,
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],
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"formula_full": "Cs4 Ti2 P8 O26",
"formula_reduced": "Cs2TiP4O13",
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"energy": -304.37984574,
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"updated_at": "2021-11-28T01:36:34.540000Z",
"spacegroup": 2
},
{
"id": "mp-1021327",
"created_at": "2022-09-04T14:44:08.421421Z",
"structure_string": "K1 Li1 I1 Cl1\n1.0\n4.310646 0.000000 0.000000\n0.000000 4.310646 0.000000\n0.000000 0.000000 6.867513\nK Li I Cl\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 I\n0.000000 0.000000 0.500000 Cl\n",
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"volume": 127.60985298871383,
"volume_molar": 19.212112426523536,
"formula_full": "K1 Li1 I1 Cl1",
"formula_reduced": "KLiICl",
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"energy": -13.39467054,
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"spacegroup": 123
},
{
"id": "mp-1247261",
"created_at": "2022-09-04T14:44:08.422650Z",
"structure_string": "Ca1 Rh1 N2\n1.0\n5.395462 0.247971 0.156133\n4.267834 3.310303 0.156133\n4.267834 1.571526 2.917667\nCa Rh N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Rh\n0.766782 0.766782 0.766782 N\n0.233218 0.233218 0.233218 N\n",
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{
"id": "mp-1197806",
"created_at": "2022-09-04T14:44:08.242392Z",
"structure_string": "Ba16 Re6 O37\n1.0\n2.983664 10.558659 0.000000\n-2.983664 10.558659 0.000000\n0.000000 0.691464 15.819918\nBa Re O\n16 6 37\ndirect\n0.548550 0.548550 0.857822 Ba\n0.451450 0.451450 0.142178 Ba\n0.181299 0.181299 0.954912 Ba\n0.818701 0.818701 0.045088 Ba\n0.420345 0.420345 0.648299 Ba\n0.579655 0.579655 0.351701 Ba\n0.912783 0.912783 0.798824 Ba\n0.087217 0.087217 0.201176 Ba\n0.606992 0.606992 0.602967 Ba\n0.393008 0.393008 0.397033 Ba\n0.735786 0.735786 0.799476 Ba\n0.264214 0.264214 0.200524 Ba\n0.236091 0.236091 0.600721 Ba\n0.763909 0.763909 0.399279 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.358017 0.358017 0.929561 Re\n0.641983 0.641983 0.070439 Re\n0.080814 0.080814 0.734724 Re\n0.919186 0.919186 0.265276 Re\n0.827125 0.827125 0.609086 Re\n0.172875 0.172875 0.390914 Re\n0.336129 0.336129 0.050494 O\n0.663871 0.663871 0.949506 O\n0.915926 0.915926 0.625782 O\n0.084074 0.084074 0.374218 O\n0.737147 0.737147 0.605984 O\n0.262853 0.262853 0.394016 O\n0.397548 0.397548 0.822537 O\n0.602452 0.602452 0.177463 O\n0.073162 0.520268 0.909345 O\n0.520268 0.073162 0.909345 O\n0.926838 0.479732 0.090655 O\n0.479732 0.926838 0.090655 O\n0.066824 0.603278 0.528491 O\n0.603278 0.066824 0.528491 O\n0.933176 0.396722 0.471509 O\n0.396722 0.933176 0.471509 O\n0.785607 0.251705 0.724266 O\n0.251705 0.785607 0.724266 O\n0.214393 0.748295 0.275734 O\n0.748295 0.214393 0.275734 O\n0.058427 0.058427 0.854836 O\n0.941573 0.941573 0.145164 O\n0.097016 0.097016 0.617632 O\n0.902984 0.902984 0.382368 O\n0.917687 0.367268 0.752805 O\n0.367268 0.917687 0.752805 O\n0.082313 0.632732 0.247195 O\n0.632732 0.082313 0.247195 O\n0.184482 0.648711 0.956959 O\n0.648711 0.184482 0.956959 O\n0.815518 0.351289 0.043041 O\n0.351289 0.815518 0.043041 O\n0.500000 0.500000 0.500000 O\n0.043756 0.595931 0.697360 O\n0.595931 0.043756 0.697360 O\n0.956244 0.404069 0.302640 O\n0.404069 0.956244 0.302640 O\n",
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"formula_full": "Ba16 Re6 O37",
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{
"id": "mp-9698",
"created_at": "2022-09-04T14:44:08.244044Z",
"structure_string": "Rb12 Al2 Sb6\n1.0\n6.332325 0.000000 0.000000\n0.000000 10.912455 0.000000\n0.000000 2.359008 12.317723\nRb Al Sb\n12 2 6\ndirect\n0.750000 0.123376 0.321934 Rb\n0.250000 0.876624 0.678066 Rb\n0.750000 0.135311 0.977201 Rb\n0.250000 0.864689 0.022799 Rb\n0.750000 0.438415 0.460355 Rb\n0.250000 0.561585 0.539645 Rb\n0.750000 0.457896 0.078051 Rb\n0.250000 0.542104 0.921949 Rb\n0.750000 0.739718 0.224309 Rb\n0.250000 0.260282 0.775691 Rb\n0.750000 0.084285 0.630863 Rb\n0.250000 0.915715 0.369137 Rb\n0.750000 0.679006 0.720487 Al\n0.250000 0.320994 0.279513 Al\n0.750000 0.433126 0.773815 Sb\n0.250000 0.566874 0.226185 Sb\n0.750000 0.786546 0.511726 Sb\n0.250000 0.213454 0.488274 Sb\n0.750000 0.821307 0.875641 Sb\n0.250000 0.178693 0.124359 Sb\n",
"nsites": 20,
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"formula_full": "Rb12 Al2 Sb6",
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{
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