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{
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{
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{
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{
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"structure_string": "B2 Mo2\n1.0\n1.582395 -4.269626 0.000000\n1.582395 4.269626 0.000000\n0.000000 0.000000 3.095708\nB Mo\n2 2\ndirect\n0.559466 0.440534 0.750000 B\n0.440534 0.559466 0.250000 B\n0.855687 0.144313 0.750000 Mo\n0.144313 0.855687 0.250000 Mo\n",
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{
"id": "mp-1178562",
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{
"id": "mp-765083",
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"structure_string": "Li10 V6 P16 O58\n1.0\n9.799098 0.000000 0.000000\n-4.860181 8.517685 0.000000\n-0.017283 -0.077780 14.126492\nLi V P O\n10 6 16 58\ndirect\n0.690000 0.913663 0.937244 Li\n0.665058 0.767752 0.442605 Li\n0.230677 0.902013 0.442710 Li\n0.088851 0.771584 0.937860 Li\n0.230378 0.324399 0.940302 Li\n0.099547 0.333334 0.441243 Li\n0.673424 0.337299 0.392484 Li\n0.672240 0.341196 0.890404 Li\n0.306820 0.081673 0.060200 Li\n0.993678 0.992051 0.509470 Li\n0.000022 0.566417 0.744484 V\n0.002131 0.431563 0.247749 V\n0.568507 0.572853 0.247730 V\n0.437278 0.434809 0.747084 V\n0.571287 0.001032 0.747661 V\n0.429697 0.996285 0.251449 V\n0.681942 0.915524 0.156636 P\n0.687128 0.769987 0.656310 P\n0.226838 0.914915 0.658932 P\n0.334294 0.667421 0.869745 P\n0.331643 0.663860 0.372329 P\n0.084051 0.764021 0.155780 P\n0.912294 0.689476 0.338661 P\n0.232488 0.317855 0.157438 P\n0.773998 0.682537 0.838802 P\n0.083982 0.308320 0.655937 P\n0.912790 0.230139 0.839325 P\n0.668100 0.333745 0.629982 P\n0.662300 0.329929 0.131185 P\n0.777836 0.088876 0.339081 P\n0.312694 0.226062 0.340677 P\n0.321416 0.091308 0.841232 P\n0.787305 0.993258 0.417836 O\n0.660603 0.912344 0.673263 O\n0.767553 0.773543 0.920521 O\n0.660654 0.747368 0.170297 O\n0.521783 0.904064 0.182048 O\n0.480685 0.819710 0.833313 O\n0.381182 0.914860 0.670363 O\n0.245597 0.996938 0.928690 O\n0.247741 0.915059 0.165010 O\n0.485815 0.670426 0.328138 O\n0.529188 0.618828 0.667984 O\n0.323654 0.809623 0.334299 O\n0.321373 0.661456 0.974751 O\n0.343196 0.664101 0.477551 O\n0.181588 0.658932 0.823871 O\n0.382019 0.478824 0.181261 O\n0.344616 0.522729 0.828970 O\n0.085327 0.743900 0.670939 O\n0.979731 0.778439 0.238931 O\n0.006334 0.797263 0.417392 O\n0.011396 0.751018 0.062187 O\n0.099200 0.618155 0.182537 O\n0.188270 0.510597 0.333285 O\n0.921351 0.659696 0.840428 O\n0.080740 0.465776 0.673222 O\n0.250531 0.339306 0.668430 O\n0.800171 0.779947 0.741692 O\n0.769870 0.788697 0.564497 O\n0.208586 0.215746 0.420155 O\n0.739358 0.659765 0.340472 O\n0.901050 0.527067 0.333096 O\n0.086738 0.335780 0.162577 O\n0.815995 0.485423 0.674126 O\n0.892150 0.377153 0.824161 O\n0.013687 0.243959 0.920869 O\n0.011612 0.231643 0.563732 O\n0.982770 0.200295 0.742528 O\n0.919829 0.259807 0.339695 O\n0.655730 0.476167 0.178399 O\n0.629561 0.515791 0.827039 O\n0.809181 0.333431 0.173841 O\n0.660246 0.337657 0.025667 O\n0.671421 0.341993 0.524689 O\n0.672356 0.191255 0.671361 O\n0.474889 0.378026 0.332539 O\n0.521106 0.335824 0.672910 O\n0.745098 0.085614 0.843473 O\n0.799635 0.017841 0.239665 O\n0.742006 0.983967 0.063082 O\n0.627445 0.102834 0.331882 O\n0.510153 0.180915 0.167267 O\n0.486762 0.111329 0.823913 O\n0.337504 0.255226 0.844022 O\n0.251917 0.250909 0.066288 O\n0.219923 0.202566 0.241573 O\n0.343560 0.083971 0.341783 O\n0.204784 0.980881 0.568796 O\n0.210989 0.006025 0.750164 O\n",
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{
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"structure_string": "Li3 V2 F9\n1.0\n2.648324 5.025364 0.000000\n-2.648324 5.025364 0.000000\n0.000000 0.795074 7.397250\nLi V F\n3 2 9\ndirect\n0.815699 0.464306 0.538264 Li\n0.969216 0.030784 0.000000 Li\n0.535694 0.184301 0.461736 Li\n0.622304 0.664724 0.152295 V\n0.335276 0.377696 0.847705 V\n0.026563 0.455231 0.045666 F\n0.711277 0.361706 0.333213 F\n0.676102 0.834822 0.354629 F\n0.220533 0.863438 0.189492 F\n0.544769 0.973437 0.954334 F\n0.638294 0.288723 0.666787 F\n0.602735 0.397265 0.000000 F\n0.165178 0.323898 0.645371 F\n0.136562 0.779467 0.810508 F\n",
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{
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{
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{
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"structure_string": "Ba8 Sr4 Zr12 Se36\n1.0\n4.054668 0.000000 0.000000\n0.000000 15.018965 0.000000\n0.000000 0.026675 27.352304\nBa Sr Zr Se\n8 4 12 36\ndirect\n0.500000 0.323719 0.477507 Ba\n0.500000 0.323673 0.144128 Ba\n0.000000 0.826182 0.689261 Ba\n0.000000 0.826223 0.355898 Ba\n0.000000 0.826215 0.022448 Ba\n0.000000 0.674087 0.855823 Ba\n0.000000 0.674473 0.522437 Ba\n0.000000 0.674648 0.189129 Ba\n0.500000 0.176296 0.978283 Sr\n0.500000 0.177063 0.646220 Sr\n0.500000 0.176019 0.312286 Sr\n0.500000 0.322584 0.812118 Sr\n0.500000 0.943599 0.888658 Zr\n0.500000 0.943007 0.555565 Zr\n0.500000 0.942973 0.222250 Zr\n0.500000 0.556357 0.722061 Zr\n0.500000 0.558830 0.387749 Zr\n0.500000 0.558804 0.054308 Zr\n0.000000 0.061587 0.778179 Zr\n0.000000 0.059741 0.444500 Zr\n0.000000 0.059659 0.111151 Zr\n0.000000 0.438250 0.944697 Zr\n0.000000 0.438861 0.612505 Zr\n0.000000 0.438719 0.279043 Zr\n0.500000 0.108359 0.841146 Se\n0.500000 0.106912 0.507719 Se\n0.500000 0.106969 0.174403 Se\n0.500000 0.392213 0.675033 Se\n0.500000 0.392418 0.341963 Se\n0.500000 0.391883 0.008139 Se\n0.000000 0.895377 0.825223 Se\n0.000000 0.894753 0.491944 Se\n0.000000 0.894736 0.158559 Se\n0.000000 0.605342 0.991110 Se\n0.000000 0.604933 0.658797 Se\n0.000000 0.605648 0.324668 Se\n0.500000 0.786909 0.929110 Se\n0.500000 0.786500 0.595907 Se\n0.500000 0.786458 0.262518 Se\n0.500000 0.713133 0.762495 Se\n0.500000 0.714337 0.429133 Se\n0.500000 0.714169 0.095788 Se\n0.000000 0.218408 0.737081 Se\n0.000000 0.213011 0.399768 Se\n0.000000 0.212926 0.066227 Se\n0.000000 0.281928 0.903506 Se\n0.000000 0.279722 0.574593 Se\n0.000000 0.280031 0.241127 Se\n0.500000 0.502837 0.888071 Se\n0.500000 0.504603 0.555768 Se\n0.500000 0.504438 0.222487 Se\n0.500000 0.996994 0.721342 Se\n0.500000 0.995827 0.387944 Se\n0.500000 0.995897 0.054613 Se\n0.000000 0.487948 0.778288 Se\n0.000000 0.493853 0.444307 Se\n0.000000 0.493823 0.110929 Se\n0.000000 0.011819 0.944733 Se\n0.000000 0.011760 0.611383 Se\n0.000000 0.011554 0.277975 Se\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Ba-Se-Sr-Zr",
"density": 5.369748733957154,
"density_atomic": 0.03602151967965308,
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"volume_molar": 16.718175172941507,
"formula_full": "Ba8 Sr4 Zr12 Se36",
"formula_reduced": "Ba2Sr(ZrSe3)3",
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"energy": -364.80878108,
"energy_per_atom": -6.080146351333334,
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"updated_at": "2021-11-28T01:36:25.203000Z",
"spacegroup": 6
},
{
"id": "mp-1175352",
"created_at": "2022-09-04T14:44:07.252425Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n1.440480 4.902145 0.000000\n-1.440480 4.902145 0.000000\n0.000000 2.120315 15.718694\nLi Mn Co O\n7 4 1 12\ndirect\n0.254404 0.254404 0.077249 Li\n0.747415 0.747415 0.252512 Li\n0.237064 0.237064 0.429354 Li\n0.745932 0.745932 0.595702 Li\n0.270825 0.270825 0.739491 Li\n0.757958 0.757958 0.903040 Li\n0.000319 0.000319 0.665796 Li\n0.005203 0.005203 0.993502 Mn\n0.485032 0.485032 0.511860 Mn\n0.505107 0.505107 0.165033 Mn\n0.989270 0.989270 0.339839 Mn\n0.517975 0.517975 0.810906 Co\n0.387485 0.387485 0.967437 O\n0.895903 0.895903 0.121361 O\n0.379169 0.379169 0.296823 O\n0.875863 0.875863 0.467322 O\n0.382220 0.382220 0.614886 O\n0.887372 0.887372 0.793675 O\n0.118664 0.118664 0.203688 O\n0.599737 0.599737 0.381223 O\n0.102937 0.102937 0.537583 O\n0.630304 0.630304 0.713433 O\n0.106838 0.106838 0.884593 O\n0.617005 0.617005 0.033691 O\n",
"nsites": 24,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.884172003922035,
"density_atomic": 0.10811137743679362,
"volume": 221.99328663656507,
"volume_molar": 5.570311749585092,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -165.24638969,
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"updated_at": "2021-11-28T01:36:27.344000Z",
"spacegroup": 8
},
{
"id": "mp-1245554",
"created_at": "2022-09-04T14:44:06.158685Z",
"structure_string": "Ga4 B8 N12\n1.0\n4.998820 0.131493 0.016846\n-7.774321 4.028086 0.000000\n-0.057284 -0.110558 11.489062\nGa B N\n4 8 12\ndirect\n0.249157 0.084350 0.611696 Ga\n0.750843 0.835192 0.888304 Ga\n0.750843 0.915650 0.388304 Ga\n0.249157 0.164808 0.111696 Ga\n0.816415 0.182457 0.949856 B\n0.183585 0.366043 0.550144 B\n0.183585 0.817543 0.050144 B\n0.816415 0.633957 0.449856 B\n0.530439 0.944055 0.708538 B\n0.469561 0.413616 0.791462 B\n0.469561 0.055945 0.291462 B\n0.530439 0.586384 0.208538 B\n0.000000 0.672567 0.750000 N\n0.000000 0.327433 0.250000 N\n0.735350 0.162302 0.625504 N\n0.264650 0.426951 0.874496 N\n0.264650 0.837698 0.374496 N\n0.735350 0.573049 0.125504 N\n0.371888 0.061476 0.996541 N\n0.628112 0.689587 0.503459 N\n0.628112 0.938524 0.003459 N\n0.371888 0.310413 0.496541 N\n0.000000 0.069876 0.750000 N\n0.000000 0.930124 0.250000 N\n",
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"elements": [
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"B",
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],
"chemical_system": "B-Ga-N",
"density": 3.6438492481025664,
"density_atomic": 0.09872345803157102,
"volume": 243.10331585351256,
"volume_molar": 6.100009947052468,
"formula_full": "Ga4 B8 N12",
"formula_reduced": "GaB2N3",
"formula_anonymous": "AB2C3",
"energy": -185.80537446,
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"updated_at": "2021-11-28T01:36:33.291000Z",
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}
]
}