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{
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"results": [
{
"id": "mp-1031642",
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"structure_string": "Mg6 Cd1 Ni1 O8\n1.0\n8.655272 0.000000 0.000000\n0.000000 4.355801 0.000000\n0.000000 0.000000 4.355801\nMg Cd Ni O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.253889 0.000000 0.500000 Mg\n0.746111 0.000000 0.500000 Mg\n0.253889 0.500000 0.000000 Mg\n0.746111 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Ni\n0.249152 0.000000 0.000000 O\n0.750848 0.000000 0.000000 O\n0.266450 0.500000 0.500000 O\n0.733550 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:40:27.814822Z",
"structure_string": "Ca2 Ga2 H10\n1.0\n4.394856 0.000000 0.000000\n0.000000 6.658708 0.000000\n0.000000 1.504824 6.603233\nCa Ga H\n2 2 10\ndirect\n0.999799 0.829594 0.667980 Ca\n0.499799 0.170406 0.332020 Ca\n0.242232 0.714352 0.202142 Ga\n0.742232 0.285648 0.797858 Ga\n0.077423 0.679861 0.001014 H\n0.577423 0.320139 0.998986 H\n0.499292 0.879948 0.582617 H\n0.999292 0.120052 0.417383 H\n0.449328 0.518150 0.289118 H\n0.949328 0.481850 0.710882 H\n0.447927 0.916775 0.143945 H\n0.947927 0.083225 0.856055 H\n0.985799 0.737273 0.361057 H\n0.485799 0.262727 0.638943 H\n",
"nsites": 14,
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],
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"formula_full": "Ca2 Ga2 H10",
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"spacegroup": 4
},
{
"id": "mp-23939",
"created_at": "2022-09-04T14:43:09.745377Z",
"structure_string": "H8 O8\n1.0\n3.331836 0.000000 0.000000\n0.000000 3.331836 0.000000\n0.000000 0.000000 11.298106\nH O\n8 8\ndirect\n0.645420 0.184731 0.493061 H\n0.354580 0.815269 0.993061 H\n0.184731 0.645420 0.506939 H\n0.684731 0.854580 0.243061 H\n0.315269 0.145420 0.743061 H\n0.854580 0.684731 0.756939 H\n0.145420 0.315269 0.256939 H\n0.815269 0.354580 0.006939 H\n0.960021 0.786458 0.211781 O\n0.039979 0.213542 0.711781 O\n0.786458 0.960021 0.788219 O\n0.286458 0.539979 0.961781 O\n0.713542 0.460021 0.461781 O\n0.539979 0.286458 0.038219 O\n0.460021 0.713542 0.538219 O\n0.213542 0.039979 0.288219 O\n",
"nsites": 16,
"nelements": 2,
"elements": [
"H",
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],
"chemical_system": "H-O",
"density": 1.801368651584606,
"density_atomic": 0.1275695738927165,
"volume": 125.42175623676289,
"volume_molar": 4.720671690151212,
"formula_full": "H8 O8",
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"energy": -80.35023075999999,
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"updated_at": "2021-11-28T01:36:06.495000Z",
"spacegroup": 92
},
{
"id": "mp-1221224",
"created_at": "2022-09-04T14:47:16.759344Z",
"structure_string": "Na3 Br1 Cl2\n1.0\n2.056849 -3.562567 0.000000\n2.056849 3.562567 0.000000\n0.000000 0.000000 10.084490\nNa Br Cl\n3 1 2\ndirect\n0.000000 0.000000 0.500000 Na\n0.333333 0.666667 0.175369 Na\n0.666667 0.333333 0.824631 Na\n0.000000 0.000000 0.000000 Br\n0.333333 0.666667 0.663435 Cl\n0.666667 0.333333 0.336565 Cl\n",
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],
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"volume": 147.79147581517634,
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"formula_full": "Na3 Br1 Cl2",
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"energy": -21.40414627,
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"updated_at": "2021-11-28T01:38:02.587000Z",
"spacegroup": 164
},
{
"id": "mp-1113651",
"created_at": "2022-09-04T14:47:56.387381Z",
"structure_string": "Rb2 Tl1 Cr1 F6\n1.0\n6.487940 0.000000 0.000000\n3.243970 5.618721 0.000000\n3.243970 1.872907 5.297381\nRb Tl Cr F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Cr\n0.211544 0.788456 0.211544 F\n0.788456 0.788456 0.211544 F\n0.788456 0.211544 0.788456 F\n0.788456 0.211544 0.211544 F\n0.211544 0.788456 0.788456 F\n0.211544 0.211544 0.788456 F\n",
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"F"
],
"chemical_system": "Cr-F-Rb-Tl",
"density": 4.654638640331341,
"density_atomic": 0.05178386931748129,
"volume": 193.1103282122679,
"volume_molar": 11.629375787040763,
"formula_full": "Rb2 Tl1 Cr1 F6",
"formula_reduced": "Rb2TlCrF6",
"formula_anonymous": "ABC2D6",
"energy": -54.19651803,
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"updated_at": "2021-11-28T01:38:18.143000Z",
"spacegroup": 225
},
{
"id": "mp-676881",
"created_at": "2022-09-04T14:42:16.461340Z",
"structure_string": "Ho8 Zr6 O24\n1.0\n6.405281 0.000000 0.000000\n-1.043350 6.372916 0.000000\n-2.107008 -2.416726 12.468746\nHo Zr O\n8 6 24\ndirect\n0.389488 0.863337 0.096676 Ho\n0.311581 0.609503 0.819092 Ho\n0.299301 0.610168 0.319073 Ho\n0.859731 0.692158 0.446740 Ho\n0.688419 0.390497 0.180908 Ho\n0.140269 0.307842 0.553260 Ho\n0.610512 0.136663 0.903324 Ho\n0.700699 0.389832 0.680927 Ho\n0.992094 0.993406 0.247168 Zr\n0.391578 0.855942 0.593000 Zr\n0.007906 0.006594 0.752832 Zr\n0.855024 0.676841 0.946224 Zr\n0.144976 0.323159 0.053776 Zr\n0.608422 0.144058 0.407000 Zr\n0.320305 0.943949 0.788501 O\n0.036788 0.894025 0.089024 O\n0.317711 0.961034 0.297070 O\n0.075599 0.920317 0.594297 O\n0.589282 0.818548 0.963290 O\n0.923039 0.692847 0.791437 O\n0.173808 0.575083 0.965616 O\n0.568001 0.829804 0.463347 O\n0.407300 0.566320 0.158050 O\n0.923234 0.681644 0.277923 O\n0.185171 0.592308 0.469211 O\n0.592700 0.433680 0.841950 O\n0.426234 0.583539 0.658585 O\n0.826192 0.424917 0.034384 O\n0.076961 0.307153 0.208563 O\n0.573766 0.416461 0.341415 O\n0.410718 0.181452 0.036710 O\n0.814829 0.407692 0.530789 O\n0.076766 0.318356 0.722077 O\n0.431999 0.170196 0.536653 O\n0.963212 0.105975 0.910976 O\n0.679695 0.056051 0.211499 O\n0.924401 0.079683 0.405703 O\n0.682289 0.038966 0.702930 O\n",
"nsites": 38,
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"elements": [
"Ho",
"Zr",
"O"
],
"chemical_system": "Ho-O-Zr",
"density": 7.343134329345058,
"density_atomic": 0.07465939002529123,
"volume": 508.9781739058853,
"volume_molar": 8.066153176392106,
"formula_full": "Ho8 Zr6 O24",
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"energy": -356.89366694,
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"updated_at": "2021-11-28T01:35:45.688000Z",
"spacegroup": 2
},
{
"id": "mp-24022",
"created_at": "2022-09-04T14:44:13.359540Z",
"structure_string": "Rb4 H12 Se8 O24\n1.0\n6.061721 0.000000 0.000000\n0.000000 6.488114 0.000000\n0.000000 0.000000 18.277622\nRb H Se O\n4 12 8 24\ndirect\n0.017770 0.482597 0.163137 Rb\n0.517770 0.017403 0.836863 Rb\n0.982230 0.982597 0.336863 Rb\n0.482230 0.517403 0.663137 Rb\n0.025786 0.250098 0.780557 H\n0.525786 0.249902 0.219443 H\n0.974214 0.750098 0.719443 H\n0.474214 0.749902 0.280557 H\n0.349103 0.532186 0.865471 H\n0.849103 0.967814 0.134529 H\n0.650897 0.032186 0.634529 H\n0.150897 0.467814 0.365471 H\n0.729455 0.709477 0.013451 H\n0.229455 0.790523 0.986549 H\n0.270545 0.209477 0.486549 H\n0.770545 0.290523 0.513451 H\n0.962878 0.547161 0.853600 Se\n0.462878 0.952839 0.146400 Se\n0.037122 0.047161 0.646400 Se\n0.537122 0.452839 0.353600 Se\n0.480600 0.424476 0.006049 Se\n0.980600 0.075524 0.993951 Se\n0.519400 0.924476 0.493951 Se\n0.019400 0.575524 0.506049 Se\n0.980081 0.560026 0.413219 O\n0.480081 0.939974 0.586781 O\n0.019919 0.060026 0.086781 O\n0.519919 0.439974 0.913219 O\n0.789594 0.428986 0.541011 O\n0.289594 0.071014 0.458989 O\n0.210406 0.928986 0.958989 O\n0.710406 0.571014 0.041011 O\n0.240434 0.422954 0.523829 O\n0.740434 0.077046 0.476171 O\n0.759566 0.922954 0.976171 O\n0.259566 0.577046 0.023829 O\n0.666694 0.323644 0.286481 O\n0.166694 0.176356 0.713519 O\n0.333306 0.823644 0.213519 O\n0.833306 0.676356 0.786481 O\n0.258313 0.408883 0.324968 O\n0.758313 0.091117 0.675032 O\n0.741687 0.908883 0.175032 O\n0.241687 0.591117 0.824968 O\n0.558393 0.718809 0.328323 O\n0.058393 0.781191 0.671677 O\n0.441607 0.218809 0.171677 O\n0.941607 0.281191 0.828323 O\n",
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"updated_at": "2021-11-28T01:36:31.735000Z",
"spacegroup": 19
},
{
"id": "mp-693746",
"created_at": "2022-09-04T14:41:18.597846Z",
"structure_string": "Na17 Zr7 Sc5 Si6 P12 O72\n1.0\n9.168175 0.000000 0.000000\n-4.537151 7.967955 0.000000\n-0.100068 -0.183559 22.459853\nNa Zr Sc Si P O\n17 7 5 6 12 72\ndirect\n0.325179 0.690578 0.321402 Na\n0.827408 0.219579 0.029411 Na\n0.886952 0.766107 0.126304 Na\n0.675883 0.305414 0.173569 Na\n0.660083 0.342915 0.663336 Na\n0.561640 0.471504 0.294816 Na\n0.306300 0.277192 0.080505 Na\n0.220282 0.432986 0.463386 Na\n0.004884 0.985609 0.502641 Na\n0.789740 0.579447 0.540366 Na\n0.884256 0.129722 0.626106 Na\n0.657661 0.954968 0.419298 Na\n0.541016 0.090899 0.798033 Na\n0.337954 0.647253 0.836731 Na\n0.095244 0.225254 0.882166 Na\n0.189334 0.797138 0.961137 Na\n0.996345 0.627483 0.750799 Na\n0.621788 0.812227 0.047039 Zr\n0.059776 0.528424 0.121805 Zr\n0.951353 0.481264 0.379344 Zr\n0.381515 0.184216 0.453909 Zr\n0.269070 0.129320 0.217095 Zr\n0.283907 0.146433 0.711399 Zr\n0.715326 0.850054 0.785166 Zr\n0.728241 0.870029 0.281915 Sc\n0.595517 0.793863 0.551152 Sc\n0.071523 0.538321 0.615187 Sc\n0.928822 0.464164 0.882607 Sc\n0.395955 0.200253 0.946548 Sc\n0.907030 0.103367 0.153756 Si\n0.984546 0.700838 0.250945 Si\n0.233935 0.763403 0.485998 Si\n0.335039 0.374984 0.583087 Si\n0.566202 0.429864 0.818878 Si\n0.663004 0.041220 0.915590 Si\n0.764106 0.524083 0.013806 P\n0.569019 0.137578 0.319671 P\n0.340309 0.963838 0.084596 P\n0.442384 0.572413 0.182389 P\n0.092081 0.192281 0.348651 P\n0.902450 0.804054 0.650957 P\n0.659350 0.625581 0.418002 P\n0.772488 0.237252 0.514031 P\n0.432168 0.863730 0.681026 P\n0.233870 0.474868 0.985914 P\n0.992393 0.290767 0.750592 P\n0.107121 0.903137 0.844729 P\n0.263415 0.537849 0.163686 O\n0.108689 0.446420 0.037403 O\n0.829910 0.983692 0.094234 O\n0.183815 0.789679 0.098015 O\n0.801654 0.014249 0.212656 O\n0.904775 0.277805 0.139371 O\n0.043117 0.621755 0.304696 O\n0.947989 0.586180 0.189789 O\n0.840445 0.494876 0.072177 O\n0.747770 0.284976 0.331780 O\n0.565710 0.968060 0.316200 O\n0.493918 0.940384 0.075242 O\n0.815816 0.709513 0.264649 O\n0.596183 0.211353 0.496844 O\n0.751225 0.683603 0.025983 O\n0.591584 0.367681 0.003872 O\n0.506368 0.181995 0.261312 O\n0.456524 0.129938 0.371910 O\n0.382389 0.088938 0.138079 O\n0.164202 0.647150 0.424563 O\n0.502028 0.455504 0.432579 O\n0.299039 0.036667 0.029518 O\n0.106093 0.666166 0.540625 O\n0.235883 0.941025 0.475102 O\n0.437431 0.400452 0.191150 O\n0.562605 0.664276 0.130774 O\n0.379757 0.287236 0.638155 O\n0.140916 0.889458 0.236365 O\n0.491052 0.668819 0.242232 O\n0.282236 0.250560 0.523765 O\n0.207874 0.213257 0.294939 O\n0.168171 0.167556 0.407121 O\n0.081786 0.948098 0.664633 O\n0.896080 0.631697 0.646424 O\n0.101270 0.138413 0.160081 O\n0.802766 0.586650 0.402772 O\n0.169502 0.393608 0.595959 O\n0.932169 0.880087 0.827226 O\n0.095159 0.362506 0.356377 O\n0.914134 0.043600 0.340625 O\n0.843486 0.846687 0.591852 O\n0.790016 0.795458 0.703389 O\n0.721729 0.749367 0.471976 O\n0.495305 0.311366 0.758246 O\n0.832827 0.121750 0.764018 O\n0.615682 0.704272 0.364865 O\n0.441677 0.338259 0.874449 O\n0.570299 0.608155 0.807097 O\n0.768811 0.067393 0.522014 O\n0.891968 0.331809 0.461841 O\n0.696388 0.959913 0.975414 O\n0.503062 0.553063 0.568729 O\n0.825668 0.339315 0.573406 O\n0.625670 0.918790 0.857371 O\n0.551021 0.884734 0.629374 O\n0.498504 0.833137 0.741150 O\n0.403768 0.626502 0.004843 O\n0.244291 0.312806 0.979638 O\n0.422223 0.789496 0.496272 O\n0.135076 0.251758 0.735159 O\n0.496861 0.060601 0.922421 O\n0.435263 0.034097 0.689529 O\n0.251971 0.717715 0.671181 O\n0.174987 0.517918 0.927067 O\n0.051700 0.411764 0.805431 O\n0.952189 0.372675 0.697139 O\n0.098049 0.730854 0.854330 O\n0.225719 0.988894 0.791526 O\n0.834194 0.224174 0.908105 O\n0.164637 0.008990 0.902552 O\n0.885114 0.557153 0.961635 O\n0.755088 0.455604 0.828439 O\n",
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