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{
"id": "mp-706301",
"created_at": "2022-09-04T14:48:27.610550Z",
"structure_string": "H16 Cl16 O64\n1.0\n8.858129 0.000000 0.000000\n0.000000 9.158744 0.000000\n0.000000 0.000000 16.189140\nH Cl O\n16 16 64\ndirect\n0.869722 0.239086 0.987310 H\n0.369722 0.760914 0.012690 H\n0.369722 0.260914 0.987310 H\n0.869722 0.739086 0.012690 H\n0.668057 0.517990 0.235279 H\n0.168057 0.482010 0.764721 H\n0.168057 0.982010 0.235279 H\n0.668057 0.017990 0.764721 H\n0.174439 0.480266 0.268094 H\n0.674439 0.519734 0.731906 H\n0.674439 0.019734 0.268094 H\n0.174439 0.980266 0.731906 H\n0.109331 0.265549 0.499588 H\n0.609331 0.734451 0.500412 H\n0.609331 0.234451 0.499588 H\n0.109331 0.765549 0.500412 H\n0.747220 0.040359 0.009814 Cl\n0.247220 0.959641 0.990186 Cl\n0.247220 0.459641 0.009814 Cl\n0.747220 0.540359 0.990186 Cl\n0.538503 0.715740 0.249597 Cl\n0.038503 0.284260 0.750403 Cl\n0.038503 0.784260 0.249597 Cl\n0.538503 0.215740 0.750403 Cl\n0.026931 0.295861 0.250793 Cl\n0.526931 0.704139 0.749207 Cl\n0.526931 0.204139 0.250793 Cl\n0.026931 0.795861 0.749207 Cl\n0.248417 0.458222 0.510244 Cl\n0.748417 0.541778 0.489756 Cl\n0.748417 0.041778 0.510244 Cl\n0.248417 0.958222 0.489756 Cl\n0.896507 0.147361 0.017323 O\n0.396507 0.852639 0.982677 O\n0.396507 0.352639 0.017323 O\n0.896507 0.647361 0.982677 O\n0.731523 0.005988 0.924058 O\n0.231523 0.994012 0.075942 O\n0.231523 0.494012 0.924058 O\n0.731523 0.505988 0.075942 O\n0.624092 0.120134 0.044397 O\n0.124092 0.879866 0.955603 O\n0.124092 0.379866 0.044397 O\n0.624092 0.620134 0.955603 O\n0.793733 0.918178 0.059599 O\n0.293733 0.081822 0.940401 O\n0.293733 0.581822 0.059599 O\n0.793733 0.418178 0.940401 O\n0.692086 0.614305 0.260341 O\n0.192086 0.385695 0.739659 O\n0.192086 0.885695 0.260341 O\n0.692086 0.114305 0.739659 O\n0.530294 0.755454 0.164141 O\n0.030294 0.244546 0.835859 O\n0.030294 0.744546 0.164141 O\n0.530294 0.255454 0.835859 O\n0.574067 0.835559 0.303163 O\n0.074067 0.164441 0.696837 O\n0.074067 0.664441 0.303163 O\n0.574067 0.335559 0.696837 O\n0.416069 0.627603 0.277868 O\n0.916069 0.372397 0.722132 O\n0.916069 0.872397 0.277868 O\n0.416069 0.127603 0.722132 O\n0.190558 0.382478 0.242949 O\n0.690558 0.617522 0.757051 O\n0.690558 0.117522 0.242949 O\n0.190558 0.882478 0.757051 O\n0.060088 0.164282 0.206666 O\n0.560088 0.835718 0.793334 O\n0.560088 0.335718 0.206666 O\n0.060088 0.664282 0.793334 O\n0.999834 0.275734 0.337224 O\n0.499834 0.724266 0.662776 O\n0.499834 0.224266 0.337224 O\n0.999834 0.775734 0.662776 O\n0.918028 0.386223 0.210349 O\n0.418028 0.613777 0.789651 O\n0.418028 0.113777 0.210349 O\n0.918028 0.886223 0.789651 O\n0.092613 0.362110 0.526095 O\n0.592613 0.637890 0.473905 O\n0.592613 0.137890 0.526095 O\n0.092613 0.862110 0.473905 O\n0.264978 0.472423 0.422760 O\n0.764978 0.527577 0.577240 O\n0.764978 0.027577 0.422760 O\n0.264978 0.972423 0.577240 O\n0.368335 0.380022 0.549437 O\n0.868335 0.619978 0.450563 O\n0.868335 0.119978 0.549437 O\n0.368335 0.880022 0.450563 O\n0.208966 0.591351 0.551806 O\n0.708966 0.408649 0.448194 O\n0.708966 0.908649 0.551806 O\n0.208966 0.091351 0.448194 O\n",
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"density": 2.032142893655758,
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"formula_full": "H16 Cl16 O64",
"formula_reduced": "HClO4",
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"updated_at": "2021-11-28T01:39:22.246000Z",
"spacegroup": 29
},
{
"id": "mp-1521109",
"created_at": "2022-09-04T14:48:30.667675Z",
"structure_string": "Sr2 Ca2 Y2 Bi2 O12\n1.0\n5.863999 0.000071 0.007336\n0.004247 6.038070 -0.000213\n0.017488 0.005139 8.417659\nSr Ca Y Bi O\n2 2 2 2 12\ndirect\n0.510734 0.549825 0.250066 Sr\n0.489266 0.450175 0.749934 Sr\n0.985932 0.048773 0.248528 Ca\n0.014068 0.951227 0.751472 Ca\n0.500000 0.000000 -0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.000000 0.500000 -0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.186128 0.203854 0.937333 O\n0.309713 0.707608 0.553954 O\n0.813872 0.796146 0.062667 O\n0.690287 0.292392 0.446046 O\n0.294212 0.695988 0.949787 O\n0.204580 0.191637 0.563501 O\n0.705788 0.304012 0.050213 O\n0.795420 0.808363 0.436499 O\n0.380685 0.966291 0.258182 O\n0.098191 0.441564 0.242326 O\n0.619315 0.033709 0.741818 O\n0.901809 0.558436 0.757674 O\n",
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"density_atomic": 0.06710389959271713,
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"volume_molar": 8.974352901323174,
"formula_full": "Sr2 Ca2 Y2 Bi2 O12",
"formula_reduced": "SrCaYBiO6",
"formula_anonymous": "ABCDE6",
"energy": -144.32415553,
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"updated_at": "2021-11-28T01:39:51.381000Z",
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{
"id": "mp-1221953",
"created_at": "2022-09-04T14:48:25.078214Z",
"structure_string": "Mg2 Ni2 O4\n1.0\n-2.123625 -2.123625 0.000000\n-2.123625 0.000000 -2.123625\n4.185530 -6.309154 -6.309154\nMg Ni O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n0.625360 0.625360 0.123921 O\n0.125360 0.125360 0.623921 O\n0.874640 0.874640 0.376079 O\n0.374640 0.374640 0.876079 O\n",
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"density": 5.039671333903162,
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"volume": 75.78166531019372,
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"formula_full": "Mg2 Ni2 O4",
"formula_reduced": "MgNiO2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:39:40Z",
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},
{
"id": "mp-754958",
"created_at": "2022-09-04T14:48:28.061339Z",
"structure_string": "Rb2 Fe2 O4\n1.0\n4.296503 0.000003 4.296504\n4.296502 4.296502 0.000004\n0.000003 4.296504 4.296504\nRb Fe O\n2 2 4\ndirect\n0.500000 0.500000 0.500000 Rb\n0.750000 0.750000 0.750000 Rb\n0.250000 0.249999 0.250000 Fe\n0.000000 0.999999 0.000000 Fe\n0.124999 0.125000 0.124999 O\n0.124999 0.125000 0.625002 O\n0.124999 0.625002 0.124999 O\n0.625002 0.125000 0.124999 O\n",
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"volume": 158.62619210343448,
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"formula_full": "Rb2 Fe2 O4",
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{
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"created_at": "2022-09-04T14:48:30.621238Z",
"structure_string": "Li6 Mg2 P2 C2 O14\n1.0\n6.424889 0.000000 0.000000\n0.000000 5.067500 0.000000\n0.000000 0.312810 8.309200\nLi Mg P C O\n6 2 2 2 14\ndirect\n0.497869 0.017436 0.000389 Li\n0.183165 0.456231 0.172141 Li\n0.443083 0.446821 0.497916 Li\n0.943083 0.553179 0.502084 Li\n0.683165 0.543769 0.827859 Li\n0.997869 0.982564 0.999611 Li\n0.748696 0.023307 0.280509 Mg\n0.248696 0.976693 0.719491 Mg\n0.247267 0.963508 0.332834 P\n0.747267 0.036492 0.667166 P\n0.740424 0.502835 0.139480 C\n0.240424 0.497165 0.860520 C\n0.730456 0.324470 0.031026 O\n0.769198 0.748756 0.094826 O\n0.062171 0.089485 0.234169 O\n0.443495 0.009566 0.229680 O\n0.726622 0.434660 0.291531 O\n0.207607 0.663734 0.367226 O\n0.274548 0.109148 0.492829 O\n0.774548 0.890852 0.507171 O\n0.707607 0.336266 0.632774 O\n0.226622 0.565340 0.708469 O\n0.943495 0.990434 0.770320 O\n0.562171 0.910515 0.765831 O\n0.269198 0.251244 0.905174 O\n0.230456 0.675530 0.968974 O\n",
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"formula_full": "Li6 Mg2 P2 C2 O14",
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{
"id": "mp-1042781",
"created_at": "2022-09-04T14:48:25.420369Z",
"structure_string": "Ca3 Fe4 Sb6 O24\n1.0\n6.925325 0.000000 0.000000\n-3.274839 8.095111 0.000000\n-0.981231 -3.692862 9.471137\nCa Fe Sb O\n3 4 6 24\ndirect\n0.500000 0.000000 0.500000 Ca\n0.438940 0.465225 0.812216 Ca\n0.561060 0.534775 0.187784 Ca\n0.230220 0.637728 0.597854 Fe\n0.769780 0.362272 0.402146 Fe\n0.962400 0.813866 0.007185 Fe\n0.037600 0.186134 0.992815 Fe\n0.886705 0.389121 0.758289 Sb\n0.113295 0.610879 0.241711 Sb\n0.798708 0.777071 0.660224 Sb\n0.447228 0.077933 0.885498 Sb\n0.201292 0.222929 0.339776 Sb\n0.552772 0.922067 0.114502 Sb\n0.773848 0.927327 0.569406 O\n0.226152 0.072673 0.430594 O\n0.597575 0.246239 0.794048 O\n0.402425 0.753761 0.205952 O\n0.729287 0.287313 0.565881 O\n0.270713 0.712687 0.434119 O\n0.917742 0.621648 0.561148 O\n0.082258 0.378352 0.438852 O\n0.358971 0.255996 0.985039 O\n0.641029 0.744004 0.014961 O\n0.831024 0.467909 0.259011 O\n0.168976 0.532091 0.740989 O\n0.512579 0.625218 0.658112 O\n0.039360 0.070065 0.143078 O\n0.960640 0.929935 0.856922 O\n0.674040 0.102556 0.296686 O\n0.325960 0.897444 0.703314 O\n0.967255 0.710889 0.147374 O\n0.032745 0.289111 0.852626 O\n0.825260 0.590303 0.843470 O\n0.174740 0.409697 0.156530 O\n0.699901 0.088296 0.001833 O\n0.300099 0.911704 0.998167 O\n0.487421 0.374782 0.341888 O\n",
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"formula_full": "Ca3 Fe4 Sb6 O24",
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{
"id": "mp-998421",
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"structure_string": "K2 Ca2 Cl6\n1.0\n7.239066 -3.652303 0.000000\n7.239066 3.652303 0.000000\n5.396381 0.000000 6.051650\nK Ca Cl\n2 2 6\ndirect\n0.142026 0.142026 0.142026 K\n0.857974 0.857974 0.857974 K\n0.341147 0.341147 0.341147 Ca\n0.658853 0.658853 0.658853 Ca\n0.297616 0.536524 0.940149 Cl\n0.536524 0.940149 0.297616 Cl\n0.940149 0.297616 0.536524 Cl\n0.702384 0.463476 0.059851 Cl\n0.059851 0.702384 0.463476 Cl\n0.463476 0.059851 0.702384 Cl\n",
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"formula_full": "K2 Ca2 Cl6",
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"spacegroup": 148
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{
"id": "mp-5012",
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"structure_string": "Li4 Si2 O6\n1.0\n2.720000 -4.733696 0.000000\n2.720000 4.733696 0.000000\n0.000000 0.000000 4.719622\nLi Si O\n4 2 6\ndirect\n0.482001 0.829535 0.994299 Li\n0.517999 0.170465 0.494299 Li\n0.170465 0.517999 0.494299 Li\n0.829534 0.482001 0.994299 Li\n0.828277 0.828277 0.499537 Si\n0.171723 0.171723 0.999537 Si\n0.885214 0.885214 0.145415 O\n0.835779 0.545426 0.580826 O\n0.545426 0.835779 0.580826 O\n0.114786 0.114786 0.645415 O\n0.454574 0.164221 0.080826 O\n0.164221 0.454574 0.080826 O\n",
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{
"id": "mp-1520388",
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"structure_string": "Ba1 Ca1 Y1 Sb1 O6\n1.0\n-0.000000 -4.214495 -4.214495\n4.214495 -0.000000 -4.214495\n4.214495 -4.214495 -0.000000\nBa Ca Y Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Y\n-0.000000 0.000000 -0.000000 Sb\n0.763030 0.236970 0.236970 O\n0.236970 0.763030 0.763030 O\n0.763030 0.236970 0.763030 O\n0.236970 0.763030 0.236970 O\n0.763030 0.763030 0.236970 O\n0.236970 0.236970 0.763030 O\n",
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"formula_full": "Ba1 Ca1 Y1 Sb1 O6",
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}
]
}