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{
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"results": [
{
"id": "mp-1197501",
"created_at": "2022-09-04T14:39:23.786408Z",
"structure_string": "Bi12 Se6 Br4 O28\n1.0\n7.238381 0.000000 0.000000\n2.346337 11.023620 0.000000\n1.754718 4.583894 11.349176\nBi Se Br O\n12 6 4 28\ndirect\n0.539643 0.635820 0.362213 Bi\n0.460357 0.364180 0.637787 Bi\n0.066154 0.812175 0.327104 Bi\n0.933846 0.187825 0.672896 Bi\n0.136879 0.459936 0.379655 Bi\n0.863121 0.540064 0.620345 Bi\n0.804381 0.920869 0.006594 Bi\n0.195619 0.079131 0.993406 Bi\n0.288563 0.706975 0.068151 Bi\n0.711437 0.293025 0.931849 Bi\n0.316800 0.753548 0.612843 Bi\n0.683200 0.246452 0.387157 Bi\n0.532573 0.013529 0.205231 Se\n0.467427 0.986471 0.794769 Se\n0.239982 0.108519 0.431701 Se\n0.760018 0.891481 0.568299 Se\n0.815396 0.552322 0.134841 Se\n0.184604 0.447678 0.865159 Se\n0.595861 0.610624 0.841712 Br\n0.404139 0.389376 0.158288 Br\n0.056847 0.810278 0.834739 Br\n0.943153 0.189722 0.165261 Br\n0.791050 0.463626 0.287699 O\n0.208950 0.536374 0.712301 O\n0.266390 0.669021 0.260717 O\n0.733610 0.330979 0.739283 O\n0.911705 0.111762 0.920160 O\n0.088295 0.888238 0.079840 O\n0.959207 0.625412 0.425742 O\n0.040793 0.374588 0.574258 O\n0.587214 0.545297 0.559816 O\n0.412786 0.454703 0.440184 O\n0.574883 0.094305 0.051425 O\n0.425117 0.905695 0.948575 O\n0.309884 0.751654 0.438363 O\n0.690116 0.248346 0.561637 O\n0.982387 0.642231 0.135497 O\n0.017613 0.357769 0.864503 O\n0.619197 0.673598 0.117580 O\n0.380803 0.326402 0.882420 O\n0.717161 0.883856 0.220077 O\n0.282839 0.116144 0.779923 O\n0.340193 0.950163 0.198117 O\n0.659807 0.049837 0.801883 O\n0.982687 0.807191 0.545795 O\n0.017313 0.192809 0.454205 O\n0.258411 0.977698 0.565013 O\n0.741589 0.022302 0.434987 O\n0.631955 0.790469 0.544329 O\n0.368045 0.209531 0.455671 O\n",
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],
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"volume": 905.5866341320221,
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"formula_full": "Bi12 Se6 Br4 O28",
"formula_reduced": "Bi6Se3(BrO7)2",
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"updated_at": "2021-11-28T01:34:27.712000Z",
"spacegroup": 2
},
{
"id": "mp-1215619",
"created_at": "2022-09-04T14:39:23.796765Z",
"structure_string": "Zn1 Cr4 Cu1 Se8\n1.0\n0.000000 5.255186 5.255186\n5.255186 0.000000 5.255186\n5.255186 5.255186 0.000000\nZn Cr Cu Se\n1 4 1 8\ndirect\n0.500000 0.500000 0.500000 Zn\n0.630423 0.123192 0.123192 Cr\n0.123192 0.630423 0.123192 Cr\n0.123192 0.123192 0.630423 Cr\n0.123192 0.123192 0.123192 Cr\n0.750000 0.750000 0.750000 Cu\n0.350511 0.883163 0.883163 Se\n0.883163 0.350511 0.883163 Se\n0.883163 0.883163 0.350511 Se\n0.883163 0.883163 0.883163 Se\n0.905758 0.364747 0.364747 Se\n0.364747 0.905758 0.364747 Se\n0.364747 0.364747 0.905758 Se\n0.364747 0.364747 0.364747 Se\n",
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"elements": [
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"Cu",
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],
"chemical_system": "Cr-Cu-Se-Zn",
"density": 5.541253124785601,
"density_atomic": 0.048231832691037445,
"volume": 290.26473220872475,
"volume_molar": 12.485821964461758,
"formula_full": "Zn1 Cr4 Cu1 Se8",
"formula_reduced": "ZnCr4CuSe8",
"formula_anonymous": "ABC4D8",
"energy": -83.19473615,
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"spacegroup": 216
},
{
"id": "mp-1099290",
"created_at": "2022-09-04T14:39:23.801877Z",
"structure_string": "Li1 Mg6 Ni1\n1.0\n3.091575 -5.197546 0.000000\n3.091575 5.197546 0.000000\n0.000000 0.000000 4.956418\nLi Mg Ni\n1 6 1\ndirect\n0.169946 0.830054 0.000000 Li\n0.844245 0.666621 0.500000 Mg\n0.333379 0.155755 0.500000 Mg\n0.835599 0.164401 0.500000 Mg\n0.642955 0.828114 0.000000 Mg\n0.171886 0.357045 0.000000 Mg\n0.663828 0.336172 0.000000 Mg\n0.338162 0.661838 0.500000 Ni\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Li-Mg-Ni",
"density": 2.204501061833186,
"density_atomic": 0.05022430519564239,
"volume": 159.28542901364227,
"volume_molar": 11.990490931714271,
"formula_full": "Li1 Mg6 Ni1",
"formula_reduced": "LiMg6Ni",
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"updated_at": "2021-11-28T01:34:29.332000Z",
"spacegroup": 38
},
{
"id": "mp-567474",
"created_at": "2022-09-04T14:39:23.804352Z",
"structure_string": "Li2 Cr1 Cl4\n1.0\n5.077206 3.743567 0.000000\n-5.077206 3.743567 0.000000\n0.000000 0.362339 3.780443\nLi Cr Cl\n2 1 4\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Cr\n0.241772 0.241772 0.535737 Cl\n0.763231 0.236769 0.000000 Cl\n0.758228 0.758228 0.464263 Cl\n0.236769 0.763231 0.000000 Cl\n",
"nsites": 7,
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"elements": [
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"Cl"
],
"chemical_system": "Cl-Cr-Li",
"density": 2.39983734902604,
"density_atomic": 0.048709643961624034,
"volume": 143.7087079822419,
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"formula_full": "Li2 Cr1 Cl4",
"formula_reduced": "Li2CrCl4",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:34:37.010000Z",
"spacegroup": 12
},
{
"id": "mp-1210193",
"created_at": "2022-09-04T14:39:23.816300Z",
"structure_string": "Sc4 Ru4 N24 F24\n1.0\n8.920989 0.000000 0.000000\n0.000000 8.920989 0.000000\n0.000000 0.000000 8.920989\nSc Ru N F\n4 4 24 24\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.500000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.223685 0.484938 0.480203 N\n0.776315 0.515062 0.519797 N\n0.276315 0.515062 0.980203 N\n0.776315 0.984938 0.019797 N\n0.480203 0.223685 0.484938 N\n0.723685 0.484938 0.019797 N\n0.223685 0.015062 0.980203 N\n0.519797 0.776315 0.515062 N\n0.723685 0.015062 0.519797 N\n0.980203 0.276315 0.515062 N\n0.276315 0.984938 0.480203 N\n0.019797 0.723685 0.484938 N\n0.019797 0.776315 0.984938 N\n0.980203 0.223685 0.015062 N\n0.519797 0.723685 0.015062 N\n0.480203 0.276315 0.984938 N\n0.484938 0.480203 0.223685 N\n0.515062 0.519797 0.776315 N\n0.984938 0.019797 0.776315 N\n0.015062 0.980203 0.223685 N\n0.015062 0.519797 0.723685 N\n0.984938 0.480203 0.276315 N\n0.515062 0.980203 0.276315 N\n0.484938 0.019797 0.723685 N\n0.125365 0.287932 0.060151 F\n0.874635 0.712068 0.939849 F\n0.374635 0.712068 0.560151 F\n0.874635 0.787932 0.439849 F\n0.060151 0.125365 0.287932 F\n0.625365 0.287932 0.439849 F\n0.125365 0.212068 0.560151 F\n0.939849 0.874635 0.712068 F\n0.625365 0.212068 0.939849 F\n0.560151 0.374635 0.712068 F\n0.374635 0.787932 0.060151 F\n0.439849 0.625365 0.287932 F\n0.439849 0.874635 0.787932 F\n0.560151 0.125365 0.212068 F\n0.939849 0.625365 0.212068 F\n0.060151 0.374635 0.787932 F\n0.287932 0.060151 0.125365 F\n0.712068 0.939849 0.874635 F\n0.787932 0.439849 0.874635 F\n0.212068 0.560151 0.125365 F\n0.212068 0.939849 0.625365 F\n0.787932 0.060151 0.374635 F\n0.712068 0.560151 0.374635 F\n0.287932 0.439849 0.625365 F\n",
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"F"
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"volume": 709.9683876842854,
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"formula_full": "Sc4 Ru4 N24 F24",
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"formula_anonymous": "ABC6D6",
"energy": -315.85618649,
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"spacegroup": 205
},
{
"id": "mp-1102182",
"created_at": "2022-09-04T14:39:23.818312Z",
"structure_string": "Lu4 Mn8\n1.0\n-2.497336 -4.315249 0.000000\n-2.497336 4.315249 0.000000\n0.000000 0.000000 -8.441600\nLu Mn\n4 8\ndirect\n0.666627 0.333373 0.064094 Lu\n0.333373 0.666627 0.935906 Lu\n0.333373 0.666627 0.564094 Lu\n0.666627 0.333373 0.435906 Lu\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.169196 0.342030 0.250000 Mn\n0.170710 0.829290 0.250000 Mn\n0.657970 0.830804 0.250000 Mn\n0.830804 0.657970 0.750000 Mn\n0.829290 0.170710 0.750000 Mn\n0.342030 0.169196 0.750000 Mn\n",
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"volume": 181.94394350745358,
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"formula_full": "Lu4 Mn8",
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"spacegroup": 194
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{
"id": "mp-849583",
"created_at": "2022-09-04T14:39:23.822207Z",
"structure_string": "Y4 Nb8 N4 O20\n1.0\n5.292244 0.000000 0.000000\n0.080519 5.849505 0.000000\n0.004388 0.018257 15.038328\nY Nb N O\n4 8 4 20\ndirect\n0.264392 0.286501 0.995950 Y\n0.737532 0.719490 0.000664 Y\n0.740144 0.216433 0.501633 Y\n0.264145 0.778933 0.502673 Y\n0.728372 0.192717 0.825431 Nb\n0.207704 0.817037 0.832258 Nb\n0.206794 0.316441 0.665525 Nb\n0.727946 0.692701 0.673353 Nb\n0.282228 0.310747 0.330624 Nb\n0.792899 0.681242 0.335436 Nb\n0.768653 0.179077 0.159878 Nb\n0.296532 0.807363 0.162316 Nb\n0.896003 0.887026 0.754860 N\n0.892492 0.385487 0.740580 N\n0.482766 0.069146 0.098245 N\n0.405422 0.591405 0.084078 N\n0.090037 0.606052 0.914805 O\n0.598841 0.400939 0.913034 O\n0.011619 0.081019 0.904157 O\n0.502161 0.928844 0.901829 O\n0.395942 0.139735 0.754204 O\n0.394711 0.638340 0.742585 O\n0.496074 0.431775 0.593092 O\n0.011259 0.582297 0.593822 O\n0.093812 0.103857 0.581791 O\n0.597538 0.899397 0.582835 O\n0.404148 0.100526 0.417184 O\n0.907286 0.892953 0.418940 O\n0.992895 0.417213 0.407463 O\n0.498008 0.571006 0.405691 O\n0.606710 0.363395 0.259703 O\n0.112317 0.622904 0.264221 O\n0.097125 0.133671 0.250351 O\n0.613263 0.858392 0.248543 O\n0.974879 0.908792 0.102880 O\n0.907351 0.387141 0.079362 O\n",
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"formula_full": "Y4 Nb8 N4 O20",
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{
"id": "mp-764661",
"created_at": "2022-09-04T14:39:23.821781Z",
"structure_string": "Li6 Co2 Ni6 O16\n1.0\n2.866126 -4.943417 0.017535\n-5.697130 0.020368 -0.006899\n0.007047 -0.003745 -9.270061\nLi Co Ni O\n6 2 6 16\ndirect\n0.162098 0.828849 0.051928 Li\n0.668849 0.838556 0.051511 Li\n0.172007 0.333587 0.052019 Li\n0.838629 0.663714 0.551830 Li\n0.336103 0.174435 0.551564 Li\n0.825498 0.161198 0.551222 Li\n0.332440 0.666665 0.513554 Co\n0.666792 0.334008 0.013023 Co\n0.163639 0.825039 0.786070 Ni\n0.660569 0.837473 0.785286 Ni\n0.172982 0.337076 0.786369 Ni\n0.835078 0.660391 0.286525 Ni\n0.339964 0.174481 0.286447 Ni\n0.824992 0.165026 0.286318 Ni\n0.152246 0.822340 0.412098 O\n0.462045 0.963323 0.649165 O\n0.666566 0.846888 0.412528 O\n0.330802 0.663506 0.891315 O\n0.038451 0.499274 0.647618 O\n0.502060 0.541581 0.649936 O\n0.845803 0.665564 0.911742 O\n0.178512 0.334580 0.412059 O\n0.538180 0.500370 0.149041 O\n0.666723 0.335462 0.395580 O\n0.999602 0.998151 0.187420 O\n0.962942 0.463598 0.148614 O\n0.000948 0.000790 0.686435 O\n0.330090 0.177482 0.913978 O\n0.503709 0.038717 0.147383 O\n0.821857 0.147872 0.911538 O\n",
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"formula_full": "Li6 Co2 Ni6 O16",
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"spacegroup": 159
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{
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