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{
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{
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"structure_string": "La2 Mg2 Mn2 S8\n1.0\n6.953742 -0.001306 4.016025\n2.400258 6.254939 3.871291\n0.171162 -0.056205 7.735517\nLa Mg Mn S\n2 2 2 8\ndirect\n0.499849 0.500155 0.499980 La\n0.000045 0.500019 0.499958 La\n0.872525 0.877553 0.877369 Mg\n0.127476 0.122420 0.122607 Mg\n0.499918 0.499821 0.000144 Mn\n0.500316 0.000068 0.499995 Mn\n0.705537 0.763669 0.763585 S\n0.276148 0.218445 0.729212 S\n0.276060 0.729302 0.218522 S\n0.732777 0.236242 0.236515 S\n0.723909 0.270517 0.781502 S\n0.267191 0.763735 0.763482 S\n0.294409 0.236379 0.236416 S\n0.723842 0.781670 0.270714 S\n",
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{
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"created_at": "2022-09-04T14:40:21.696332Z",
"structure_string": "Li8 V4 O8 F4\n1.0\n0.000005 2.079666 2.079746\n-4.268275 2.096240 -2.096150\n-8.513907 -8.361342 8.361814\nLi V O F\n8 4 8 4\ndirect\n0.999984 0.666667 0.166655 Li\n0.499987 0.166673 0.666647 Li\n0.499986 0.166700 0.166656 Li\n0.999989 0.666702 0.666659 Li\n0.500014 0.831024 0.336537 Li\n0.000013 0.331069 0.836509 Li\n0.999993 0.002225 0.496773 Li\n0.499987 0.502244 0.996760 Li\n0.500048 0.847089 0.831963 V\n0.500007 0.486203 0.501380 V\n0.000019 0.347209 0.332051 V\n0.999985 0.986158 0.001316 V\n0.500012 0.179538 0.411956 O\n0.000015 0.679562 0.912017 O\n0.999990 0.653766 0.421326 O\n0.499983 0.153860 0.921379 O\n0.499985 0.845509 0.079662 O\n0.000004 0.345513 0.579662 O\n0.500005 0.487789 0.253650 O\n0.999995 0.987758 0.753697 O\n0.000039 0.008017 0.251748 F\n0.500054 0.508043 0.751773 F\n0.999946 0.325347 0.081612 F\n0.499963 0.825335 0.581612 F\n",
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{
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"created_at": "2022-09-04T14:40:37.926882Z",
"structure_string": "Ce1 Rh3 C1\n1.0\n4.228548 0.000000 0.000000\n0.000000 4.228548 0.000000\n0.000000 0.000000 4.228548\nCe Rh C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.500000 0.500000 0.500000 C\n",
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{
"id": "mp-769349",
"created_at": "2022-09-04T14:40:21.135033Z",
"structure_string": "Ba1 Ta6 O16\n1.0\n5.201546 -7.628262 0.000000\n5.201546 7.628262 0.000000\n0.000000 0.000000 3.918029\nBa Ta O\n1 6 16\ndirect\n0.599781 0.400219 0.500000 Ba\n0.007889 0.992111 0.000000 Ta\n0.369395 0.999237 0.000000 Ta\n0.794740 0.205260 0.000000 Ta\n0.247776 0.380169 0.000000 Ta\n0.000763 0.630605 0.000000 Ta\n0.619831 0.752224 0.000000 Ta\n0.568155 0.175894 0.000000 O\n0.246552 0.148959 0.000000 O\n0.017538 0.227543 0.000000 O\n0.824106 0.431845 0.000000 O\n0.477248 0.522752 0.000000 O\n0.162863 0.538265 0.000000 O\n0.851041 0.753448 0.000000 O\n0.461735 0.837137 0.000000 O\n0.143173 0.856827 0.000000 O\n0.772457 0.982462 0.000000 O\n0.274889 0.369075 0.500000 O\n0.371854 0.002921 0.500000 O\n0.003522 0.996478 0.500000 O\n0.786688 0.213312 0.500000 O\n0.997079 0.628146 0.500000 O\n0.630925 0.725111 0.500000 O\n",
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"elements": [
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{
"id": "mp-1185679",
"created_at": "2022-09-04T14:40:21.136019Z",
"structure_string": "Mg16 Al12 In1\n1.0\n7.465939 5.279228 0.000000\n-7.465939 5.279228 0.000000\n0.000000 5.225411 7.467632\nMg Al In\n16 12 1\ndirect\n0.000103 0.000103 0.345902 Mg\n0.341395 0.341395 0.663541 Mg\n0.313413 0.313413 0.288400 Mg\n0.001119 0.001119 0.000015 Mg\n0.396989 0.680448 0.002273 Mg\n0.286001 0.599626 0.400107 Mg\n0.685891 0.003021 0.600235 Mg\n0.654606 0.003264 0.994494 Mg\n0.318596 0.712252 0.683380 Mg\n0.998104 0.400654 0.317124 Mg\n0.400654 0.998104 0.317124 Mg\n0.712252 0.318596 0.683380 Mg\n0.003264 0.654606 0.994494 Mg\n0.003021 0.685891 0.600235 Mg\n0.599626 0.286001 0.400107 Mg\n0.680448 0.396989 0.002273 Mg\n0.632880 0.632880 0.178982 Al\n0.821582 0.821582 0.817515 Al\n0.178503 0.361252 0.007129 Al\n0.000003 0.186017 0.633201 Al\n0.634900 0.822268 0.358216 Al\n0.812005 0.180519 0.186638 Al\n0.997925 0.367459 0.816656 Al\n0.367459 0.997925 0.816656 Al\n0.180519 0.812005 0.186638 Al\n0.822268 0.634900 0.358216 Al\n0.186017 0.000003 0.633201 Al\n0.361252 0.178503 0.007129 Al\n0.609577 0.609577 0.706778 In\n",
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{
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"structure_string": "Mn4 N4 O16\n1.0\n5.793327 0.000000 0.000000\n0.000000 7.623822 0.000000\n0.000000 0.000000 9.390701\nMn N O\n4 4 16\ndirect\n0.250000 0.304309 0.934809 Mn\n0.250000 0.195691 0.434809 Mn\n0.750000 0.695691 0.065191 Mn\n0.750000 0.804309 0.565191 Mn\n0.250000 0.839421 0.821239 N\n0.250000 0.660579 0.321239 N\n0.750000 0.160579 0.178761 N\n0.750000 0.339421 0.678761 N\n0.250000 0.454737 0.813533 O\n0.250000 0.045263 0.313533 O\n0.750000 0.545263 0.186467 O\n0.750000 0.954737 0.686467 O\n0.250000 0.394000 0.090273 O\n0.250000 0.106000 0.590273 O\n0.750000 0.606000 0.909727 O\n0.750000 0.894000 0.409727 O\n0.021128 0.183770 0.917327 O\n0.478872 0.316230 0.417327 O\n0.521128 0.816230 0.082673 O\n0.978872 0.683770 0.582673 O\n0.978872 0.816230 0.082673 O\n0.521128 0.683770 0.582673 O\n0.478872 0.183770 0.917327 O\n0.021128 0.316230 0.417327 O\n",
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{
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{
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"structure_string": "Li1 Mn6 O5 F7\n1.0\n-4.675827 4.726146 3.074625\n0.142467 4.901394 -3.118035\n-4.938649 -0.186879 -3.188750\nLi Mn O F\n1 6 5 7\ndirect\n0.665500 0.338489 0.822592 Li\n0.846752 0.707168 0.630075 Mn\n0.679167 0.327782 0.326509 Mn\n0.330979 0.686194 0.644982 Mn\n0.161693 0.289655 0.340301 Mn\n0.510338 0.962852 0.053539 Mn\n0.003332 0.990214 0.007501 Mn\n0.627734 0.573233 0.530296 O\n0.967905 0.205615 0.239322 O\n0.714085 0.091020 0.114653 O\n0.045458 0.786265 0.767267 O\n0.325564 0.966333 0.375057 O\n0.656787 0.054738 0.672579 F\n0.363136 0.383356 0.936148 F\n0.297270 0.915977 0.911793 F\n0.371745 0.408755 0.414727 F\n0.665470 0.604816 0.996013 F\n0.978001 0.315837 0.699716 F\n0.029826 0.652117 0.287761 F\n",
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{
"id": "mp-772282",
"created_at": "2022-09-04T14:40:21.221178Z",
"structure_string": "Sb8 I4 O10\n1.0\n5.298476 0.000000 0.000000\n0.000000 7.090313 0.000000\n0.000000 1.407347 13.900129\nSb I O\n8 4 10\ndirect\n0.607720 0.819856 0.295362 Sb\n0.107720 0.180144 0.204638 Sb\n0.392280 0.180144 0.704638 Sb\n0.892280 0.819856 0.795362 Sb\n0.721489 0.164281 0.452475 Sb\n0.221489 0.835719 0.047525 Sb\n0.278511 0.835719 0.547525 Sb\n0.778511 0.164281 0.952475 Sb\n0.703593 0.499827 0.118149 I\n0.203593 0.500173 0.381851 I\n0.296407 0.500173 0.881851 I\n0.796407 0.499827 0.618149 I\n0.504401 0.065542 0.581137 O\n0.004401 0.934458 0.918863 O\n0.495599 0.934458 0.418863 O\n0.995599 0.065542 0.081137 O\n0.826390 0.066866 0.289104 O\n0.326390 0.933134 0.210896 O\n0.173610 0.933134 0.710896 O\n0.673610 0.066866 0.789104 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sb",
"I",
"O"
],
"chemical_system": "I-O-Sb",
"density": 5.220421119116317,
"density_atomic": 0.04212961313827718,
"volume": 522.1980066086041,
"volume_molar": 14.294317729038292,
"formula_full": "Sb8 I4 O10",
"formula_reduced": "Sb4I2O5",
"formula_anonymous": "A2B4C5",
"energy": -121.55735025,
"energy_per_atom": -5.525334102272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.17135025,
"band_gap": 1.9298,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009276,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.536000Z",
"spacegroup": 14
},
{
"id": "mp-1521300",
"created_at": "2022-09-04T14:40:21.223233Z",
"structure_string": "Na1 Pr1 Cr4 O12\n1.0\n5.336434 0.000000 0.000000\n0.000000 5.336434 0.000000\n-0.000000 0.000000 7.571293\nNa Pr Cr O\n1 1 4 12\ndirect\n0.500000 0.500000 0.500000 Na\n-0.000000 0.000000 -0.000000 Pr\n-0.000000 0.500000 0.740979 Cr\n-0.000000 0.500000 0.259021 Cr\n0.500000 0.000000 0.740979 Cr\n0.500000 0.000000 0.259021 Cr\n0.245767 0.245767 0.754666 O\n0.245767 0.245767 0.245334 O\n0.754233 0.754233 0.245334 O\n0.754233 0.754233 0.754666 O\n0.754233 0.245767 0.754666 O\n0.754233 0.245767 0.245334 O\n0.245767 0.754233 0.245334 O\n0.245767 0.754233 0.754666 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 -0.000000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Na",
"Pr",
"Cr",
"O"
],
"chemical_system": "Cr-Na-O-Pr",
"density": 4.342694774284069,
"density_atomic": 0.08348340744897341,
"volume": 215.6117071647073,
"volume_molar": 7.213578055832044,
"formula_full": "Na1 Pr1 Cr4 O12",
"formula_reduced": "NaPrCr4O12",
"formula_anonymous": "ABC4D12",
"energy": -137.82976982,
"energy_per_atom": -7.657209434444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.58976982,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.639000Z",
"spacegroup": 123
}
]
}