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{
"id": "mp-1073587",
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"structure_string": "Mg4 Si8\n1.0\n1.794625 9.833142 0.000000\n-1.794625 9.833142 0.000000\n0.000000 0.121226 5.859688\nMg Si\n4 8\ndirect\n0.924543 0.924543 0.607134 Mg\n0.319460 0.319460 0.367027 Mg\n0.681841 0.681841 0.378537 Mg\n0.510196 0.510196 0.893946 Mg\n0.224741 0.224741 0.021009 Si\n0.355817 0.355817 0.901834 Si\n0.085790 0.085790 0.164827 Si\n0.078765 0.078765 0.591166 Si\n0.915814 0.915814 0.129683 Si\n0.779605 0.779605 0.723855 Si\n0.655657 0.655657 0.853747 Si\n0.511877 0.511877 0.367655 Si\n",
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{
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"structure_string": "Tl8 S4 O12\n1.0\n7.730415 0.000000 0.000000\n0.000000 6.976917 0.000000\n0.000000 4.098938 10.494543\nTl S O\n8 4 12\ndirect\n0.838677 0.293492 0.455147 Tl\n0.395887 0.122428 0.699924 Tl\n0.338677 0.706508 0.044853 Tl\n0.895887 0.877572 0.800076 Tl\n0.104113 0.122428 0.199924 Tl\n0.661323 0.293492 0.955147 Tl\n0.604113 0.877572 0.300076 Tl\n0.161323 0.706508 0.544853 Tl\n0.662694 0.599948 0.621254 S\n0.162694 0.400052 0.878746 S\n0.337306 0.400052 0.378746 S\n0.837306 0.599948 0.121254 S\n0.255355 0.403788 0.754886 O\n0.154149 0.630926 0.862144 O\n0.204250 0.304949 0.487998 O\n0.654149 0.369074 0.637856 O\n0.704250 0.695051 0.012002 O\n0.755355 0.596212 0.745114 O\n0.244645 0.403788 0.254886 O\n0.795750 0.695051 0.512002 O\n0.845851 0.369074 0.137856 O\n0.295750 0.304949 0.987998 O\n0.345851 0.630926 0.362144 O\n0.744645 0.596212 0.245114 O\n",
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"spacegroup": 14
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{
"id": "mp-565354",
"created_at": "2022-09-04T14:42:48.874704Z",
"structure_string": "La2 P10 Cl36 O34\n1.0\n18.006344 0.000000 0.000000\n0.000000 10.419957 0.000000\n0.000000 0.014465 10.607721\nLa P Cl O\n2 10 36 34\ndirect\n0.248219 0.219366 0.289721 La\n0.748219 0.780634 0.710279 La\n0.201603 0.884006 0.455891 P\n0.903023 0.604992 0.909573 P\n0.229125 0.999117 0.983317 P\n0.403023 0.395008 0.090427 P\n0.521436 0.830123 0.730779 P\n0.729125 0.000883 0.016683 P\n0.640519 0.629308 0.408529 P\n0.021436 0.169877 0.269221 P\n0.701603 0.115994 0.544109 P\n0.140519 0.370692 0.591471 P\n0.989231 0.163719 0.090101 Cl\n0.570646 0.756742 0.333284 Cl\n0.285023 0.096500 0.852640 Cl\n0.966181 0.318833 0.341766 Cl\n0.114447 0.875402 0.570813 Cl\n0.070646 0.243258 0.666716 Cl\n0.614447 0.124598 0.429187 Cl\n0.172317 0.447955 0.117902 Cl\n0.466181 0.681167 0.658234 Cl\n0.406765 0.409344 0.903319 Cl\n0.198882 0.438460 0.736177 Cl\n0.502247 0.327633 0.141242 Cl\n0.266986 0.819807 0.975296 Cl\n0.576891 0.482380 0.462269 Cl\n0.400135 0.574427 0.154846 Cl\n0.906765 0.590656 0.096681 Cl\n0.910968 0.012637 0.769783 Cl\n0.698882 0.561540 0.263823 Cl\n0.076891 0.517620 0.537731 Cl\n0.766986 0.180193 0.024704 Cl\n0.475774 0.984784 0.651355 Cl\n0.410968 0.987363 0.230217 Cl\n0.900135 0.425573 0.845154 Cl\n0.678838 0.235905 0.684503 Cl\n0.625903 0.013329 0.084739 Cl\n0.785023 0.903500 0.147360 Cl\n0.377468 0.312606 0.528739 Cl\n0.672317 0.552045 0.882098 Cl\n0.877468 0.687394 0.471261 Cl\n0.784523 0.198714 0.449474 Cl\n0.489231 0.836281 0.909899 Cl\n0.178838 0.764095 0.315497 Cl\n0.284523 0.801286 0.550526 Cl\n0.125903 0.986671 0.915261 Cl\n0.002247 0.672367 0.858758 Cl\n0.975774 0.015216 0.348645 Cl\n0.340322 0.314290 0.133650 O\n0.718002 0.983412 0.585782 O\n0.214927 0.529606 0.034929 O\n0.385680 0.858568 0.260163 O\n0.369704 0.421216 0.613197 O\n0.840322 0.685710 0.866350 O\n0.602788 0.823376 0.712494 O\n0.102788 0.176624 0.287506 O\n0.846603 0.648853 0.597815 O\n0.703763 0.546393 0.751486 O\n0.685912 0.684543 0.511205 O\n0.218002 0.016588 0.414218 O\n0.595225 0.515151 0.879844 O\n0.346603 0.351147 0.402185 O\n0.869704 0.578784 0.386803 O\n0.954923 0.721452 0.486659 O\n0.714927 0.470394 0.965071 O\n0.906665 0.988132 0.904442 O\n0.834274 0.797141 0.427344 O\n0.885680 0.141432 0.739837 O\n0.203763 0.453607 0.248514 O\n0.334274 0.202859 0.572656 O\n0.680273 0.688659 0.919546 O\n0.454923 0.278548 0.513341 O\n0.862009 0.919140 0.702742 O\n0.231851 0.054649 0.111722 O\n0.095225 0.484849 0.120156 O\n0.406665 0.011868 0.095558 O\n0.362009 0.080860 0.297258 O\n0.180273 0.311341 0.080454 O\n0.731851 0.945351 0.888278 O\n0.986431 0.993151 0.724848 O\n0.486431 0.006849 0.275152 O\n0.185912 0.315457 0.488795 O\n",
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"elements": [
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"density": 2.008919209499217,
"density_atomic": 0.04120029201898637,
"volume": 1990.2771553709345,
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"formula_full": "La2 P10 Cl36 O34",
"formula_reduced": "LaP5Cl18O17",
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"spacegroup": 4
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{
"id": "mp-568971",
"created_at": "2022-09-04T14:42:48.745235Z",
"structure_string": "Ag8 Se4\n1.0\n4.970403 0.000000 0.000000\n0.000000 7.146829 0.000000\n0.000000 0.000000 7.774308\nAg Se\n8 4\ndirect\n0.250000 0.257949 0.973786 Ag\n0.750000 0.742051 0.026214 Ag\n0.250000 0.613848 0.210906 Ag\n0.750000 0.757949 0.526214 Ag\n0.750000 0.113848 0.289094 Ag\n0.750000 0.386152 0.789094 Ag\n0.250000 0.886152 0.710906 Ag\n0.250000 0.242051 0.473787 Ag\n0.750000 0.515138 0.283504 Se\n0.750000 0.984862 0.783504 Se\n0.250000 0.015138 0.216496 Se\n0.250000 0.484862 0.716496 Se\n",
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"formula_full": "Ag8 Se4",
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{
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"structure_string": "K2 Pt1 Cl6\n1.0\n0.000000 4.995622 4.995622\n4.995622 0.000000 4.995622\n4.995622 4.995622 0.000000\nK Pt Cl\n2 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Pt\n0.764921 0.764921 0.235079 Cl\n0.764921 0.235079 0.764921 Cl\n0.235079 0.764921 0.235079 Cl\n0.235079 0.235079 0.764921 Cl\n0.235079 0.764921 0.764921 Cl\n0.764921 0.235079 0.235079 Cl\n",
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{
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"structure_string": "K2 Rb1 Lu1 V2 O8\n1.0\n2.981782 -5.164598 0.000000\n2.981782 5.164598 0.000000\n0.000000 0.000000 7.768941\nK Rb Lu V O\n2 1 1 2 8\ndirect\n0.333333 0.666667 0.701478 K\n0.666667 0.333333 0.298522 K\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Lu\n0.333333 0.666667 0.254372 V\n0.666667 0.333333 0.745628 V\n0.333333 0.666667 0.037633 O\n0.666667 0.333333 0.962367 O\n0.172324 0.827676 0.331615 O\n0.827676 0.172324 0.668385 O\n0.172324 0.344647 0.331615 O\n0.827676 0.655353 0.668385 O\n0.655353 0.827676 0.331615 O\n0.344647 0.172324 0.668385 O\n",
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{
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"updated_at": "2021-11-28T01:35:49.578000Z",
"spacegroup": 166
},
{
"id": "mp-1184023",
"created_at": "2022-09-04T14:42:48.916147Z",
"structure_string": "Ga1 B1 O3\n1.0\n3.364261 0.000000 0.000000\n0.000000 3.364261 0.000000\n0.000000 0.000000 3.364261\nGa B O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 B\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"B",
"O"
],
"chemical_system": "B-Ga-O",
"density": 5.605211383792214,
"density_atomic": 0.1313109553653335,
"volume": 38.07755404786291,
"volume_molar": 4.586167805454764,
"formula_full": "Ga1 B1 O3",
"formula_reduced": "GaBO3",
"formula_anonymous": "ABC3",
"energy": -30.18611407,
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"updated_at": "2021-11-28T01:35:51.869000Z",
"spacegroup": 221
},
{
"id": "mp-1201479",
"created_at": "2022-09-04T14:42:49.042939Z",
"structure_string": "Sn8 H52 Br24 O30\n1.0\n10.261951 0.000000 0.000000\n-3.869568 13.927212 0.000000\n-5.038040 -4.984309 13.048936\nSn H Br O\n8 52 24 30\ndirect\n0.682106 0.816831 0.422176 Sn\n0.317894 0.183169 0.577824 Sn\n0.812162 0.680955 0.568123 Sn\n0.187838 0.319045 0.431877 Sn\n0.426167 0.060507 0.071983 Sn\n0.573833 0.939493 0.928017 Sn\n0.917328 0.559134 0.065819 Sn\n0.082672 0.440866 0.934181 Sn\n0.622067 0.689286 0.221879 H\n0.377933 0.310714 0.778121 H\n0.675978 0.631911 0.305795 H\n0.324022 0.368089 0.694205 H\n0.963328 0.800570 0.486958 H\n0.036672 0.199430 0.513042 H\n0.532444 0.696774 0.504808 H\n0.467556 0.303226 0.495192 H\n0.872912 0.812634 0.767325 H\n0.127088 0.187366 0.232675 H\n0.830887 0.871463 0.685224 H\n0.169113 0.128537 0.314776 H\n0.610725 0.076006 0.272503 H\n0.389275 0.923994 0.727497 H\n0.656425 0.010756 0.189520 H\n0.343575 0.989244 0.810480 H\n0.669018 0.149158 0.028065 H\n0.330982 0.850842 0.971935 H\n0.100001 0.574291 0.268750 H\n0.899999 0.425709 0.731250 H\n0.183176 0.552052 0.193582 H\n0.816824 0.447948 0.806418 H\n0.121088 0.645356 0.993946 H\n0.878912 0.354644 0.006054 H\n0.083581 0.769609 0.921618 H\n0.916419 0.230391 0.078382 H\n0.150373 0.705176 0.864624 H\n0.849627 0.294824 0.135376 H\n0.470456 0.936545 0.610742 H\n0.529544 0.063455 0.389258 H\n0.294870 0.871973 0.558553 H\n0.705130 0.128027 0.441447 H\n0.094808 0.739051 0.415507 H\n0.905192 0.260949 0.584493 H\n0.096866 0.846850 0.406487 H\n0.903134 0.153150 0.593513 H\n0.828200 0.740788 0.879438 H\n0.171800 0.259212 0.120562 H\n0.922423 0.858723 0.937324 H\n0.077577 0.141277 0.062676 H\n0.207412 0.630008 0.438117 H\n0.792588 0.369992 0.561883 H\n0.031453 0.563711 0.389351 H\n0.968547 0.436289 0.610649 H\n0.597304 0.243275 0.419451 H\n0.402696 0.756725 0.580549 H\n0.603553 0.353537 0.415342 H\n0.396447 0.646463 0.584658 H\n0.520989 0.641406 0.052771 H\n0.479011 0.358594 0.947229 H\n0.654279 0.749612 0.104527 H\n0.345721 0.250388 0.895473 H\n0.736073 0.965489 0.589808 Br\n0.263927 0.034511 0.410192 Br\n0.416212 0.805879 0.326898 Br\n0.583788 0.194121 0.673102 Br\n0.824401 0.933936 0.353843 Br\n0.175599 0.066064 0.646157 Br\n0.077195 0.687208 0.662992 Br\n0.922805 0.312792 0.337008 Br\n0.758410 0.530704 0.403210 Br\n0.241590 0.469296 0.596790 Br\n0.675427 0.571227 0.644272 Br\n0.324573 0.428773 0.355728 Br\n0.504487 0.250553 0.175528 Br\n0.495513 0.749447 0.824472 Br\n0.218108 0.062428 0.911426 Br\n0.781892 0.937572 0.088574 Br\n0.239481 0.979753 0.137628 Br\n0.760519 0.020247 0.862372 Br\n0.715248 0.558601 0.901941 Br\n0.284752 0.441399 0.098059 Br\n0.994048 0.748218 0.169143 Br\n0.005952 0.251782 0.830857 Br\n0.727803 0.474921 0.128182 Br\n0.272197 0.525079 0.871818 Br\n0.636128 0.684733 0.292382 O\n0.363872 0.315267 0.707618 O\n0.877226 0.792884 0.506653 O\n0.122774 0.207116 0.493347 O\n0.617865 0.704441 0.484742 O\n0.382135 0.295559 0.515258 O\n0.869328 0.818251 0.700477 O\n0.130672 0.181749 0.299523 O\n0.612523 0.062375 0.202729 O\n0.387477 0.937625 0.797271 O\n0.579497 0.084769 0.005110 O\n0.420503 0.915231 0.994890 O\n0.085833 0.543890 0.195459 O\n0.914167 0.456110 0.804541 O\n0.093531 0.587178 0.017856 O\n0.906469 0.412822 0.982144 O\n0.166861 0.744595 0.933615 O\n0.833139 0.255405 0.066385 O\n0.391491 0.885552 0.616133 O\n0.608509 0.114448 0.383867 O\n0.105753 0.809261 0.453826 O\n0.894247 0.190739 0.546174 O\n0.909745 0.798241 0.883566 O\n0.090255 0.201759 0.116434 O\n0.108103 0.614717 0.381782 O\n0.891897 0.385283 0.618218 O\n0.610236 0.313055 0.460155 O\n0.389764 0.686945 0.539845 O\n0.580841 0.701075 0.116372 O\n0.419159 0.298925 0.883628 O\n",
"nsites": 114,
"nelements": 4,
"elements": [
"Sn",
"H",
"Br",
"O"
],
"chemical_system": "Br-H-O-Sn",
"density": 3.0271192024372953,
"density_atomic": 0.061127358242361304,
"volume": 1864.958723522881,
"volume_molar": 9.851792933898869,
"formula_full": "Sn8 H52 Br24 O30",
"formula_reduced": "Sn4H26(Br4O5)3",
"formula_anonymous": "A4B12C15D26",
"energy": -540.4262680200001,
"energy_per_atom": -4.740581298421053,
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"energy_uncorrected": -507.00026802,
"band_gap": 2.1928,
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"updated_at": "2021-11-28T01:35:49.751000Z",
"spacegroup": 2
}
]
}