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{
"id": "mp-1228355",
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"structure_string": "Ba8 Sn2 Ge4 S16 Br4\n1.0\n9.107169 0.000000 0.000000\n0.000000 9.292780 0.000000\n0.000000 0.000000 12.108653\nBa Sn Ge S Br\n8 2 4 16 4\ndirect\n0.886345 0.741335 0.082040 Ba\n0.602221 0.255450 0.572676 Ba\n0.102221 0.244550 0.427324 Ba\n0.386345 0.758665 0.917960 Ba\n0.102221 0.755450 0.427324 Ba\n0.386345 0.241335 0.917960 Ba\n0.886345 0.258665 0.082040 Ba\n0.602221 0.744550 0.572676 Ba\n0.022795 0.500000 0.732013 Sn\n0.522795 0.000000 0.267987 Sn\n0.693913 0.500000 0.849780 Ge\n0.799028 0.500000 0.339930 Ge\n0.299028 0.000000 0.660070 Ge\n0.193913 0.000000 0.150220 Ge\n0.829872 0.692568 0.806845 S\n0.702155 0.285622 0.312564 S\n0.202155 0.214378 0.687436 S\n0.329872 0.807432 0.193155 S\n0.202155 0.785622 0.687436 S\n0.329872 0.192568 0.193155 S\n0.829872 0.307432 0.806845 S\n0.702155 0.714378 0.312564 S\n0.630729 0.500000 0.027032 S\n0.862397 0.500000 0.526135 S\n0.362397 0.000000 0.473865 S\n0.130729 0.000000 0.972968 S\n0.989688 0.000000 0.249441 S\n0.513821 0.000000 0.750707 S\n0.013821 0.500000 0.249293 S\n0.489688 0.500000 0.750559 S\n0.143780 0.500000 0.973221 Br\n0.357362 0.500000 0.463474 Br\n0.857362 0.000000 0.536526 Br\n0.643780 0.000000 0.026779 Br\n",
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{
"id": "mp-1176566",
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"structure_string": "Li4 Ti4 Si4 O16\n1.0\n5.731590 0.000000 0.000000\n0.000000 5.731590 0.000000\n0.000000 0.000000 8.169048\nLi Ti Si O\n4 4 4 16\ndirect\n0.000000 0.221078 0.000000 Li\n0.000000 0.778922 0.500000 Li\n0.221078 0.000000 0.250000 Li\n0.778922 0.000000 0.750000 Li\n0.243866 0.500000 0.250000 Ti\n0.500000 0.243866 0.000000 Ti\n0.500000 0.756134 0.500000 Ti\n0.756134 0.500000 0.750000 Ti\n0.248304 0.248304 0.625000 Si\n0.248304 0.751696 0.875000 Si\n0.751696 0.248304 0.375000 Si\n0.751696 0.751696 0.125000 Si\n0.989286 0.257909 0.260904 O\n0.989286 0.742091 0.239096 O\n0.257909 0.989286 0.989096 O\n0.257909 0.010714 0.510904 O\n0.256238 0.513413 0.994489 O\n0.256238 0.486587 0.505511 O\n0.513413 0.256238 0.255511 O\n0.513413 0.743762 0.244489 O\n0.486587 0.256238 0.744489 O\n0.486587 0.743762 0.755511 O\n0.743762 0.486587 0.494489 O\n0.743762 0.513413 0.005511 O\n0.742091 0.010714 0.489096 O\n0.742091 0.989286 0.010904 O\n0.010714 0.257909 0.739096 O\n0.010714 0.742091 0.760904 O\n",
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{
"id": "mp-764903",
"created_at": "2022-09-04T14:39:07.577839Z",
"structure_string": "Li12 Fe2 O10 F2\n1.0\n-5.530552 0.000000 0.000000\n2.732952 4.911446 0.000000\n-0.024176 -0.278587 -10.543193\nLi Fe O F\n12 2 10 2\ndirect\n0.978572 0.319768 0.237556 Li\n0.656679 0.330295 0.070957 Li\n0.684732 0.325453 0.567644 Li\n0.739340 0.716567 0.235979 Li\n0.336700 0.975970 0.257744 Li\n0.384559 0.381317 0.364223 Li\n0.634596 0.961839 0.747672 Li\n0.336758 0.324960 0.740726 Li\n0.347054 0.665520 0.067681 Li\n0.325334 0.658038 0.574531 Li\n0.994117 0.379208 0.862699 Li\n0.989934 0.723335 0.743396 Li\n0.008644 0.001504 0.999199 Fe\n0.999269 0.998276 0.499213 Fe\n0.985902 0.028777 0.828679 O\n0.027959 0.038840 0.329415 O\n0.682588 0.973193 0.554568 O\n0.994684 0.700657 0.561584 O\n0.650557 0.340256 0.266063 O\n0.714622 0.693599 0.048586 O\n0.320450 0.302391 0.544239 O\n0.287562 0.643672 0.765040 O\n0.008021 0.317147 0.043611 O\n0.296826 0.994324 0.073440 O\n0.680960 0.333931 0.766328 F\n0.347661 0.644541 0.266896 F\n",
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"elements": [
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"formula_full": "Li12 Fe2 O10 F2",
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{
"id": "mp-1193000",
"created_at": "2022-09-04T14:39:07.577882Z",
"structure_string": "Ni1 C4 S4 N2 O12\n1.0\n9.839377 -0.299748 1.130949\n3.103454 6.935435 2.669378\n-0.215170 0.553321 7.550313\nNi C S N O\n1 4 4 2 12\ndirect\n0.500000 0.000000 0.500000 Ni\n0.106419 0.372702 0.858319 C\n0.893581 0.627298 0.141681 C\n0.901472 0.142727 0.786202 C\n0.098528 0.857273 0.213798 C\n0.317337 0.580762 0.720656 S\n0.682663 0.419238 0.279344 S\n0.560342 0.164822 0.827265 S\n0.439658 0.835178 0.172735 S\n0.444170 0.372441 0.793242 N\n0.555830 0.627559 0.206758 N\n0.272153 0.657862 0.873776 O\n0.727847 0.342138 0.126224 O\n0.165235 0.270849 0.007119 O\n0.834765 0.729151 0.992881 O\n0.924979 0.184772 0.628280 O\n0.075021 0.815228 0.371720 O\n0.578610 0.107790 0.655853 O\n0.421390 0.892210 0.344147 O\n0.290195 0.092510 0.579739 O\n0.709805 0.907490 0.420261 O\n0.311593 0.226246 0.427410 O\n0.688407 0.773754 0.572590 O\n",
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"elements": [
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"formula_full": "Ni1 C4 S4 N2 O12",
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{
"id": "mp-1181786",
"created_at": "2022-09-04T14:39:07.584424Z",
"structure_string": "H20 N8 Cl4\n1.0\n0.000000 9.636749 12.728090\n1.217604 0.000000 12.728090\n1.217604 9.636749 0.000000\nH N Cl\n20 8 4\ndirect\n0.532478 0.874813 0.254969 H\n0.337741 0.254969 0.874813 H\n0.375187 0.717522 0.912259 H\n0.995031 0.912259 0.717522 H\n0.818878 0.758737 0.907631 H\n0.514754 0.907631 0.758737 H\n0.491263 0.431122 0.735246 H\n0.342369 0.735246 0.431122 H\n0.927455 0.664861 0.983704 H\n0.423979 0.983704 0.664861 H\n0.585139 0.322545 0.826021 H\n0.266296 0.826021 0.322545 H\n0.891474 0.809774 0.910825 H\n0.387926 0.910825 0.809774 H\n0.440226 0.358526 0.862074 H\n0.339175 0.862074 0.358526 H\n0.360128 0.338356 0.757973 H\n0.543542 0.757973 0.338356 H\n0.911644 0.889872 0.706458 H\n0.492027 0.706458 0.889872 H\n0.576071 0.806440 0.313372 N\n0.304116 0.313372 0.806440 N\n0.443560 0.673929 0.945884 N\n0.936628 0.945884 0.673929 N\n0.839306 0.782830 0.973651 N\n0.404212 0.973651 0.782830 N\n0.467170 0.410694 0.845788 N\n0.276349 0.845788 0.410694 N\n0.649006 0.215219 0.313467 Cl\n0.822307 0.313467 0.215219 Cl\n0.034781 0.600994 0.427693 Cl\n0.936533 0.427693 0.600994 Cl\n",
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"formula_full": "H20 N8 Cl4",
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{
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"structure_string": "Cu4 P16 S12 Br4\n1.0\n3.943984 -11.178205 0.000000\n3.943984 11.178205 0.000000\n0.000000 0.000000 10.536982\nCu P S Br\n4 16 12 4\ndirect\n0.804968 0.804968 0.500000 Cu\n0.304968 0.304968 0.000000 Cu\n0.195032 0.195032 0.500000 Cu\n0.695032 0.695032 0.000000 Cu\n0.714904 0.285096 0.472004 P\n0.285096 0.714904 0.527996 P\n0.785096 0.214904 0.972004 P\n0.214904 0.785096 0.027996 P\n0.618148 0.381852 0.712455 P\n0.381852 0.618148 0.287545 P\n0.881852 0.118148 0.212455 P\n0.118148 0.881852 0.787545 P\n0.723352 0.560999 0.541153 P\n0.560999 0.723352 0.458847 P\n0.060999 0.223352 0.041153 P\n0.223352 0.060999 0.958847 P\n0.276648 0.439001 0.458847 P\n0.439001 0.276648 0.541153 P\n0.939001 0.776648 0.958847 P\n0.776648 0.939001 0.041153 P\n0.862118 0.548958 0.433394 S\n0.548958 0.862118 0.566606 S\n0.048958 0.362118 0.933394 S\n0.362118 0.048958 0.066606 S\n0.137882 0.451042 0.566606 S\n0.451042 0.137882 0.433394 S\n0.951042 0.637882 0.066606 S\n0.637882 0.951042 0.933394 S\n0.710324 0.289676 0.673960 S\n0.289676 0.710324 0.326040 S\n0.789676 0.210324 0.173960 S\n0.210324 0.789676 0.826040 S\n0.972521 0.027479 0.675139 Br\n0.027479 0.972521 0.324861 Br\n0.527479 0.472521 0.175139 Br\n0.472521 0.527479 0.824861 Br\n",
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{
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{
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{
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{
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"elements": [
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"Cl",
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],
"chemical_system": "Cl-F-Os",
"density": 3.1824261160460123,
"density_atomic": 0.05074537714829116,
"volume": 197.0622855117897,
"volume_molar": 11.867368218393063,
"formula_full": "Os1 Cl1 F8",
"formula_reduced": "OsClF8",
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},
{
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"structure_string": "Ni3 S2\n1.0\n2.886657 -2.854825 0.000000\n2.886657 2.854825 0.000000\n0.063312 0.000000 4.059410\nNi S\n3 2\ndirect\n0.756090 0.243910 0.500000 Ni\n0.243910 0.500000 0.756090 Ni\n0.500000 0.756090 0.243910 Ni\n0.254626 0.254626 0.254626 S\n0.745374 0.745374 0.745374 S\n",
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"elements": [
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},
{
"id": "mp-1191669",
"created_at": "2022-09-04T14:39:07.599877Z",
"structure_string": "Dy6 Be2 Cr2 S14\n1.0\n4.791992 -8.299973 0.000000\n4.791992 8.299973 0.000000\n0.000000 0.000000 6.016228\nDy Be Cr S\n6 2 2 14\ndirect\n0.756099 0.148846 0.233871 Dy\n0.392746 0.243901 0.233871 Dy\n0.851154 0.607254 0.233871 Dy\n0.243901 0.851154 0.733871 Dy\n0.607254 0.756099 0.733871 Dy\n0.148846 0.392746 0.733871 Dy\n0.666667 0.333333 0.649848 Be\n0.333333 0.666667 0.149848 Be\n0.000000 0.000000 0.040673 Cr\n0.000000 0.000000 0.540673 Cr\n0.862010 0.089451 0.799664 S\n0.227440 0.137990 0.799664 S\n0.910549 0.772560 0.799664 S\n0.137990 0.910549 0.299664 S\n0.772560 0.862010 0.299664 S\n0.089451 0.227440 0.299664 S\n0.897895 0.418519 0.513665 S\n0.520624 0.102105 0.513665 S\n0.581481 0.479376 0.513665 S\n0.102105 0.581481 0.013665 S\n0.479376 0.897895 0.013665 S\n0.418519 0.520624 0.013665 S\n0.666667 0.333333 0.999958 S\n0.333333 0.666667 0.499958 S\n",
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],
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"formula_full": "Dy6 Be2 Cr2 S14",
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"updated_at": "2021-11-28T01:34:32.208000Z",
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}
]
}