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{
"id": "mp-1101405",
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{
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{
"id": "mp-1198559",
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"structure_string": "Fe4 H56 S4 O44\n1.0\n6.561770 0.000000 0.000000\n0.000000 11.168446 0.000000\n0.000000 3.934411 13.598489\nFe H S O\n4 56 4 44\ndirect\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.755135 0.040620 0.148287 H\n0.255135 0.459380 0.851713 H\n0.244865 0.959380 0.851713 H\n0.744865 0.540620 0.148287 H\n0.929950 0.147908 0.124748 H\n0.429950 0.352092 0.875252 H\n0.070050 0.852092 0.875252 H\n0.570050 0.647908 0.124748 H\n0.313603 0.299535 0.122787 H\n0.813603 0.200465 0.877213 H\n0.686397 0.700465 0.877213 H\n0.186397 0.799535 0.122787 H\n0.548717 0.299609 0.158391 H\n0.048717 0.200391 0.841609 H\n0.451283 0.700391 0.841609 H\n0.951283 0.799609 0.158391 H\n0.374392 0.032504 0.090739 H\n0.874392 0.467496 0.909261 H\n0.625608 0.967496 0.909261 H\n0.125608 0.532504 0.090739 H\n0.387019 0.116232 0.979335 H\n0.887018 0.383768 0.020665 H\n0.612981 0.883768 0.020665 H\n0.112981 0.616232 0.979335 H\n0.018541 0.300611 0.422122 H\n0.518541 0.199389 0.577878 H\n0.981459 0.699389 0.577878 H\n0.481459 0.800611 0.422122 H\n0.971962 0.242323 0.535992 H\n0.471962 0.257677 0.464008 H\n0.028038 0.757677 0.464008 H\n0.528038 0.742323 0.535992 H\n0.776566 0.131383 0.374250 H\n0.276566 0.368617 0.625750 H\n0.223434 0.868617 0.625750 H\n0.723434 0.631383 0.374250 H\n0.857603 0.991139 0.408933 H\n0.357603 0.508861 0.591067 H\n0.142397 0.008861 0.591067 H\n0.642397 0.491139 0.408933 H\n0.418866 0.037487 0.296890 H\n0.918866 0.462513 0.703110 H\n0.581134 0.962513 0.703110 H\n0.081134 0.537487 0.296890 H\n0.275039 0.136424 0.329727 H\n0.775039 0.363576 0.670273 H\n0.724961 0.863576 0.670273 H\n0.224961 0.636424 0.329727 H\n0.586082 0.360892 0.314888 H\n0.086082 0.139108 0.685112 H\n0.413918 0.639108 0.685112 H\n0.913918 0.860892 0.314888 H\n0.385771 0.431650 0.339671 H\n0.885771 0.068350 0.660329 H\n0.614229 0.568350 0.660329 H\n0.114229 0.931650 0.339671 H\n0.969125 0.324926 0.227065 S\n0.469125 0.175074 0.772935 S\n0.030875 0.675074 0.772935 S\n0.530875 0.824926 0.227065 S\n0.972363 0.464900 0.203672 O\n0.472363 0.035100 0.796328 O\n0.027637 0.535100 0.796328 O\n0.527637 0.964900 0.203672 O\n0.033694 0.288349 0.137408 O\n0.533694 0.211651 0.862592 O\n0.966306 0.711651 0.862592 O\n0.466306 0.788349 0.137408 O\n0.111716 0.271810 0.309562 O\n0.611716 0.228190 0.690438 O\n0.888284 0.728190 0.690438 O\n0.388284 0.771810 0.309562 O\n0.756985 0.277785 0.254811 O\n0.256985 0.222215 0.745189 O\n0.243015 0.722215 0.745189 O\n0.743015 0.777785 0.254811 O\n0.887823 0.066516 0.116108 O\n0.387823 0.433484 0.883892 O\n0.112177 0.933484 0.883892 O\n0.612177 0.566516 0.116108 O\n0.456262 0.319396 0.101480 O\n0.956262 0.180604 0.898520 O\n0.543738 0.680604 0.898520 O\n0.043738 0.819396 0.101480 O\n0.295361 0.065796 0.029785 O\n0.795361 0.434204 0.970215 O\n0.704639 0.934204 0.970215 O\n0.204639 0.565796 0.029785 O\n0.957716 0.319265 0.480310 O\n0.457716 0.180735 0.519690 O\n0.042284 0.680735 0.519690 O\n0.542284 0.819265 0.480310 O\n0.782440 0.057254 0.430833 O\n0.282440 0.442746 0.569167 O\n0.217560 0.942746 0.569167 O\n0.717560 0.557254 0.430833 O\n0.343048 0.054188 0.352323 O\n0.843048 0.445812 0.647677 O\n0.656952 0.945812 0.647677 O\n0.156952 0.554188 0.352323 O\n0.512729 0.389172 0.366064 O\n0.012729 0.110828 0.633936 O\n0.487271 0.610828 0.633936 O\n0.987271 0.889172 0.366064 O\n",
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],
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"density_atomic": 0.1083725640813547,
"volume": 996.5621918747348,
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"formula_full": "Fe4 H56 S4 O44",
"formula_reduced": "FeH14SO11",
"formula_anonymous": "ABC11D14",
"energy": -602.3877036399999,
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"spacegroup": 14
},
{
"id": "mp-1175034",
"created_at": "2022-09-04T14:44:18.856958Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.996010 0.000000 0.000000\n-1.634923 4.827024 0.000000\n-0.077409 -0.074900 8.765238\nLi Mn Co O\n7 2 3 12\ndirect\n0.999964 0.499942 0.167041 Li\n0.505673 0.499132 0.323434 Li\n0.000821 0.500873 0.495844 Li\n0.498193 0.500005 0.665930 Li\n0.999058 0.499402 0.838579 Li\n0.498983 0.502704 0.009769 Li\n0.503364 0.003035 0.163082 Li\n0.002012 0.001082 0.003414 Mn\n0.997493 0.996652 0.667906 Mn\n0.994497 0.009449 0.326554 Co\n0.491443 0.993386 0.490995 Co\n0.498551 0.998708 0.835546 Co\n0.252465 0.781588 0.988296 O\n0.780086 0.767090 0.156124 O\n0.255437 0.771055 0.344215 O\n0.764631 0.767639 0.510291 O\n0.246844 0.776056 0.675205 O\n0.757552 0.781784 0.832416 O\n0.757997 0.235101 0.340481 O\n0.234679 0.229770 0.515114 O\n0.739052 0.210996 0.671025 O\n0.239436 0.215975 0.833388 O\n0.753443 0.222107 0.987269 O\n0.228325 0.236470 0.158081 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
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"spacegroup": 1
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{
"id": "mp-1036254",
"created_at": "2022-09-04T14:44:18.859457Z",
"structure_string": "Ca1 Mg14 Bi1 O16\n1.0\n4.482627 0.000000 0.000000\n0.000000 8.766386 0.000000\n0.000000 0.000000 8.867521\nCa Mg Bi O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.241902 Mg\n0.500000 0.000000 0.758098 Mg\n0.500000 0.500000 0.248608 Mg\n0.500000 0.500000 0.751392 Mg\n0.500000 0.258071 0.000000 Mg\n0.500000 0.263279 0.500000 Mg\n0.500000 0.741929 0.000000 Mg\n0.500000 0.736721 0.500000 Mg\n0.000000 0.261369 0.245205 Mg\n0.000000 0.261369 0.754795 Mg\n0.000000 0.738631 0.245205 Mg\n0.000000 0.738631 0.754795 Mg\n0.000000 0.000000 0.500000 Bi\n0.000000 0.265284 0.000000 O\n0.000000 0.271328 0.500000 O\n0.000000 0.734716 0.000000 O\n0.000000 0.728672 0.500000 O\n0.500000 0.249626 0.250094 O\n0.500000 0.249626 0.749906 O\n0.500000 0.750374 0.250094 O\n0.500000 0.750374 0.749906 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.243022 O\n0.000000 0.000000 0.756978 O\n0.000000 0.500000 0.248789 O\n0.000000 0.500000 0.751211 O\n",
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{
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"structure_string": "Hf10 Sn8\n1.0\n4.387136 -7.598742 0.000000\n4.387136 7.598742 0.000000\n0.000000 0.000000 5.912114\nHf Sn\n10 8\ndirect\n0.333333 0.666667 0.000000 Hf\n0.666667 0.333333 0.500000 Hf\n0.666667 0.333333 0.000000 Hf\n0.333333 0.666667 0.500000 Hf\n0.282293 0.000000 0.250000 Hf\n0.282293 0.282293 0.750000 Hf\n0.000000 0.717707 0.750000 Hf\n0.000000 0.282293 0.250000 Hf\n0.717707 0.717707 0.250000 Hf\n0.717707 0.000000 0.750000 Hf\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.613436 0.000000 0.250000 Sn\n0.613436 0.613436 0.750000 Sn\n0.000000 0.386564 0.750000 Sn\n0.000000 0.613436 0.250000 Sn\n0.386564 0.386564 0.250000 Sn\n0.386564 0.000000 0.750000 Sn\n",
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"formula_full": "Hf10 Sn8",
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{
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"structure_string": "Cs4 Tl1 Sb1 Cl12\n1.0\n7.656855 0.000000 0.000000\n0.000000 7.656855 0.000000\n0.000000 0.000000 10.629574\nCs Tl Sb Cl\n4 1 1 12\ndirect\n0.500000 0.000000 0.777401 Cs\n0.000000 0.500000 0.222599 Cs\n0.500000 0.000000 0.222599 Cs\n0.000000 0.500000 0.777401 Cs\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.751868 Cl\n0.500000 0.500000 0.272723 Cl\n0.723181 0.723181 0.500000 Cl\n0.243940 0.243940 0.000000 Cl\n0.723181 0.276819 0.500000 Cl\n0.243940 0.756060 0.000000 Cl\n0.000000 0.000000 0.248132 Cl\n0.500000 0.500000 0.727277 Cl\n0.276819 0.276819 0.500000 Cl\n0.756060 0.756060 0.000000 Cl\n0.276819 0.723181 0.500000 Cl\n0.756060 0.243940 0.000000 Cl\n",
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"formula_full": "Cs4 Tl1 Sb1 Cl12",
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{
"id": "mp-1066707",
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"structure_string": "Rb2 N2\n1.0\n4.172033 0.000000 0.000000\n0.000000 4.580972 0.000000\n0.000000 0.000000 6.045820\nRb N\n2 2\ndirect\n0.500000 0.770610 0.500000 Rb\n0.000000 0.229390 0.000000 Rb\n0.500000 0.723797 0.000000 N\n0.000000 0.276203 0.500000 N\n",
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{
"id": "mp-1235590",
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"structure_string": "Ba2 Li1 V2 Si4 O14\n1.0\n0.123997 0.064255 5.524357\n7.274909 -0.046591 0.164631\n-0.110910 7.663233 -2.672052\nBa Li V Si O\n2 1 2 4 14\ndirect\n0.824039 0.742315 0.609648 Ba\n0.208351 0.277967 0.398574 Ba\n0.262937 0.889230 0.472952 Li\n0.046998 0.720300 0.160958 V\n0.911025 0.246345 0.790917 V\n0.411049 0.519109 0.785732 Si\n0.595808 0.477601 0.201753 Si\n0.421362 0.968529 0.816484 Si\n0.637844 0.024446 0.232309 Si\n0.130351 0.430715 0.703098 O\n0.374908 0.563012 0.277518 O\n0.132785 0.054560 0.715823 O\n0.477805 0.960812 0.353622 O\n0.518069 0.500894 0.993396 O\n0.504258 0.968221 0.026738 O\n0.984011 0.744063 0.941490 O\n0.018259 0.264224 0.003000 O\n0.384075 0.747290 0.728819 O\n0.642678 0.254613 0.253206 O\n0.615046 0.429923 0.693867 O\n0.872264 0.565291 0.294655 O\n0.627618 0.057876 0.739700 O\n0.936956 0.944516 0.297930 O\n",
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