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{
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{
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"structure_string": "Si2 Bi4 O10\n1.0\n2.776899 -7.704405 0.000000\n2.776899 7.704405 0.000000\n0.000000 0.000000 5.392355\nSi Bi O\n2 4 10\ndirect\n0.676926 0.676926 0.304544 Si\n0.323074 0.323074 0.804544 Si\n0.946623 0.614736 0.739076 Bi\n0.053377 0.385264 0.239076 Bi\n0.385264 0.053377 0.239076 Bi\n0.614736 0.946623 0.739076 Bi\n0.759214 0.261346 0.512149 O\n0.240786 0.738654 0.012149 O\n0.738654 0.240786 0.012149 O\n0.261346 0.759214 0.512149 O\n0.915241 0.733858 0.328787 O\n0.084759 0.266142 0.828787 O\n0.470141 0.470141 0.533431 O\n0.529859 0.529859 0.033431 O\n0.733858 0.915241 0.328787 O\n0.266142 0.084759 0.828787 O\n",
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{
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"structure_string": "Sr8 I12 O2\n1.0\n5.309735 -9.196730 0.000000\n5.309735 9.196730 0.000000\n0.000000 0.000000 8.206928\nSr I O\n8 12 2\ndirect\n0.586164 0.793082 0.489100 Sr\n0.793082 0.206918 0.989100 Sr\n0.666667 0.333333 0.376216 Sr\n0.206918 0.413836 0.489100 Sr\n0.206918 0.793082 0.489100 Sr\n0.793082 0.586164 0.989100 Sr\n0.413836 0.206918 0.989100 Sr\n0.333333 0.666667 0.876216 Sr\n0.927732 0.463866 0.682190 I\n0.536134 0.072268 0.682190 I\n0.072268 0.536134 0.182190 I\n0.536134 0.463866 0.682190 I\n0.272615 0.136307 0.363674 I\n0.136307 0.272615 0.863674 I\n0.136307 0.863693 0.863674 I\n0.863693 0.136307 0.363674 I\n0.863693 0.727385 0.363674 I\n0.727385 0.863693 0.863674 I\n0.463866 0.536134 0.182190 I\n0.463866 0.927732 0.182190 I\n0.666667 0.333333 0.082214 O\n0.333333 0.666667 0.582214 O\n",
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{
"id": "mp-1111963",
"created_at": "2022-09-04T14:42:39.827084Z",
"structure_string": "Cs2 Rb1 Sc1 F6\n1.0\n0.000000 4.759523 4.759523\n4.759523 0.000000 4.759523\n4.759523 4.759523 0.000000\nCs Rb Sc F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sc\n0.785179 0.214821 0.214821 F\n0.214821 0.214821 0.785179 F\n0.214821 0.785179 0.785179 F\n0.214821 0.785179 0.214821 F\n0.785179 0.214821 0.785179 F\n0.785179 0.785179 0.214821 F\n",
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{
"id": "mp-560998",
"created_at": "2022-09-04T14:42:39.701830Z",
"structure_string": "Si18 O36\n1.0\n7.212925 -9.492180 0.000000\n7.212925 9.492180 0.000000\n0.000000 0.000000 7.598360\nSi O\n18 36\ndirect\n0.883485 0.718901 0.706257 Si\n0.883485 0.718901 0.293743 Si\n0.149076 0.850924 0.704992 Si\n0.718901 0.883484 0.706257 Si\n0.731619 0.268381 0.000000 Si\n0.268381 0.731619 0.000000 Si\n0.718901 0.883484 0.293743 Si\n0.470867 0.125126 0.000000 Si\n0.281099 0.116515 0.706257 Si\n0.850924 0.149076 0.295008 Si\n0.116516 0.281099 0.706257 Si\n0.529133 0.874873 0.000000 Si\n0.850924 0.149076 0.704992 Si\n0.116516 0.281099 0.293743 Si\n0.125127 0.470867 0.000000 Si\n0.874873 0.529133 0.000000 Si\n0.281099 0.116515 0.293743 Si\n0.149076 0.850924 0.295008 Si\n0.989443 0.192364 0.747879 O\n0.783970 0.783970 0.754601 O\n0.137270 0.397844 0.175969 O\n0.862730 0.602156 0.824031 O\n0.010557 0.807636 0.747879 O\n0.124879 0.319137 0.500000 O\n0.010557 0.807636 0.252121 O\n0.602156 0.862730 0.175969 O\n0.780494 0.219506 0.824582 O\n0.862730 0.602156 0.175969 O\n0.680863 0.875121 0.500000 O\n0.173883 0.826117 0.500000 O\n0.783970 0.783970 0.245399 O\n0.875121 0.680863 0.500000 O\n0.989443 0.192364 0.252121 O\n0.192364 0.989443 0.747879 O\n0.228710 0.590667 0.000000 O\n0.807636 0.010557 0.252121 O\n0.826117 0.173883 0.500000 O\n0.219506 0.780494 0.175418 O\n0.500000 0.000000 0.000000 O\n0.319137 0.124879 0.500000 O\n0.602156 0.862730 0.824031 O\n0.590667 0.228710 0.000000 O\n0.780494 0.219506 0.175418 O\n0.219506 0.780494 0.824582 O\n0.409333 0.771290 0.000000 O\n0.216030 0.216030 0.245399 O\n0.397844 0.137270 0.824031 O\n0.216030 0.216030 0.754601 O\n0.000000 0.500000 0.000000 O\n0.192364 0.989443 0.252121 O\n0.771290 0.409333 0.000000 O\n0.137270 0.397844 0.824031 O\n0.397844 0.137270 0.175969 O\n0.807636 0.010557 0.747879 O\n",
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{
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"structure_string": "V4 Ag1 O10\n1.0\n0.000000 -3.688747 0.000000\n-5.909549 -1.844373 0.099002\n0.071649 0.000000 -9.178929\nV Ag O\n4 1 10\ndirect\n0.065479 0.869043 0.334274 V\n0.932100 0.135800 0.664738 V\n0.771265 0.457470 0.335486 V\n0.228457 0.543086 0.663357 V\n0.379870 0.240259 0.016476 Ag\n0.603470 0.793060 0.364223 O\n0.398665 0.202669 0.635464 O\n0.240483 0.519033 0.381745 O\n0.759624 0.480752 0.616283 O\n0.050028 0.899943 0.158884 O\n0.935328 0.129344 0.845761 O\n0.800376 0.399247 0.156914 O\n0.215674 0.568651 0.839559 O\n0.923433 0.153134 0.404729 O\n0.079046 0.841908 0.606807 O\n",
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{
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"structure_string": "Ti10 O18\n1.0\n5.619742 0.000000 0.000000\n2.302040 6.804401 0.000000\n2.187153 2.425252 7.907792\nTi O\n10 18\ndirect\n0.721802 0.325505 0.425177 Ti\n0.278198 0.674495 0.574823 Ti\n0.718930 0.828868 0.421829 Ti\n0.281070 0.171132 0.578171 Ti\n0.346971 0.656781 0.205395 Ti\n0.653029 0.343219 0.794605 Ti\n0.345148 0.158653 0.204633 Ti\n0.654852 0.841347 0.795367 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.312949 0.467379 0.458590 O\n0.687051 0.532621 0.541410 O\n0.069328 0.196172 0.420965 O\n0.930672 0.803828 0.579035 O\n0.585307 0.131985 0.366676 O\n0.414693 0.868015 0.633324 O\n0.409713 0.848865 0.322875 O\n0.590287 0.151135 0.677125 O\n0.979308 0.808925 0.238953 O\n0.020692 0.191075 0.761047 O\n0.373511 0.851429 0.978374 O\n0.626489 0.148571 0.021626 O\n0.917112 0.804007 0.918658 O\n0.082888 0.195993 0.081342 O\n0.740078 0.538816 0.861676 O\n0.259922 0.461184 0.138324 O\n0.284004 0.489082 0.796816 O\n0.715996 0.510918 0.203184 O\n",
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{
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{
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"structure_string": "Li12 Fe4 O16\n1.0\n3.485842 4.142810 2.530779\n1.546582 -1.085703 -7.413611\n-5.036061 2.948670 -4.951132\nLi Fe O\n12 4 16\ndirect\n0.374630 0.875684 0.376846 Li\n0.627001 0.128086 0.628989 Li\n0.866592 0.367512 0.868646 Li\n0.118889 0.619731 0.121072 Li\n0.747561 0.748566 0.747940 Li\n0.993469 0.001228 0.995440 Li\n0.247908 0.248743 0.248093 Li\n0.502335 0.496062 0.500768 Li\n0.746026 0.248818 0.247731 Li\n0.991572 0.496034 0.500245 Li\n0.245737 0.748632 0.747474 Li\n0.500433 0.001410 0.995149 Li\n0.123725 0.125769 0.625131 Fe\n0.369721 0.371714 0.870987 Fe\n0.872526 0.874361 0.374322 Fe\n0.620808 0.622608 0.122383 Fe\n0.214730 0.990884 0.489457 O\n0.483640 0.249010 0.748061 O\n0.731434 0.507420 0.006119 O\n0.964275 0.749215 0.247650 O\n0.278563 0.507374 0.005832 O\n0.528950 0.749142 0.247623 O\n0.761875 0.990582 0.489463 O\n0.009790 0.248720 0.747752 O\n0.370050 0.600902 0.642495 O\n0.621091 0.853121 0.892426 O\n0.872717 0.104521 0.143945 O\n0.123771 0.354470 0.395980 O\n0.370052 0.143734 0.099639 O\n0.621000 0.393897 0.351391 O\n0.872366 0.645164 0.602531 O\n0.123365 0.896925 0.852835 O\n",
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"elements": [
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],
"chemical_system": "Fe-Li-O",
"density": 3.348351615434176,
"density_atomic": 0.11467903879320218,
"volume": 279.03966005247736,
"volume_molar": 5.251300345183024,
"formula_full": "Li12 Fe4 O16",
"formula_reduced": "Li3FeO4",
"formula_anonymous": "AB3C4",
"energy": -192.26573542,
"energy_per_atom": -6.008304231875,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -172.24973542,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.0390219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.125000Z",
"spacegroup": 71
},
{
"id": "mp-1147585",
"created_at": "2022-09-04T14:42:39.803175Z",
"structure_string": "Ba3 Fe2 Br1 O5\n1.0\n4.151184 0.000000 0.000000\n0.000000 4.151184 0.000000\n0.000000 0.000000 12.250565\nBa Fe Br O\n3 2 1 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.684743 Ba\n0.000000 0.000000 0.315257 Ba\n0.500000 0.500000 0.841937 Fe\n0.500000 0.500000 0.158063 Fe\n0.500000 0.500000 0.500000 Br\n0.500000 0.000000 0.811430 O\n0.000000 0.500000 0.811430 O\n0.500000 0.000000 0.188570 O\n0.000000 0.500000 0.188570 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
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"Fe",
"Br",
"O"
],
"chemical_system": "Ba-Br-Fe-O",
"density": 5.3769163002675855,
"density_atomic": 0.05210658351827435,
"volume": 211.10576163839602,
"volume_molar": 11.557351016667536,
"formula_full": "Ba3 Fe2 Br1 O5",
"formula_reduced": "Ba3Fe2BrO5",
"formula_anonymous": "AB2C3D5",
"energy": -74.24143176,
"energy_per_atom": -6.7492210690909085,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -65.76043176,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 8.9992146,
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"updated_at": "2021-11-28T01:35:52.689000Z",
"spacegroup": 123
},
{
"id": "mp-1475733",
"created_at": "2022-09-04T14:42:39.704107Z",
"structure_string": "Pd1 Au2 N4 Cl8\n1.0\n7.700384 0.000000 0.000000\n-2.399341 7.553969 0.000000\n-2.030600 -3.888590 7.085382\nPd Au N Cl\n1 2 4 8\ndirect\n0.500000 0.000000 0.000000 Pd\n0.750566 0.734233 0.705118 Au\n0.249434 0.265767 0.294882 Au\n0.271870 0.832302 0.960780 N\n0.728130 0.167698 0.039220 N\n0.687908 0.203252 0.717988 N\n0.312092 0.796748 0.282012 N\n0.680713 0.804669 0.966194 Cl\n0.319287 0.195331 0.033806 Cl\n0.955343 0.610694 0.789588 Cl\n0.044657 0.389306 0.210412 Cl\n0.831132 0.656996 0.460268 Cl\n0.168868 0.343004 0.539732 Cl\n0.538933 0.852731 0.630578 Cl\n0.461067 0.147269 0.369422 Cl\n",
"nsites": 15,
"nelements": 4,
"elements": [
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"Au",
"N",
"Cl"
],
"chemical_system": "Au-Cl-N-Pd",
"density": 3.3843834969097357,
"density_atomic": 0.03639488975453131,
"volume": 412.1457737932134,
"volume_molar": 16.546665756145668,
"formula_full": "Pd1 Au2 N4 Cl8",
"formula_reduced": "PdAu2(NCl2)4",
"formula_anonymous": "AB2C4D8",
"energy": -46.384420930000005,
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"total_magnetization": 1.9715186,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.977000Z",
"spacegroup": 2
}
]
}