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{
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"formula_full": "Ba4 La6 Ti6 Nb2 O30",
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{
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"structure_string": "Li4 Cr6 P8 H8 O32\n1.0\n8.208844 0.000000 0.000000\n0.000000 9.089174 0.000000\n0.000000 2.168442 9.026718\nLi Cr P H O\n4 6 8 8 32\ndirect\n0.334382 0.016009 0.021979 Li\n0.165618 0.016009 0.521979 Li\n0.834382 0.983991 0.478021 Li\n0.665618 0.983991 0.978021 Li\n0.500000 0.500000 0.000000 Cr\n0.147634 0.640322 0.003729 Cr\n0.647634 0.359678 0.496271 Cr\n0.000000 0.500000 0.500000 Cr\n0.352366 0.640322 0.503729 Cr\n0.852366 0.359678 0.996271 Cr\n0.569372 0.169571 0.228451 P\n0.810365 0.627122 0.203567 P\n0.310365 0.372878 0.296433 P\n0.069372 0.830429 0.271549 P\n0.930628 0.169571 0.728451 P\n0.689635 0.627122 0.703567 P\n0.189635 0.372878 0.796433 P\n0.430628 0.830429 0.771549 P\n0.991560 0.116162 0.208807 H\n0.040403 0.276637 0.228036 H\n0.540403 0.723363 0.271964 H\n0.491560 0.883838 0.291193 H\n0.508440 0.116162 0.708807 H\n0.459597 0.276637 0.728036 H\n0.959597 0.723363 0.771964 H\n0.008440 0.883838 0.791193 H\n0.634682 0.315480 0.120648 O\n0.996253 0.223260 0.153611 O\n0.933768 0.561422 0.112775 O\n0.538577 0.043926 0.146620 O\n0.299880 0.479647 0.139160 O\n0.644798 0.668501 0.134915 O\n0.169549 0.874210 0.130641 O\n0.385749 0.213716 0.272663 O\n0.885749 0.786284 0.227337 O\n0.669549 0.125790 0.369359 O\n0.144798 0.331499 0.365085 O\n0.799880 0.520353 0.360840 O\n0.038577 0.956074 0.353380 O\n0.433768 0.438578 0.387225 O\n0.496253 0.776740 0.346389 O\n0.134682 0.684520 0.379352 O\n0.865318 0.315480 0.620648 O\n0.503747 0.223260 0.653611 O\n0.566232 0.561422 0.612775 O\n0.961423 0.043926 0.646620 O\n0.200120 0.479647 0.639160 O\n0.855202 0.668501 0.634915 O\n0.330451 0.874210 0.630641 O\n0.114251 0.213716 0.772663 O\n0.614251 0.786284 0.727337 O\n0.830451 0.125790 0.869359 O\n0.355202 0.331499 0.865085 O\n0.700120 0.520353 0.860840 O\n0.461423 0.956074 0.853380 O\n0.066232 0.438578 0.887225 O\n0.003747 0.776740 0.846389 O\n0.365318 0.684520 0.879352 O\n",
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"spacegroup": 14
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{
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"created_at": "2022-09-04T14:39:13.547275Z",
"structure_string": "Rb10 Tc6 S14\n1.0\n5.395781 9.348979 0.000000\n-5.395781 9.348979 0.000000\n0.000000 6.480558 8.920716\nRb Tc S\n10 6 14\ndirect\n0.010110 0.010110 0.990273 Rb\n0.418182 0.984267 0.001798 Rb\n0.406487 0.993759 0.594343 Rb\n0.855345 0.855345 0.856425 Rb\n0.838470 0.838470 0.428393 Rb\n0.993759 0.406487 0.594343 Rb\n0.035856 0.035856 0.429431 Rb\n0.984267 0.418182 0.001798 Rb\n0.181851 0.581332 0.118295 Rb\n0.581332 0.181851 0.118295 Rb\n0.376375 0.622247 0.619971 Tc\n0.376211 0.376211 0.623867 Tc\n0.374728 0.622239 0.381774 Tc\n0.622247 0.376375 0.619971 Tc\n0.623265 0.623265 0.374496 Tc\n0.622239 0.374728 0.381774 Tc\n0.214789 0.214789 0.787844 S\n0.206729 0.782832 0.775806 S\n0.386764 0.386764 0.832526 S\n0.161324 0.610320 0.614135 S\n0.613169 0.613169 0.605486 S\n0.196668 0.787272 0.241723 S\n0.386520 0.386520 0.392467 S\n0.392817 0.837251 0.384917 S\n0.610320 0.161324 0.614135 S\n0.782832 0.206729 0.775806 S\n0.837251 0.392817 0.384917 S\n0.610507 0.610507 0.167938 S\n0.787115 0.787115 0.200133 S\n0.787272 0.196668 0.241723 S\n",
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{
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"structure_string": "Tm2 Mg1 In1\n1.0\n0.000000 3.713162 3.713162\n3.713162 0.000000 3.713162\n3.713162 3.713162 0.000000\nTm Mg In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tm\n0.750000 0.750000 0.750000 Tm\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 In\n",
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{
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"structure_string": "Mg30 Zn1 C1 O32\n1.0\n8.515784 0.000000 0.000000\n0.000000 8.515784 0.000000\n0.000000 0.000000 8.515785\nMg Zn C O\n30 1 1 32\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.251427 0.251427 Mg\n0.000000 0.251427 0.748573 Mg\n0.000000 0.748573 0.251427 Mg\n0.000000 0.748573 0.748573 Mg\n0.500000 0.249994 0.249994 Mg\n0.500000 0.249994 0.750006 Mg\n0.500000 0.750006 0.249994 Mg\n0.500000 0.750006 0.750006 Mg\n0.249831 0.000000 0.249900 Mg\n0.249831 0.000000 0.750100 Mg\n0.248403 0.500000 0.251513 Mg\n0.248403 0.500000 0.748487 Mg\n0.750169 0.000000 0.249900 Mg\n0.750169 0.000000 0.750100 Mg\n0.751597 0.500000 0.251513 Mg\n0.751597 0.500000 0.748487 Mg\n0.249831 0.249900 0.000000 Mg\n0.248403 0.251513 0.500000 Mg\n0.249831 0.750100 0.000000 Mg\n0.248403 0.748487 0.500000 Mg\n0.750169 0.249900 0.000000 Mg\n0.751597 0.251513 0.500000 Mg\n0.750169 0.750100 0.000000 Mg\n0.751597 0.748487 0.500000 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 C\n0.253087 0.000000 0.000000 O\n0.249612 0.000000 0.500000 O\n0.249612 0.500000 0.000000 O\n0.251735 0.500000 0.500000 O\n0.746913 0.000000 0.000000 O\n0.750388 0.000000 0.500000 O\n0.750388 0.500000 0.000000 O\n0.748265 0.500000 0.500000 O\n0.249662 0.250031 0.250031 O\n0.249662 0.250031 0.749969 O\n0.249662 0.749969 0.250031 O\n0.249662 0.749969 0.749969 O\n0.750338 0.250031 0.250031 O\n0.750338 0.250031 0.749969 O\n0.750338 0.749969 0.250031 O\n0.750338 0.749969 0.749969 O\n0.000000 0.000000 0.253452 O\n0.000000 0.000000 0.746548 O\n0.000000 0.500000 0.248337 O\n0.000000 0.500000 0.751663 O\n0.500000 0.000000 0.250022 O\n0.500000 0.000000 0.749978 O\n0.500000 0.500000 0.250458 O\n0.500000 0.500000 0.749542 O\n0.000000 0.253452 0.000000 O\n0.000000 0.248337 0.500000 O\n0.000000 0.746548 0.000000 O\n0.000000 0.751663 0.500000 O\n0.500000 0.250022 0.000000 O\n0.500000 0.250458 0.500000 O\n0.500000 0.749978 0.000000 O\n0.500000 0.749542 0.500000 O\n",
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{
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"structure_string": "Nb1 V1 Cu6 Se8\n1.0\n5.649579 0.000000 0.000000\n0.000000 5.649579 0.000000\n0.000000 0.000000 11.292540\nNb V Cu Se\n1 1 6 8\ndirect\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.251842 Cu\n0.000000 0.000000 0.748158 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.748247 0.748247 0.126188 Se\n0.758272 0.758272 0.620546 Se\n0.758272 0.241728 0.379454 Se\n0.748247 0.251753 0.873812 Se\n0.241728 0.758272 0.379454 Se\n0.251753 0.748247 0.873812 Se\n0.251753 0.251753 0.126188 Se\n0.241728 0.241728 0.620546 Se\n",
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{
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"structure_string": "Li3 Sb1 Cl6\n1.0\n0.000000 5.140437 5.140437\n5.140437 0.000000 5.140437\n5.140437 5.140437 0.000000\nLi Sb Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sb\n0.744113 0.255887 0.255887 Cl\n0.255887 0.255887 0.744113 Cl\n0.255887 0.744113 0.744113 Cl\n0.255887 0.744113 0.255887 Cl\n0.744113 0.255887 0.744113 Cl\n0.744113 0.744113 0.255887 Cl\n",
"nsites": 10,
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"elements": [
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"Sb",
"Cl"
],
"chemical_system": "Cl-Li-Sb",
"density": 2.1717778973304585,
"density_atomic": 0.03681034447327923,
"volume": 271.66276608085093,
"volume_molar": 16.359914165898378,
"formula_full": "Li3 Sb1 Cl6",
"formula_reduced": "Li3SbCl6",
"formula_anonymous": "AB3C6",
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"energy_above_hull": null,
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"total_magnetization": 4e-06,
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"updated_at": "2021-11-28T01:34:42.713000Z",
"spacegroup": 225
},
{
"id": "mp-1181651",
"created_at": "2022-09-04T14:39:13.549416Z",
"structure_string": "Fe2 C8 S4 N6 O10\n1.0\n8.556998 0.244982 -0.024590\n4.135129 11.637134 0.867501\n-0.482681 -0.147896 6.888636\nFe C S N O\n2 8 4 6 10\ndirect\n0.353363 0.971631 0.913398 Fe\n0.646637 0.028369 0.086602 Fe\n0.193718 0.655993 0.655919 C\n0.806282 0.344007 0.344081 C\n0.312204 0.647670 0.528637 C\n0.687796 0.352330 0.471363 C\n0.234640 0.753402 0.604500 C\n0.765360 0.246598 0.395500 C\n0.995389 0.590316 0.832440 C\n0.004611 0.409684 0.167560 C\n0.635330 0.859695 0.963894 S\n0.364670 0.140305 0.036106 S\n0.657696 0.728137 0.236351 S\n0.342304 0.271863 0.763649 S\n0.277829 0.995364 0.652095 N\n0.722171 0.004636 0.347905 N\n0.212917 0.914782 0.035034 N\n0.787083 0.085218 0.964966 N\n0.098657 0.616846 0.755713 N\n0.901343 0.383154 0.244287 N\n0.595971 0.649240 0.133873 O\n0.404029 0.350760 0.866127 O\n0.836812 0.693341 0.287350 O\n0.163188 0.306659 0.712650 O\n0.547155 0.803980 0.366507 O\n0.452845 0.196020 0.633493 O\n0.251297 0.027342 0.489574 O\n0.748703 0.972658 0.510426 O\n0.135860 0.880825 0.136969 O\n0.864140 0.119175 0.863031 O\n",
"nsites": 30,
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"elements": [
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"S",
"N",
"O"
],
"chemical_system": "C-Fe-N-O-S",
"density": 1.416810945424399,
"density_atomic": 0.0441269392749095,
"volume": 679.8568061360636,
"volume_molar": 13.647311277318021,
"formula_full": "Fe2 C8 S4 N6 O10",
"formula_reduced": "FeC4S2N3O5",
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"updated_at": "2021-11-28T01:34:35.102000Z",
"spacegroup": 2
},
{
"id": "mp-1026816",
"created_at": "2022-09-04T14:39:13.550888Z",
"structure_string": "Li1 Mg14 Cr1\n1.0\n6.355738 -0.000000 0.000000\n-3.177869 5.504230 0.000000\n0.000000 -0.000000 10.064978\nLi Mg Cr\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Li\n0.167648 0.833824 0.125000 Mg\n0.167888 0.833943 0.625000 Mg\n0.666176 0.332352 0.125000 Mg\n0.666057 0.332112 0.625000 Mg\n0.666176 0.833824 0.125000 Mg\n0.666057 0.833943 0.625000 Mg\n0.330999 0.169001 0.376535 Mg\n0.330999 0.169001 0.873465 Mg\n0.330999 0.662000 0.376535 Mg\n0.330999 0.662000 0.873465 Mg\n0.838000 0.169001 0.376535 Mg\n0.838000 0.169001 0.873465 Mg\n0.833333 0.666667 0.373994 Mg\n0.833333 0.666667 0.876006 Mg\n0.166667 0.333333 0.625000 Cr\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Cr"
],
"chemical_system": "Cr-Li-Mg",
"density": 1.882660301604355,
"density_atomic": 0.045440656114356805,
"volume": 352.1075919268001,
"volume_molar": 13.252759257798937,
"formula_full": "Li1 Mg14 Cr1",
"formula_reduced": "LiMg14Cr",
"formula_anonymous": "ABC14",
"energy": -32.87113462,
"energy_per_atom": -2.05444591375,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:30.145000Z",
"spacegroup": 187
},
{
"id": "mp-1074285",
"created_at": "2022-09-04T14:39:14.621238Z",
"structure_string": "Mg8 Si6\n1.0\n6.483108 4.407073 0.000000\n-6.483108 4.407073 0.000000\n0.000000 2.853350 4.609787\nMg Si\n8 6\ndirect\n0.451399 0.451399 0.513683 Mg\n0.931476 0.685441 0.389132 Mg\n0.947272 0.316427 0.784996 Mg\n0.194440 0.474645 0.108133 Mg\n0.474645 0.194440 0.108133 Mg\n0.685441 0.931476 0.389132 Mg\n0.316427 0.947272 0.784996 Mg\n0.004077 0.004077 0.635851 Mg\n0.116765 0.116765 0.041630 Si\n0.623288 0.623288 0.875480 Si\n0.894070 0.582007 0.969706 Si\n0.582007 0.894070 0.969706 Si\n0.730861 0.277246 0.464761 Si\n0.277246 0.730861 0.464761 Si\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.287995324395457,
"density_atomic": 0.053147602772507914,
"volume": 263.4173371831155,
"volume_molar": 11.33097345100788,
"formula_full": "Mg8 Si6",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -44.48005087,
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"updated_at": "2021-11-28T01:34:36.597000Z",
"spacegroup": 8
}
]
}