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{
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{
"id": "mp-755478",
"created_at": "2022-09-04T14:40:25.888649Z",
"structure_string": "Cd2 Bi2 O6\n1.0\n5.336467 -2.948833 0.000000\n5.336467 2.948833 0.000000\n3.706996 0.000000 4.840628\nCd Bi O\n2 2 6\ndirect\n0.363932 0.363932 0.363932 Cd\n0.634879 0.634879 0.634879 Cd\n0.141882 0.141882 0.141882 Bi\n0.849670 0.849670 0.849670 Bi\n0.740256 0.041868 0.482395 O\n0.041868 0.482395 0.740256 O\n0.482395 0.740256 0.041868 O\n0.567017 0.215735 0.961936 O\n0.961936 0.567017 0.215735 O\n0.215735 0.961936 0.567017 O\n",
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},
{
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"structure_string": "Ba1 Sr2 In2 O6\n1.0\n-2.095629 2.095629 10.508818\n2.095629 -2.095629 10.508818\n2.095629 2.095629 -10.508818\nBa Sr In O\n1 2 2 6\ndirect\n0.317224 0.317224 0.000000 Ba\n0.500866 0.500866 0.000000 Sr\n0.681918 0.681918 0.000000 Sr\n0.901127 0.901127 0.000000 In\n0.098078 0.098078 0.000000 In\n0.922674 0.422674 0.500000 O\n0.422674 0.922674 0.500000 O\n0.079314 0.579314 0.500000 O\n0.579314 0.079314 0.500000 O\n0.799358 0.799358 0.000000 O\n0.197453 0.197453 0.000000 O\n",
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"formula_full": "Ba1 Sr2 In2 O6",
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{
"id": "mp-1201177",
"created_at": "2022-09-04T14:40:25.883978Z",
"structure_string": "Ca2 B8 H40 N4\n1.0\n4.127921 -6.835340 0.000000\n4.127921 6.835340 0.000000\n0.000000 0.000000 8.397331\nCa B H N\n2 8 40 4\ndirect\n0.803481 0.803481 0.000000 Ca\n0.303481 0.303481 0.500000 Ca\n0.433823 0.014457 0.554027 B\n0.014457 0.433823 0.445973 B\n0.933823 0.514457 0.945973 B\n0.514457 0.933823 0.054027 B\n0.082849 0.066553 0.227355 B\n0.066553 0.082849 0.772645 B\n0.582849 0.566553 0.272645 B\n0.566553 0.582849 0.727355 B\n0.884326 0.576445 0.586162 H\n0.576445 0.884326 0.413838 H\n0.384326 0.076445 0.913838 H\n0.076445 0.384326 0.086162 H\n0.666322 0.944421 0.592209 H\n0.944421 0.666322 0.407791 H\n0.166322 0.444421 0.907791 H\n0.444421 0.166322 0.092209 H\n0.108781 0.720449 0.545877 H\n0.720449 0.108781 0.454123 H\n0.608781 0.220449 0.954123 H\n0.220449 0.608781 0.045877 H\n0.025989 0.351553 0.565468 H\n0.351553 0.025989 0.434532 H\n0.525989 0.851553 0.934532 H\n0.851553 0.525989 0.065468 H\n0.490837 0.158182 0.634578 H\n0.158182 0.490837 0.365422 H\n0.990837 0.658182 0.865422 H\n0.658182 0.990837 0.134578 H\n0.830392 0.379552 0.864796 H\n0.379552 0.830392 0.135204 H\n0.330392 0.879552 0.635204 H\n0.879552 0.330392 0.364796 H\n0.043471 0.030576 0.633413 H\n0.030576 0.043471 0.366587 H\n0.543471 0.530576 0.866587 H\n0.530576 0.543471 0.133413 H\n0.099485 0.971690 0.850910 H\n0.971690 0.099485 0.149090 H\n0.599485 0.471690 0.649090 H\n0.471690 0.599485 0.350910 H\n0.202467 0.241049 0.787178 H\n0.241049 0.202467 0.212822 H\n0.702467 0.741049 0.712822 H\n0.741049 0.702467 0.287178 H\n0.423206 0.587683 0.679492 H\n0.587683 0.423206 0.320508 H\n0.923206 0.087683 0.820508 H\n0.087683 0.923206 0.179492 H\n0.987419 0.611139 0.500474 N\n0.611139 0.987419 0.499526 N\n0.487419 0.111139 0.999526 N\n0.111139 0.487419 0.000474 N\n",
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"spacegroup": 41
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{
"id": "mp-1096660",
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"structure_string": "Sc1 Pd2 Au1\n1.0\n-4.887124 5.616933 7.936637\n4.887124 -5.616933 7.936637\n4.887124 5.616933 -7.936637\nSc Pd Au\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.229553 0.229553 Pd\n0.000000 0.770447 0.770447 Pd\n0.000000 0.500000 0.500000 Au\n",
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{
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"created_at": "2022-09-04T14:40:25.880734Z",
"structure_string": "La6 Mn2 Al2 S14\n1.0\n5.124084 -8.875173 0.000000\n5.124084 8.875173 0.000000\n0.000000 0.000000 6.031775\nLa Mn Al S\n6 2 2 14\ndirect\n0.139968 0.374705 0.234584 La\n0.860032 0.625295 0.734584 La\n0.625295 0.765263 0.234584 La\n0.234737 0.860032 0.234584 La\n0.765263 0.139968 0.734584 La\n0.374705 0.234737 0.734584 La\n0.000000 0.000000 0.994934 Mn\n0.000000 0.000000 0.494934 Mn\n0.333333 0.666667 0.654998 Al\n0.666667 0.333333 0.154998 Al\n0.333333 0.666667 0.024429 S\n0.666667 0.333333 0.524429 S\n0.088862 0.235542 0.758703 S\n0.911138 0.764458 0.258703 S\n0.764458 0.853320 0.758703 S\n0.146680 0.911138 0.758703 S\n0.853320 0.088862 0.258703 S\n0.235542 0.146680 0.258703 S\n0.418576 0.519901 0.509286 S\n0.581424 0.480099 0.009286 S\n0.480099 0.898675 0.509286 S\n0.101325 0.581424 0.509286 S\n0.898675 0.418576 0.009286 S\n0.519901 0.101325 0.009286 S\n",
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.027993 0.000000 0.000000\n0.457943 9.822033 0.000000\n0.230489 2.264624 9.857951\nLi Mn Co O\n9 2 5 16\ndirect\n0.999236 0.748521 0.878037 Li\n0.498614 0.497387 0.495040 Li\n0.002854 0.249696 0.128272 Li\n0.500384 0.001699 0.747528 Li\n0.500699 0.502619 0.004746 Li\n0.003062 0.249651 0.623681 Li\n0.500840 0.999202 0.251461 Li\n0.993528 0.751234 0.370039 Li\n0.999528 0.499589 0.250264 Li\n0.006925 0.997033 0.001139 Mn\n0.497507 0.750896 0.623973 Mn\n0.506388 0.250394 0.875081 Co\n0.003916 0.004757 0.496473 Co\n0.491448 0.738000 0.129951 Co\n0.995100 0.498506 0.751430 Co\n0.499946 0.260857 0.371207 Co\n0.474734 0.867679 0.954366 O\n0.961210 0.622405 0.570812 O\n0.496902 0.360214 0.205474 O\n0.015328 0.124168 0.822384 O\n0.966386 0.634129 0.068756 O\n0.506165 0.374061 0.699107 O\n0.966908 0.127374 0.323004 O\n0.510582 0.878689 0.446847 O\n0.483124 0.623229 0.801546 O\n0.027400 0.364916 0.432384 O\n0.538005 0.125824 0.052883 O\n0.034659 0.880026 0.677010 O\n0.996242 0.375349 0.929136 O\n0.495332 0.130144 0.544598 O\n0.025930 0.872561 0.177695 O\n0.501118 0.639193 0.295683 O\n",
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{
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{
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"structure_string": "Ca3 B3 P3 O15\n1.0\n3.349014 -5.800662 0.000000\n3.349014 5.800662 0.000000\n0.000000 0.000000 6.804280\nCa B P O\n3 3 3 15\ndirect\n0.000000 0.602073 0.166667 Ca\n0.602073 0.000000 0.833333 Ca\n0.397927 0.397927 0.500000 Ca\n0.898233 0.898233 0.500000 B\n0.000000 0.101767 0.166667 B\n0.101767 0.000000 0.833333 B\n0.000000 0.582430 0.666667 P\n0.582430 0.000000 0.333333 P\n0.417570 0.417570 0.000000 P\n0.000000 0.046574 0.666667 O\n0.953426 0.953426 0.000000 O\n0.046574 0.000000 0.333333 O\n0.464886 0.602908 0.849357 O\n0.397092 0.861979 0.182690 O\n0.138021 0.535114 0.516023 O\n0.348962 0.192246 0.872364 O\n0.807754 0.156716 0.205697 O\n0.843284 0.651038 0.539031 O\n0.156716 0.807754 0.794303 O\n0.651038 0.843284 0.460969 O\n0.192246 0.348962 0.127636 O\n0.602908 0.464886 0.150643 O\n0.535114 0.138021 0.483977 O\n0.861979 0.397092 0.817310 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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],
"chemical_system": "B-Ca-O-P",
"density": 3.0500190645132217,
"density_atomic": 0.09078300329407184,
"volume": 264.3666669878414,
"volume_molar": 6.633555336886777,
"formula_full": "Ca3 B3 P3 O15",
"formula_reduced": "CaBPO5",
"formula_anonymous": "ABCD5",
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -180.28051156,
"band_gap": 5.3231,
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"updated_at": "2021-11-28T01:34:54.631000Z",
"spacegroup": 152
},
{
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"created_at": "2022-09-04T14:40:25.875083Z",
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"elements": [
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],
"chemical_system": "As-O-Tl",
"density": 6.440709070488625,
"density_atomic": 0.04125882223332422,
"volume": 387.79584907969104,
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"formula_full": "Tl6 As2 O8",
"formula_reduced": "Tl3AsO4",
"formula_anonymous": "AB3C4",
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"updated_at": "2021-11-28T01:34:49.288000Z",
"spacegroup": 173
}
]
}