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{
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"structure_string": "Li5 Fe4 O8\n1.0\n5.806513 0.046803 0.033175\n2.915928 5.021468 0.033175\n2.915928 1.694332 4.727101\nLi Fe O\n5 4 8\ndirect\n0.964777 0.553519 0.964778 Li\n0.964777 0.964776 0.553523 Li\n0.128180 0.128180 0.128180 Li\n0.553521 0.964776 0.964778 Li\n0.487206 0.487205 0.487207 Li\n0.491018 0.986577 0.491020 Fe\n0.491018 0.491017 0.986579 Fe\n0.981117 0.981116 0.981119 Fe\n0.986578 0.491017 0.491020 Fe\n0.745111 0.745111 0.250151 O\n0.251990 0.251989 0.251990 O\n0.227053 0.227052 0.737250 O\n0.227053 0.737249 0.227054 O\n0.737249 0.227052 0.227054 O\n0.250150 0.745111 0.745112 O\n0.745111 0.250149 0.745112 O\n0.731781 0.731780 0.731783 O\n",
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{
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"structure_string": "Ba5 Sm8 Mn4 O21\n1.0\n5.517835 -0.000000 1.615078\n2.758918 9.839567 0.807538\n-0.005164 -0.000000 10.250893\nBa Sm Mn O\n5 8 4 21\ndirect\n0.862910 0.675821 0.598361 Ba\n0.461272 0.401639 0.675821 Ba\n0.137092 0.324179 0.401639 Ba\n0.538732 0.598361 0.324179 Ba\n0.000000 0.000000 0.000000 Ba\n0.589912 0.055220 0.764959 Sm\n0.249575 0.914944 0.585911 Sm\n0.645131 0.764960 0.944780 Sm\n0.410091 0.944781 0.235041 Sm\n0.750427 0.085057 0.414089 Sm\n0.164517 0.585910 0.085057 Sm\n0.354870 0.235041 0.055220 Sm\n0.835485 0.414089 0.914943 Sm\n0.041521 0.199159 0.717800 Mn\n0.759322 0.282199 0.199159 Mn\n0.240680 0.717801 0.800842 Mn\n0.958481 0.800841 0.282199 Mn\n0.968992 0.396821 0.665200 O\n0.031010 0.603179 0.334800 O\n0.093137 0.875351 0.407524 O\n0.365813 0.665200 0.603179 O\n0.500662 0.592477 0.875351 O\n0.968489 0.407524 0.124650 O\n0.376014 0.124649 0.592477 O\n0.906864 0.124649 0.592476 O\n0.499339 0.407524 0.124649 O\n0.031513 0.592477 0.875350 O\n0.623990 0.875351 0.407523 O\n0.936486 0.861373 0.772859 O\n0.709345 0.227141 0.861373 O\n0.797859 0.772860 0.138627 O\n0.570717 0.138627 0.227141 O\n0.063517 0.138627 0.227141 O\n0.290658 0.772860 0.138627 O\n0.202144 0.227141 0.861373 O\n0.429285 0.861373 0.772859 O\n0.500001 0.000000 0.000000 O\n0.634190 0.334801 0.396821 O\n",
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{
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"created_at": "2022-09-04T14:37:18.486019Z",
"updated_at": "2022-09-04T14:37:18.486042Z",
"structure_string": "In5 B4 Ir9\n1.0\n5.653745 0.000000 0.000000\n-2.826872 4.896286 -0.000000\n-0.000000 0.000000 10.400353\nIn B Ir\n5 4 9\ndirect\n0.000000 0.000000 0.000000 In\n0.666667 0.333333 0.500000 In\n0.000000 0.000000 0.656400 In\n0.000000 0.000000 0.343600 In\n0.333333 0.666668 0.500000 In\n0.666667 0.333333 0.853049 B\n0.333333 0.666668 0.146951 B\n0.666667 0.333333 0.146951 B\n0.333333 0.666668 0.853049 B\n0.475922 0.000000 0.000000 Ir\n0.000000 0.473032 0.275451 Ir\n0.473031 0.000000 0.724549 Ir\n0.473031 0.000000 0.275451 Ir\n0.000000 0.475922 0.000000 Ir\n0.526968 0.526969 0.724549 Ir\n0.000000 0.473032 0.724549 Ir\n0.524078 0.524078 0.000000 Ir\n0.526968 0.526969 0.275451 Ir\n",
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{
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"updated_at": "2022-09-04T14:36:51.541069Z",
"structure_string": "H12 C22 O8\n1.0\n6.922993 0.103923 3.636588\n2.806657 7.376357 0.518574\n0.048001 0.131666 7.886683\nH C O\n12 22 8\ndirect\n0.637021 0.087202 0.007574 H\n0.947002 0.937667 0.311417 H\n0.241417 0.172278 0.605889 H\n0.758582 0.827723 0.394110 H\n0.679381 0.517645 0.375518 H\n0.320619 0.482356 0.624481 H\n0.052998 0.062334 0.688582 H\n0.619875 0.195276 0.468365 H\n0.221890 0.006239 0.338674 H\n0.778110 0.993761 0.661326 H\n0.362979 0.912798 -0.007574 H\n0.380125 0.804725 0.531635 H\n0.320165 0.383168 0.217652 C\n0.098101 0.164212 0.727909 C\n0.901899 0.835789 0.272091 C\n0.991562 0.237523 0.050971 C\n0.008437 0.762478 0.949029 C\n0.860246 0.385456 0.992506 C\n0.139754 0.614544 0.007494 C\n0.925672 0.343831 0.803412 C\n0.074327 0.656169 0.196588 C\n0.679834 0.616833 0.782348 C\n0.599444 0.663598 0.988053 C\n0.310382 0.449616 0.903460 C\n0.689617 0.550384 0.096540 C\n0.569700 0.172831 0.922393 C\n0.400555 0.336402 0.011946 C\n0.647901 0.122272 0.728011 C\n0.352099 0.877728 0.271988 C\n0.430300 0.827170 0.077607 C\n0.441202 0.765865 0.378803 C\n0.390947 0.396513 0.707533 C\n0.609053 0.603487 0.292466 C\n0.558798 0.234136 0.621197 C\n0.867442 0.890542 0.107293 O\n0.382136 0.293163 0.323678 O\n0.617864 0.706838 0.676321 O\n0.153130 0.552645 0.304151 O\n0.846869 0.447356 0.695848 O\n0.007378 0.782130 0.794171 O\n0.992621 0.217871 0.205829 O\n0.132558 0.109459 0.892707 O\n",
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{
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"created_at": "2022-09-04T14:35:52.801674Z",
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"structure_string": "Rb8 Tc12 S26\n1.0\n9.658463 -0.070566 -0.824221\n-4.874681 8.338367 -0.824221\n0.018340 0.031697 14.011694\nRb Tc S\n8 12 26\ndirect\n0.696169 0.754413 0.336927 Rb\n0.626934 0.902069 0.617215 Rb\n0.097932 0.373067 0.882785 Rb\n0.373066 0.097932 0.382785 Rb\n0.902068 0.626933 0.117215 Rb\n0.754413 0.696169 0.836927 Rb\n0.303832 0.245587 0.663073 Rb\n0.245587 0.303832 0.163073 Rb\n0.317313 0.014509 0.978451 Tc\n0.398950 0.842466 0.075547 Tc\n0.682688 0.985491 0.021549 Tc\n0.014509 0.317313 0.478451 Tc\n0.426041 0.844788 0.891269 Tc\n0.155213 0.573959 0.608731 Tc\n0.573959 0.155212 0.108731 Tc\n0.844787 0.426041 0.391269 Tc\n0.842466 0.398950 0.575547 Tc\n0.601050 0.157534 0.924453 Tc\n0.985491 0.682688 0.521549 Tc\n0.157535 0.601050 0.424453 Tc\n0.303129 0.004093 0.148058 S\n0.503019 0.694974 0.991417 S\n0.305027 0.496982 0.508583 S\n0.639462 0.360538 0.250000 S\n0.004094 0.303129 0.648058 S\n0.360538 0.639462 0.750000 S\n0.254332 0.639179 0.177595 S\n0.360821 0.745668 0.322405 S\n0.745668 0.360821 0.822405 S\n0.639179 0.254332 0.677595 S\n0.923385 0.955951 0.054314 S\n0.044049 0.076615 0.445686 S\n0.076615 0.044049 0.945686 S\n0.955951 0.923385 0.554314 S\n0.645267 0.984722 0.188763 S\n0.015278 0.354734 0.311237 S\n0.354733 0.015278 0.811237 S\n0.984722 0.645267 0.688763 S\n0.833922 0.274884 0.050160 S\n0.725115 0.166077 0.449840 S\n0.166078 0.725116 0.949840 S\n0.274885 0.833923 0.550160 S\n0.496981 0.305027 0.008583 S\n0.694973 0.503018 0.491417 S\n0.696871 0.995907 0.851942 S\n0.995907 0.696871 0.351942 S\n",
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"structure_string": "Co4 B6 O13\n1.0\n6.115859 0.000000 -2.162283\n-3.057930 5.296490 -2.162283\n0.000000 0.000000 6.486848\nCo B O\n4 6 13\ndirect\n0.301910 0.301910 0.301910 Co\n0.000000 0.698091 0.000000 Co\n0.000000 0.000000 0.698091 Co\n0.698091 -0.000000 0.000000 Co\n0.500000 0.250000 0.750001 B\n0.500000 0.750000 0.250001 B\n0.250000 0.750000 0.500001 B\n0.750000 0.250000 0.500001 B\n0.250000 0.500000 0.750001 B\n0.750000 0.500000 0.250001 B\n0.555167 0.555167 0.280490 O\n0.000000 0.000000 0.000000 O\n0.719511 0.274677 0.274678 O\n0.274678 0.274677 0.719511 O\n0.555167 0.280489 0.555167 O\n0.280489 0.555167 0.555167 O\n0.444833 -0.000000 0.725323 O\n0.274678 0.719511 0.274678 O\n0.444833 0.725323 0.000001 O\n0.000000 0.725323 0.444834 O\n0.725323 0.444833 0.000001 O\n0.000000 0.444833 0.725323 O\n0.725323 -0.000000 0.444834 O\n",
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"structure_string": "Pr6 Cd4 Pd13\n1.0\n8.073179 -0.000000 -2.854300\n-4.036589 6.991577 -2.854300\n-0.000000 -0.000000 8.562899\nPr Cd Pd\n6 4 13\ndirect\n0.301851 0.000000 0.301851 Pr\n0.698149 0.000000 0.698149 Pr\n0.301851 0.301851 0.000000 Pr\n0.000000 0.698150 0.698149 Pr\n0.698149 0.698150 0.000000 Pr\n0.000000 0.301851 0.301851 Pr\n0.500000 0.000000 0.000000 Cd\n0.000000 0.500000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.500000 0.500000 0.500000 Cd\n0.659956 0.340044 0.000000 Pd\n0.319911 0.659956 0.659956 Pd\n0.340044 0.000000 0.659956 Pd\n0.680089 0.340044 0.340044 Pd\n0.340044 0.340044 0.680089 Pd\n0.659956 0.000000 0.340044 Pd\n0.659956 0.659956 0.319912 Pd\n0.659956 0.319912 0.659956 Pd\n0.340044 0.659956 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.000000 0.340044 0.659956 Pd\n0.340044 0.680089 0.340044 Pd\n0.000000 0.659956 0.340044 Pd\n",
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],
"chemical_system": "Al-Ca-O",
"density": 2.8594422687326237,
"density_atomic": 0.07470088175213573,
"volume": 307.8946253447995,
"volume_molar": 8.061672926408027,
"formula_full": "Ca4 Al6 O13",
"formula_reduced": "Ca4Al6O13",
"formula_anonymous": "A4B6C13",
"energy_above_hull": 2.0614649556521742,
"spacegroup": 217
},
{
"id": "jvasp-119620",
"created_at": "2022-09-04T14:38:51.961663Z",
"updated_at": "2022-09-04T14:38:51.961703Z",
"structure_string": "La6 Zn4 Pd13\n1.0\n7.970200 -0.000000 -2.817891\n-3.985100 6.902396 -2.817891\n-0.000000 -0.000000 8.453674\nLa Zn Pd\n6 4 13\ndirect\n0.695905 0.695905 0.000000 La\n0.304095 0.000000 0.304095 La\n0.000000 0.304096 0.304095 La\n0.304096 0.304096 0.000000 La\n0.695905 0.000000 0.695904 La\n0.000000 0.695905 0.695905 La\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.671295 0.342589 0.671295 Pd\n0.671295 0.671296 0.342590 Pd\n0.657411 0.328705 0.328705 Pd\n0.328705 0.000000 0.671295 Pd\n0.328705 0.671296 0.000000 Pd\n0.671295 0.000000 0.328705 Pd\n0.328705 0.657411 0.328705 Pd\n0.671295 0.328705 0.000000 Pd\n0.000000 0.671296 0.328705 Pd\n0.342589 0.671296 0.671295 Pd\n0.328705 0.328705 0.657411 Pd\n0.000000 0.328705 0.671295 Pd\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 23,
"nelements": 3,
"elements": [
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],
"chemical_system": "La-Pd-Zn",
"density": 8.849698670367383,
"density_atomic": 0.0494553464657294,
"volume": 465.0659967762655,
"volume_molar": 12.17692563163642,
"formula_full": "La6 Zn4 Pd13",
"formula_reduced": "La6Zn4Pd13",
"formula_anonymous": "A4B6C13",
"energy_above_hull": 1.4377124217391306,
"spacegroup": 229
},
{
"id": "jvasp-117179",
"created_at": "2022-09-04T14:38:49.684461Z",
"updated_at": "2022-09-04T14:38:49.684485Z",
"structure_string": "Rb6 Na4 Tl13\n1.0\n9.600564 -0.000000 -3.394312\n-4.800282 8.314333 -3.394312\n-0.000000 -0.000000 10.182936\nRb Na Tl\n6 4 13\ndirect\n0.830206 0.330207 0.500000 Rb\n0.169793 0.669793 0.500000 Rb\n0.330207 0.500000 0.830207 Rb\n0.669793 0.500000 0.169794 Rb\n0.500000 0.830206 0.330207 Rb\n0.500000 0.169793 0.669794 Rb\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.098527 0.857068 0.241457 Tl\n0.384389 0.142932 0.241457 Tl\n0.615611 0.857068 0.758543 Tl\n0.241457 0.098527 0.857069 Tl\n0.758542 0.901473 0.142932 Tl\n0.142932 0.241457 0.384389 Tl\n0.758542 0.615611 0.857069 Tl\n0.857068 0.241457 0.098527 Tl\n0.142932 0.758543 0.901474 Tl\n0.901473 0.142932 0.758543 Tl\n0.857068 0.758543 0.615611 Tl\n0.241457 0.384389 0.142932 Tl\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 23,
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"elements": [
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],
"chemical_system": "Na-Rb-Tl",
"density": 6.663500425640909,
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"volume": 812.8252305651482,
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"formula_full": "Rb6 Na4 Tl13",
"formula_reduced": "Rb6Na4Tl13",
"formula_anonymous": "A4B6C13",
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"spacegroup": 204
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]
}