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{
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{
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{
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"structure_string": "Li12 Mn1 Ni3 P4 C4 O28\n1.0\n6.461791 0.000000 0.000000\n0.000000 8.373877 0.000000\n0.000000 0.826726 9.945979\nLi Mn Ni P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.900834 0.617458 Li\n0.000000 0.907597 0.118606 Li\n0.228698 0.723296 0.876318 Li\n0.771302 0.723296 0.876318 Li\n0.228745 0.725110 0.377229 Li\n0.771255 0.725110 0.377229 Li\n0.728315 0.276929 0.625670 Li\n0.271685 0.276929 0.625670 Li\n0.727681 0.275533 0.121138 Li\n0.272319 0.275533 0.121138 Li\n0.500000 0.097108 0.882553 Li\n0.500000 0.097570 0.383433 Li\n0.000000 0.340714 0.388757 Mn\n0.500000 0.667430 0.604423 Ni\n0.500000 0.668076 0.102835 Ni\n0.000000 0.333097 0.897124 Ni\n0.000000 0.585222 0.643178 P\n0.000000 0.590131 0.135436 P\n0.500000 0.415485 0.861012 P\n0.500000 0.414871 0.361809 P\n0.500000 0.960187 0.648602 C\n0.500000 0.960517 0.148359 C\n0.000000 0.040148 0.851011 C\n0.000000 0.030990 0.351000 C\n0.500000 0.923470 0.524984 O\n0.000000 0.893002 0.820370 O\n0.500000 0.924460 0.024680 O\n0.500000 0.843186 0.742997 O\n0.000000 0.882961 0.321359 O\n0.500000 0.842939 0.242409 O\n0.186717 0.689598 0.590595 O\n0.813283 0.689598 0.590595 O\n0.187485 0.692494 0.082699 O\n0.812515 0.692494 0.082699 O\n0.500000 0.582231 0.915730 O\n0.000000 0.564229 0.800373 O\n0.500000 0.581656 0.416788 O\n0.000000 0.573712 0.292034 O\n0.500000 0.438812 0.704191 O\n0.000000 0.417457 0.590602 O\n0.500000 0.438924 0.204888 O\n0.000000 0.418577 0.087796 O\n0.313302 0.309809 0.911932 O\n0.686698 0.309809 0.911932 O\n0.684546 0.308462 0.413062 O\n0.315454 0.308462 0.413062 O\n0.000000 0.157349 0.756824 O\n0.500000 0.107505 0.679535 O\n0.000000 0.144347 0.253386 O\n0.000000 0.077370 0.974542 O\n0.500000 0.107715 0.179640 O\n0.000000 0.067659 0.473994 O\n",
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{
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"structure_string": "Sr10 Fe4 Co1 Mo5 O30\n1.0\n7.977631 0.000000 0.000000\n-3.978595 -8.886895 0.000000\n-3.982333 0.171073 -9.001523\nSr Fe Co Mo O\n10 4 1 5 30\ndirect\n0.051353 0.397375 0.199380 Sr\n0.545826 0.396966 0.199739 Sr\n0.244188 0.999325 0.999284 Sr\n0.755812 0.000675 0.000716 Sr\n0.454174 0.603034 0.800261 Sr\n0.948647 0.602625 0.800620 Sr\n0.647418 0.195900 0.598223 Sr\n0.146560 0.195156 0.598895 Sr\n0.853440 0.804844 0.401105 Sr\n0.352582 0.804100 0.401777 Sr\n0.699683 0.097364 0.301341 Fe\n0.900789 0.699551 0.102839 Fe\n0.099211 0.300449 0.897161 Fe\n0.300317 0.902636 0.698659 Fe\n0.500000 0.500000 0.500000 Co\n0.200087 0.100928 0.297625 Mo\n0.399152 0.697670 0.099173 Mo\n0.600848 0.302330 0.900827 Mo\n0.799913 0.899072 0.702375 Mo\n0.000000 0.500000 0.500000 Mo\n0.925955 0.073256 0.284554 O\n0.088429 0.905802 0.206035 O\n0.511208 0.896990 0.195316 O\n0.139581 0.673147 0.086852 O\n0.448022 0.604714 0.291947 O\n0.661065 0.727324 0.113824 O\n0.288208 0.507220 0.001142 O\n0.148967 0.199712 0.101226 O\n0.711792 0.492780 0.998858 O\n0.338935 0.272676 0.886176 O\n0.648991 0.201994 0.095879 O\n0.860419 0.326853 0.913148 O\n0.488792 0.103010 0.804684 O\n0.351009 0.798006 0.904121 O\n0.911571 0.094198 0.793965 O\n0.525540 0.870432 0.687322 O\n0.851033 0.800288 0.898774 O\n0.074045 0.926744 0.715446 O\n0.687847 0.707217 0.602434 O\n0.551978 0.395286 0.708053 O\n0.112986 0.695639 0.599650 O\n0.737615 0.473079 0.486581 O\n0.047573 0.403824 0.691153 O\n0.262385 0.526921 0.513419 O\n0.887014 0.304361 0.400350 O\n0.749308 0.000419 0.498225 O\n0.312153 0.292783 0.397566 O\n0.250692 0.999581 0.501775 O\n0.474460 0.129568 0.312678 O\n0.952427 0.596176 0.308847 O\n",
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"id": "mp-776378",
"created_at": "2022-09-04T14:44:01.526715Z",
"structure_string": "Li9 Cu9 B9 O27\n1.0\n-3.142185 0.000000 0.000000\n-0.080806 -14.068689 0.000000\n0.346426 6.982248 12.221787\nLi Cu B O\n9 9 9 27\ndirect\n0.484118 0.902180 0.778219 Li\n0.515720 0.891408 0.452584 Li\n0.443803 0.547316 0.438994 Li\n0.493613 0.876674 0.097241 Li\n0.547727 0.562095 0.109883 Li\n0.498016 0.552211 0.801974 Li\n0.512160 0.221342 0.124926 Li\n0.509733 0.198788 0.750557 Li\n0.497020 0.250842 0.448556 Li\n0.936149 0.755319 0.543900 Cu\n0.990663 0.793535 0.246332 Cu\n0.003969 0.785137 0.882887 Cu\n0.060208 0.453484 0.208931 Cu\n0.031476 0.419979 0.886900 Cu\n0.960193 0.467464 0.581451 Cu\n0.032433 0.118504 0.902289 Cu\n0.031907 0.116742 0.535673 Cu\n0.972251 0.099501 0.217714 Cu\n0.003096 0.993390 0.658984 B\n0.001674 0.666852 0.333971 B\n0.010315 0.666712 0.008390 B\n0.986102 0.342153 0.334763 B\n0.467986 0.669582 0.676963 B\n0.536659 0.322789 0.992020 B\n0.998951 0.333628 0.666763 B\n0.991872 0.000069 0.000186 B\n0.491251 0.009209 0.331263 B\n0.985760 0.971993 0.890923 O\n0.038788 0.990155 0.559018 O\n0.912434 0.899943 0.664667 O\n0.446835 0.682442 0.586394 O\n0.489106 0.905839 0.318130 O\n0.001488 0.779168 0.379326 O\n0.943182 0.622699 0.400764 O\n0.970494 0.918370 0.027700 O\n0.938371 0.442031 0.429506 O\n0.921745 0.765684 0.100293 O\n0.059925 0.600008 0.223725 O\n0.096859 0.334589 0.236271 O\n0.057525 0.662444 0.908542 O\n0.047309 0.570234 0.012628 O\n0.481388 0.759696 0.782218 O\n0.547470 0.412496 0.095562 O\n0.529851 0.336062 0.899909 O\n0.476927 0.564496 0.664469 O\n0.021065 0.108685 0.081016 O\n0.531099 0.217004 0.977058 O\n0.986741 0.438440 0.756224 O\n0.021110 0.318072 0.562202 O\n0.989618 0.243948 0.682495 O\n0.055269 0.093359 0.754453 O\n0.927837 0.246824 0.339299 O\n0.503563 0.100629 0.435689 O\n0.483359 0.023319 0.239648 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Li",
"Cu",
"B",
"O"
],
"chemical_system": "B-Cu-Li-O",
"density": 3.57649215791479,
"density_atomic": 0.09994789889931244,
"volume": 540.2814926044581,
"volume_molar": 6.025279997198048,
"formula_full": "Li9 Cu9 B9 O27",
"formula_reduced": "LiCuBO3",
"formula_anonymous": "ABCD3",
"energy": -357.36909665,
"energy_per_atom": -6.61794623425926,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.82009665,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7748761,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.606000Z",
"spacegroup": 1
}
]
}