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"structure_string": "Ba2 Ca1 B6 O12\n1.0\n6.204879 -0.043225 3.558298\n2.041001 5.859753 3.558298\n-0.061279 -0.043225 7.152499\nBa Ca B O\n2 1 6 12\ndirect\n0.210605 0.210604 0.210605 Ba\n0.789395 0.789393 0.789396 Ba\n0.000000 0.000000 0.000000 Ca\n0.631357 0.756551 0.366381 B\n0.366380 0.631355 0.756554 B\n0.368644 0.243446 0.633620 B\n0.633620 0.368643 0.243448 B\n0.243447 0.633619 0.368644 B\n0.756553 0.366379 0.631357 B\n0.202979 0.457225 0.578474 O\n0.578474 0.202978 0.457226 O\n0.457226 0.578472 0.202979 O\n0.542775 0.421525 0.797022 O\n0.421527 0.797020 0.542775 O\n0.797022 0.542773 0.421528 O\n0.336786 0.086447 0.837578 O\n0.837578 0.336785 0.086449 O\n0.663215 0.913551 0.162423 O\n0.162423 0.663213 0.913553 O\n0.913552 0.162421 0.663215 O\n0.086448 0.837577 0.336786 O\n",
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{
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"created_at": "2022-09-04T14:38:40.055469Z",
"updated_at": "2022-09-04T14:38:40.055495Z",
"structure_string": "Er2 Fe17 C2\n1.0\n6.318620 -0.010869 0.729425\n0.704459 6.279237 0.729425\n0.008085 0.007216 6.417162\nEr Fe C\n2 17 2\ndirect\n0.347412 0.347413 0.333868 Er\n0.652587 0.652588 0.666133 Er\n0.500000 -0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n-0.000000 0.000000 0.500000 Fe\n0.848863 0.345908 0.341579 Fe\n0.345907 0.848864 0.341579 Fe\n0.346644 0.346646 0.854297 Fe\n0.151136 0.654093 0.658422 Fe\n0.654092 0.151138 0.658422 Fe\n0.653355 0.653355 0.145704 Fe\n0.283790 0.716211 0.000001 Fe\n0.001953 0.283620 0.716407 Fe\n0.716380 -0.001953 0.283593 Fe\n-0.001954 0.716381 0.283593 Fe\n0.283619 0.001954 0.716407 Fe\n0.716210 0.283790 0.000001 Fe\n0.902831 0.902833 0.903916 Fe\n0.097168 0.097168 0.096085 Fe\n0.500000 0.000000 0.500000 C\n-0.000000 0.500001 0.500000 C\n",
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"structure_string": "Ho2 As7 Rh12\n1.0\n9.980064 0.000000 0.000000\n-4.990032 8.642989 0.000000\n-0.000000 -0.000000 3.916237\nHo As Rh\n2 7 12\ndirect\n0.333333 0.666667 0.246872 Ho\n0.666666 0.333333 0.753129 Ho\n0.000000 0.000000 0.500000 As\n0.406127 0.118803 0.250486 As\n0.712676 0.593873 0.250486 As\n0.881197 0.287324 0.250486 As\n0.593873 0.881197 0.749514 As\n0.287324 0.406127 0.749514 As\n0.118803 0.712676 0.749514 As\n0.850854 0.114414 0.755208 Rh\n0.114414 0.263559 0.244793 Rh\n0.736441 0.850854 0.244793 Rh\n0.149146 0.885586 0.244793 Rh\n0.381708 0.932551 0.749468 Rh\n0.932550 0.550842 0.250533 Rh\n0.550842 0.618292 0.749468 Rh\n0.618291 0.067449 0.250533 Rh\n0.263559 0.149146 0.755208 Rh\n0.449158 0.381708 0.250533 Rh\n0.067450 0.449158 0.749468 Rh\n0.885586 0.736441 0.755208 Rh\n",
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{
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"created_at": "2022-09-04T14:38:33.084821Z",
"updated_at": "2022-09-04T14:38:33.084837Z",
"structure_string": "Na6 Os3 O12\n1.0\n9.541430 -0.000000 0.000000\n-4.770715 8.263121 0.000000\n-0.000000 -0.000000 3.187716\nNa Os O\n6 3 12\ndirect\n0.000000 0.000000 0.000000 Na\n0.666667 0.333333 0.500001 Na\n0.333334 0.666667 0.500001 Na\n0.305505 0.305504 0.500001 Na\n0.694496 0.000000 0.500001 Na\n0.000000 0.694496 0.500001 Na\n0.670794 0.670794 -0.000000 Os\n0.329206 0.000000 -0.000000 Os\n0.000000 0.329206 -0.000000 Os\n0.785345 0.565928 -0.000000 O\n0.219417 0.434072 -0.000000 O\n0.214656 0.780583 -0.000000 O\n0.565928 0.785344 -0.000000 O\n0.000000 0.457730 0.500001 O\n0.191779 0.000000 0.500001 O\n0.542270 0.542270 0.500001 O\n0.000000 0.191779 0.500001 O\n0.780584 0.214656 -0.000000 O\n0.808221 0.808221 0.500001 O\n0.457730 0.000000 0.500001 O\n0.434072 0.219416 -0.000000 O\n",
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{
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"created_at": "2022-09-04T14:38:43.068332Z",
"updated_at": "2022-09-04T14:38:43.068354Z",
"structure_string": "Rb1 Ba3 Ga5 Se10 Cl2\n1.0\n7.843422 0.032790 -3.741626\n-1.846536 7.668806 -3.814266\n0.069311 -0.009561 9.957348\nRb Ba Ga Se Cl\n1 3 5 10 2\ndirect\n0.489089 0.353154 0.229889 Rb\n0.748483 0.874474 0.230277 Ba\n0.119556 0.508933 0.773511 Ba\n0.637312 0.236647 0.770061 Ba\n0.006897 0.002218 0.001125 Ga\n0.071103 0.474519 0.337635 Ga\n0.257759 0.852709 0.320859 Ga\n0.145177 0.935491 0.670294 Ga\n0.527747 0.735222 0.664808 Ga\n0.443387 0.953526 0.858097 Se\n0.045579 0.576068 0.139657 Se\n0.807733 0.716454 0.855468 Se\n0.042330 0.144887 0.851196 Se\n0.289440 0.936358 0.131079 Se\n0.167835 0.075379 0.511766 Se\n0.550811 0.823093 0.470438 Se\n0.931739 0.658583 0.496444 Se\n0.346778 0.447833 0.529011 Se\n0.865321 0.192778 0.153377 Se\n0.500311 0.507524 0.992881 Cl\n0.755605 0.244156 0.512123 Cl\n",
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"structure_string": "La2 Mn3 Cu9 P7\n1.0\n9.569359 0.000000 0.000000\n-4.784679 8.287308 0.000000\n0.000000 -0.000000 3.900800\nLa Mn Cu P\n2 3 9 7\ndirect\n0.666667 0.333333 -0.000000 La\n0.333333 0.666667 0.500000 La\n0.084055 0.876378 0.500000 Mn\n0.792322 0.915945 0.500000 Mn\n0.123623 0.207678 0.500000 Mn\n0.956291 0.376383 0.500000 Cu\n0.623617 0.579908 0.500000 Cu\n0.420092 0.043709 0.500000 Cu\n0.841358 0.723788 -0.000000 Cu\n0.882430 0.158642 -0.000000 Cu\n0.370266 0.421713 -0.000000 Cu\n0.578287 0.948553 -0.000000 Cu\n0.051447 0.629734 -0.000000 Cu\n0.276212 0.117570 -0.000000 Cu\n0.702972 0.111290 0.500000 P\n0.294034 0.883241 -0.000000 P\n0.589207 0.705966 -0.000000 P\n0.116759 0.410794 -0.000000 P\n0.408318 0.297028 0.500000 P\n0.888710 0.591682 0.500000 P\n0.000000 0.000000 0.000000 P\n",
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"structure_string": "Rb3 Ca3 C3 O9 F3\n1.0\n9.206186 0.000000 0.000000\n-4.603093 7.972855 0.000000\n0.000000 0.000000 4.443823\nRb Ca C O F\n3 3 3 9 3\ndirect\n-0.000003 0.718495 0.000000 Rb\n0.281500 0.281505 0.000000 Rb\n0.718490 0.000000 0.000000 Rb\n0.612641 0.612646 0.500000 Ca\n0.387350 0.000000 0.500000 Ca\n-0.000006 0.387352 0.500000 Ca\n0.333328 0.666665 0.500000 C\n-0.000005 0.000000 0.500000 C\n0.666665 0.333334 0.500000 C\n0.795042 0.484522 0.500000 O\n0.515476 0.310527 0.500000 O\n0.689467 0.204952 0.500000 O\n0.310518 0.515476 0.500000 O\n0.140475 0.000000 0.500000 O\n0.484515 0.795047 0.500000 O\n-0.000001 0.140481 0.500000 O\n0.859518 0.859518 0.500000 O\n0.204949 0.689473 0.500000 O\n0.385212 0.000000 0.000000 F\n0.614777 0.614787 0.000000 F\n0.999990 0.385212 0.000000 F\n",
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"created_at": "2022-09-04T14:38:32.660546Z",
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"structure_string": "Sr3 Ce1 P1 C3 O13\n1.0\n6.504654 -0.012058 -1.144058\n-1.360796 6.360731 -1.144058\n-0.009771 -0.012058 6.604491\nSr Ce P C O\n3 1 1 3 13\ndirect\n0.526118 0.526119 0.077348 Sr\n0.526119 0.077348 0.526119 Sr\n0.077348 0.526119 0.526119 Sr\n0.001246 0.001246 0.001246 Ce\n0.577313 0.577313 0.577313 P\n0.067713 0.566952 0.067714 C\n0.067714 0.067714 0.566952 C\n0.566951 0.067714 0.067714 C\n0.161367 0.940504 0.659014 O\n0.659014 0.161368 0.940504 O\n0.111421 0.394514 0.111422 O\n0.435470 0.435470 0.684171 O\n0.940503 0.659015 0.161367 O\n0.111422 0.111422 0.394514 O\n0.743496 0.743496 0.743496 O\n0.435470 0.684171 0.435470 O\n0.684170 0.435470 0.435470 O\n0.940503 0.161368 0.659014 O\n0.161368 0.659015 0.940504 O\n0.659014 0.940504 0.161367 O\n0.394514 0.111422 0.111422 O\n",
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"created_at": "2022-09-04T14:38:33.954529Z",
"updated_at": "2022-09-04T14:38:33.954551Z",
"structure_string": "Ba1 V2 P4 O14\n1.0\n6.211212 0.015874 0.002258\n-1.725002 6.053660 0.014321\n-1.574678 -1.343510 7.607859\nBa V P O\n1 2 4 14\ndirect\n0.000000 0.000000 0.000000 Ba\n0.378694 0.695191 0.225943 V\n0.621305 0.304809 0.774057 V\n0.180342 0.464293 0.805291 P\n0.481149 0.247845 0.335693 P\n0.819657 0.535707 0.194710 P\n0.518851 0.752154 0.664307 P\n0.328957 0.307115 0.844476 O\n0.258688 0.598830 0.654236 O\n0.532991 0.769809 0.477399 O\n0.671042 0.692884 0.155524 O\n0.685173 0.635055 0.758724 O\n0.467009 0.230191 0.522602 O\n0.932069 0.318831 0.732296 O\n0.565430 0.976087 0.783349 O\n0.067930 0.681169 0.267705 O\n0.213760 0.642769 0.964731 O\n0.434569 0.023912 0.216651 O\n0.786239 0.357230 0.035269 O\n0.741311 0.401170 0.345764 O\n0.314827 0.364945 0.241276 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ba",
"V",
"P",
"O"
],
"chemical_system": "Ba-O-P-V",
"density": 3.403802935568864,
"density_atomic": 0.07332043028322545,
"volume": 286.4140311081135,
"volume_molar": 8.21345529034323,
"formula_full": "Ba1 V2 P4 O14",
"formula_reduced": "BaV2(P2O7)2",
"formula_anonymous": "AB2C4D14",
"energy_above_hull": 3.148754065238095,
"spacegroup": 2
}
]
}