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{
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{
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{
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"structure_string": "Li6 Cr10 O16\n1.0\n-5.255389 -1.571056 2.576891\n-5.312647 4.683039 -7.859126\n-3.558818 -4.188720 -2.634351\nLi Cr O\n6 10 16\ndirect\n0.250078 0.249994 0.999907 Li\n0.749789 0.750002 0.000203 Li\n0.002702 0.500544 0.998651 Li\n0.497354 0.999420 0.001322 Li\n0.499181 0.500527 0.501414 Li\n0.000788 0.999505 0.498606 Li\n0.249979 0.750000 0.500049 Cr\n0.750077 0.250007 0.999926 Cr\n0.499818 0.999486 0.503387 Cr\n0.000155 0.500492 0.496608 Cr\n0.250080 0.250002 0.499969 Cr\n0.749993 0.249999 0.499996 Cr\n0.995346 0.001904 0.998523 Cr\n0.504653 0.498100 0.001545 Cr\n0.249959 0.750004 0.000070 Cr\n0.749896 0.749988 0.499994 Cr\n0.885550 0.631386 0.260412 O\n0.387910 0.130920 0.262953 O\n0.112188 0.369106 0.736949 O\n0.614413 0.868604 0.739589 O\n0.630892 0.879910 0.267103 O\n0.138148 0.381445 0.263341 O\n0.390360 0.631359 0.766628 O\n0.885023 0.134295 0.758130 O\n0.154221 0.866863 0.732773 O\n0.653103 0.367338 0.733856 O\n0.847003 0.132675 0.265983 O\n0.345630 0.633232 0.267294 O\n0.615132 0.365708 0.241817 O\n0.109606 0.868631 0.233377 O\n0.362008 0.118551 0.736596 O\n0.868967 0.620005 0.733026 O\n",
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{
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{
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"structure_string": "Dy8 S12 O48\n1.0\n9.263182 0.000000 0.000000\n0.000000 9.484325 0.000000\n0.000000 0.000000 12.923973\nDy S O\n8 12 48\ndirect\n0.251956 0.465665 0.117311 Dy\n0.748044 0.534335 0.882689 Dy\n0.248044 0.965665 0.382689 Dy\n0.251956 0.034335 0.882689 Dy\n0.751956 0.034335 0.617311 Dy\n0.748044 0.965665 0.117311 Dy\n0.248044 0.534335 0.617311 Dy\n0.751956 0.465665 0.382689 Dy\n0.529572 0.250000 0.000000 S\n0.470428 0.750000 0.000000 S\n0.970428 0.750000 0.500000 S\n0.029572 0.250000 0.500000 S\n0.105476 0.118318 0.144111 S\n0.894524 0.881682 0.855889 S\n0.394524 0.618318 0.355889 S\n0.105476 0.381682 0.855889 S\n0.605476 0.381682 0.644111 S\n0.894524 0.618318 0.144111 S\n0.394524 0.881682 0.644111 S\n0.605476 0.118318 0.355889 S\n0.167515 0.080157 0.042617 O\n0.832485 0.919843 0.957383 O\n0.332485 0.580157 0.457383 O\n0.167515 0.419843 0.957383 O\n0.667515 0.419843 0.542617 O\n0.832485 0.580157 0.042617 O\n0.332485 0.919843 0.542617 O\n0.667515 0.080157 0.457383 O\n0.170141 0.027048 0.225104 O\n0.829859 0.972952 0.774896 O\n0.329859 0.527048 0.274896 O\n0.170141 0.472952 0.774896 O\n0.670141 0.472952 0.725104 O\n0.829859 0.527048 0.225104 O\n0.329859 0.972952 0.725104 O\n0.670141 0.027048 0.274896 O\n0.122355 0.146423 0.446191 O\n0.877645 0.853577 0.553809 O\n0.377645 0.646423 0.053809 O\n0.122355 0.353577 0.553809 O\n0.622355 0.353577 0.946191 O\n0.877645 0.646423 0.446191 O\n0.377645 0.853577 0.946191 O\n0.622355 0.146423 0.053809 O\n0.136594 0.268333 0.168290 O\n0.863406 0.731667 0.831710 O\n0.363406 0.768333 0.331710 O\n0.136594 0.231667 0.831710 O\n0.636594 0.231667 0.668290 O\n0.863406 0.768333 0.168290 O\n0.363406 0.731667 0.668290 O\n0.636594 0.268333 0.331710 O\n0.437731 0.322235 0.077527 O\n0.562269 0.677765 0.922473 O\n0.062269 0.822235 0.422473 O\n0.437731 0.177765 0.922473 O\n0.937731 0.177765 0.577527 O\n0.562269 0.822235 0.077527 O\n0.062269 0.677765 0.577527 O\n0.937731 0.322235 0.422473 O\n0.447011 0.097688 0.357651 O\n0.552989 0.902312 0.642349 O\n0.052989 0.597688 0.142349 O\n0.447011 0.402312 0.642349 O\n0.947011 0.402312 0.857651 O\n0.552989 0.597688 0.357651 O\n0.052989 0.902312 0.857651 O\n0.947011 0.097688 0.142349 O\n",
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{
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"created_at": "2022-09-04T14:43:40.306167Z",
"structure_string": "Bi4 B4 O12\n1.0\n5.111149 0.000000 0.000000\n0.000000 6.651645 0.000000\n0.000000 2.845082 7.968308\nBi B O\n4 4 12\ndirect\n0.735535 0.744602 0.377716 Bi\n0.235535 0.255398 0.122284 Bi\n0.264465 0.255398 0.622284 Bi\n0.764465 0.744602 0.877716 Bi\n0.756071 0.217037 0.386491 B\n0.256071 0.782963 0.113509 B\n0.243929 0.782963 0.613509 B\n0.743929 0.217037 0.886491 B\n0.474844 0.241347 0.863049 O\n0.974844 0.758653 0.636951 O\n0.525156 0.758653 0.136951 O\n0.025156 0.241347 0.363049 O\n0.886714 0.081440 0.825670 O\n0.386714 0.918560 0.674330 O\n0.113286 0.918560 0.174330 O\n0.613286 0.081440 0.325670 O\n0.867528 0.340413 0.967272 O\n0.367528 0.659587 0.532728 O\n0.132472 0.659587 0.032728 O\n0.632472 0.340413 0.467272 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-O",
"density": 6.565821599863407,
"density_atomic": 0.07382717979542543,
"volume": 270.9029392077532,
"volume_molar": 8.157078161034063,
"formula_full": "Bi4 B4 O12",
"formula_reduced": "BiBO3",
"formula_anonymous": "ABC3",
"energy": -147.46257138,
"energy_per_atom": -7.373128569,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.21857138,
"band_gap": 3.0096,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.490000Z",
"spacegroup": 14
},
{
"id": "mp-1219026",
"created_at": "2022-09-04T14:43:40.456703Z",
"structure_string": "Sm1 Y1 Fe17\n1.0\n-4.259284 2.459099 4.135655\n0.000000 -4.918198 4.135655\n4.259284 2.459099 4.135655\nSm Y Fe\n1 1 17\ndirect\n0.657767 0.657767 0.657767 Sm\n0.341464 0.341464 0.341464 Y\n0.000381 0.499694 0.000381 Fe\n0.499694 0.000381 0.000381 Fe\n0.000381 0.000381 0.499694 Fe\n0.708527 0.000528 0.291046 Fe\n0.000528 0.291046 0.708527 Fe\n0.291046 0.708527 0.000528 Fe\n0.000528 0.708527 0.291046 Fe\n0.708527 0.291046 0.000528 Fe\n0.291046 0.000528 0.708527 Fe\n0.903054 0.903054 0.903054 Fe\n0.097440 0.097440 0.097440 Fe\n0.343302 0.845759 0.343302 Fe\n0.845759 0.343302 0.343302 Fe\n0.343302 0.343302 0.845759 Fe\n0.656245 0.154764 0.656245 Fe\n0.154764 0.656245 0.656245 Fe\n0.656245 0.656245 0.154764 Fe\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Sm",
"Y",
"Fe"
],
"chemical_system": "Fe-Sm-Y",
"density": 7.594303169927137,
"density_atomic": 0.0731047230437593,
"volume": 259.90112825715664,
"volume_molar": 8.237690410775846,
"formula_full": "Sm1 Y1 Fe17",
"formula_reduced": "SmYFe17",
"formula_anonymous": "ABC17",
"energy": -155.01016775,
"energy_per_atom": -8.158429881578947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.01016775,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.4698733,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.286000Z",
"spacegroup": 160
}
]
}