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{
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{
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{
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"structure_string": "Ni4 Br8 O48\n1.0\n9.554849 0.000000 0.000000\n0.000000 9.554849 0.000000\n0.000000 0.000000 9.554849\nNi Br O\n4 8 48\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.263490 0.263490 0.263490 Br\n0.736510 0.736510 0.736510 Br\n0.236510 0.736510 0.763490 Br\n0.736510 0.763490 0.236510 Br\n0.763490 0.263490 0.236510 Br\n0.263490 0.236510 0.763490 Br\n0.763490 0.236510 0.736510 Br\n0.236510 0.763490 0.263490 Br\n0.122822 0.344608 0.189039 O\n0.877178 0.655392 0.810961 O\n0.377178 0.655392 0.689039 O\n0.877178 0.844608 0.310961 O\n0.189039 0.122822 0.344608 O\n0.622822 0.344608 0.310961 O\n0.122822 0.155392 0.689039 O\n0.810961 0.877178 0.655392 O\n0.622822 0.155392 0.810961 O\n0.689039 0.377178 0.655392 O\n0.377178 0.844608 0.189039 O\n0.310961 0.622822 0.344608 O\n0.310961 0.877178 0.844608 O\n0.689039 0.122822 0.155392 O\n0.810961 0.622822 0.155392 O\n0.189039 0.377178 0.844608 O\n0.344608 0.189039 0.122822 O\n0.655392 0.810961 0.877178 O\n0.844608 0.310961 0.877178 O\n0.155392 0.689039 0.122822 O\n0.155392 0.810961 0.622822 O\n0.844608 0.189039 0.377178 O\n0.655392 0.689039 0.377178 O\n0.344608 0.310961 0.622822 O\n0.180156 0.449735 0.465923 O\n0.819844 0.550265 0.534077 O\n0.319844 0.550265 0.965923 O\n0.819844 0.949735 0.034077 O\n0.465923 0.180156 0.449735 O\n0.680156 0.449735 0.034077 O\n0.180156 0.050265 0.965923 O\n0.534077 0.819844 0.550265 O\n0.680156 0.050265 0.534077 O\n0.965923 0.319844 0.550265 O\n0.319844 0.949735 0.465923 O\n0.034077 0.680156 0.449735 O\n0.034077 0.819844 0.949735 O\n0.965923 0.180156 0.050265 O\n0.534077 0.680156 0.050265 O\n0.465923 0.319844 0.949735 O\n0.449735 0.465923 0.180156 O\n0.550265 0.534077 0.819844 O\n0.949735 0.034077 0.819844 O\n0.050265 0.965923 0.180156 O\n0.050265 0.534077 0.680156 O\n0.949735 0.465923 0.319844 O\n0.550265 0.965923 0.319844 O\n0.449735 0.034077 0.680156 O\n",
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{
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"created_at": "2022-09-04T14:40:33.682297Z",
"structure_string": "Nd4 H8 C8 Cl8 O36\n1.0\n-6.756366 0.000000 2.853557\n0.000000 -8.317751 0.000000\n6.410314 0.000000 12.814704\nNd H C Cl O\n4 8 8 8 36\ndirect\n0.750517 0.247098 0.594099 Nd\n0.749483 0.747098 0.905901 Nd\n0.249483 0.752902 0.405901 Nd\n0.250517 0.252902 0.094099 Nd\n0.851373 0.438227 0.415102 H\n0.648627 0.938227 0.084898 H\n0.148627 0.561773 0.584898 H\n0.351373 0.061773 0.915102 H\n0.639924 0.453297 0.417274 H\n0.860076 0.953297 0.082726 H\n0.360076 0.546703 0.582726 H\n0.139924 0.046703 0.917274 H\n0.657286 0.558027 0.710858 C\n0.842714 0.058027 0.789142 C\n0.342714 0.441973 0.289142 C\n0.157286 0.941973 0.210858 C\n0.870067 0.552641 0.717297 C\n0.629933 0.052641 0.782703 C\n0.129933 0.447359 0.282703 C\n0.370067 0.947359 0.217297 C\n0.811901 0.197583 0.273373 Cl\n0.688099 0.697583 0.226627 Cl\n0.188099 0.802417 0.726627 Cl\n0.311901 0.302417 0.773373 Cl\n0.750483 0.871748 0.500410 Cl\n0.749517 0.371748 0.999590 Cl\n0.249517 0.128252 0.499590 Cl\n0.250483 0.628252 0.000410 Cl\n0.717806 0.032067 0.458847 O\n0.782194 0.532067 0.041153 O\n0.282194 0.967933 0.541153 O\n0.217806 0.467933 0.958847 O\n0.778606 0.894461 0.601391 O\n0.721394 0.394461 0.898609 O\n0.221394 0.105539 0.398609 O\n0.278606 0.605539 0.101391 O\n0.945336 0.473309 0.655264 O\n0.554664 0.973309 0.844736 O\n0.054664 0.526691 0.344736 O\n0.445336 0.026691 0.155264 O\n0.911043 0.798217 0.463686 O\n0.588957 0.298217 0.036314 O\n0.088957 0.201783 0.536314 O\n0.411043 0.701783 0.963686 O\n0.579289 0.475180 0.644911 O\n0.920711 0.975180 0.855089 O\n0.420711 0.524820 0.355089 O\n0.079289 0.024820 0.144911 O\n0.582829 0.645219 0.768601 O\n0.917171 0.145219 0.731399 O\n0.417171 0.354781 0.231399 O\n0.082829 0.854781 0.268601 O\n0.750062 0.417706 0.455341 O\n0.749938 0.917706 0.044659 O\n0.249938 0.582294 0.544659 O\n0.250062 0.082294 0.955341 O\n0.945167 0.634320 0.784176 O\n0.554833 0.134320 0.715824 O\n0.054833 0.365680 0.215824 O\n0.445167 0.865680 0.284176 O\n0.593040 0.768329 0.478790 O\n0.906960 0.268329 0.021210 O\n0.406960 0.231671 0.521210 O\n0.093040 0.731671 0.978790 O\n",
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{
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{
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{
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"id": "mp-1227918",
"created_at": "2022-09-04T14:39:46.719685Z",
"structure_string": "Ca6 Eu12 B12 O42\n1.0\n-4.446144 -7.700948 0.000000\n4.446144 -7.700948 0.000000\n4.446144 2.566983 12.735779\nCa Eu B O\n6 12 12 42\ndirect\n0.607897 0.842757 0.416341 Ca\n0.259097 0.549347 0.416341 Ca\n0.965687 0.191556 0.416341 Ca\n0.607897 0.049347 0.916341 Ca\n0.965687 0.342757 0.916341 Ca\n0.259097 0.691556 0.916341 Ca\n0.782547 0.967765 0.255058 Eu\n0.222823 0.249688 0.255058 Eu\n0.504745 0.527490 0.255058 Eu\n0.782547 0.749688 0.755058 Eu\n0.504745 0.467765 0.755058 Eu\n0.222823 0.027490 0.755058 Eu\n0.389275 0.151985 0.580247 Eu\n0.732232 0.458741 0.580247 Eu\n0.038988 0.809027 0.580247 Eu\n0.389275 0.958741 0.080247 Eu\n0.038988 0.651985 0.080247 Eu\n0.732232 0.309027 0.080247 Eu\n0.235568 0.882216 0.353353 B\n0.235568 0.382216 0.853353 B\n0.764464 0.117768 0.646696 B\n0.764464 0.617768 0.146696 B\n0.621105 0.189448 0.431657 B\n0.621105 0.689448 0.931657 B\n0.378957 0.810522 0.568435 B\n0.378957 0.310522 0.068435 B\n0.074055 0.962972 0.111083 B\n0.074055 0.462972 0.611083 B\n0.927485 0.036258 0.891227 B\n0.927485 0.536258 0.391227 B\n0.746471 0.251685 0.246070 O\n0.497755 0.001844 0.246070 O\n0.247915 0.500400 0.246070 O\n0.746471 0.501844 0.746070 O\n0.247915 0.751685 0.746070 O\n0.497755 0.000400 0.746070 O\n0.225126 0.041650 0.357225 O\n0.398875 0.733224 0.357225 O\n0.090450 0.867900 0.357225 O\n0.225126 0.233224 0.857225 O\n0.090450 0.541650 0.857225 O\n0.398875 0.367900 0.857225 O\n0.774309 0.958449 0.642271 O\n0.600720 0.267242 0.642271 O\n0.909514 0.132038 0.642271 O\n0.774309 0.767242 0.142271 O\n0.909514 0.458449 0.142271 O\n0.600720 0.632038 0.142271 O\n0.081752 0.114739 0.108894 O\n0.223634 0.803508 0.108894 O\n0.912403 0.972858 0.108894 O\n0.081752 0.303508 0.608894 O\n0.912403 0.614739 0.608894 O\n0.223634 0.472858 0.608894 O\n0.917270 0.885416 0.893425 O\n0.778841 0.197314 0.893425 O\n0.090739 0.023845 0.893425 O\n0.917270 0.697314 0.393425 O\n0.090739 0.385416 0.393425 O\n0.778841 0.523845 0.393425 O\n0.609430 0.350507 0.430760 O\n0.781268 0.040063 0.430760 O\n0.470823 0.178670 0.430760 O\n0.609430 0.540063 0.930760 O\n0.470823 0.850507 0.930760 O\n0.781268 0.678670 0.930760 O\n0.387621 0.650370 0.568891 O\n0.219261 0.962009 0.568891 O\n0.530900 0.818730 0.568891 O\n0.387621 0.462009 0.068891 O\n0.530900 0.150370 0.068891 O\n0.219261 0.318730 0.068891 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Ca",
"Eu",
"B",
"O"
],
"chemical_system": "B-Ca-Eu-O",
"density": 5.456360826032669,
"density_atomic": 0.0825561195478298,
"volume": 872.1340149507148,
"volume_molar": 7.294602499468263,
"formula_full": "Ca6 Eu12 B12 O42",
"formula_reduced": "CaEu2B2O7",
"formula_anonymous": "AB2C2D7",
"energy": -649.2493414,
"energy_per_atom": -9.01735196388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -620.3953414,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.0000227,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.839000Z",
"spacegroup": 161
}
]
}