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{
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{
"id": "mp-680226",
"created_at": "2022-09-04T14:39:40.026235Z",
"structure_string": "Ba24 Ga48 O96\n1.0\n9.437412 -16.346076 0.000000\n9.437412 16.346076 0.000000\n0.000000 0.000000 8.798552\nBa Ga O\n24 48 96\ndirect\n0.000000 0.000000 0.198515 Ba\n0.333333 0.666667 0.646346 Ba\n0.000000 0.000000 0.698515 Ba\n0.999706 0.485218 0.677651 Ba\n0.837927 0.169637 0.668819 Ba\n0.191651 0.857957 0.666984 Ba\n0.808349 0.142043 0.166984 Ba\n0.331710 0.162073 0.668819 Ba\n0.162073 0.830363 0.168819 Ba\n0.830363 0.668290 0.668819 Ba\n0.333333 0.666667 0.146917 Ba\n0.857957 0.666306 0.166984 Ba\n0.169637 0.331710 0.168819 Ba\n0.333694 0.191651 0.166984 Ba\n0.485512 0.000294 0.677651 Ba\n0.142043 0.333694 0.666984 Ba\n0.668290 0.837927 0.168819 Ba\n0.666667 0.333333 0.646917 Ba\n0.514782 0.514488 0.677651 Ba\n0.666306 0.808349 0.666984 Ba\n0.000294 0.514782 0.177651 Ba\n0.666667 0.333333 0.146346 Ba\n0.485218 0.485512 0.177651 Ba\n0.514488 0.999706 0.177651 Ba\n0.845517 0.834678 0.976204 Ga\n0.827644 0.327947 0.367365 Ga\n0.173361 0.011700 0.370551 Ga\n0.672053 0.499697 0.367365 Ga\n0.000191 0.671749 0.457316 Ga\n0.338304 0.834795 0.970222 Ga\n0.321880 0.493619 0.473387 Ga\n0.000019 0.662227 0.867674 Ga\n0.165322 0.010839 0.976204 Ga\n0.834473 0.489263 0.866821 Ga\n0.328251 0.328441 0.457316 Ga\n0.826639 0.988300 0.870551 Ga\n0.171739 0.678120 0.473387 Ga\n0.345210 0.834473 0.366821 Ga\n0.161662 0.173361 0.870551 Ga\n0.499697 0.827644 0.867365 Ga\n0.662208 0.999981 0.867674 Ga\n0.493619 0.171739 0.973387 Ga\n0.828261 0.321880 0.973387 Ga\n0.165205 0.503509 0.970222 Ga\n0.165527 0.510737 0.366821 Ga\n0.661696 0.165205 0.470222 Ga\n0.654790 0.165527 0.866821 Ga\n0.506381 0.828261 0.473387 Ga\n0.503509 0.338304 0.470222 Ga\n0.999981 0.337773 0.367674 Ga\n0.328441 0.000191 0.957316 Ga\n0.011700 0.838338 0.870551 Ga\n0.154483 0.165322 0.476204 Ga\n0.010839 0.845517 0.476204 Ga\n0.500303 0.172356 0.367365 Ga\n0.496491 0.661696 0.970222 Ga\n0.327947 0.500303 0.867365 Ga\n0.989161 0.154483 0.976204 Ga\n0.678120 0.506381 0.973387 Ga\n0.838338 0.826639 0.370551 Ga\n0.671749 0.671559 0.957316 Ga\n0.999809 0.328251 0.957316 Ga\n0.834795 0.496491 0.470222 Ga\n0.510737 0.345210 0.866821 Ga\n0.988300 0.161662 0.370551 Ga\n0.489263 0.654790 0.366821 Ga\n0.337792 0.000019 0.367674 Ga\n0.172356 0.672053 0.867365 Ga\n0.834678 0.989161 0.476204 Ga\n0.671559 0.999809 0.457316 Ga\n0.337773 0.337792 0.867674 Ga\n0.662227 0.662208 0.367674 Ga\n0.209498 0.108044 0.866849 O\n0.894672 0.286782 0.880261 O\n0.218332 0.604695 0.872993 O\n0.444218 0.880068 0.475143 O\n0.333743 0.990050 0.161556 O\n0.392110 0.105328 0.880261 O\n0.105328 0.713218 0.380261 O\n0.386363 0.781668 0.872993 O\n0.395305 0.613637 0.872993 O\n0.448890 0.060603 0.420516 O\n0.708365 0.109634 0.930449 O\n0.553330 0.275182 0.884567 O\n0.101454 0.209498 0.366849 O\n0.523914 0.806028 0.672353 O\n0.570918 0.641286 0.864494 O\n0.717886 0.523914 0.172353 O\n0.721852 0.446670 0.884567 O\n0.468118 0.616983 0.165936 O\n0.060603 0.611713 0.920516 O\n0.383017 0.851134 0.165936 O\n0.891956 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0.990768 O\n0.275182 0.721852 0.384567 O\n0.052515 0.865798 0.673552 O\n0.813283 0.947485 0.673552 O\n0.724881 0.959401 0.957751 O\n0.898546 0.790502 0.866849 O\n0.598731 0.708365 0.430449 O\n0.604695 0.386363 0.372993 O\n0.764288 0.538447 0.490768 O\n0.774158 0.235712 0.490768 O\n0.656307 0.666257 0.161556 O\n0.235712 0.461553 0.990768 O\n0.461553 0.225842 0.490768 O\n0.641286 0.070368 0.364494 O\n0.947485 0.134202 0.173552 O\n0.401269 0.291635 0.930449 O\n0.880068 0.435850 0.975143 O\n0.959401 0.234520 0.457751 O\n0.040599 0.765480 0.957751 O\n0.990050 0.656307 0.661556 O\n0.193972 0.717886 0.672353 O\n0.607890 0.894672 0.380261 O\n0.045816 0.263048 0.909580 O\n0.148866 0.531882 0.165936 O\n0.765480 0.724881 0.457751 O\n0.291635 0.890366 0.430449 O\n0.555782 0.119932 0.975143 O\n0.108044 0.898546 0.366849 O\n0.564150 0.444218 0.975143 O\n0.613637 0.218332 0.372993 O\n0.939801 0.886884 0.464977 O\n0.890366 0.598731 0.930449 O\n0.286782 0.392110 0.380261 O\n0.186717 0.052515 0.173552 O\n0.666257 0.009950 0.661556 O\n0.435850 0.555782 0.475143 O\n0.939397 0.388287 0.420516 O\n0.947083 0.060199 0.464977 O\n0.865798 0.813283 0.173552 O\n0.782767 0.045816 0.409580 O\n0.225842 0.764288 0.990768 O\n0.278148 0.553330 0.384567 O\n0.713218 0.607890 0.880261 O\n",
"nsites": 168,
"nelements": 3,
"elements": [
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"Ga",
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],
"chemical_system": "Ba-Ga-O",
"density": 5.002819437086188,
"density_atomic": 0.06188731657069575,
"volume": 2714.6111563601003,
"volume_molar": 9.730815769206483,
"formula_full": "Ba24 Ga48 O96",
"formula_reduced": "Ba(GaO2)2",
"formula_anonymous": "AB2C4",
"energy": -1105.20936606,
"energy_per_atom": -6.578627178928572,
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"energy_uncorrected": -1039.25736606,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.376000Z",
"spacegroup": 173
},
{
"id": "mp-1204245",
"created_at": "2022-09-04T14:43:19.965385Z",
"structure_string": "Pr22 Cd90\n1.0\n0.000000 11.071702 11.071702\n11.071702 0.000000 11.071702\n11.071702 11.071702 0.000000\nPr Cd\n22 90\ndirect\n0.000000 0.000000 0.000000 Pr\n0.013209 0.332814 0.640768 Pr\n0.013209 0.013209 0.640768 Pr\n0.332814 0.013209 0.640768 Pr\n0.013209 0.640768 0.332814 Pr\n0.332814 0.640768 0.013209 Pr\n0.013209 0.640768 0.013209 Pr\n0.640768 0.013209 0.013209 Pr\n0.640768 0.332814 0.013209 Pr\n0.640768 0.013209 0.332814 Pr\n0.332814 0.013209 0.013209 Pr\n0.013209 0.013209 0.332814 Pr\n0.013209 0.332814 0.013209 Pr\n0.250000 0.250000 0.250000 Pr\n0.406464 0.406464 0.780607 Pr\n0.406464 0.780607 0.406464 Pr\n0.780607 0.406464 0.406464 Pr\n0.406464 0.406464 0.406464 Pr\n0.663386 0.663386 0.009843 Pr\n0.663386 0.009843 0.663386 Pr\n0.009843 0.663386 0.663386 Pr\n0.663386 0.663386 0.663386 Pr\n0.083648 0.083648 0.749055 Cd\n0.083648 0.749055 0.083648 Cd\n0.749055 0.083648 0.083648 Cd\n0.083648 0.083648 0.083648 Cd\n0.912708 0.912708 0.261877 Cd\n0.912708 0.261877 0.912708 Cd\n0.261877 0.912708 0.912708 Cd\n0.912708 0.912708 0.912708 Cd\n0.154753 0.154753 0.845247 Cd\n0.845247 0.154753 0.845247 Cd\n0.154753 0.845247 0.845247 Cd\n0.845247 0.845247 0.154753 Cd\n0.154753 0.845247 0.154753 Cd\n0.845247 0.154753 0.154753 Cd\n0.390804 0.200692 0.017701 Cd\n0.390804 0.390804 0.017701 Cd\n0.200692 0.390804 0.017701 Cd\n0.390804 0.017701 0.200692 Cd\n0.200692 0.017701 0.390804 Cd\n0.390804 0.017701 0.390804 Cd\n0.017701 0.390804 0.390804 Cd\n0.017701 0.200691 0.390804 Cd\n0.017701 0.390804 0.200691 Cd\n0.200692 0.390804 0.390804 Cd\n0.390804 0.390804 0.200692 Cd\n0.390804 0.200691 0.390804 Cd\n0.163343 0.163343 0.509971 Cd\n0.163343 0.509971 0.163343 Cd\n0.509971 0.163343 0.163343 Cd\n0.163343 0.163343 0.163343 Cd\n0.262863 0.614171 0.860102 Cd\n0.262863 0.262863 0.860102 Cd\n0.614171 0.262863 0.860102 Cd\n0.262863 0.860102 0.614171 Cd\n0.614171 0.860102 0.262863 Cd\n0.262863 0.860102 0.262863 Cd\n0.860102 0.262863 0.262863 Cd\n0.860102 0.614171 0.262863 Cd\n0.860102 0.262863 0.614171 Cd\n0.614171 0.262863 0.262863 Cd\n0.262863 0.262863 0.614171 Cd\n0.262863 0.614171 0.262863 Cd\n0.500000 0.500000 0.500000 Cd\n0.641075 0.450146 0.267704 Cd\n0.641075 0.641075 0.267704 Cd\n0.450146 0.641075 0.267704 Cd\n0.641075 0.267704 0.450146 Cd\n0.450146 0.267704 0.641075 Cd\n0.641075 0.267704 0.641075 Cd\n0.267704 0.641075 0.641075 Cd\n0.267704 0.450146 0.641075 Cd\n0.267704 0.641075 0.450146 Cd\n0.450146 0.641075 0.641075 Cd\n0.641075 0.641075 0.450146 Cd\n0.641075 0.450146 0.641075 Cd\n0.512514 0.833384 0.141587 Cd\n0.512514 0.512514 0.141587 Cd\n0.833384 0.512514 0.141587 Cd\n0.512514 0.141587 0.833384 Cd\n0.833384 0.141587 0.512514 Cd\n0.512514 0.141587 0.512514 Cd\n0.141587 0.512514 0.512514 Cd\n0.141587 0.833384 0.512514 Cd\n0.141587 0.512514 0.833384 Cd\n0.833384 0.512514 0.512514 Cd\n0.512514 0.512514 0.833384 Cd\n0.512514 0.833384 0.512514 Cd\n0.750000 0.750000 0.750000 Cd\n0.829963 0.829963 0.510111 Cd\n0.829963 0.510111 0.829963 Cd\n0.510111 0.829963 0.829963 Cd\n0.829963 0.829963 0.829963 Cd\n0.912716 0.912716 0.587284 Cd\n0.587284 0.912716 0.587284 Cd\n0.912716 0.587284 0.587284 Cd\n0.587284 0.587284 0.912716 Cd\n0.912716 0.587284 0.912716 Cd\n0.587284 0.912716 0.912716 Cd\n0.763556 0.069671 0.403216 Cd\n0.763556 0.763556 0.403216 Cd\n0.069671 0.763556 0.403216 Cd\n0.763556 0.403216 0.069671 Cd\n0.069671 0.403216 0.763556 Cd\n0.763556 0.403216 0.763556 Cd\n0.403216 0.763556 0.763556 Cd\n0.403216 0.069671 0.763556 Cd\n0.403216 0.763556 0.069671 Cd\n0.069671 0.763556 0.763556 Cd\n0.763556 0.763556 0.069671 Cd\n0.763556 0.069671 0.763556 Cd\n",
"nsites": 112,
"nelements": 2,
"elements": [
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],
"chemical_system": "Cd-Pr",
"density": 8.085510724433101,
"density_atomic": 0.04126148583048414,
"volume": 2714.3957069343824,
"volume_molar": 14.595065201337999,
"formula_full": "Pr22 Cd90",
"formula_reduced": "Pr11Cd45",
"formula_anonymous": "A11B45",
"energy": -219.37118255,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:10.299000Z",
"spacegroup": 216
},
{
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{
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}