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{
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{
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"structure_string": "Sm4 H4 S4 O20\n1.0\n12.346643 0.000000 0.000000\n0.000000 4.493648 0.000000\n0.000000 2.549447 6.572629\nSm H S O\n4 4 4 20\ndirect\n0.563179 0.339602 0.802108 Sm\n0.063179 0.660398 0.697892 Sm\n0.436821 0.660398 0.197892 Sm\n0.936821 0.339602 0.302108 Sm\n0.342147 0.288107 0.984089 H\n0.157853 0.288107 0.484089 H\n0.657853 0.711893 0.015911 H\n0.842147 0.711893 0.515911 H\n0.853486 0.095541 0.886029 S\n0.353486 0.904459 0.613971 S\n0.146514 0.904459 0.113971 S\n0.646514 0.095541 0.386029 S\n0.585223 0.738423 0.954632 O\n0.085223 0.261577 0.545368 O\n0.414777 0.261577 0.045368 O\n0.914777 0.738423 0.454632 O\n0.901718 0.034807 0.710499 O\n0.401718 0.965193 0.789501 O\n0.098282 0.965193 0.289501 O\n0.598282 0.034807 0.210499 O\n0.752571 0.280981 0.821798 O\n0.252571 0.719019 0.678202 O\n0.247429 0.719019 0.178202 O\n0.747429 0.280981 0.321798 O\n0.933473 0.296128 0.952205 O\n0.433473 0.703872 0.547795 O\n0.066527 0.703872 0.047795 O\n0.566527 0.296128 0.452205 O\n0.831855 0.796990 0.056479 O\n0.331855 0.203010 0.443521 O\n0.168145 0.203010 0.943521 O\n0.668145 0.796990 0.556479 O\n",
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{
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{
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"created_at": "2022-09-04T14:42:59.656327Z",
"structure_string": "Ti3 Ga1\n1.0\n2.735553 -4.738117 0.000000\n2.735553 4.738117 0.000000\n0.000000 0.000000 2.745363\nTi Ga\n3 1\ndirect\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.000000 Ga\n",
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{
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"structure_string": "Co1 Cu3 P4 O16\n1.0\n5.985618 0.000000 0.000000\n0.000000 5.133344 0.000000\n0.000000 0.510643 9.985224\nCo Cu P O\n1 3 4 16\ndirect\n0.000000 0.064686 0.707299 Co\n0.500000 0.876931 0.310356 Cu\n0.500000 0.645038 0.808365 Cu\n0.000000 0.369223 0.189009 Cu\n0.000000 0.919619 0.395483 P\n0.000000 0.566035 0.892331 P\n0.500000 0.445668 0.111451 P\n0.500000 0.076839 0.602932 P\n0.000000 0.864829 0.547535 O\n0.199877 0.779077 0.329319 O\n0.800123 0.779077 0.329319 O\n0.500000 0.776565 0.634062 O\n0.500000 0.738746 0.138731 O\n0.193172 0.734403 0.822078 O\n0.806828 0.734403 0.822078 O\n0.000000 0.611214 0.044576 O\n0.500000 0.420049 0.957279 O\n0.697951 0.286785 0.175165 O\n0.302049 0.286785 0.175165 O\n0.000000 0.277187 0.868260 O\n0.000000 0.218165 0.363746 O\n0.708187 0.208754 0.663813 O\n0.291813 0.208754 0.663813 O\n0.500000 0.111168 0.447832 O\n",
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{
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"structure_string": "Y4 Mn34 C6\n1.0\n0.000000 0.000000 -8.272580\n-4.268630 -7.393483 0.000000\n-4.268630 7.393483 0.000000\nY Mn C\n4 34 6\ndirect\n0.750000 0.666667 0.333333 Y\n0.250000 0.333333 0.666667 Y\n0.750000 0.000000 0.000000 Y\n0.250000 0.000000 0.000000 Y\n0.750000 0.612807 0.671635 Mn\n0.250000 0.387193 0.328365 Mn\n0.750000 0.058828 0.387193 Mn\n0.250000 0.941172 0.328365 Mn\n0.250000 0.941172 0.612807 Mn\n0.750000 0.058828 0.671635 Mn\n0.750000 0.328365 0.941172 Mn\n0.250000 0.671635 0.612807 Mn\n0.250000 0.671635 0.058828 Mn\n0.750000 0.328365 0.387193 Mn\n0.250000 0.387193 0.058828 Mn\n0.750000 0.612807 0.941172 Mn\n0.390411 0.666667 0.333333 Mn\n0.609589 0.333333 0.666667 Mn\n0.890411 0.333333 0.666667 Mn\n0.109589 0.666667 0.333333 Mn\n0.976973 0.828608 0.171392 Mn\n0.023027 0.171392 0.828608 Mn\n0.976973 0.342784 0.171392 Mn\n0.476973 0.171392 0.828608 Mn\n0.023027 0.657216 0.828608 Mn\n0.523027 0.828608 0.171392 Mn\n0.976973 0.828608 0.657216 Mn\n0.476973 0.657216 0.828608 Mn\n0.023027 0.171392 0.342784 Mn\n0.523027 0.342784 0.171392 Mn\n0.476973 0.171392 0.342784 Mn\n0.523027 0.828608 0.657216 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.750000 0.835601 0.164399 C\n0.250000 0.164399 0.835601 C\n0.750000 0.328799 0.164399 C\n0.250000 0.671201 0.835601 C\n0.750000 0.835601 0.671201 C\n0.250000 0.164399 0.328799 C\n",
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{
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"structure_string": "Ba4 Cd4 P16 O48\n1.0\n9.411925 0.000000 0.000000\n0.000000 7.350861 0.000000\n0.000000 7.167689 15.187662\nBa Cd P O\n4 4 16 48\ndirect\n0.892250 0.647802 0.367117 Ba\n0.392250 0.352198 0.132883 Ba\n0.107750 0.352198 0.632883 Ba\n0.607750 0.647802 0.867117 Ba\n0.229215 0.845935 0.157439 Cd\n0.729215 0.154065 0.342561 Cd\n0.770785 0.154065 0.842561 Cd\n0.270785 0.845935 0.657439 Cd\n0.832609 0.811781 0.558210 P\n0.332609 0.188219 0.941790 P\n0.167391 0.188219 0.441790 P\n0.667391 0.811781 0.058210 P\n0.750132 0.220253 0.040803 P\n0.250132 0.779747 0.459197 P\n0.249868 0.779747 0.959197 P\n0.749868 0.220253 0.540803 P\n0.520582 0.190145 0.673577 P\n0.020582 0.809855 0.826423 P\n0.479418 0.809855 0.326423 P\n0.979418 0.190145 0.173577 P\n0.600207 0.580770 0.677424 P\n0.100207 0.419230 0.822576 P\n0.399793 0.419230 0.322576 P\n0.899793 0.580770 0.177424 P\n0.680050 0.697885 0.584789 O\n0.180050 0.302115 0.915211 O\n0.319950 0.302115 0.415211 O\n0.819950 0.697885 0.084789 O\n0.809817 0.994025 0.587183 O\n0.309817 0.005975 0.912817 O\n0.190183 0.005975 0.412817 O\n0.690183 0.994025 0.087183 O\n0.904514 0.199516 0.085697 O\n0.404514 0.800484 0.414303 O\n0.095486 0.800484 0.914303 O\n0.595486 0.199516 0.585697 O\n0.509191 0.423814 0.655307 O\n0.009191 0.576186 0.844693 O\n0.490809 0.576186 0.344693 O\n0.990809 0.423814 0.155307 O\n0.839833 0.890165 0.459073 O\n0.339833 0.109835 0.040927 O\n0.160167 0.109835 0.540927 O\n0.660167 0.890165 0.959073 O\n0.951782 0.686240 0.611619 O\n0.451782 0.313760 0.888381 O\n0.048218 0.313760 0.388381 O\n0.548218 0.686240 0.111619 O\n0.777566 0.286685 0.944002 O\n0.277566 0.713315 0.555998 O\n0.222434 0.713315 0.055998 O\n0.722434 0.286685 0.444002 O\n0.846763 0.353156 0.563476 O\n0.346763 0.646844 0.936524 O\n0.153237 0.646844 0.436524 O\n0.653237 0.353156 0.063476 O\n0.369521 0.126768 0.670361 O\n0.869521 0.873232 0.829639 O\n0.630479 0.873232 0.329639 O\n0.130479 0.126768 0.170361 O\n0.891451 0.073473 0.254236 O\n0.391451 0.926527 0.245764 O\n0.108549 0.926527 0.745764 O\n0.608549 0.073473 0.754236 O\n0.704708 0.477892 0.751097 O\n0.204708 0.522108 0.748903 O\n0.295292 0.522108 0.248903 O\n0.795292 0.477892 0.251097 O\n0.501093 0.723171 0.693320 O\n0.001093 0.276829 0.806680 O\n0.498907 0.276829 0.306680 O\n0.998907 0.723171 0.193320 O\n",
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"elements": [
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],
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"density_atomic": 0.06852119125302611,
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"volume_molar": 8.788727472297184,
"formula_full": "Ba4 Cd4 P16 O48",
"formula_reduced": "BaCd(PO3)4",
"formula_anonymous": "ABC4D12",
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"energy_per_atom": -7.37932169638889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -498.33516214,
"band_gap": 4.400399999999999,
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"is_magnetic": false,
"total_magnetization": 0.0002054,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.464000Z",
"spacegroup": 14
},
{
"id": "mp-1043439",
"created_at": "2022-09-04T14:43:00.059212Z",
"structure_string": "Y2 Re2 W4 O16\n1.0\n5.817425 0.000000 0.000000\n0.000000 5.429441 0.000000\n0.000000 5.136704 9.688737\nY Re W O\n2 2 4 16\ndirect\n0.663607 0.000000 0.750000 Y\n0.336393 0.000000 0.250000 Y\n0.341379 0.500000 0.750000 Re\n0.658621 0.500000 0.250000 Re\n0.152304 0.254971 0.499237 W\n0.152304 0.745029 0.000763 W\n0.847696 0.745029 0.500763 W\n0.847696 0.254971 0.999237 W\n0.354230 0.702159 0.857949 O\n0.354230 0.297841 0.642051 O\n0.645770 0.297841 0.142051 O\n0.645770 0.702159 0.357949 O\n0.888503 0.208226 0.381086 O\n0.888503 0.791774 0.118914 O\n0.111497 0.791774 0.618914 O\n0.111497 0.208226 0.881086 O\n0.591509 0.243791 0.869760 O\n0.591509 0.756209 0.630240 O\n0.408491 0.756209 0.130240 O\n0.408491 0.243791 0.369760 O\n0.885129 0.685878 0.897306 O\n0.114871 0.314122 0.102694 O\n0.885129 0.314122 0.602694 O\n0.114871 0.685878 0.397306 O\n",
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"elements": [
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],
"chemical_system": "O-Re-W-Y",
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"density_atomic": 0.07842565660618935,
"volume": 306.0223023763109,
"volume_molar": 7.678789085872611,
"formula_full": "Y2 Re2 W4 O16",
"formula_reduced": "YRe(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -224.51120555,
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"updated_at": "2021-11-28T01:36:09.615000Z",
"spacegroup": 13
}
]
}