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{
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{
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"structure_string": "Be4 Cr4 O16\n1.0\n8.328748 0.000000 0.000000\n0.000000 4.911029 0.000000\n0.000000 3.844937 7.657155\nBe Cr O\n4 4 16\ndirect\n0.896238 0.904529 0.752920 Be\n0.396238 0.095471 0.747080 Be\n0.603762 0.904529 0.252920 Be\n0.103762 0.095471 0.247080 Be\n0.698481 0.297199 0.855729 Cr\n0.198481 0.702801 0.644271 Cr\n0.801519 0.297199 0.355729 Cr\n0.301519 0.702801 0.144271 Cr\n0.390411 0.829047 0.950870 O\n0.858203 0.084104 0.870948 O\n0.069325 0.731081 0.785903 O\n0.753961 0.658119 0.786868 O\n0.253961 0.341881 0.713132 O\n0.569325 0.268919 0.714097 O\n0.358203 0.915896 0.629052 O\n0.109589 0.829047 0.450870 O\n0.890411 0.170953 0.549130 O\n0.641797 0.084104 0.370948 O\n0.430675 0.731081 0.285903 O\n0.746039 0.658119 0.286868 O\n0.246039 0.341881 0.213132 O\n0.930675 0.268919 0.214097 O\n0.141797 0.915896 0.129052 O\n0.609589 0.170953 0.049130 O\n",
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{
"id": "mp-1173100",
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"structure_string": "Sm2 Zr8 O19\n1.0\n3.663312 0.000000 0.000000\n0.000000 3.663312 0.000000\n0.000000 0.000000 25.940736\nSm Zr O\n2 8 19\ndirect\n0.000000 0.500000 0.942450 Sm\n0.500000 0.000000 0.057550 Sm\n0.000000 0.500000 0.155365 Zr\n0.500000 0.000000 0.253678 Zr\n0.000000 0.500000 0.352432 Zr\n0.500000 0.000000 0.450858 Zr\n0.000000 0.500000 0.549142 Zr\n0.500000 0.000000 0.647568 Zr\n0.000000 0.500000 0.746322 Zr\n0.500000 0.000000 0.844635 Zr\n0.000000 0.000000 0.399030 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.600970 O\n0.500000 0.500000 0.692965 O\n0.000000 0.000000 0.800897 O\n0.500000 0.500000 0.888028 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.111972 O\n0.000000 0.000000 0.199103 O\n0.000000 0.000000 0.100704 O\n0.500000 0.500000 0.209649 O\n0.500000 0.500000 0.307035 O\n0.000000 0.000000 0.298731 O\n0.500000 0.500000 0.403821 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.596179 O\n0.000000 0.000000 0.701269 O\n0.500000 0.500000 0.790351 O\n0.000000 0.000000 0.899296 O\n",
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{
"id": "mp-1112369",
"created_at": "2022-09-04T14:48:12.760356Z",
"structure_string": "Cs3 Er1 Cl6\n1.0\n0.000000 5.903709 5.903709\n5.903709 0.000000 5.903709\n5.903709 5.903709 0.000000\nCs Er Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Er\n0.778226 0.221774 0.221774 Cl\n0.221774 0.221774 0.778226 Cl\n0.221774 0.778226 0.778226 Cl\n0.221774 0.778226 0.221774 Cl\n0.778226 0.221774 0.778226 Cl\n0.778226 0.778226 0.221774 Cl\n",
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{
"id": "mp-1075269",
"created_at": "2022-09-04T14:48:12.768617Z",
"structure_string": "Mg6 Si8\n1.0\n4.879017 0.000000 0.000000\n1.666384 7.231301 0.000000\n2.271279 0.087729 7.570256\nMg Si\n6 8\ndirect\n0.726594 0.832312 0.592407 Mg\n0.389921 0.655682 0.403335 Mg\n0.585307 0.808170 0.001185 Mg\n0.570339 0.144758 0.232754 Mg\n0.948281 0.378141 0.428869 Mg\n0.100260 0.255272 0.972996 Mg\n0.357406 0.479293 0.118689 Si\n0.092824 0.000182 0.275152 Si\n0.095792 0.552210 0.728430 Si\n0.588546 0.494484 0.809542 Si\n0.933683 0.721126 0.227063 Si\n0.436947 0.274295 0.594765 Si\n0.186411 0.025243 0.564512 Si\n0.734321 0.125271 0.803630 Si\n",
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{
"id": "mp-554847",
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"structure_string": "Sb4 P4 Cl24 O8\n1.0\n12.054930 0.000000 0.000000\n0.000000 8.915936 0.000000\n0.000000 3.664067 10.770858\nSb P Cl O\n4 4 24 8\ndirect\n0.538598 0.190743 0.270480 Sb\n0.961402 0.190743 0.770480 Sb\n0.038598 0.809257 0.229520 Sb\n0.461402 0.809257 0.729520 Sb\n0.594141 0.809928 0.458458 P\n0.094141 0.190072 0.041542 P\n0.405859 0.190072 0.541542 P\n0.905859 0.809928 0.958458 P\n0.706129 0.311701 0.294839 Cl\n0.625901 0.958181 0.714891 Cl\n0.737275 0.717732 0.535063 Cl\n0.293871 0.688299 0.705161 Cl\n0.597557 0.139767 0.089527 Cl\n0.550252 0.565234 0.830172 Cl\n0.949748 0.565234 0.330172 Cl\n0.050252 0.434766 0.669828 Cl\n0.237275 0.282268 0.964937 Cl\n0.262725 0.282268 0.464937 Cl\n0.874099 0.958181 0.214891 Cl\n0.447780 0.315180 0.651596 Cl\n0.374099 0.041819 0.285109 Cl\n0.052220 0.315180 0.151596 Cl\n0.125901 0.041819 0.785109 Cl\n0.902443 0.139767 0.589527 Cl\n0.762725 0.717732 0.035063 Cl\n0.947780 0.684820 0.848404 Cl\n0.552220 0.684820 0.348404 Cl\n0.402443 0.860233 0.910473 Cl\n0.793871 0.311701 0.794839 Cl\n0.206129 0.688299 0.205161 Cl\n0.449748 0.434766 0.169828 Cl\n0.097557 0.860233 0.410473 Cl\n0.497591 0.217446 0.444863 O\n0.618980 0.981327 0.381736 O\n0.997591 0.782554 0.055137 O\n0.502409 0.782554 0.555137 O\n0.881020 0.981327 0.881736 O\n0.118980 0.018673 0.118264 O\n0.002409 0.217446 0.944863 O\n0.381020 0.018673 0.618264 O\n",
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{
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{
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"formula_reduced": "LiFeF3",
"formula_anonymous": "ABC3",
"energy": -119.24774837,
"energy_per_atom": -5.9623874185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.67974837,
"band_gap": 3.3554,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.999948,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:40.146000Z",
"spacegroup": 62
},
{
"id": "mp-1112625",
"created_at": "2022-09-04T14:48:12.778444Z",
"structure_string": "Cs2 K1 As1 Cl6\n1.0\n0.000000 5.546009 5.546009\n5.546009 0.000000 5.546009\n5.546009 5.546009 0.000000\nCs K As Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 As\n0.773049 0.226951 0.226951 Cl\n0.226951 0.226951 0.773049 Cl\n0.226951 0.773049 0.773049 Cl\n0.226951 0.773049 0.226951 Cl\n0.773049 0.226951 0.773049 Cl\n0.773049 0.773049 0.226951 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"K",
"As",
"Cl"
],
"chemical_system": "As-Cl-Cs-K",
"density": 2.884041580469558,
"density_atomic": 0.02931084199293187,
"volume": 341.1706836129593,
"volume_molar": 20.54577879902666,
"formula_full": "Cs2 K1 As1 Cl6",
"formula_reduced": "Cs2KAsCl6",
"formula_anonymous": "ABC2D6",
"energy": -37.15769283,
"energy_per_atom": -3.715769283,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.47369283,
"band_gap": 3.4599,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:39.367000Z",
"spacegroup": 225
}
]
}