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{
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{
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{
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"structure_string": "Co4 Ag4 O12\n1.0\n2.616624 -4.398307 0.359361\n2.787063 1.135736 5.213427\n-4.705129 -3.043187 5.011198\nCo Ag O\n4 4 12\ndirect\n0.496981 0.819388 0.664333 Co\n0.503103 0.180530 0.335656 Co\n0.996819 0.319527 0.164491 Co\n0.003246 0.680524 0.835525 Co\n0.004481 0.720189 0.341743 Ag\n0.504125 0.220017 0.841804 Ag\n0.995323 0.279836 0.658166 Ag\n0.495849 0.779889 0.158220 Ag\n0.839505 0.662219 0.619803 O\n0.339364 0.162334 0.119938 O\n0.598775 0.120157 0.576305 O\n0.099009 0.620252 0.076269 O\n0.168423 0.940046 0.757409 O\n0.668580 0.440254 0.258013 O\n0.831503 0.059785 0.242522 O\n0.331589 0.559712 0.742112 O\n0.401099 0.879840 0.423715 O\n0.901120 0.379806 0.923872 O\n0.160503 0.338015 0.380049 O\n0.660603 0.837681 0.880055 O\n",
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{
"id": "mp-562726",
"created_at": "2022-09-04T14:43:35.866615Z",
"structure_string": "Cs4 Ga4 S12\n1.0\n12.737441 0.000000 0.000000\n0.000000 6.548182 0.000000\n0.000000 2.341502 7.383782\nCs Ga S\n4 4 12\ndirect\n0.082940 0.719067 0.252773 Cs\n0.417060 0.219067 0.252773 Cs\n0.582940 0.780933 0.747227 Cs\n0.917060 0.280933 0.747227 Cs\n0.229208 0.643428 0.809638 Ga\n0.729208 0.856572 0.190362 Ga\n0.270792 0.143428 0.809638 Ga\n0.770792 0.356572 0.190362 Ga\n0.676245 0.187992 0.020239 S\n0.823755 0.687992 0.020239 S\n0.327615 0.630650 0.560014 S\n0.414450 0.355605 0.692140 S\n0.585550 0.644395 0.307860 S\n0.085550 0.855605 0.692140 S\n0.172385 0.130650 0.560014 S\n0.827615 0.869350 0.439986 S\n0.176245 0.312008 0.979761 S\n0.323755 0.812008 0.979761 S\n0.672385 0.369350 0.439986 S\n0.914450 0.144395 0.307860 S\n",
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{
"id": "mp-998397",
"created_at": "2022-09-04T14:43:37.292358Z",
"structure_string": "K2 Cr2 Cl6\n1.0\n6.052481 -3.520403 0.000000\n6.052481 3.520403 0.000000\n4.004852 0.000000 5.743424\nK Cr Cl\n2 2 6\ndirect\n0.739350 0.739350 0.739350 K\n0.239350 0.239350 0.239350 K\n0.995336 0.995336 0.995336 Cr\n0.495336 0.495336 0.495336 Cr\n0.745892 0.200890 0.290032 Cl\n0.200890 0.290032 0.745892 Cl\n0.290032 0.745892 0.200890 Cl\n0.790032 0.700890 0.245892 Cl\n0.245892 0.790032 0.700890 Cl\n0.700890 0.245892 0.790032 Cl\n",
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{
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{
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{
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"structure_string": "Ba8 Ge8 S24\n1.0\n5.835115 0.000000 0.000000\n0.000000 13.551095 0.000000\n0.000000 6.724819 14.105682\nBa Ge S\n8 8 24\ndirect\n0.740491 0.393807 0.136519 Ba\n0.240491 0.106193 0.863481 Ba\n0.259509 0.606193 0.863481 Ba\n0.759509 0.893807 0.136519 Ba\n0.246944 0.030337 0.362967 Ba\n0.746944 0.469663 0.637033 Ba\n0.753056 0.969663 0.637033 Ba\n0.253056 0.530337 0.362967 Ba\n0.840735 0.266624 0.425374 Ge\n0.340735 0.233376 0.574626 Ge\n0.159265 0.733376 0.574626 Ge\n0.659265 0.766624 0.425374 Ge\n0.155451 0.193133 0.074937 Ge\n0.655451 0.306867 0.925063 Ge\n0.844549 0.806867 0.925063 Ge\n0.344549 0.693133 0.074937 Ge\n0.756734 0.432567 0.321604 S\n0.256734 0.067433 0.678396 S\n0.243266 0.567433 0.678396 S\n0.743266 0.932567 0.321604 S\n0.235167 0.261409 0.424665 S\n0.735167 0.238591 0.575335 S\n0.764833 0.738591 0.575335 S\n0.264833 0.761409 0.424665 S\n0.749871 0.124588 0.400117 S\n0.249871 0.375412 0.599883 S\n0.250129 0.875412 0.599883 S\n0.750129 0.624588 0.400117 S\n0.237451 0.255610 0.179124 S\n0.737451 0.244390 0.820876 S\n0.762549 0.744390 0.820876 S\n0.262549 0.755610 0.179124 S\n0.760766 0.186397 0.074930 S\n0.260766 0.313603 0.925070 S\n0.239234 0.813603 0.925070 S\n0.739234 0.686397 0.074930 S\n0.248359 0.026154 0.100568 S\n0.748359 0.473846 0.899432 S\n0.751641 0.973846 0.899432 S\n0.251641 0.526154 0.100568 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"S"
],
"chemical_system": "Ba-Ge-S",
"density": 3.646468550650359,
"density_atomic": 0.03586262647963889,
"volume": 1115.3672758103792,
"volume_molar": 16.79224683506962,
"formula_full": "Ba8 Ge8 S24",
"formula_reduced": "BaGeS3",
"formula_anonymous": "ABC3",
"energy": -208.96554651,
"energy_per_atom": -5.22413866275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.89354651,
"band_gap": 2.4497,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0140139,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.180000Z",
"spacegroup": 14
},
{
"id": "mp-982040",
"created_at": "2022-09-04T14:43:35.042623Z",
"structure_string": "K1 Bi1 O3\n1.0\n4.284204 0.000000 0.000000\n0.000000 4.284204 0.000000\n0.000000 0.000000 4.284204\nK Bi O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Bi\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-K-O",
"density": 6.252348761231978,
"density_atomic": 0.06358571765268162,
"volume": 78.63401066432932,
"volume_molar": 9.470901614878647,
"formula_full": "K1 Bi1 O3",
"formula_reduced": "KBiO3",
"formula_anonymous": "ABC3",
"energy": -27.26386901,
"energy_per_atom": -5.452773802,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -25.20286901,
"band_gap": 0.0,
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"total_magnetization": 0.0005425,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.551000Z",
"spacegroup": 221
}
]
}