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{
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{
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{
"id": "mp-1521248",
"created_at": "2022-09-04T14:41:17.159322Z",
"structure_string": "K1 Ba1 La1 Se1 O6\n1.0\n0.000000 -4.207574 -4.207574\n4.207574 0.000000 -4.207574\n4.207574 -4.207574 0.000000\nK Ba La Se O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Se\n0.719713 0.280287 0.280287 O\n0.280287 0.719713 0.719713 O\n0.719713 0.280287 0.719713 O\n0.280287 0.719713 0.280287 O\n0.719713 0.719713 0.280287 O\n0.280287 0.280287 0.719713 O\n",
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{
"id": "mp-861568",
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{
"id": "mp-1032264",
"created_at": "2022-09-04T14:41:21.057008Z",
"structure_string": "Hf1 Mg6 Cu1 O8\n1.0\n9.093025 -0.000000 0.000000\n-0.000000 4.307965 0.000000\n0.000000 0.000000 4.307965\nHf Mg Cu O\n1 6 1 8\ndirect\n0.500000 0.000000 -0.000000 Hf\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.227909 -0.000000 0.500000 Mg\n0.772091 0.000000 0.500000 Mg\n0.227909 0.500000 -0.000000 Mg\n0.772091 0.500000 0.000000 Mg\n-0.000000 -0.000000 -0.000000 Cu\n0.272997 0.000000 0.000000 O\n0.727003 -0.000000 -0.000000 O\n0.247790 0.500000 0.500000 O\n0.752210 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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"elements": [
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"formula_full": "Hf1 Mg6 Cu1 O8",
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{
"id": "mp-15789",
"created_at": "2022-09-04T14:41:16.742697Z",
"structure_string": "Li1 Dy1 S2\n1.0\n6.278496 -1.956149 0.000000\n6.278496 1.956149 0.000000\n5.669032 0.000000 3.332883\nLi Dy S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Dy\n0.249871 0.249871 0.249871 S\n0.750129 0.750129 0.750129 S\n",
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{
"id": "mp-776954",
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"structure_string": "Li4 Mn2 P2 H2 O10\n1.0\n-0.622243 -2.026042 5.023339\n5.588992 -0.159477 0.213966\n-2.271758 7.390116 0.000205\nLi Mn P H O\n4 2 2 2 10\ndirect\n0.208668 0.575558 0.211013 Li\n0.791153 0.424643 0.788842 Li\n0.482666 0.124936 0.832367 Li\n0.518025 0.874908 0.167645 Li\n0.999593 0.999973 0.500526 Mn\n0.000086 0.000335 0.999683 Mn\n0.665377 0.377005 0.228177 P\n0.334628 0.622882 0.771775 P\n0.670360 0.916080 0.635104 H\n0.329303 0.083988 0.365110 H\n0.861976 0.356505 0.117350 O\n0.138240 0.643610 0.882822 O\n0.382188 0.247078 0.069978 O\n0.617903 0.752800 0.929750 O\n0.270271 0.772807 0.630881 O\n0.729724 0.226942 0.368924 O\n0.655242 0.663450 0.328719 O\n0.344839 0.336480 0.671220 O\n0.815472 0.061158 0.723505 O\n0.184291 0.938859 0.276604 O\n",
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{
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"structure_string": "Cs2 Na1 Lu1 Cl6\n1.0\n0.000000 5.409423 5.409423\n5.409423 0.000000 5.409423\n5.409423 5.409423 0.000000\nCs Na Lu 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 Na\n0.000000 0.000000 0.000000 Lu\n0.760587 0.239413 0.239413 Cl\n0.239413 0.239413 0.760587 Cl\n0.239413 0.760587 0.760587 Cl\n0.239413 0.760587 0.239413 Cl\n0.760587 0.239413 0.760587 Cl\n0.760587 0.760587 0.239413 Cl\n",
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{
"id": "mp-707532",
"created_at": "2022-09-04T14:41:15.847253Z",
"structure_string": "Na4 H32 Se4 N4 O24\n1.0\n6.427197 0.000000 0.000000\n0.000000 8.470907 0.000000\n0.000000 0.000000 13.225220\nNa H Se N O\n4 32 4 4 24\ndirect\n0.595209 0.739148 0.989232 Na\n0.095209 0.760852 0.010768 Na\n0.404791 0.239148 0.510768 Na\n0.904791 0.260852 0.489232 Na\n0.307502 0.777019 0.810862 H\n0.807502 0.722981 0.189138 H\n0.692498 0.277019 0.689138 H\n0.192498 0.222981 0.310862 H\n0.261793 0.601889 0.846245 H\n0.761793 0.898111 0.153755 H\n0.738207 0.101889 0.653755 H\n0.238207 0.398111 0.346245 H\n0.143286 0.528121 0.584895 H\n0.643286 0.971879 0.415105 H\n0.856714 0.028121 0.915105 H\n0.356714 0.471879 0.084895 H\n0.873030 0.903845 0.829734 H\n0.373030 0.596155 0.170266 H\n0.126970 0.403845 0.670266 H\n0.626970 0.096155 0.329734 H\n0.731265 0.743162 0.649632 H\n0.231265 0.756838 0.350368 H\n0.268735 0.243162 0.850368 H\n0.768735 0.256838 0.149632 H\n0.632468 0.577379 0.705608 H\n0.132468 0.922621 0.294392 H\n0.367532 0.077379 0.794392 H\n0.867532 0.422621 0.205608 H\n0.638924 0.591030 0.577326 H\n0.138924 0.908970 0.422674 H\n0.361076 0.091030 0.922674 H\n0.861076 0.408970 0.077326 H\n0.476252 0.709554 0.643561 H\n0.976252 0.790446 0.356439 H\n0.523748 0.209554 0.856439 H\n0.023748 0.290446 0.143561 H\n0.115853 0.904385 0.628749 Se\n0.615853 0.595615 0.371251 Se\n0.884147 0.404385 0.871251 Se\n0.384147 0.095615 0.128749 Se\n0.119470 0.845553 0.355977 N\n0.619470 0.654447 0.644023 N\n0.880530 0.345553 0.144023 N\n0.380530 0.154447 0.855977 N\n0.313740 0.918436 0.711780 O\n0.813740 0.581564 0.288220 O\n0.686260 0.418436 0.788220 O\n0.186260 0.081564 0.211780 O\n0.885719 0.923938 0.689475 O\n0.385719 0.576062 0.310525 O\n0.114281 0.423938 0.810525 O\n0.614281 0.076062 0.189475 O\n0.128505 0.729151 0.572954 O\n0.628505 0.770849 0.427046 O\n0.871495 0.229151 0.927046 O\n0.371495 0.270849 0.072954 O\n0.361886 0.956596 0.039247 O\n0.861886 0.543404 0.960753 O\n0.638114 0.456596 0.460753 O\n0.138114 0.043404 0.539247 O\n0.822642 0.796610 0.131288 O\n0.322642 0.703390 0.868712 O\n0.177358 0.296610 0.368712 O\n0.677358 0.203390 0.631288 O\n0.850368 0.912357 0.903421 O\n0.350368 0.587643 0.096579 O\n0.149632 0.412357 0.596579 O\n0.649632 0.087643 0.403421 O\n",
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{
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"structure_string": "Li1 B1 C4 N4\n1.0\n5.551195 0.000000 0.000000\n0.000000 5.551195 0.000000\n0.000000 0.000000 5.551195\nLi B C N\n1 1 4 4\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 B\n0.834725 0.165275 0.165275 C\n0.165275 0.165275 0.834725 C\n0.165275 0.834725 0.165275 C\n0.834725 0.834725 0.834725 C\n0.713829 0.286171 0.286171 N\n0.286171 0.286171 0.713829 N\n0.286171 0.713829 0.286171 N\n0.713829 0.713829 0.713829 N\n",
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"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.193000Z",
"spacegroup": 215
},
{
"id": "mp-1211715",
"created_at": "2022-09-04T14:41:16.530779Z",
"structure_string": "K8 Cr2 O8\n1.0\n-6.314626 -0.002981 -1.123018\n-0.007352 -0.002328 -9.607903\n-2.230819 -5.725054 -1.976253\nK Cr O\n8 2 8\ndirect\n0.222933 0.616385 0.962738 K\n0.776991 0.383625 0.037455 K\n0.249041 0.838349 0.411945 K\n0.750987 0.161671 0.588121 K\n0.752883 0.972595 0.232389 K\n0.247028 0.027426 0.767699 K\n0.726115 0.563352 0.486856 K\n0.273879 0.436665 0.513170 K\n0.272261 0.247764 0.156383 Cr\n0.727791 0.752216 0.843439 Cr\n0.955087 0.627557 0.706443 O\n0.044977 0.372420 0.293512 O\n0.444416 0.345332 0.862454 O\n0.555675 0.654679 0.137449 O\n0.550669 0.807820 0.665192 O\n0.449286 0.192182 0.334737 O\n0.870753 0.901342 0.836517 O\n0.129227 0.098619 0.163500 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"K",
"Cr",
"O"
],
"chemical_system": "Cr-K-O",
"density": 2.6054184266013913,
"density_atomic": 0.05184234946027931,
"volume": 347.2064863455172,
"volume_molar": 11.616257408654013,
"formula_full": "K8 Cr2 O8",
"formula_reduced": "K4CrO4",
"formula_anonymous": "AB4C4",
"energy": -101.25418635,
"energy_per_atom": -5.625232575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.76018635,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.423000Z",
"spacegroup": 2
},
{
"id": "mp-1233699",
"created_at": "2022-09-04T14:41:20.605197Z",
"structure_string": "Sr6 Mg1 Te8 O22\n1.0\n7.502240 0.193425 -2.625667\n-2.464870 8.850077 -1.444308\n-0.057014 -0.134955 9.776626\nSr Mg Te O\n6 1 8 22\ndirect\n0.285789 0.036408 0.130923 Sr\n0.708145 0.915435 0.844164 Sr\n0.828203 0.114075 0.253405 Sr\n0.187525 0.926579 0.701511 Sr\n0.297077 0.505102 0.631062 Sr\n0.711193 0.484454 0.414958 Sr\n0.806983 0.004972 0.528041 Mg\n0.095567 0.397179 0.212776 Te\n0.960802 0.635155 0.837886 Te\n0.059839 0.261659 0.815287 Te\n0.962181 0.779389 0.242289 Te\n0.451796 0.702233 0.046752 Te\n0.584203 0.304598 0.978321 Te\n0.456509 0.766181 0.433236 Te\n0.519193 0.169208 0.562662 Te\n0.997076 0.537545 0.660052 O\n0.998279 0.433518 0.364295 O\n0.392367 0.549220 0.397652 O\n0.578795 0.379651 0.610414 O\n0.855125 0.257141 0.063048 O\n0.189161 0.796288 0.908436 O\n0.728691 0.120095 0.695617 O\n0.228458 0.870799 0.307799 O\n0.374998 0.791399 0.596156 O\n0.619459 0.125466 0.411033 O\n0.047380 0.163701 0.622572 O\n0.940980 0.915250 0.403377 O\n0.553110 0.274438 0.155617 O\n0.512425 0.683014 0.874283 O\n0.546127 0.912552 0.125181 O\n0.488311 0.102227 0.863364 O\n0.913308 0.898880 0.100580 O\n0.077165 0.085456 0.887611 O\n0.180737 0.233282 0.272722 O\n0.717301 0.806811 0.572182 O\n0.665165 0.647708 0.182374 O\n0.322244 0.359362 0.875696 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Te",
"O"
],
"chemical_system": "Mg-O-Sr-Te",
"density": 4.911105940508086,
"density_atomic": 0.05691086028469361,
"volume": 650.1395307487785,
"volume_molar": 10.581707480566195,
"formula_full": "Sr6 Mg1 Te8 O22",
"formula_reduced": "Sr6Mg(Te4O11)2",
"formula_anonymous": "AB6C8D22",
"energy": -227.02198945,
"energy_per_atom": -6.1357294445945945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.90798945,
"band_gap": 1.5841999999999992,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.647000Z",
"spacegroup": 1
}
]
}