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{
"id": "mp-567858",
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"formula_full": "Dy24 C12 I34",
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{
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"structure_string": "Zr8 Ni4 H18\n1.0\n5.615536 0.000000 0.000000\n1.464638 5.435829 0.000000\n1.188901 0.958337 8.747366\nZr Ni H\n8 4 18\ndirect\n0.748705 0.602418 0.920062 Zr\n0.251295 0.397582 0.079938 Zr\n0.746505 0.925848 0.579412 Zr\n0.253495 0.074152 0.420588 Zr\n0.178656 0.983384 0.833468 Zr\n0.821344 0.016616 0.166532 Zr\n0.333658 0.503560 0.661586 Zr\n0.666342 0.496440 0.338414 Zr\n0.350446 0.850736 0.150548 Ni\n0.649554 0.149264 0.849452 Ni\n0.128102 0.626096 0.372698 Ni\n0.871898 0.373904 0.627302 Ni\n0.650347 0.748137 0.142910 H\n0.349653 0.251863 0.857090 H\n0.501503 0.747774 0.501567 H\n0.498497 0.252226 0.498433 H\n0.836207 0.771447 0.364358 H\n0.163793 0.228553 0.635642 H\n0.872072 0.384139 0.123058 H\n0.127928 0.615861 0.876942 H\n0.506682 0.759147 0.749402 H\n0.493318 0.240853 0.250598 H\n0.621267 0.289978 0.003183 H\n0.378733 0.710022 0.996817 H\n0.152591 0.070170 0.057976 H\n0.847409 0.929830 0.942024 H\n0.121380 0.872041 0.620611 H\n0.878620 0.127959 0.379389 H\n0.076610 0.400230 0.298973 H\n0.923390 0.599770 0.701027 H\n",
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{
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"structure_string": "Rb4 Sb8 O22\n1.0\n3.854203 9.927734 0.000000\n-3.854203 9.927734 0.000000\n0.000000 0.700514 7.308258\nRb Sb O\n4 8 22\ndirect\n0.508081 0.508081 0.745255 Rb\n0.265363 0.265363 0.005967 Rb\n0.491919 0.491919 0.254745 Rb\n0.734637 0.734637 0.994033 Rb\n0.928390 0.928390 0.098227 Sb\n0.431215 0.917562 0.563308 Sb\n0.082438 0.568785 0.436692 Sb\n0.917562 0.431215 0.563308 Sb\n0.924068 0.924068 0.617177 Sb\n0.071610 0.071610 0.901773 Sb\n0.075932 0.075932 0.382823 Sb\n0.568785 0.082438 0.436692 Sb\n0.050383 0.476056 0.666836 O\n0.117616 0.117616 0.131365 O\n0.476056 0.050383 0.666836 O\n0.165495 0.656721 0.570807 O\n0.833514 0.833514 0.510018 O\n0.339970 0.339970 0.358221 O\n0.327035 0.930283 0.810487 O\n0.829104 0.170896 0.000000 O\n0.656721 0.165495 0.570807 O\n0.672965 0.069718 0.189513 O\n0.166486 0.166486 0.489982 O\n0.834505 0.343279 0.429193 O\n0.069718 0.672965 0.189513 O\n0.170896 0.829104 0.000000 O\n0.523944 0.949617 0.333164 O\n0.930283 0.327035 0.810487 O\n0.660030 0.660030 0.641779 O\n0.976684 0.976684 0.345789 O\n0.949617 0.523944 0.333164 O\n0.343279 0.834505 0.429193 O\n0.023316 0.023316 0.654211 O\n0.882384 0.882384 0.868635 O\n",
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{
"id": "mp-778219",
"created_at": "2022-09-04T14:41:54.897992Z",
"structure_string": "Li4 Cr3 Co3 Sn2 O16\n1.0\n5.853111 0.014082 0.038788\n-2.914331 5.083377 0.004342\n0.062511 0.044482 9.635864\nLi Cr Co Sn O\n4 3 3 2 16\ndirect\n0.339648 0.667263 0.891002 Li\n0.989695 0.996419 0.994495 Li\n0.994299 0.995305 0.495115 Li\n0.667511 0.334389 0.393338 Li\n0.167678 0.823931 0.217488 Cr\n0.168134 0.339678 0.214553 Cr\n0.338766 0.168178 0.715247 Cr\n0.659475 0.830936 0.214813 Co\n0.831003 0.660394 0.715227 Co\n0.829021 0.168635 0.715038 Co\n0.336066 0.669903 0.494939 Sn\n0.668275 0.335802 0.991276 Sn\n0.154886 0.839957 0.600176 O\n0.031930 0.525712 0.338433 O\n0.339378 0.680250 0.107962 O\n0.993359 0.988290 0.306245 O\n0.983798 0.995045 0.807354 O\n0.149696 0.314581 0.601960 O\n0.486337 0.967827 0.334605 O\n0.488832 0.523537 0.336687 O\n0.315513 0.151359 0.099770 O\n0.684062 0.844803 0.606984 O\n0.523866 0.488075 0.836654 O\n0.529043 0.032294 0.834339 O\n0.683533 0.338276 0.612406 O\n0.841275 0.680754 0.102773 O\n0.967791 0.481151 0.827567 O\n0.837128 0.157553 0.101393 O\n",
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"formula_full": "Li4 Cr3 Co3 Sn2 O16",
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{
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"structure_string": "Eu2 Ho1 Ta1 O6\n1.0\n0.000000 4.193895 4.193895\n4.193895 0.000000 4.193895\n4.193895 4.193895 0.000000\nEu Ho Ta O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Ta\n0.762161 0.237839 0.237839 O\n0.237839 0.762161 0.762161 O\n0.237839 0.762161 0.237839 O\n0.762161 0.237839 0.762161 O\n0.237839 0.237839 0.762161 O\n0.762161 0.762161 0.237839 O\n",
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{
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{
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{
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{
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"updated_at": "2021-11-28T01:35:37.237000Z",
"spacegroup": 71
},
{
"id": "mp-1226976",
"created_at": "2022-09-04T14:41:54.920918Z",
"structure_string": "Cd2 Ga1 Cu1 S4\n1.0\n1.989682 7.403737 0.000000\n-1.989682 7.403737 0.000000\n0.000000 3.156194 6.130959\nCd Ga Cu S\n2 1 1 4\ndirect\n0.004758 0.004758 0.338917 Cd\n0.501353 0.501353 0.824516 Cd\n0.248167 0.248167 0.406787 Ga\n0.749217 0.749217 0.924507 Cu\n0.924902 0.924902 0.743125 S\n0.424994 0.424994 0.241040 S\n0.197518 0.197518 0.134306 S\n0.699306 0.699306 0.636803 S\n",
"nsites": 8,
"nelements": 4,
"elements": [
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"Ga",
"Cu",
"S"
],
"chemical_system": "Cd-Cu-Ga-S",
"density": 4.471012139038889,
"density_atomic": 0.044289107167894144,
"volume": 180.63132249817227,
"volume_molar": 13.597340621861854,
"formula_full": "Cd2 Ga1 Cu1 S4",
"formula_reduced": "Cd2GaCuS4",
"formula_anonymous": "ABC2D4",
"energy": -31.78927595,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:33.151000Z",
"spacegroup": 8
},
{
"id": "mp-1565867",
"created_at": "2022-09-04T14:41:54.961897Z",
"structure_string": "Sr1 La3 Mn2 Cr2 O12\n1.0\n2.768511 1.598950 4.431106\n-5.699352 -3.270036 4.557057\n2.779467 -4.794532 -0.007629\nSr La Mn Cr O\n1 3 2 2 12\ndirect\n0.999849 0.749193 0.494489 Sr\n0.498217 0.251091 0.003848 La\n0.501483 0.749676 0.998594 La\n0.000441 0.250604 0.502040 La\n0.999702 0.999644 0.001361 Mn\n0.000003 0.501832 0.999059 Mn\n0.499651 0.500698 0.499506 Cr\n0.500146 0.998821 0.500585 Cr\n0.996345 0.767561 0.943305 O\n0.500547 0.248756 0.442869 O\n0.004449 0.233935 0.068220 O\n0.499310 0.750623 0.563159 O\n0.279177 0.467250 0.784719 O\n0.723371 0.035092 0.786721 O\n0.780464 0.972802 0.270852 O\n0.218517 0.521001 0.273145 O\n0.782043 0.463161 0.724393 O\n0.218310 0.040525 0.728186 O\n0.283736 0.972793 0.207167 O\n0.714238 0.524943 0.207780 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"La",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-La-Mn-O-Sr",
"density": 6.2429889346411125,
"density_atomic": 0.08261098968196165,
"volume": 242.0985401215579,
"volume_molar": 7.289757432012647,
"formula_full": "Sr1 La3 Mn2 Cr2 O12",
"formula_reduced": "SrLa3Mn2Cr2O12",
"formula_anonymous": "AB2C2D3E12",
"energy": -172.80134723,
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"energy_above_hull": null,
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"energy_uncorrected": -157.22334723,
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"updated_at": "2021-11-28T01:35:36.548000Z",
"spacegroup": 1
},
{
"id": "mp-1235569",
"created_at": "2022-09-04T14:41:53.810676Z",
"structure_string": "K2 Li1 H2 Se2 O6\n1.0\n4.969811 0.589220 -1.881358\n-0.107602 5.640438 -2.254264\n-0.047374 0.048367 8.367306\nK Li H Se O\n2 1 2 2 6\ndirect\n0.245416 0.596357 0.118830 K\n0.679506 0.382400 0.786027 K\n0.782358 0.791590 0.323686 Li\n0.204735 0.073478 0.049854 H\n0.661660 0.914928 0.055925 H\n0.055651 0.245181 0.375642 Se\n0.154624 0.840235 0.735374 Se\n0.144038 0.110548 0.931827 O\n0.699662 0.764249 0.079771 O\n0.879609 0.444214 0.264678 O\n0.058774 0.627947 0.779545 O\n0.284447 0.077581 0.265463 O\n0.887019 0.938582 0.585229 O\n",
"nsites": 13,
"nelements": 5,
"elements": [
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"Li",
"H",
"Se",
"O"
],
"chemical_system": "H-K-Li-O-Se",
"density": 2.408054648032104,
"density_atomic": 0.05527353300503392,
"volume": 235.1939399063934,
"volume_molar": 10.895161630886788,
"formula_full": "K2 Li1 H2 Se2 O6",
"formula_reduced": "K2LiH2(SeO3)2",
"formula_anonymous": "AB2C2D2E6",
"energy": -67.05356888,
"energy_per_atom": -5.157966836923077,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -62.93156888,
"band_gap": 0.7278,
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"is_magnetic": true,
"total_magnetization": 0.9988862,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.936000Z",
"spacegroup": 1
}
]
}