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{
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{
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{
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{
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"created_at": "2022-09-04T14:48:13.717689Z",
"structure_string": "Sr12 Re8 N16\n1.0\n6.073549 0.000000 -0.000000\n0.000000 10.175914 0.000000\n-0.000000 0.000000 9.858759\nSr Re N\n12 8 16\ndirect\n0.623205 0.160627 0.417071 Sr\n0.876795 0.839373 0.417071 Sr\n0.623205 0.339373 0.082929 Sr\n0.876795 0.660627 0.082929 Sr\n0.376795 0.839373 0.582929 Sr\n0.123205 0.160627 0.582929 Sr\n0.376795 0.660627 0.917071 Sr\n0.123205 0.339373 0.917071 Sr\n0.750000 0.500000 0.403775 Sr\n0.750000 0.000000 0.096225 Sr\n0.250000 0.500000 0.596225 Sr\n0.250000 0.000000 0.903775 Sr\n0.750000 0.500000 0.737764 Re\n0.750000 0.000000 0.762236 Re\n0.250000 0.500000 0.262236 Re\n0.250000 0.000000 0.237764 Re\n0.624044 0.250000 0.750000 Re\n0.875956 0.750000 0.750000 Re\n0.375956 0.750000 0.250000 Re\n0.124044 0.250000 0.250000 Re\n0.879568 0.353129 0.638664 N\n0.620432 0.646871 0.638664 N\n0.879568 0.146871 0.861336 N\n0.620432 0.853129 0.861336 N\n0.120432 0.646871 0.361336 N\n0.379568 0.353129 0.361336 N\n0.120432 0.853129 0.138664 N\n0.379568 0.146871 0.138664 N\n0.509639 0.417193 0.841550 N\n0.990361 0.582807 0.841550 N\n0.509639 0.082807 0.658450 N\n0.990361 0.917193 0.658450 N\n0.490361 0.582807 0.158450 N\n0.009639 0.417193 0.158450 N\n0.490361 0.917193 0.341550 N\n0.009639 0.082807 0.341550 N\n",
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{
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"structure_string": "Mn5 O1 F11\n1.0\n-5.262974 -0.033281 -0.042921\n2.539357 -5.114164 0.015693\n0.167615 -2.862743 8.777978\nMn O F\n5 1 11\ndirect\n0.760667 0.559282 0.415702 Mn\n0.535784 0.089707 0.172158 Mn\n0.328995 0.596001 0.891433 Mn\n0.029929 0.062660 0.635709 Mn\n0.019162 0.011538 0.001517 Mn\n0.402877 0.259802 0.990000 O\n0.027287 0.270811 0.796893 F\n0.952594 0.331975 0.468073 F\n0.432609 0.295822 0.590830 F\n0.539456 0.340794 0.288589 F\n0.628241 0.823592 0.711409 F\n0.606702 0.820194 0.029618 F\n0.614707 0.829766 0.338017 F\n0.953889 0.303200 0.077516 F\n0.088876 0.810256 0.201361 F\n0.012955 0.797803 0.524496 F\n0.101589 0.820879 0.853688 F\n",
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{
"id": "mp-1028398",
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"structure_string": "Mg14 Co1 W1\n1.0\n6.238297 0.105909 0.000000\n-3.027428 5.243659 0.000000\n0.000000 0.000000 9.850439\nMg Co W\n14 1 1\ndirect\n0.167967 0.333983 0.625000 Mg\n0.168504 0.834251 0.625000 Mg\n0.664136 0.335508 0.125000 Mg\n0.663122 0.330547 0.625000 Mg\n0.664136 0.828627 0.125000 Mg\n0.663122 0.832574 0.625000 Mg\n0.326309 0.163686 0.354727 Mg\n0.326309 0.163686 0.895273 Mg\n0.326309 0.662624 0.354727 Mg\n0.326309 0.662624 0.895273 Mg\n0.853326 0.176663 0.361619 Mg\n0.853326 0.176663 0.888381 Mg\n0.846528 0.673265 0.370893 Mg\n0.846528 0.673265 0.879107 Mg\n0.158028 0.329013 0.125000 Co\n0.146039 0.823019 0.125000 W\n",
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{
"id": "mp-1037241",
"created_at": "2022-09-04T14:48:16.565595Z",
"structure_string": "Y1 Mg30 C1 O32\n1.0\n8.615545 0.000000 0.000000\n0.000000 8.615545 0.000000\n0.000000 0.000000 8.541685\nY Mg C O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.254499 0.000000 0.260766 Mg\n0.254499 0.000000 0.739234 Mg\n0.745501 0.000000 0.260766 Mg\n0.745501 0.000000 0.739234 Mg\n0.250276 0.500000 0.252324 Mg\n0.250276 0.500000 0.747676 Mg\n0.749724 0.500000 0.252324 Mg\n0.749724 0.500000 0.747676 Mg\n0.000000 0.254499 0.260766 Mg\n0.000000 0.254499 0.739234 Mg\n0.500000 0.250276 0.252324 Mg\n0.500000 0.250276 0.747676 Mg\n0.000000 0.745501 0.260766 Mg\n0.000000 0.745501 0.739234 Mg\n0.500000 0.749724 0.252324 Mg\n0.500000 0.749724 0.747676 Mg\n0.255999 0.255999 0.000000 Mg\n0.247512 0.247512 0.500000 Mg\n0.744001 0.255999 0.000000 Mg\n0.752488 0.247512 0.500000 Mg\n0.255999 0.744001 0.000000 Mg\n0.247512 0.752488 0.500000 Mg\n0.744001 0.744001 0.000000 Mg\n0.752488 0.752488 0.500000 Mg\n0.000000 0.000000 0.500000 C\n0.000000 0.258533 0.000000 O\n0.000000 0.270966 0.500000 O\n0.500000 0.251837 0.000000 O\n0.500000 0.253134 0.500000 O\n0.000000 0.741467 0.000000 O\n0.000000 0.729034 0.500000 O\n0.500000 0.748163 0.000000 O\n0.500000 0.746866 0.500000 O\n0.248889 0.248889 0.249627 O\n0.248889 0.248889 0.750373 O\n0.751111 0.248889 0.249627 O\n0.751111 0.248889 0.750373 O\n0.248889 0.751111 0.249627 O\n0.248889 0.751111 0.750373 O\n0.751111 0.751111 0.249627 O\n0.751111 0.751111 0.750373 O\n0.000000 0.000000 0.256727 O\n0.000000 0.000000 0.743273 O\n0.500000 0.000000 0.247448 O\n0.500000 0.000000 0.752552 O\n0.000000 0.500000 0.247448 O\n0.000000 0.500000 0.752552 O\n0.500000 0.500000 0.248892 O\n0.500000 0.500000 0.751108 O\n0.258533 0.000000 0.000000 O\n0.270966 0.000000 0.500000 O\n0.741467 0.000000 0.000000 O\n0.729034 0.000000 0.500000 O\n0.251837 0.500000 0.000000 O\n0.253134 0.500000 0.500000 O\n0.748163 0.500000 0.000000 O\n0.746866 0.500000 0.500000 O\n",
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{
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{
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"structure_string": "Nd46 Cd8 Ni14\n1.0\n4.971681 -8.611205 0.000000\n4.971681 8.611205 0.000000\n0.000000 0.000000 22.527765\nNd Cd Ni\n46 8 14\ndirect\n0.206666 0.413333 0.719637 Nd\n0.206666 0.793334 0.719637 Nd\n0.793334 0.586667 0.219637 Nd\n0.586667 0.793334 0.719637 Nd\n0.793334 0.206666 0.219637 Nd\n0.413333 0.206666 0.219637 Nd\n0.792908 0.585816 0.947245 Nd\n0.792908 0.207092 0.947245 Nd\n0.207092 0.414184 0.447245 Nd\n0.414184 0.207092 0.947245 Nd\n0.207092 0.792908 0.447245 Nd\n0.585816 0.792908 0.447245 Nd\n0.210790 0.421581 0.990493 Nd\n0.210790 0.789210 0.990493 Nd\n0.789210 0.578419 0.490493 Nd\n0.578419 0.789210 0.990493 Nd\n0.789210 0.210790 0.490493 Nd\n0.421581 0.210790 0.490493 Nd\n0.872820 0.745640 0.633797 Nd\n0.872820 0.127180 0.633797 Nd\n0.127180 0.254360 0.133797 Nd\n0.254360 0.127180 0.633797 Nd\n0.127180 0.872820 0.133797 Nd\n0.745640 0.872820 0.133797 Nd\n0.457524 0.915048 0.855918 Nd\n0.457524 0.542476 0.855918 Nd\n0.542476 0.084952 0.355918 Nd\n0.084952 0.542476 0.855918 Nd\n0.542476 0.457524 0.355918 Nd\n0.915048 0.457524 0.355918 Nd\n0.000000 0.000000 0.999398 Nd\n0.000000 0.000000 0.499398 Nd\n0.460396 0.920792 0.585666 Nd\n0.460396 0.539604 0.585666 Nd\n0.539604 0.079208 0.085666 Nd\n0.079208 0.539604 0.585666 Nd\n0.539604 0.460396 0.085666 Nd\n0.920792 0.460396 0.085666 Nd\n0.796538 0.593076 0.782308 Nd\n0.796538 0.203462 0.782308 Nd\n0.203462 0.406924 0.282308 Nd\n0.406924 0.203462 0.782308 Nd\n0.203462 0.796538 0.282308 Nd\n0.593076 0.796538 0.282308 Nd\n0.666667 0.333333 0.645486 Nd\n0.333333 0.666667 0.145486 Nd\n0.000000 0.000000 0.749194 Cd\n0.000000 0.000000 0.249194 Cd\n0.106685 0.213369 0.863155 Cd\n0.106685 0.893315 0.863155 Cd\n0.893315 0.786631 0.363155 Cd\n0.786631 0.893315 0.863155 Cd\n0.893315 0.106685 0.363155 Cd\n0.213369 0.106685 0.363155 Cd\n0.521317 0.042633 0.710434 Ni\n0.521317 0.478683 0.710434 Ni\n0.478683 0.957367 0.210434 Ni\n0.957367 0.478683 0.710434 Ni\n0.478683 0.521317 0.210434 Ni\n0.042633 0.521317 0.210434 Ni\n0.666667 0.333333 0.863214 Ni\n0.333333 0.666667 0.363214 Ni\n0.142755 0.285511 0.564490 Ni\n0.142755 0.857245 0.564490 Ni\n0.857245 0.714489 0.064490 Ni\n0.714489 0.857245 0.564490 Ni\n0.857245 0.142755 0.064490 Ni\n0.285511 0.142755 0.064490 Ni\n",
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"elements": [
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],
"chemical_system": "Cd-Nd-Ni",
"density": 7.193477251249793,
"density_atomic": 0.03525280077290965,
"volume": 1928.9247523350045,
"volume_molar": 17.08272996177873,
"formula_full": "Nd46 Cd8 Ni14",
"formula_reduced": "Nd23Cd4Ni7",
"formula_anonymous": "A4B7C23",
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"energy_uncorrected": -323.44671039,
"band_gap": 0.0,
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"total_magnetization": 0.4640096,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:06.479000Z",
"spacegroup": 186
},
{
"id": "mp-17591",
"created_at": "2022-09-04T14:48:14.073175Z",
"structure_string": "Sm8 Mo4 O24\n1.0\n5.697036 8.375329 0.000000\n-5.697036 8.375329 0.000000\n0.000000 1.709482 5.251124\nSm Mo O\n8 4 24\ndirect\n0.286426 0.054683 0.619672 Sm\n0.945317 0.713574 0.880328 Sm\n0.713574 0.945317 0.380328 Sm\n0.054683 0.286426 0.119672 Sm\n0.891490 0.108510 0.750000 Sm\n0.108510 0.891490 0.250000 Sm\n0.365977 0.634023 0.750000 Sm\n0.634023 0.365977 0.250000 Sm\n0.796961 0.508920 0.559627 Mo\n0.491080 0.203039 0.940373 Mo\n0.203039 0.491080 0.440373 Mo\n0.508920 0.796961 0.059627 Mo\n0.826288 0.384292 0.864915 O\n0.615708 0.173712 0.635085 O\n0.173712 0.615708 0.135085 O\n0.384292 0.826288 0.364915 O\n0.929934 0.525979 0.261121 O\n0.474021 0.070066 0.238879 O\n0.070066 0.474021 0.738879 O\n0.525979 0.929934 0.761121 O\n0.788181 0.677806 0.636826 O\n0.322194 0.211819 0.863174 O\n0.211819 0.322194 0.363174 O\n0.677806 0.788181 0.136826 O\n0.075448 0.108705 0.922033 O\n0.891295 0.924552 0.577967 O\n0.924552 0.891295 0.077967 O\n0.108705 0.075448 0.422033 O\n0.311505 0.837168 0.915799 O\n0.162832 0.688495 0.584201 O\n0.688495 0.162832 0.084201 O\n0.837168 0.311505 0.415799 O\n0.546177 0.613623 0.017528 O\n0.386377 0.453823 0.482472 O\n0.453823 0.386377 0.982472 O\n0.613623 0.546177 0.517528 O\n",
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"elements": [
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],
"chemical_system": "Mo-O-Sm",
"density": 6.5301041572626515,
"density_atomic": 0.07184050746824386,
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"formula_full": "Sm8 Mo4 O24",
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"updated_at": "2021-11-28T01:40:06.494000Z",
"spacegroup": 15
},
{
"id": "mp-1219669",
"created_at": "2022-09-04T14:48:13.898731Z",
"structure_string": "Pu2 O3\n1.0\n3.837773 0.000000 0.000000\n0.000000 3.837773 0.000000\n0.000000 0.000000 5.478734\nPu O\n2 3\ndirect\n0.500000 0.000000 0.766139 Pu\n0.000000 0.500000 0.233861 Pu\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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"volume": 80.69354248239391,
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}
]
}