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{
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{
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"formula_full": "Nb5 V1 Fe2 Se20",
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},
{
"id": "mp-10078",
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"structure_string": "Tb2 Ti2 Ge2\n1.0\n-2.032433 2.032433 7.769312\n2.032433 -2.032433 7.769312\n2.032433 2.032433 -7.769312\nTb Ti Ge\n2 2 2\ndirect\n0.674146 0.674146 0.000000 Tb\n0.325854 0.325854 0.000000 Tb\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.121820 0.121820 0.000000 Ge\n0.878180 0.878180 0.000000 Ge\n",
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{
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"volume": 177.2784309234219,
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"formula_full": "U1 Co6 Ge6",
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{
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"created_at": "2022-09-04T14:46:19.532929Z",
"structure_string": "Nb1 Re2 W1\n1.0\n-4.719527 5.339326 7.527739\n4.719527 -5.339326 7.527739\n4.719527 5.339326 -7.527739\nNb Re W\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Nb\n0.000000 0.251254 0.251254 Re\n0.000000 0.748746 0.748746 Re\n0.000000 0.500000 0.500000 W\n",
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{
"id": "mp-720655",
"created_at": "2022-09-04T14:46:19.591691Z",
"structure_string": "Na4 Al2 Si6 Cl1 O24\n1.0\n8.403703 0.000000 0.000000\n-4.105380 8.223264 0.000000\n-2.399193 -3.732720 8.915497\nNa Al Si Cl O\n4 2 6 1 24\ndirect\n0.077810 0.933947 0.374056 Na\n0.426573 0.021299 0.044462 Na\n0.974597 0.661857 0.038184 Na\n0.963465 0.118973 0.713206 Na\n0.847483 0.597631 0.581436 Al\n0.405935 0.478368 0.580450 Al\n0.611469 0.359223 0.720691 Si\n0.033348 0.042784 0.086707 Si\n0.307980 0.551619 0.024421 Si\n0.814671 0.456258 0.256756 Si\n0.206585 0.583357 0.783213 Si\n0.107719 0.312472 0.261911 Si\n0.752483 0.891821 0.925334 Cl\n0.648628 0.514297 0.646008 O\n0.652454 0.097877 0.666901 O\n0.709171 0.412687 0.890639 O\n0.146285 0.945654 0.072934 O\n0.874993 0.821464 0.624372 O\n0.959430 0.375587 0.263746 O\n0.977958 0.802692 0.537482 O\n0.389410 0.968106 0.658361 O\n0.923893 0.644964 0.244343 O\n0.378804 0.943063 0.772748 O\n0.018107 0.102863 0.254482 O\n0.337816 0.595281 0.687513 O\n0.755287 0.450254 0.400235 O\n0.200894 0.132614 0.620213 O\n0.604700 0.312501 0.116009 O\n0.160977 0.412596 0.841311 O\n0.583814 0.988492 0.310610 O\n0.638506 0.212143 0.601434 O\n0.021580 0.592293 0.713079 O\n0.369620 0.288434 0.634408 O\n0.120449 0.250750 0.094111 O\n0.335460 0.722574 0.966184 O\n0.436152 0.885596 0.322659 O\n0.318491 0.442609 0.395392 O\n",
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],
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{
"id": "mp-1181288",
"created_at": "2022-09-04T14:46:19.547489Z",
"structure_string": "Na4 Mo4 As6 O32\n1.0\n7.757046 -0.145401 -1.622913\n-3.629219 10.670337 -2.641629\n0.026194 -0.347631 9.470703\nNa Mo As O\n4 4 6 32\ndirect\n0.829116 0.964909 0.216075 Na\n0.170884 0.035091 0.783925 Na\n0.281089 0.357328 0.470810 Na\n0.718911 0.642672 0.529190 Na\n0.565072 0.909112 0.850180 Mo\n0.434928 0.090888 0.149820 Mo\n0.740888 0.205410 0.939477 Mo\n0.259112 0.794590 0.060523 Mo\n0.101175 0.445294 0.187352 As\n0.898825 0.554706 0.812648 As\n0.802279 0.327514 0.370398 As\n0.197721 0.672486 0.629602 As\n0.481474 0.398589 0.153202 As\n0.518526 0.601411 0.846798 As\n0.628306 0.774468 0.899940 O\n0.371694 0.225532 0.100060 O\n0.533795 0.862276 0.655608 O\n0.466205 0.137724 0.344392 O\n0.795057 0.031541 0.941723 O\n0.204943 0.968459 0.058277 O\n0.490880 0.066482 0.900948 O\n0.509120 0.933518 0.099052 O\n0.734805 0.191165 0.753672 O\n0.265195 0.808835 0.246328 O\n0.004325 0.287477 0.045269 O\n0.995675 0.712523 0.954731 O\n0.712709 0.195195 0.190419 O\n0.287291 0.804805 0.809581 O\n0.685027 0.344025 0.004540 O\n0.314973 0.655975 0.995460 O\n0.324904 0.437395 0.272169 O\n0.675096 0.562605 0.727831 O\n0.021679 0.413070 0.348433 O\n0.978321 0.586930 0.651567 O\n0.663304 0.428006 0.326937 O\n0.336696 0.571994 0.673063 O\n0.810634 0.977725 0.492103 O\n0.189366 0.022275 0.507897 O\n0.719856 0.719444 0.187427 O\n0.280144 0.280556 0.812573 O\n0.090827 0.139171 0.371179 O\n0.909173 0.860829 0.628821 O\n0.162970 0.130038 0.511667 O\n0.837030 0.869962 0.488333 O\n0.368790 0.331884 0.735705 O\n0.631210 0.668116 0.264295 O\n",
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{
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"structure_string": "Ba1 Ca1 Nd1 Fe1 O6\n1.0\n-0.000000 -4.072127 -4.072127\n4.072127 -0.000000 -4.072127\n4.072127 -4.072127 0.000000\nBa Ca Nd Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n-0.000000 -0.000000 -0.000000 Ca\n0.250000 0.250000 0.250000 Nd\n0.500000 0.500000 0.500000 Fe\n0.729702 0.270298 0.270298 O\n0.270298 0.729702 0.729702 O\n0.729702 0.270298 0.729702 O\n0.270298 0.729702 0.270298 O\n0.729702 0.729702 0.270298 O\n0.270298 0.270298 0.729702 O\n",
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"formula_full": "Ba1 Ca1 Nd1 Fe1 O6",
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{
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"structure_string": "Mg1 Fe10 O9 F11\n1.0\n4.902600 -0.239889 0.001804\n-0.239572 4.897955 -0.009668\n0.007043 -0.031763 15.300754\nMg Fe O F\n1 10 9 11\ndirect\n0.493490 0.996454 0.290346 Mg\n0.991345 0.990301 0.997178 Fe\n0.995380 0.997454 0.186181 Fe\n0.994933 0.990468 0.410118 Fe\n0.030855 0.017846 0.605262 Fe\n0.040296 0.012676 0.791343 Fe\n0.493472 0.496674 0.100818 Fe\n0.494060 0.483355 0.492512 Fe\n0.499766 0.496937 0.298277 Fe\n0.446891 0.529536 0.699912 Fe\n0.505209 0.468120 0.907326 Fe\n0.201698 0.807813 0.703794 O\n0.302214 0.280780 0.000950 O\n0.340241 0.251800 0.198828 O\n0.332136 0.240997 0.397191 O\n0.330402 0.322348 0.595899 O\n0.318383 0.319428 0.802975 O\n0.687140 0.699191 0.997672 O\n0.650092 0.742639 0.198342 O\n0.661991 0.742910 0.399931 O\n0.174827 0.765643 0.088992 F\n0.146162 0.772917 0.304668 F\n0.177922 0.767420 0.496536 F\n0.178535 0.812316 0.896940 F\n0.696505 0.720811 0.597155 F\n0.703779 0.711456 0.799735 F\n0.812493 0.222040 0.088257 F\n0.826161 0.231196 0.496864 F\n0.844864 0.212392 0.306041 F\n0.813898 0.190561 0.896956 F\n0.814862 0.205517 0.707167 F\n",
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{
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"structure_string": "Rb2 O4\n1.0\n-2.781524 2.781524 5.557421\n2.781524 -2.781524 5.557421\n2.781524 2.781524 -5.557421\nRb O\n2 4\ndirect\n0.000000 0.000000 0.000000 Rb\n0.750000 0.250000 0.500000 Rb\n0.726430 0.726430 0.000000 O\n0.273570 0.273570 0.000000 O\n0.023570 0.523570 0.500000 O\n0.476430 0.976430 0.500000 O\n",
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"spacegroup": 141
},
{
"id": "mp-1212618",
"created_at": "2022-09-04T14:46:19.593479Z",
"structure_string": "Ga1 Se2 N1 O8\n1.0\n-2.559573 -4.433311 0.000000\n-2.559573 4.433311 0.000000\n0.000000 0.000000 -9.132042\nGa Se N O\n1 2 1 8\ndirect\n0.000000 0.000000 0.000000 Ga\n0.666667 0.333333 0.798130 Se\n0.333333 0.666667 0.201870 Se\n0.000000 0.000000 0.500000 N\n0.934962 0.262725 0.860490 O\n0.327763 0.065038 0.860490 O\n0.672237 0.737275 0.139510 O\n0.737275 0.672237 0.860490 O\n0.262725 0.934962 0.139510 O\n0.065038 0.327763 0.139510 O\n0.666667 0.333333 0.617917 O\n0.333333 0.666667 0.382083 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Se",
"N",
"O"
],
"chemical_system": "Ga-N-O-Se",
"density": 2.9616941084619146,
"density_atomic": 0.057901208912826366,
"volume": 207.24955877979502,
"volume_molar": 10.400716795165163,
"formula_full": "Ga1 Se2 N1 O8",
"formula_reduced": "GaSe2NO8",
"formula_anonymous": "ABC2D8",
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"updated_at": "2021-11-28T01:37:19.543000Z",
"spacegroup": 150
},
{
"id": "mp-1206728",
"created_at": "2022-09-04T14:46:19.563121Z",
"structure_string": "Tb1 Hg2\n1.0\n2.485180 -4.304458 0.000000\n2.485180 4.304458 0.000000\n0.000000 0.000000 3.467525\nTb Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.333333 0.666667 0.514821 Hg\n0.666667 0.333333 0.485179 Hg\n",
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"elements": [
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],
"chemical_system": "Hg-Tb",
"density": 12.536978969868105,
"density_atomic": 0.04043852754903869,
"volume": 74.18667745411804,
"volume_molar": 14.892087138180575,
"formula_full": "Tb1 Hg2",
"formula_reduced": "TbHg2",
"formula_anonymous": "AB2",
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"updated_at": "2021-11-28T01:37:28.300000Z",
"spacegroup": 164
}
]
}