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{
"id": "mp-981550",
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{
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{
"id": "mp-1190287",
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"structure_string": "Li4 C4 O8\n1.0\n3.558854 0.000000 -0.305117\n0.000000 5.199871 0.000000\n0.041626 0.000000 9.132252\nLi C O\n4 4 8\ndirect\n0.547788 0.487009 0.209044 Li\n0.047788 0.012991 0.709044 Li\n0.452212 0.512991 0.790956 Li\n0.952212 0.987009 0.290956 Li\n0.393021 0.631479 0.492853 C\n0.893021 0.868521 0.992853 C\n0.606979 0.368521 0.507147 C\n0.106979 0.131479 0.007147 C\n0.359734 0.733806 0.366391 O\n0.859734 0.766194 0.866391 O\n0.640266 0.266194 0.633609 O\n0.140266 0.233806 0.133609 O\n0.269203 0.718981 0.608699 O\n0.769203 0.781019 0.108699 O\n0.730797 0.281019 0.391301 O\n0.230797 0.218981 0.891301 O\n",
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"elements": [
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],
"chemical_system": "C-Li-O",
"density": 2.001737964557316,
"density_atomic": 0.09463889690084229,
"volume": 169.06367808538562,
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"formula_full": "Li4 C4 O8",
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"spacegroup": 14
},
{
"id": "mp-1101358",
"created_at": "2022-09-04T14:44:15.283220Z",
"structure_string": "Sr4 Ca2 I12\n1.0\n8.491209 0.000000 0.000000\n0.000000 7.658465 0.000000\n0.000000 7.523328 11.652817\nSr Ca I\n4 2 12\ndirect\n0.607476 0.701366 0.247562 Sr\n0.107476 0.298634 0.252438 Sr\n0.892524 0.701366 0.747562 Sr\n0.392524 0.298634 0.752438 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.318131 0.756832 0.067672 I\n0.819429 0.594757 0.075647 I\n0.453140 0.100772 0.250185 I\n0.953140 0.899228 0.249815 I\n0.319429 0.405243 0.424353 I\n0.818131 0.243168 0.432328 I\n0.181869 0.756832 0.567672 I\n0.680571 0.594757 0.575647 I\n0.046860 0.100772 0.750185 I\n0.546860 0.899228 0.749815 I\n0.180571 0.405243 0.924353 I\n0.681869 0.243168 0.932328 I\n",
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],
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"density": 4.280731821682263,
"density_atomic": 0.02375364799518618,
"volume": 757.7783422423288,
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"formula_full": "Sr4 Ca2 I12",
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"spacegroup": 14
},
{
"id": "mp-850877",
"created_at": "2022-09-04T14:44:15.300844Z",
"structure_string": "Mn8 O13 F3\n1.0\n4.519990 0.000000 0.000000\n0.029507 5.001124 0.000000\n0.143466 0.008471 11.076251\nMn O F\n8 13 3\ndirect\n0.969388 0.244139 0.575809 Mn\n0.989510 0.743378 0.918197 Mn\n0.994702 0.762385 0.426011 Mn\n0.999415 0.264210 0.075335 Mn\n0.517962 0.738823 0.183069 Mn\n0.503571 0.241116 0.834541 Mn\n0.498075 0.761032 0.676074 Mn\n0.514279 0.239476 0.316263 Mn\n0.777968 0.075220 0.947808 O\n0.761220 0.582548 0.553997 O\n0.765226 0.083766 0.439458 O\n0.771531 0.582197 0.057664 O\n0.718097 0.573770 0.803291 O\n0.713454 0.079331 0.697100 O\n0.741504 0.572413 0.304585 O\n0.743688 0.072879 0.194477 O\n0.263266 0.922503 0.806446 O\n0.277055 0.920362 0.305155 O\n0.281176 0.421242 0.194398 O\n0.228790 0.423967 0.944597 O\n0.219081 0.928186 0.555452 O\n0.254720 0.425421 0.689162 F\n0.246404 0.420460 0.438873 F\n0.249919 0.921174 0.062238 F\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.6722614356867975,
"density_atomic": 0.09585468761603813,
"volume": 250.37899133463338,
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"formula_full": "Mn8 O13 F3",
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"formula_anonymous": "A3B8C13",
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"updated_at": "2021-11-28T01:36:35.043000Z",
"spacegroup": 1
},
{
"id": "mp-1022111",
"created_at": "2022-09-04T14:44:15.301895Z",
"structure_string": "Mg12 Ti2 Cu2\n1.0\n4.854496 0.000000 0.000000\n0.000000 6.145224 0.000000\n0.000000 0.000000 10.812392\nMg Ti Cu\n12 2 2\ndirect\n0.000000 0.742302 0.086524 Mg\n0.000000 0.257698 0.086524 Mg\n0.000000 0.000000 0.331796 Mg\n0.500000 0.259507 0.417642 Mg\n0.500000 0.740493 0.417642 Mg\n0.500000 0.000000 0.166057 Mg\n0.000000 0.242302 0.586524 Mg\n0.000000 0.757698 0.586524 Mg\n0.000000 0.500000 0.831796 Mg\n0.500000 0.759507 0.917642 Mg\n0.500000 0.240493 0.917642 Mg\n0.500000 0.500000 0.666057 Mg\n0.500000 0.500000 0.177649 Ti\n0.500000 0.000000 0.677649 Ti\n0.000000 0.500000 0.316166 Cu\n0.000000 0.000000 0.816166 Cu\n",
"nsites": 16,
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],
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"density": 2.648616076266586,
"density_atomic": 0.049603958392612044,
"volume": 322.55490324705664,
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"formula_full": "Mg12 Ti2 Cu2",
"formula_reduced": "Mg6TiCu",
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"spacegroup": 38
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{
"id": "mp-1213732",
"created_at": "2022-09-04T14:44:15.304125Z",
"structure_string": "Cr2 Sn8 Au2\n1.0\n6.882947 0.000000 0.000000\n0.000000 6.882947 0.000000\n0.000000 0.000000 5.601683\nCr Sn Au\n2 8 2\ndirect\n0.500000 0.500000 0.250000 Cr\n0.500000 0.500000 0.750000 Cr\n0.369877 0.177857 0.000000 Sn\n0.630123 0.822143 0.000000 Sn\n0.177857 0.630123 0.000000 Sn\n0.369877 0.822143 0.500000 Sn\n0.822143 0.369877 0.000000 Sn\n0.630123 0.177857 0.500000 Sn\n0.177857 0.369877 0.500000 Sn\n0.822143 0.630123 0.500000 Sn\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.500000 Au\n",
"nsites": 12,
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"density": 9.0579911936728,
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"volume": 265.3795047236087,
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"formula_full": "Cr2 Sn8 Au2",
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{
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"structure_string": "Tm2 Ga2 Ag2\n1.0\n2.272233 5.236666 0.000000\n-2.272233 5.236666 0.000000\n0.000000 4.725173 5.245870\nTm Ga Ag\n2 2 2\ndirect\n0.464390 0.464390 0.290559 Tm\n0.535610 0.535610 0.709441 Tm\n0.159481 0.159481 0.882195 Ga\n0.840519 0.840519 0.117805 Ga\n0.825858 0.825858 0.721507 Ag\n0.174142 0.174142 0.278493 Ag\n",
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{
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"created_at": "2022-09-04T14:44:15.333301Z",
"structure_string": "Mn4 P2 O10\n1.0\n-0.180130 5.597264 -0.135213\n3.032616 -3.032104 6.276173\n5.598169 -0.178579 0.132571\nMn P O\n4 2 10\ndirect\n0.500243 0.999612 0.500408 Mn\n0.999946 0.999943 0.499745 Mn\n0.500343 0.500011 0.999853 Mn\n0.499460 0.499716 0.500005 Mn\n0.118646 0.750399 0.118437 P\n0.881209 0.249662 0.881661 P\n0.350348 0.250186 0.350029 O\n0.650118 0.749798 0.649667 O\n0.816408 0.100447 0.192228 O\n0.285996 0.624114 0.180362 O\n0.808110 0.600734 0.183182 O\n0.180126 0.877352 0.285046 O\n0.819993 0.122847 0.714952 O\n0.713765 0.375923 0.819605 O\n0.191712 0.399555 0.816918 O\n0.183578 0.899700 0.807903 O\n",
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{
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"updated_at": "2021-11-28T01:36:31.222000Z",
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{
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"structure_string": "Sc2 Mn6 N6\n1.0\n7.411656 -0.039953 0.000000\n-3.738363 6.390099 0.000000\n0.000000 0.000000 3.785462\nSc Mn N\n2 6 6\ndirect\n0.668745 0.330040 0.750000 Sc\n0.331255 0.669960 0.250000 Sc\n0.864474 0.732368 0.250000 Mn\n0.869156 0.131691 0.250000 Mn\n0.266990 0.134792 0.250000 Mn\n0.135526 0.267632 0.750000 Mn\n0.130844 0.868309 0.750000 Mn\n0.733010 0.865208 0.750000 Mn\n0.826169 0.656614 0.750000 N\n0.831776 0.169574 0.750000 N\n0.342626 0.172889 0.750000 N\n0.173831 0.343386 0.250000 N\n0.168224 0.830426 0.250000 N\n0.657374 0.827111 0.250000 N\n",
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"formula_full": "Sc2 Mn6 N6",
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{
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"created_at": "2022-09-04T14:44:15.486089Z",
"structure_string": "Sr2 Hg1 Bi1\n1.0\n-6.507911 6.826426 9.615261\n6.507911 -6.826426 9.615261\n6.507911 6.826426 -9.615261\nSr Hg Bi\n2 1 1\ndirect\n0.000000 0.269462 0.269462 Sr\n0.000000 0.730538 0.730538 Sr\n0.000000 0.000000 0.000000 Hg\n0.000000 0.500000 0.500000 Bi\n",
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]
}