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{
"id": "mp-1177334",
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"structure_string": "Li8 Mn2 Fe6 B8 O24\n1.0\n5.220565 0.000000 0.000000\n0.079871 5.997988 0.000000\n0.304350 2.302478 15.953347\nLi Mn Fe B O\n8 2 6 8 24\ndirect\n0.850347 0.063968 0.389631 Li\n0.152188 0.437007 0.109774 Li\n0.652218 0.186721 0.860336 Li\n0.349644 0.312741 0.640033 Li\n0.650903 0.687474 0.358210 Li\n0.349523 0.812382 0.141246 Li\n0.847218 0.561174 0.892579 Li\n0.151032 0.935335 0.608674 Li\n0.166095 0.025525 0.790024 Mn\n0.667426 0.775995 0.540427 Mn\n0.660750 0.276833 0.041458 Fe\n0.326891 0.223800 0.461073 Fe\n0.160825 0.524940 0.291112 Fe\n0.838714 0.472805 0.710438 Fe\n0.840412 0.975176 0.208795 Fe\n0.326699 0.724078 0.959985 Fe\n0.330691 0.038955 0.297139 B\n0.827474 0.286538 0.547157 B\n0.670806 0.461224 0.202346 B\n0.170374 0.212051 0.953011 B\n0.829002 0.786767 0.048051 B\n0.331840 0.537080 0.797633 B\n0.169632 0.714508 0.450796 B\n0.670204 0.964000 0.702348 B\n0.590696 0.014083 0.308868 O\n0.183970 0.172424 0.345063 O\n0.708347 0.169347 0.490420 O\n0.292319 0.329265 0.009748 O\n0.783584 0.085442 0.759026 O\n0.819546 0.329049 0.153997 O\n0.321165 0.079073 0.905766 O\n0.090181 0.266809 0.558844 O\n0.410685 0.485243 0.190786 O\n0.910763 0.234997 0.940545 O\n0.681210 0.417816 0.596071 O\n0.209622 0.422881 0.740002 O\n0.793025 0.576465 0.259507 O\n0.320559 0.579501 0.404321 O\n0.091926 0.765746 0.059716 O\n0.591341 0.515078 0.809355 O\n0.909353 0.734555 0.437559 O\n0.682728 0.921061 0.096165 O\n0.183737 0.668351 0.846412 O\n0.207899 0.922651 0.240206 O\n0.707170 0.667558 0.992613 O\n0.285640 0.833203 0.507952 O\n0.823453 0.828043 0.657193 O\n0.410170 0.984284 0.687591 O\n",
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"formula_full": "Li8 Mn2 Fe6 B8 O24",
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"spacegroup": 1
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{
"id": "mp-1185881",
"created_at": "2022-09-04T14:47:24.872085Z",
"structure_string": "Mg1 Hg3\n1.0\n3.511034 0.000000 0.000000\n0.000000 5.216129 0.000000\n0.000000 0.000000 5.315846\nMg Hg\n1 3\ndirect\n0.000000 0.500000 0.335457 Mg\n0.500000 0.000000 0.488776 Hg\n0.000000 0.000000 0.007185 Hg\n0.500000 0.500000 0.835247 Hg\n",
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"elements": [
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"density": 10.67873256299397,
"density_atomic": 0.04108698201012276,
"volume": 97.35443696045878,
"volume_molar": 14.657053074660734,
"formula_full": "Mg1 Hg3",
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"updated_at": "2021-11-28T01:38:04.990000Z",
"spacegroup": 25
},
{
"id": "mp-1523233",
"created_at": "2022-09-04T14:47:41.539933Z",
"structure_string": "Sr2 Sm2 Eu2 Nb2 O12\n1.0\n5.864820 -0.003763 0.024845\n0.001124 6.013527 0.011245\n0.043011 0.022672 8.390849\nSr Sm Eu Nb O\n2 2 2 2 12\ndirect\n0.510825 0.546824 0.249747 Sr\n0.489175 0.453176 0.750253 Sr\n0.500000 0.000000 -0.000000 Sm\n0.000000 0.500000 0.500000 Sm\n0.986991 0.051401 0.249345 Eu\n0.013009 0.948599 0.750655 Eu\n0.000000 0.500000 -0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.180372 0.217453 0.944119 O\n0.316005 0.720635 0.554722 O\n0.819628 0.782547 0.055881 O\n0.683995 0.279365 0.445278 O\n0.279255 0.689161 0.948968 O\n0.219582 0.186349 0.554160 O\n0.720745 0.310839 0.051032 O\n0.780418 0.813651 0.445840 O\n0.396165 0.968609 0.268737 O\n0.094467 0.461215 0.231875 O\n0.603835 0.031391 0.731263 O\n0.905533 0.538785 0.768125 O\n",
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"formula_full": "Sr2 Sm2 Eu2 Nb2 O12",
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"updated_at": "2021-11-28T01:38:18.395000Z",
"spacegroup": 2
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{
"id": "mp-772782",
"created_at": "2022-09-04T14:47:36.107665Z",
"structure_string": "K4 Ce2 P2 C2 O14\n1.0\n7.392659 0.000000 0.000000\n0.000000 5.812015 0.000000\n0.000000 0.431876 10.085980\nK Ce P C O\n4 2 2 2 14\ndirect\n0.009513 0.242819 0.783618 K\n0.490487 0.242819 0.783618 K\n0.509513 0.757181 0.216382 K\n0.990487 0.757181 0.216382 K\n0.750000 0.777409 0.626260 Ce\n0.250000 0.222591 0.373740 Ce\n0.250000 0.708395 0.574286 P\n0.750000 0.291605 0.425714 P\n0.750000 0.728525 0.911718 C\n0.250000 0.271475 0.088282 C\n0.250000 0.298800 0.964065 O\n0.750000 0.932899 0.849764 O\n0.750000 0.552329 0.832059 O\n0.076230 0.784808 0.646703 O\n0.423770 0.784808 0.646703 O\n0.750000 0.183235 0.571187 O\n0.250000 0.439314 0.566593 O\n0.750000 0.560686 0.433407 O\n0.250000 0.816765 0.428813 O\n0.576230 0.215192 0.353297 O\n0.923770 0.215192 0.353297 O\n0.250000 0.447671 0.167941 O\n0.250000 0.067101 0.150236 O\n0.750000 0.701200 0.035935 O\n",
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"elements": [
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],
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"density": 2.860772191562627,
"density_atomic": 0.05538163060563674,
"volume": 433.3566877237681,
"volume_molar": 10.8738957198329,
"formula_full": "K4 Ce2 P2 C2 O14",
"formula_reduced": "K2CePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -180.45651434,
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"updated_at": "2021-11-28T01:38:14.085000Z",
"spacegroup": 11
},
{
"id": "mp-1220341",
"created_at": "2022-09-04T14:47:25.092165Z",
"structure_string": "Nd2 Ge3 Ir1\n1.0\n0.000000 0.000000 -4.177032\n-2.179306 -3.773907 0.000000\n-6.374866 3.679755 0.000000\nNd Ge Ir\n2 3 1\ndirect\n0.000000 0.000010 0.011677 Nd\n0.000000 0.500179 0.495078 Nd\n0.500000 0.499902 0.834417 Ge\n0.500000 0.499900 0.175770 Ge\n0.500000 0.000032 0.657552 Ge\n0.500000 0.999778 0.325505 Ir\n",
"nsites": 6,
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],
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"density": 8.658106242596904,
"density_atomic": 0.044779931773569814,
"volume": 133.98859181695636,
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"formula_full": "Nd2 Ge3 Ir1",
"formula_reduced": "Nd2Ge3Ir",
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{
"id": "mp-1079892",
"created_at": "2022-09-04T14:47:36.128372Z",
"structure_string": "Al2 W4 C2\n1.0\n1.503654 -2.604406 0.000000\n1.503654 2.604406 0.000000\n0.000000 0.000000 13.735535\nAl W C\n2 4 2\ndirect\n0.333333 0.666667 0.750000 Al\n0.666667 0.333333 0.250000 Al\n0.333333 0.666667 0.409887 W\n0.666667 0.333333 0.590113 W\n0.666667 0.333333 0.909887 W\n0.333333 0.666667 0.090113 W\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
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"density": 12.554269370297833,
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"formula_full": "Al2 W4 C2",
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{
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"structure_string": "Cr4 In2 S8\n1.0\n-3.626342 3.729127 5.226881\n3.626342 -3.729127 5.226881\n3.626342 3.729127 -5.226881\nCr In S\n4 2 8\ndirect\n0.620790 0.370790 0.250000 Cr\n0.379210 0.629210 0.750000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.227186 0.251983 0.975203 S\n0.776780 0.251983 0.524797 S\n0.766224 0.267870 0.001646 S\n0.766224 0.764578 0.498354 S\n0.772814 0.748017 0.024797 S\n0.223220 0.748017 0.475203 S\n0.233776 0.732130 0.998354 S\n0.233776 0.235422 0.501646 S\n",
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{
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"structure_string": "Zr3 S2\n1.0\n3.869471 -2.902538 0.000000\n3.869471 2.902538 0.000000\n1.692241 0.000000 4.531429\nZr S\n3 2\ndirect\n0.161273 0.838727 0.500000 Zr\n0.500000 0.161273 0.838727 Zr\n0.838727 0.500000 0.161273 Zr\n0.334977 0.334977 0.334977 S\n0.665023 0.665023 0.665023 S\n",
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{
"id": "mp-768457",
"created_at": "2022-09-04T14:47:24.890656Z",
"structure_string": "Sb8 S12 O48\n1.0\n9.214866 0.000000 0.000000\n0.000000 9.230314 0.000000\n0.000000 9.225891 12.773321\nSb S O\n8 12 48\ndirect\n0.463542 0.369512 0.381391 Sb\n0.963542 0.630488 0.118609 Sb\n0.535629 0.864747 0.883564 Sb\n0.035629 0.135253 0.616436 Sb\n0.964371 0.864747 0.383564 Sb\n0.464371 0.135253 0.116436 Sb\n0.036458 0.369512 0.881391 Sb\n0.536458 0.630488 0.618609 Sb\n0.754466 0.455887 0.506277 S\n0.617181 0.746007 0.153848 S\n0.893272 0.052149 0.846214 S\n0.117181 0.253993 0.346152 S\n0.393272 0.947851 0.653786 S\n0.254466 0.544113 0.993723 S\n0.745534 0.455887 0.006277 S\n0.606728 0.052149 0.346214 S\n0.882819 0.746007 0.653848 S\n0.106728 0.947851 0.153786 S\n0.382819 0.253993 0.846152 S\n0.245534 0.544113 0.493723 S\n0.133455 0.405612 0.558926 O\n0.116925 0.790604 0.149681 O\n0.301406 0.526891 0.411383 O\n0.404270 0.116961 0.825710 O\n0.635416 0.476319 0.436651 O\n0.766870 0.672165 0.189234 O\n0.598512 0.826177 0.041103 O\n0.010793 0.087499 0.769465 O\n0.752627 0.028904 0.810003 O\n0.820006 0.273629 0.559100 O\n0.934902 0.889995 0.949933 O\n0.507439 0.599394 0.214693 O\n0.007439 0.400606 0.285307 O\n0.434902 0.110005 0.550067 O\n0.320006 0.726371 0.940900 O\n0.252627 0.971096 0.689997 O\n0.098512 0.173823 0.458897 O\n0.510793 0.912501 0.730535 O\n0.266870 0.327835 0.310766 O\n0.135416 0.523681 0.063349 O\n0.801406 0.473109 0.088617 O\n0.616925 0.209396 0.350319 O\n0.904270 0.883039 0.674290 O\n0.633455 0.594388 0.941074 O\n0.366545 0.405612 0.058926 O\n0.095730 0.116961 0.325710 O\n0.383075 0.790604 0.649681 O\n0.198594 0.526891 0.911383 O\n0.864584 0.476319 0.936651 O\n0.733130 0.672165 0.689234 O\n0.489207 0.087499 0.269465 O\n0.901488 0.826177 0.541103 O\n0.747373 0.028904 0.310003 O\n0.679994 0.273629 0.059100 O\n0.565098 0.889995 0.449933 O\n0.992561 0.599394 0.714693 O\n0.492561 0.400606 0.785307 O\n0.065098 0.110005 0.050067 O\n0.179994 0.726371 0.440900 O\n0.247373 0.971096 0.189997 O\n0.989207 0.912501 0.230535 O\n0.401488 0.173823 0.958897 O\n0.233130 0.327835 0.810766 O\n0.364584 0.523681 0.563349 O\n0.595730 0.883039 0.174290 O\n0.698594 0.473109 0.588617 O\n0.883075 0.209396 0.850319 O\n0.866545 0.594388 0.441074 O\n",
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"formula_full": "Sb8 S12 O48",
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},
{
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},
{
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{
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}