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{
"id": "mp-1205363",
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"structure_string": "Ba4 Nd2 Ga2 Se10\n1.0\n7.438302 0.000000 0.000000\n-2.713904 8.519871 0.000000\n-2.154213 -3.100230 8.881352\nBa Nd Ga Se\n4 2 2 10\ndirect\n0.635048 0.978630 0.294747 Ba\n0.364952 0.021370 0.705253 Ba\n0.338344 0.508674 0.704004 Ba\n0.661656 0.491326 0.295996 Ba\n0.997040 0.731511 0.997177 Nd\n0.002960 0.268489 0.002823 Nd\n0.803716 0.870702 0.686358 Ga\n0.196284 0.129298 0.313642 Ga\n0.988201 0.686893 0.678817 Se\n0.011799 0.313107 0.321183 Se\n0.981817 0.147077 0.683175 Se\n0.018183 0.852923 0.316825 Se\n0.703998 0.904729 0.920142 Se\n0.296002 0.095271 0.079858 Se\n0.698122 0.408226 0.944672 Se\n0.301878 0.591774 0.055328 Se\n0.488216 0.739465 0.491802 Se\n0.511784 0.260535 0.508198 Se\n",
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{
"id": "mp-1197711",
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"structure_string": "Si1 W12 C16 N4 O40\n1.0\n-7.107917 7.107917 6.356453\n7.107917 -7.107917 6.356453\n7.107917 7.107917 -6.356453\nSi W C N O\n1 12 16 4 40\ndirect\n0.000000 0.000000 0.000000 Si\n0.550049 0.809664 0.964055 W\n0.845610 0.585995 0.035945 W\n0.414005 0.449951 0.259615 W\n0.190336 0.154390 0.740385 W\n0.744831 0.811204 0.212699 W\n0.598505 0.532132 0.787301 W\n0.467868 0.255169 0.066373 W\n0.188796 0.401495 0.933627 W\n0.460881 0.762799 0.206480 W\n0.556318 0.254401 0.793520 W\n0.745599 0.539119 0.301918 W\n0.237201 0.443682 0.698082 W\n0.113642 0.946593 0.948766 C\n0.997827 0.164876 0.051234 C\n0.835124 0.886358 0.832951 C\n0.053407 0.002173 0.167049 C\n0.243472 0.960030 0.972038 C\n0.987992 0.271434 0.027962 C\n0.728566 0.756528 0.716558 C\n0.039970 0.012008 0.283442 C\n0.115027 0.835330 0.871534 C\n0.963796 0.243493 0.128466 C\n0.756507 0.884973 0.720302 C\n0.164670 0.036204 0.279698 C\n0.011520 0.598327 0.684090 C\n0.914238 0.327430 0.315910 C\n0.672570 0.988480 0.586807 C\n0.401672 0.085762 0.413193 C\n0.048427 0.708522 0.770126 N\n0.938396 0.278301 0.229874 N\n0.721699 0.951573 0.660095 N\n0.291478 0.061604 0.339905 N\n0.570216 0.931635 0.905387 O\n0.026248 0.664829 0.094613 O\n0.335171 0.429784 0.361419 O\n0.068365 0.973752 0.638581 O\n0.965541 0.995130 0.340630 O\n0.654500 0.624911 0.659370 O\n0.375089 0.034459 0.029589 O\n0.004870 0.345500 0.970411 O\n0.400095 0.845343 0.292250 O\n0.553093 0.107845 0.707750 O\n0.892155 0.599905 0.445248 O\n0.154657 0.446907 0.554752 O\n0.834332 0.744875 0.124440 O\n0.620435 0.709892 0.875560 O\n0.290108 0.165668 0.910543 O\n0.255125 0.379565 0.089457 O\n0.364205 0.643020 0.827228 O\n0.815791 0.536977 0.172772 O\n0.463023 0.635795 0.278814 O\n0.356980 0.184209 0.721186 O\n0.742338 0.921685 0.116549 O\n0.805136 0.625789 0.883451 O\n0.374211 0.257662 0.179347 O\n0.078315 0.194864 0.820653 O\n0.771437 0.717769 0.314507 O\n0.403262 0.456929 0.685493 O\n0.543071 0.228563 0.946332 O\n0.282231 0.596738 0.053668 O\n0.477210 0.847228 0.086097 O\n0.761132 0.391113 0.913903 O\n0.608887 0.522790 0.370018 O\n0.152772 0.238868 0.629982 O\n0.669561 0.887307 0.314092 O\n0.573215 0.355469 0.685908 O\n0.644531 0.330439 0.217746 O\n0.112693 0.426785 0.782254 O\n0.562654 0.676542 0.083819 O\n0.592723 0.478835 0.916181 O\n0.521165 0.437346 0.113888 O\n0.323458 0.407277 0.886112 O\n",
"nsites": 73,
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],
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"volume_molar": 10.597113099428418,
"formula_full": "Si1 W12 C16 N4 O40",
"formula_reduced": "SiW12C16(NO10)4",
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"energy": -626.1888700599999,
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"spacegroup": 82
},
{
"id": "mp-1338560",
"created_at": "2022-09-04T14:48:25.511170Z",
"structure_string": "Ca12 Ge12 Bi8 O48\n1.0\n-6.566574 6.566574 6.566574\n6.566574 -6.566574 6.566574\n6.566574 6.566574 -6.566574\nCa Ge Bi O\n12 12 8 48\ndirect\n0.250000 0.875000 0.625000 Ca\n0.750000 0.625000 0.875000 Ca\n0.625000 0.875000 0.750000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.250000 0.875000 Ca\n0.875000 0.750000 0.625000 Ca\n0.750000 0.125000 0.375000 Ca\n0.250000 0.375000 0.125000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.375000 0.750000 0.125000 Ca\n0.125000 0.250000 0.375000 Ca\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.500000 0.500000 0.500000 Bi\n0.500000 0.000000 0.500000 Bi\n0.000000 0.500000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.500000 Bi\n0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.000000 Bi\n0.000000 0.000000 0.000000 Bi\n0.406009 0.799411 0.776351 O\n0.870343 0.393403 0.093991 O\n0.106597 0.976940 0.700589 O\n0.523060 0.629657 0.723649 O\n0.700589 0.093991 0.723649 O\n0.629657 0.723649 0.523060 O\n0.629657 0.406009 0.106597 O\n0.723649 0.523060 0.629657 O\n0.799411 0.523060 0.393403 O\n0.976940 0.776351 0.870343 O\n0.776351 0.870343 0.976940 O\n0.723649 0.700589 0.093991 O\n0.406009 0.106597 0.629657 O\n0.393403 0.799411 0.523060 O\n0.093991 0.723649 0.700589 O\n0.106597 0.629657 0.406009 O\n0.523060 0.393403 0.799411 O\n0.093991 0.870343 0.393403 O\n0.976940 0.700589 0.106597 O\n0.200589 0.476940 0.606597 O\n0.700589 0.106597 0.976940 O\n0.776351 0.406009 0.799411 O\n0.393403 0.093991 0.870343 O\n0.870343 0.976940 0.776351 O\n0.593991 0.200589 0.223649 O\n0.129657 0.606597 0.906009 O\n0.893403 0.023060 0.299411 O\n0.476940 0.370343 0.276351 O\n0.299411 0.906009 0.276351 O\n0.370343 0.276351 0.476940 O\n0.370343 0.593991 0.893403 O\n0.276351 0.476940 0.370343 O\n0.129657 0.023060 0.223649 O\n0.606597 0.906009 0.129657 O\n0.223649 0.593991 0.200589 O\n0.200589 0.223649 0.593991 O\n0.299411 0.893403 0.023060 O\n0.023060 0.299411 0.893403 O\n0.906009 0.129657 0.606597 O\n0.476940 0.606597 0.200589 O\n0.893403 0.370343 0.593991 O\n0.906009 0.276351 0.299411 O\n0.606597 0.200589 0.476940 O\n0.593991 0.893403 0.370343 O\n0.276351 0.299411 0.906009 O\n0.223649 0.129657 0.023060 O\n0.023060 0.223649 0.129657 O\n0.799411 0.776351 0.406009 O\n",
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],
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"formula_full": "Ca12 Ge12 Bi8 O48",
"formula_reduced": "Ca3Ge3(BiO6)2",
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"energy": -544.78010875,
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"spacegroup": 230
},
{
"id": "mp-1383750",
"created_at": "2022-09-04T14:48:25.134448Z",
"structure_string": "Mg2 Ti4 O10\n1.0\n3.425265 0.000000 0.000000\n0.000000 4.859508 0.000000\n0.000000 0.000000 11.895194\nMg Ti O\n2 4 10\ndirect\n0.500000 0.136976 0.000000 Mg\n0.000000 0.863024 0.500000 Mg\n0.000000 0.597885 0.852271 Ti\n0.500000 0.402115 0.647729 Ti\n0.500000 0.402115 0.352271 Ti\n0.000000 0.597885 0.147729 Ti\n0.500000 0.566734 0.500000 O\n0.000000 0.433266 0.000000 O\n0.500000 0.437092 0.823664 O\n0.000000 0.562908 0.676336 O\n0.500000 0.437092 0.176336 O\n0.000000 0.562908 0.323664 O\n0.000000 0.943639 0.110474 O\n0.500000 0.056361 0.389526 O\n0.500000 0.056361 0.610474 O\n0.000000 0.943639 0.889526 O\n",
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"volume": 197.99672540504778,
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"formula_full": "Mg2 Ti4 O10",
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{
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"created_at": "2022-09-04T14:48:26.808151Z",
"structure_string": "K6 Ag2 Sn6 Se16\n1.0\n8.314901 0.000000 0.000000\n0.000000 8.314901 0.000000\n0.000000 0.000000 13.681959\nK Ag Sn Se\n6 2 6 16\ndirect\n0.500000 0.500000 0.273975 K\n0.000000 0.000000 0.726025 K\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.726025 K\n0.000000 0.000000 0.273975 K\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.000000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.500000 0.240763 Sn\n0.000000 0.500000 0.759237 Sn\n0.500000 0.000000 0.500000 Sn\n0.500000 0.000000 0.240763 Sn\n0.500000 0.000000 0.759237 Sn\n0.000000 0.500000 0.500000 Sn\n0.321660 0.178340 0.861900 Se\n0.335452 0.164548 0.374355 Se\n0.821660 0.321660 0.861900 Se\n0.821660 0.678340 0.138100 Se\n0.335452 0.835452 0.625645 Se\n0.321660 0.821660 0.138100 Se\n0.664548 0.164548 0.625645 Se\n0.164548 0.335452 0.625645 Se\n0.835452 0.335452 0.374355 Se\n0.664548 0.835452 0.374355 Se\n0.178340 0.321660 0.138100 Se\n0.178340 0.678340 0.861900 Se\n0.835452 0.664548 0.625645 Se\n0.678340 0.821660 0.861900 Se\n0.678340 0.178340 0.138100 Se\n0.164548 0.664548 0.374355 Se\n",
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"formula_full": "K6 Ag2 Sn6 Se16",
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"spacegroup": 125
},
{
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"created_at": "2022-09-04T14:48:24.003991Z",
"structure_string": "Tm4 Cd2 Se8\n1.0\n0.000000 5.850999 5.850999\n5.850999 0.000000 5.850999\n5.850999 5.850999 0.000000\nTm Cd Se\n4 2 8\ndirect\n0.125000 0.125000 0.625000 Tm\n0.125000 0.625000 0.125000 Tm\n0.625000 0.125000 0.125000 Tm\n0.125000 0.125000 0.125000 Tm\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n0.882833 0.351502 0.882833 Se\n0.367167 0.367167 0.898498 Se\n0.367167 0.367167 0.367167 Se\n0.898498 0.367167 0.367167 Se\n0.882833 0.882833 0.882833 Se\n0.351502 0.882833 0.882833 Se\n0.367167 0.898498 0.367167 Se\n0.882833 0.882833 0.351502 Se\n",
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"elements": [
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"volume": 400.6084146968291,
"volume_molar": 17.232287592462555,
"formula_full": "Tm4 Cd2 Se8",
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{
"id": "mp-1035964",
"created_at": "2022-09-04T14:48:20.576998Z",
"structure_string": "Cs1 K1 Mg14 O15\n1.0\n4.208868 0.000000 0.000000\n0.000000 8.536282 0.000000\n0.000000 0.000000 9.989533\nCs K Mg O\n1 1 14 15\ndirect\n0.000000 0.500000 0.605127 Cs\n0.000000 0.000000 0.041645 K\n0.000000 0.500000 0.032952 Mg\n0.000000 0.000000 0.498087 Mg\n0.500000 0.757326 0.002626 Mg\n0.500000 0.242674 0.002626 Mg\n0.500000 0.741654 0.504171 Mg\n0.500000 0.258346 0.504171 Mg\n0.500000 0.000000 0.726393 Mg\n0.500000 0.500000 0.811553 Mg\n0.500000 0.000000 0.289734 Mg\n0.500000 0.500000 0.250398 Mg\n0.000000 0.785759 0.768797 Mg\n0.000000 0.214241 0.768797 Mg\n0.000000 0.745447 0.280861 Mg\n0.000000 0.254553 0.280861 Mg\n0.000000 0.000000 0.709212 O\n0.000000 0.000000 0.286857 O\n0.000000 0.500000 0.228830 O\n0.500000 0.722293 0.728494 O\n0.500000 0.277707 0.728494 O\n0.500000 0.765197 0.219962 O\n0.500000 0.234803 0.219962 O\n0.500000 0.000000 0.928185 O\n0.500000 0.500000 0.006519 O\n0.500000 0.000000 0.504323 O\n0.500000 0.500000 0.450312 O\n0.000000 0.712480 0.953367 O\n0.000000 0.287520 0.953367 O\n0.000000 0.765155 0.481657 O\n0.000000 0.234845 0.481657 O\n",
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},
{
"id": "mp-1026616",
"created_at": "2022-09-04T14:48:20.088265Z",
"structure_string": "Cs1 Sr1 Mg14\n1.0\n6.734255 0.041701 0.000000\n-3.331014 5.769485 0.000000\n0.000000 0.000000 11.017733\nCs Sr Mg\n1 1 14\ndirect\n0.167384 0.333692 0.125000 Cs\n0.175906 0.837952 0.125000 Sr\n0.162209 0.331104 0.625000 Mg\n0.160560 0.830280 0.625000 Mg\n0.668232 0.335887 0.125000 Mg\n0.669955 0.335217 0.625000 Mg\n0.668232 0.832344 0.125000 Mg\n0.669955 0.834737 0.625000 Mg\n0.344034 0.166928 0.400608 Mg\n0.344034 0.166928 0.849392 Mg\n0.344034 0.677107 0.400608 Mg\n0.344034 0.677107 0.849392 Mg\n0.816006 0.158004 0.389604 Mg\n0.816006 0.158004 0.860396 Mg\n0.824708 0.662355 0.380684 Mg\n0.824708 0.662355 0.869316 Mg\n",
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"elements": [
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