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{
"id": "mp-1211419",
"created_at": "2022-09-04T14:48:13.569640Z",
"structure_string": "K4 Zn4 H4 Cl12\n1.0\n6.665984 0.000000 0.000000\n0.000000 8.987596 0.000000\n0.000000 0.000000 11.820897\nK Zn H Cl\n4 4 4 12\ndirect\n0.189202 0.013487 0.006578 K\n0.310798 0.986513 0.506578 K\n0.810798 0.513487 0.493422 K\n0.689202 0.486513 0.993422 K\n0.266840 0.390866 0.244399 Zn\n0.233160 0.609134 0.744399 Zn\n0.733160 0.890866 0.255601 Zn\n0.766840 0.109134 0.755601 Zn\n0.174141 0.566633 0.273939 H\n0.325859 0.433367 0.773939 H\n0.825859 0.066633 0.226061 H\n0.674141 0.933367 0.726061 H\n0.098676 0.080714 0.746075 Cl\n0.401324 0.919286 0.246075 Cl\n0.901324 0.580714 0.753925 Cl\n0.598676 0.419286 0.253925 Cl\n0.149935 0.364872 0.066874 Cl\n0.350065 0.635128 0.566874 Cl\n0.850065 0.864872 0.433126 Cl\n0.649935 0.135128 0.933126 Cl\n0.107492 0.272660 0.383751 Cl\n0.392508 0.727340 0.883751 Cl\n0.892508 0.772660 0.116249 Cl\n0.607492 0.227340 0.616249 Cl\n",
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{
"id": "mp-1110724",
"created_at": "2022-09-04T14:48:21.187638Z",
"structure_string": "Rb3 Y1 Cl6\n1.0\n0.000000 5.757396 5.757396\n5.757396 0.000000 5.757396\n5.757396 5.757396 0.000000\nRb Y Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Y\n0.770805 0.229195 0.229195 Cl\n0.229195 0.229195 0.770804 Cl\n0.229195 0.770804 0.770804 Cl\n0.229195 0.770805 0.229195 Cl\n0.770804 0.229195 0.770805 Cl\n0.770804 0.770804 0.229195 Cl\n",
"nsites": 10,
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"elements": [
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"Y",
"Cl"
],
"chemical_system": "Cl-Rb-Y",
"density": 2.427706627099295,
"density_atomic": 0.02619942133189578,
"volume": 381.6878194872865,
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"formula_full": "Rb3 Y1 Cl6",
"formula_reduced": "Rb3YCl6",
"formula_anonymous": "AB3C6",
"energy": -44.971007150000005,
"energy_per_atom": -4.497100715,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:04.482000Z",
"spacegroup": 225
},
{
"id": "mp-1112369",
"created_at": "2022-09-04T14:48:12.760356Z",
"structure_string": "Cs3 Er1 Cl6\n1.0\n0.000000 5.903709 5.903709\n5.903709 0.000000 5.903709\n5.903709 5.903709 0.000000\nCs Er Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Er\n0.778226 0.221774 0.221774 Cl\n0.221774 0.221774 0.778226 Cl\n0.221774 0.778226 0.778226 Cl\n0.221774 0.778226 0.221774 Cl\n0.778226 0.221774 0.778226 Cl\n0.778226 0.778226 0.221774 Cl\n",
"nsites": 10,
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"elements": [
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"Er",
"Cl"
],
"chemical_system": "Cl-Cs-Er",
"density": 3.1420330093029443,
"density_atomic": 0.024299379110687434,
"volume": 411.5331488285545,
"volume_molar": 24.783105496515844,
"formula_full": "Cs3 Er1 Cl6",
"formula_reduced": "Cs3ErCl6",
"formula_anonymous": "AB3C6",
"energy": -43.22394437,
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"updated_at": "2021-11-28T01:38:38.995000Z",
"spacegroup": 225
},
{
"id": "mp-1111891",
"created_at": "2022-09-04T14:48:13.941087Z",
"structure_string": "Na3 Lu1 Cl6\n1.0\n0.000000 5.254205 5.254205\n5.254205 0.000000 5.254205\n5.254205 5.254205 0.000000\nNa Lu Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Lu\n0.756207 0.243793 0.243793 Cl\n0.243793 0.243793 0.756207 Cl\n0.243793 0.756207 0.756207 Cl\n0.243793 0.756207 0.243793 Cl\n0.756207 0.243793 0.756207 Cl\n0.756207 0.756207 0.243793 Cl\n",
"nsites": 10,
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"elements": [
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"Lu",
"Cl"
],
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"density": 2.6138798483947983,
"density_atomic": 0.03447060963173053,
"volume": 290.1022090074933,
"volume_molar": 17.470363374300646,
"formula_full": "Na3 Lu1 Cl6",
"formula_reduced": "Na3LuCl6",
"formula_anonymous": "AB3C6",
"energy": -41.95902564,
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"updated_at": "2021-11-28T01:38:33.530000Z",
"spacegroup": 225
},
{
"id": "mp-893207",
"created_at": "2022-09-04T14:48:21.240400Z",
"structure_string": "Li10 Mn12 B12 O36\n1.0\n10.473469 0.000000 0.000000\n-1.303077 8.714502 0.000000\n-1.364788 -2.959494 8.252478\nLi Mn B O\n10 12 12 36\ndirect\n0.913725 0.189246 0.207457 Li\n0.187880 0.205872 0.906305 Li\n0.522748 0.227316 0.505804 Li\n0.152571 0.438756 0.455431 Li\n0.437201 0.452581 0.152526 Li\n0.405865 0.690030 0.703858 Li\n0.683570 0.704926 0.399460 Li\n0.028822 0.733800 0.013612 Li\n0.938661 0.953300 0.659893 Li\n0.278859 0.981236 0.258890 Li\n0.805527 0.189631 0.820104 Mn\n0.167453 0.151924 0.523637 Mn\n0.537658 0.155744 0.146496 Mn\n0.425279 0.410459 0.769336 Mn\n0.767444 0.414304 0.418099 Mn\n0.060173 0.436490 0.068873 Mn\n0.665402 0.659941 0.015433 Mn\n0.022411 0.660018 0.655023 Mn\n0.307738 0.685007 0.323111 Mn\n0.908849 0.905401 0.271760 Mn\n0.277561 0.909152 0.899311 Mn\n0.564262 0.926279 0.591016 Mn\n0.791693 0.124004 0.464047 B\n0.471668 0.133429 0.797418 B\n0.006085 0.005079 0.002867 B\n0.253725 0.250945 0.246262 B\n0.044914 0.362817 0.707192 B\n0.702515 0.366946 0.041247 B\n0.487156 0.499002 0.489835 B\n0.952054 0.622798 0.290206 B\n0.292893 0.624801 0.957674 B\n0.752783 0.749178 0.744162 B\n0.540994 0.881779 0.219119 B\n0.206545 0.877546 0.542213 B\n0.984375 0.073050 0.873629 O\n0.915597 0.058114 0.479039 O\n0.918178 0.019020 0.105337 O\n0.604781 0.073734 0.814960 O\n0.707468 0.127106 0.574285 O\n0.388847 0.124169 0.909444 O\n0.747382 0.191719 0.336520 O\n0.423255 0.199733 0.673340 O\n0.369257 0.172017 0.275170 O\n0.956715 0.343818 0.812609 O\n0.825597 0.295578 0.043375 O\n0.175402 0.302767 0.722296 O\n0.152006 0.259324 0.339725 O\n0.668592 0.451849 0.940105 O\n0.613490 0.346189 0.147548 O\n0.589488 0.412395 0.518419 O\n0.238270 0.321940 0.122753 O\n0.004769 0.440941 0.593613 O\n0.413922 0.553688 0.974133 O\n0.381552 0.511131 0.578263 O\n0.863582 0.611488 0.395755 O\n0.484768 0.572315 0.368774 O\n0.882246 0.689719 0.794819 O\n0.074655 0.552276 0.298723 O\n0.634138 0.743909 0.815372 O\n0.263186 0.700187 0.838581 O\n0.919946 0.704205 0.178243 O\n0.199162 0.621855 0.058877 O\n0.741557 0.818540 0.616363 O\n0.658302 0.809484 0.219969 O\n0.329928 0.807625 0.556079 O\n0.453994 0.874183 0.324550 O\n0.120453 0.871719 0.649499 O\n0.170774 0.952534 0.423277 O\n0.501907 0.964404 0.107014 O\n0.122532 0.926597 0.030989 O\n",
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],
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"volume": 753.212468719268,
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"formula_full": "Li10 Mn12 B12 O36",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -538.49740816,
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"spacegroup": 1
},
{
"id": "mp-554788",
"created_at": "2022-09-04T14:48:15.703058Z",
"structure_string": "As8 S8 Xe8 N8 F80\n1.0\n9.101278 0.000000 0.000000\n0.000000 12.789387 0.000000\n0.000000 0.000000 16.787884\nAs S Xe N F\n8 8 8 8 80\ndirect\n0.222718 0.090283 0.136673 As\n0.722718 0.090283 0.363327 As\n0.777282 0.590283 0.363327 As\n0.722718 0.409717 0.863327 As\n0.222718 0.409717 0.636673 As\n0.777282 0.909717 0.863327 As\n0.277282 0.590283 0.136673 As\n0.277282 0.909717 0.636673 As\n0.789416 0.840959 0.561648 S\n0.710584 0.340959 0.561648 S\n0.289416 0.659041 0.438352 S\n0.210584 0.159041 0.438352 S\n0.710584 0.159041 0.061648 S\n0.789416 0.659041 0.061648 S\n0.210584 0.340959 0.938352 S\n0.289416 0.840959 0.938352 S\n0.948548 0.683255 0.707577 Xe\n0.551452 0.183255 0.707577 Xe\n0.448548 0.683255 0.792423 Xe\n0.051452 0.316745 0.292423 Xe\n0.448548 0.816745 0.292423 Xe\n0.948548 0.816745 0.207577 Xe\n0.051452 0.183255 0.792423 Xe\n0.551452 0.316745 0.207577 Xe\n0.313682 0.754293 0.396004 N\n0.686318 0.245707 0.603996 N\n0.186318 0.245707 0.896004 N\n0.686318 0.254293 0.103996 N\n0.313682 0.745707 0.896004 N\n0.186318 0.254293 0.396004 N\n0.813682 0.754293 0.103996 N\n0.813682 0.745707 0.603996 N\n0.143581 0.656468 0.484805 F\n0.032120 0.085976 0.158463 F\n0.237640 0.954570 0.155830 F\n0.610194 0.125067 0.992130 F\n0.685674 0.064452 0.465113 F\n0.389806 0.874933 0.007870 F\n0.238363 0.881440 0.738020 F\n0.262360 0.045430 0.655830 F\n0.433960 0.374916 0.299811 F\n0.790235 0.726738 0.382537 F\n0.066040 0.625084 0.799811 F\n0.290235 0.773262 0.617463 F\n0.223466 0.449071 0.897994 F\n0.314326 0.935548 0.534887 F\n0.737640 0.545430 0.844170 F\n0.433960 0.125084 0.799811 F\n0.223466 0.050929 0.397994 F\n0.185674 0.435548 0.534887 F\n0.414492 0.404137 0.615370 F\n0.762360 0.045430 0.844170 F\n0.032120 0.414024 0.658463 F\n0.761637 0.118560 0.261980 F\n0.185674 0.064452 0.034887 F\n0.814326 0.564452 0.465113 F\n0.723466 0.050929 0.102006 F\n0.261637 0.381440 0.738020 F\n0.776534 0.949071 0.602006 F\n0.889806 0.874933 0.492130 F\n0.085508 0.595863 0.115370 F\n0.723466 0.449071 0.602006 F\n0.110194 0.125067 0.507870 F\n0.610194 0.374933 0.492130 F\n0.761637 0.381440 0.761980 F\n0.209765 0.226738 0.117463 F\n0.356419 0.343532 0.984805 F\n0.262360 0.454570 0.155830 F\n0.389806 0.625067 0.507870 F\n0.814326 0.935548 0.965113 F\n0.776534 0.550929 0.102006 F\n0.762360 0.454570 0.344170 F\n0.532120 0.085976 0.341537 F\n0.790235 0.773262 0.882537 F\n0.467880 0.914024 0.658463 F\n0.738363 0.881440 0.761980 F\n0.889806 0.625067 0.992130 F\n0.566040 0.874916 0.200189 F\n0.738363 0.618560 0.261980 F\n0.314326 0.564452 0.034887 F\n0.967880 0.585976 0.341537 F\n0.276534 0.949071 0.897994 F\n0.856419 0.343532 0.515195 F\n0.643581 0.843532 0.515195 F\n0.143581 0.843532 0.984805 F\n0.709765 0.273262 0.882537 F\n0.209765 0.273262 0.617463 F\n0.914492 0.095863 0.384630 F\n0.414492 0.095863 0.115370 F\n0.737640 0.954570 0.344170 F\n0.276534 0.550929 0.397994 F\n0.856419 0.156468 0.015195 F\n0.566040 0.625084 0.700189 F\n0.585508 0.595863 0.384630 F\n0.085508 0.904137 0.615370 F\n0.467880 0.585976 0.158463 F\n0.238363 0.618560 0.238020 F\n0.290235 0.726738 0.117463 F\n0.643581 0.656468 0.015195 F\n0.110194 0.374933 0.007870 F\n0.237640 0.545430 0.655830 F\n0.933960 0.125084 0.700189 F\n0.532120 0.414024 0.841537 F\n0.356419 0.156468 0.484805 F\n0.967880 0.914024 0.841537 F\n0.933960 0.374916 0.200189 F\n0.685674 0.435548 0.965113 F\n0.914492 0.404137 0.884630 F\n0.709765 0.226738 0.382537 F\n0.261637 0.118560 0.238020 F\n0.585508 0.904137 0.884630 F\n0.066040 0.874916 0.299811 F\n",
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"formula_full": "As8 S8 Xe8 N8 F80",
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{
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