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{
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{
"id": "mp-569618",
"created_at": "2022-09-04T14:46:13.383344Z",
"structure_string": "Na4 Ce4 P8 Se24\n1.0\n7.790079 0.000000 0.000000\n0.000000 11.818404 0.000000\n0.000000 4.515982 11.429424\nNa Ce P Se\n4 4 8 24\ndirect\n0.607507 0.376683 0.858924 Na\n0.892493 0.876683 0.858924 Na\n0.107507 0.123317 0.141076 Na\n0.392493 0.623317 0.141076 Na\n0.106985 0.588785 0.656507 Ce\n0.893015 0.411215 0.343493 Ce\n0.606985 0.911215 0.343493 Ce\n0.393015 0.088785 0.656507 Ce\n0.612872 0.250957 0.195044 P\n0.598754 0.747833 0.680135 P\n0.887128 0.750957 0.195044 P\n0.098754 0.752167 0.319865 P\n0.387128 0.749043 0.804956 P\n0.401246 0.252167 0.319865 P\n0.901246 0.247833 0.680135 P\n0.112872 0.249043 0.804956 P\n0.704220 0.440898 0.115923 Se\n0.819501 0.145160 0.311057 Se\n0.295780 0.559102 0.884077 Se\n0.680499 0.645160 0.311057 Se\n0.004428 0.345181 0.911020 Se\n0.528411 0.316808 0.449345 Se\n0.180499 0.854840 0.688943 Se\n0.995572 0.654819 0.088980 Se\n0.206182 0.373505 0.206566 Se\n0.193465 0.563375 0.407941 Se\n0.971589 0.816808 0.449345 Se\n0.795780 0.940898 0.115923 Se\n0.319501 0.354840 0.688943 Se\n0.495572 0.845181 0.911020 Se\n0.204220 0.059102 0.884077 Se\n0.293818 0.873505 0.206566 Se\n0.806535 0.436625 0.592059 Se\n0.693465 0.936625 0.592059 Se\n0.706182 0.126495 0.793434 Se\n0.504428 0.154819 0.088980 Se\n0.028411 0.183192 0.550655 Se\n0.793818 0.626495 0.793434 Se\n0.471589 0.683192 0.550655 Se\n0.306535 0.063375 0.407941 Se\n",
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{
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{
"id": "mp-1021309",
"created_at": "2022-09-04T14:40:44.119288Z",
"structure_string": "K2 Li2 Mg12\n1.0\n5.434077 0.000000 0.000000\n0.000000 6.489644 0.000000\n0.000000 0.000000 11.935609\nK Li Mg\n2 2 12\ndirect\n0.500000 0.000000 0.169307 K\n0.500000 0.500000 0.669307 K\n0.500000 0.500000 0.166896 Li\n0.500000 0.000000 0.666896 Li\n0.500000 0.248059 0.418374 Mg\n0.500000 0.751941 0.418374 Mg\n0.000000 0.737227 0.077140 Mg\n0.000000 0.262773 0.077140 Mg\n0.000000 0.000000 0.341306 Mg\n0.000000 0.500000 0.331459 Mg\n0.500000 0.748059 0.918374 Mg\n0.500000 0.251941 0.918374 Mg\n0.000000 0.237227 0.577140 Mg\n0.000000 0.762773 0.577140 Mg\n0.000000 0.500000 0.841306 Mg\n0.000000 0.000000 0.831459 Mg\n",
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"formula_full": "K2 Li2 Mg12",
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{
"id": "mp-571233",
"created_at": "2022-09-04T14:43:54.984367Z",
"structure_string": "Tm1 Te1\n1.0\n3.747152 0.000000 0.000000\n0.000000 3.747152 0.000000\n0.000000 0.000000 3.747152\nTm Te\n1 1\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Te\n",
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{
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"structure_string": "Li1 Nd1 Tl2\n1.0\n0.000000 3.747154 3.747154\n3.747154 0.000000 3.747154\n3.747154 3.747154 0.000000\nLi Nd Tl\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
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{
"id": "mp-1203936",
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"structure_string": "Er2 C16 N8 Cl14\n1.0\n8.491424 0.000000 0.000000\n0.000000 8.946294 0.000000\n0.000000 0.000000 13.852231\nEr C N Cl\n2 16 8 14\ndirect\n0.361677 0.500000 0.500000 Er\n0.638323 0.000000 0.000000 Er\n0.118612 0.269299 0.675941 C\n0.118612 0.730701 0.324059 C\n0.881388 0.230701 0.175941 C\n0.881388 0.769299 0.824059 C\n0.944162 0.214235 0.535423 C\n0.944162 0.785765 0.464577 C\n0.055838 0.285765 0.035423 C\n0.055838 0.714235 0.964577 C\n0.381458 0.676732 0.156078 C\n0.381458 0.323268 0.843922 C\n0.618542 0.823268 0.656078 C\n0.618542 0.176732 0.343922 C\n0.657293 0.579154 0.172888 C\n0.657293 0.420846 0.827112 C\n0.342707 0.920846 0.672888 C\n0.342707 0.079154 0.327112 C\n0.042435 0.228401 0.604132 N\n0.042435 0.771599 0.395868 N\n0.957565 0.271599 0.104132 N\n0.957565 0.728401 0.895868 N\n0.532534 0.639024 0.157435 N\n0.532534 0.360976 0.842565 N\n0.467466 0.860976 0.657435 N\n0.467466 0.139024 0.342565 N\n0.399361 0.268251 0.609533 Cl\n0.399361 0.731749 0.390467 Cl\n0.600639 0.231749 0.109533 Cl\n0.600639 0.768251 0.890467 Cl\n0.644160 0.361982 0.382603 Cl\n0.644160 0.638018 0.617397 Cl\n0.355840 0.138018 0.882603 Cl\n0.355840 0.861982 0.117397 Cl\n0.169531 0.382567 0.391251 Cl\n0.169531 0.617433 0.608749 Cl\n0.830469 0.117433 0.891251 Cl\n0.830469 0.882567 0.108749 Cl\n0.908936 0.000000 0.500000 Cl\n0.091064 0.500000 0.000000 Cl\n",
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{
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"structure_string": "Sm4 Mg2 S8\n1.0\n0.000000 5.689356 5.689356\n5.689356 0.000000 5.689356\n5.689356 5.689356 0.000000\nSm Mg S\n4 2 8\ndirect\n0.625000 0.125000 0.625000 Sm\n0.625000 0.625000 0.125000 Sm\n0.125000 0.625000 0.625000 Sm\n0.625000 0.625000 0.625000 Sm\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.378518 0.378518 0.378518 S\n0.864446 0.378518 0.378518 S\n0.378518 0.864446 0.378518 S\n0.378518 0.378518 0.864446 S\n0.871482 0.871482 0.385554 S\n0.871482 0.385554 0.871482 S\n0.385554 0.871482 0.871482 S\n0.871482 0.871482 0.871482 S\n",
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{
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"id": "mp-29358",
"created_at": "2022-09-04T14:40:08.595519Z",
"structure_string": "Zr12 B2 Cl28\n1.0\n6.501040 -7.249846 0.000000\n6.501040 7.249846 0.000000\n0.000000 0.000000 11.721984\nZr B Cl\n12 2 28\ndirect\n0.648325 0.648325 0.107843 Zr\n0.851675 0.851675 0.607843 Zr\n0.148325 0.148325 0.392157 Zr\n0.351675 0.351675 0.892157 Zr\n0.452679 0.687795 0.883260 Zr\n0.047321 0.812205 0.383260 Zr\n0.187795 0.952679 0.616740 Zr\n0.312205 0.547321 0.116740 Zr\n0.547321 0.312205 0.116740 Zr\n0.952679 0.187795 0.616740 Zr\n0.812205 0.047321 0.383260 Zr\n0.687795 0.452679 0.883260 Zr\n0.500000 0.500000 0.000000 B\n0.000000 0.000000 0.500000 B\n0.249460 0.750540 0.500000 Cl\n0.250540 0.749460 0.000000 Cl\n0.750540 0.249460 0.500000 Cl\n0.749460 0.250540 0.000000 Cl\n0.842277 0.842277 0.241238 Cl\n0.657723 0.657723 0.741238 Cl\n0.342277 0.342277 0.258762 Cl\n0.157723 0.157723 0.758762 Cl\n0.602536 0.102536 0.250000 Cl\n0.897464 0.397464 0.750000 Cl\n0.964705 0.206624 0.251629 Cl\n0.535295 0.293376 0.751629 Cl\n0.706624 0.464705 0.248371 Cl\n0.793376 0.035295 0.748371 Cl\n0.035295 0.793376 0.748371 Cl\n0.464705 0.706624 0.248371 Cl\n0.293376 0.535295 0.751629 Cl\n0.206624 0.964705 0.251629 Cl\n0.136931 0.382154 0.008500 Cl\n0.363069 0.117846 0.508500 Cl\n0.882154 0.636931 0.491500 Cl\n0.617846 0.863069 0.991500 Cl\n0.863069 0.617846 0.991500 Cl\n0.636931 0.882154 0.491500 Cl\n0.117846 0.363069 0.508500 Cl\n0.382154 0.136931 0.008500 Cl\n0.102536 0.602536 0.250000 Cl\n0.397464 0.897464 0.750000 Cl\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Zr",
"B",
"Cl"
],
"chemical_system": "B-Cl-Zr",
"density": 3.1694339239897706,
"density_atomic": 0.03801075979865395,
"volume": 1104.950288351966,
"volume_molar": 15.843252783947927,
"formula_full": "Zr12 B2 Cl28",
"formula_reduced": "Zr6BCl14",
"formula_anonymous": "AB6C14",
"energy": -257.82537808,
"energy_per_atom": -6.138699478095238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.63337808,
"band_gap": 1.4886,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.0001647,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.662000Z",
"spacegroup": 64
},
{
"id": "mp-1229155",
"created_at": "2022-09-04T14:44:59.923890Z",
"structure_string": "Ag4 Hg4 S4 Br1 Cl3\n1.0\n4.538843 0.000000 0.000000\n0.013562 6.980989 0.000000\n0.011766 0.062472 13.284895\nAg Hg S Br Cl\n4 4 4 1 3\ndirect\n0.012024 0.790099 0.457361 Ag\n0.011588 0.211102 0.544301 Ag\n0.987252 0.291745 0.043733 Ag\n0.987558 0.705153 0.949779 Ag\n0.501077 0.627531 0.244061 Hg\n0.504748 0.370571 0.757356 Hg\n0.495424 0.128734 0.262097 Hg\n0.496558 0.871745 0.739496 Hg\n0.509305 0.861151 0.378621 S\n0.509056 0.137599 0.623569 S\n0.489144 0.362789 0.127331 S\n0.491765 0.635538 0.872781 S\n0.004816 0.874179 0.127765 Br\n0.000060 0.133247 0.870030 Cl\n0.999898 0.371000 0.372063 Cl\n0.999726 0.627817 0.629655 Cl\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Ag",
"Hg",
"S",
"Br",
"Cl"
],
"chemical_system": "Ag-Br-Cl-Hg-S",
"density": 6.10800835172548,
"density_atomic": 0.038010163886164086,
"volume": 420.9400424559624,
"volume_molar": 15.843501169938635,
"formula_full": "Ag4 Hg4 S4 Br1 Cl3",
"formula_reduced": "Ag4Hg4S4BrCl3",
"formula_anonymous": "AB3C4D4E4",
"energy": -45.89547896,
"energy_per_atom": -2.868467435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.50747896,
"band_gap": 1.5993999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00096,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.070000Z",
"spacegroup": 1
}
]
}