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{
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{
"id": "mp-1221429",
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{
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{
"id": "mp-769454",
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"structure_string": "Li9 Ni10 O20\n1.0\n6.425240 0.000000 0.000000\n0.157582 7.584909 0.000000\n0.162597 2.889358 7.014994\nLi Ni O\n9 10 20\ndirect\n0.692614 0.309958 0.809106 Li\n0.205214 0.790205 0.805887 Li\n0.401330 0.596003 0.608946 Li\n0.895295 0.104013 0.600229 Li\n0.104705 0.895987 0.399771 Li\n0.598670 0.403997 0.391054 Li\n0.307386 0.690042 0.190894 Li\n0.794786 0.209795 0.194113 Li\n0.000000 0.000000 0.000000 Li\n0.598368 0.899944 0.899639 Ni\n0.102320 0.400742 0.898795 Ni\n0.799755 0.699523 0.700985 Ni\n0.000000 0.500000 0.500000 Ni\n0.297982 0.197432 0.699805 Ni\n0.702018 0.802568 0.300195 Ni\n0.500000 0.000000 0.500000 Ni\n0.897680 0.599258 0.101205 Ni\n0.200245 0.300477 0.299015 Ni\n0.401632 0.100056 0.100361 Ni\n0.320709 0.951757 0.955100 O\n0.876438 0.846821 0.842350 O\n0.825733 0.455648 0.952113 O\n0.513792 0.779693 0.727884 O\n0.379070 0.339265 0.842651 O\n0.083816 0.644815 0.644284 O\n0.578819 0.146084 0.640588 O\n0.778442 0.948820 0.445639 O\n0.018503 0.251841 0.755741 O\n0.721021 0.555076 0.558279 O\n0.278979 0.444924 0.441721 O\n0.916184 0.355185 0.355716 O\n0.421181 0.853916 0.359412 O\n0.221558 0.051180 0.554361 O\n0.981497 0.748159 0.244259 O\n0.620930 0.660735 0.157349 O\n0.486208 0.220307 0.272116 O\n0.123562 0.153179 0.157650 O\n0.679291 0.048243 0.044900 O\n0.174267 0.544352 0.047887 O\n",
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{
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"structure_string": "Cu4 Ge2 Te6\n1.0\n6.365940 3.678892 0.000000\n-6.365940 3.678892 0.000000\n0.000000 2.447768 6.964746\nCu Ge Te\n4 2 6\ndirect\n0.991029 0.159825 0.005383 Cu\n0.334508 0.834949 0.002274 Cu\n0.159825 0.991029 0.505383 Cu\n0.834949 0.334508 0.502274 Cu\n0.677333 0.505567 0.991099 Ge\n0.505567 0.677333 0.491099 Ge\n0.054930 0.888940 0.873722 Te\n0.706708 0.199905 0.871309 Te\n0.355200 0.535631 0.884321 Te\n0.535631 0.355200 0.384321 Te\n0.199905 0.706708 0.371309 Te\n0.888940 0.054930 0.373722 Te\n",
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"formula_full": "Cu4 Ge2 Te6",
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{
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{
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"structure_string": "Ce2 S2\n1.0\n3.965924 0.000000 0.000000\n0.000000 3.965924 0.000000\n0.000000 0.000000 10.419658\nCe S\n2 2\ndirect\n0.500000 0.000000 0.379532 Ce\n0.000000 0.500000 0.620468 Ce\n0.000000 0.500000 0.346366 S\n0.500000 0.000000 0.653634 S\n",
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{
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{
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{
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{
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{
"id": "mp-780994",
"created_at": "2022-09-04T14:39:09.496151Z",
"structure_string": "Li4 Mn4 Si8 O22\n1.0\n9.767173 0.000000 0.000000\n-1.047988 7.627840 0.000000\n-1.450580 -2.786071 6.341006\nLi Mn Si O\n4 4 8 22\ndirect\n0.906089 0.440996 0.590705 Li\n0.384920 0.445940 0.610247 Li\n0.615080 0.554060 0.389753 Li\n0.093911 0.559004 0.409295 Li\n0.667978 0.240688 0.787280 Mn\n0.109260 0.213679 0.658628 Mn\n0.890740 0.786321 0.341372 Mn\n0.332022 0.759312 0.212720 Mn\n0.248309 0.052636 0.370665 Si\n0.954076 0.239270 0.230804 Si\n0.523557 0.237066 0.220004 Si\n0.783410 0.599149 0.970772 Si\n0.216590 0.400851 0.029228 Si\n0.476443 0.762934 0.779996 Si\n0.045924 0.760730 0.769196 Si\n0.751691 0.947364 0.629335 Si\n0.811142 0.120568 0.648231 O\n0.401295 0.086321 0.255077 O\n0.343045 0.148717 0.591509 O\n0.021454 0.088547 0.253246 O\n0.693778 0.194852 0.132639 O\n0.357443 0.281785 0.035318 O\n0.654561 0.450353 0.812641 O\n0.619647 0.362620 0.408371 O\n0.124271 0.411010 0.808775 O\n0.008296 0.309200 0.064993 O\n0.065686 0.349868 0.437914 O\n0.934314 0.650132 0.562086 O\n0.991704 0.690800 0.935007 O\n0.875729 0.588990 0.191225 O\n0.380353 0.637380 0.591629 O\n0.345439 0.549647 0.187359 O\n0.642557 0.718215 0.964682 O\n0.306222 0.805148 0.867361 O\n0.978546 0.911453 0.746754 O\n0.656956 0.851283 0.408491 O\n0.598705 0.913679 0.744923 O\n0.188858 0.879432 0.351769 O\n",
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{
"id": "mp-1023288",
"created_at": "2022-09-04T14:39:12.000116Z",
"structure_string": "Cs2 Ca2 Mg12\n1.0\n5.259137 0.000000 0.000000\n0.000000 7.104815 0.000000\n0.000000 0.000000 13.506856\nCs Ca Mg\n2 2 12\ndirect\n0.500000 0.500000 0.181888 Cs\n0.500000 0.000000 0.681888 Cs\n0.500000 0.000000 0.165913 Ca\n0.500000 0.500000 0.665913 Ca\n0.500000 0.238813 0.423396 Mg\n0.500000 0.761187 0.423396 Mg\n0.000000 0.767688 0.046881 Mg\n0.000000 0.232312 0.046881 Mg\n0.000000 0.000000 0.349542 Mg\n0.000000 0.500000 0.362099 Mg\n0.500000 0.738813 0.923396 Mg\n0.500000 0.261187 0.923396 Mg\n0.000000 0.267688 0.546881 Mg\n0.000000 0.732312 0.546881 Mg\n0.000000 0.500000 0.849542 Mg\n0.000000 0.000000 0.862099 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cs",
"Ca",
"Mg"
],
"chemical_system": "Ca-Cs-Mg",
"density": 2.097945503395952,
"density_atomic": 0.031702860860685196,
"volume": 504.6863142828111,
"volume_molar": 18.995575151604292,
"formula_full": "Cs2 Ca2 Mg12",
"formula_reduced": "CsCaMg6",
"formula_anonymous": "ABC6",
"energy": -21.12963308,
"energy_per_atom": -1.3206020675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.12963308,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057105,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.815000Z",
"spacegroup": 38
}
]
}