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{
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{
"id": "mp-769454",
"created_at": "2022-09-04T14:39:09.483088Z",
"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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{
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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",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.896984875685383,
"density_atomic": 0.08043683568817157,
"volume": 472.4203740101625,
"volume_molar": 7.486794711002748,
"formula_full": "Li4 Mn4 Si8 O22",
"formula_reduced": "Li2Mn2Si4O11",
"formula_anonymous": "A2B2C4D11",
"energy": -235.37505508,
"energy_per_atom": -6.194080396842105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.58905508000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.5045477,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.067000Z",
"spacegroup": 2
},
{
"id": "mp-1221062",
"created_at": "2022-09-04T14:39:06.897513Z",
"structure_string": "Na1 Nd3 Ti3 Mn1 O12\n1.0\n5.499195 0.000000 0.000000\n0.012090 5.656948 0.000000\n0.032851 0.017159 7.885426\nNa Nd Ti Mn O\n1 3 3 1 12\ndirect\n0.497258 0.481868 0.249795 Na\n0.017041 0.949638 0.241615 Nd\n0.512514 0.550893 0.762916 Nd\n0.988599 0.051298 0.754506 Nd\n0.498357 0.021090 0.503802 Ti\n0.009893 0.511686 0.491451 Ti\n0.503607 0.004210 0.016336 Ti\n0.004033 0.495806 0.006750 Mn\n0.587411 0.023113 0.253804 O\n0.916462 0.518494 0.266886 O\n0.413663 0.971889 0.738663 O\n0.093895 0.472249 0.734175 O\n0.784599 0.804147 0.952892 O\n0.707510 0.272940 0.555983 O\n0.203987 0.197230 0.459679 O\n0.311249 0.720506 0.039027 O\n0.204607 0.177011 0.030355 O\n0.270076 0.723721 0.453331 O\n0.776420 0.780696 0.549060 O\n0.698819 0.271513 0.938975 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Na",
"Nd",
"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-Na-Nd-O-Ti",
"density": 5.728489056433703,
"density_atomic": 0.0815311425869986,
"volume": 245.30503762606793,
"volume_molar": 7.386307328606387,
"formula_full": "Na1 Nd3 Ti3 Mn1 O12",
"formula_reduced": "NaNd3Ti3MnO12",
"formula_anonymous": "ABC3D3E12",
"energy": -175.88603215,
"energy_per_atom": -8.7943016075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.97403215,
"band_gap": 1.0561999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0172513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.519000Z",
"spacegroup": 1
}
]
}