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{
"id": "mp-1105552",
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{
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{
"id": "mp-1105550",
"created_at": "2022-09-04T14:39:35.984474Z",
"structure_string": "Na2 Ti2 Si4 O12\n1.0\n5.314637 0.000000 0.000000\n1.387393 6.504481 0.000000\n1.395008 0.467160 6.489741\nNa Ti Si O\n2 2 4 12\ndirect\n0.247057 0.194816 0.299749 Na\n0.752943 0.805184 0.700251 Na\n0.749182 0.410607 0.088495 Ti\n0.250818 0.589393 0.911505 Ti\n0.258582 0.699313 0.386240 Si\n0.741418 0.300687 0.613760 Si\n0.758619 0.885166 0.201191 Si\n0.241381 0.114834 0.798809 Si\n0.195625 0.607985 0.622316 O\n0.804375 0.392015 0.377684 O\n0.347754 0.533995 0.206458 O\n0.652246 0.466005 0.793542 O\n0.484550 0.843273 0.359045 O\n0.515450 0.156727 0.640955 O\n0.984159 0.858182 0.345529 O\n0.015841 0.141818 0.654471 O\n0.849546 0.705428 0.035812 O\n0.150454 0.294572 0.964188 O\n0.694276 0.120656 0.107633 O\n0.305724 0.879344 0.892367 O\n",
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{
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"structure_string": "Ba4 Hf4 S12\n1.0\n7.001031 0.000000 0.000000\n0.000000 7.095318 0.000000\n0.000000 0.000000 10.019677\nBa Hf S\n4 4 12\ndirect\n0.488293 0.547297 0.250000 Ba\n0.011707 0.047297 0.250000 Ba\n0.511707 0.452703 0.750000 Ba\n0.988293 0.952703 0.750000 Ba\n0.000000 0.500000 0.000000 Hf\n0.500000 0.000000 0.500000 Hf\n0.000000 0.500000 0.500000 Hf\n0.500000 0.000000 0.000000 Hf\n0.944050 0.499174 0.250000 S\n0.555950 0.999174 0.250000 S\n0.055950 0.500826 0.750000 S\n0.444050 0.000826 0.750000 S\n0.711035 0.711043 0.971089 S\n0.788965 0.211043 0.528911 S\n0.288965 0.288957 0.471089 S\n0.211035 0.788957 0.028911 S\n0.288965 0.288957 0.028911 S\n0.211035 0.788957 0.471089 S\n0.711035 0.711043 0.528911 S\n0.788965 0.211043 0.971089 S\n",
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{
"id": "mp-1105548",
"created_at": "2022-09-04T14:43:59.820739Z",
"structure_string": "Pr10 Bi6\n1.0\n4.806756 -8.325546 0.000000\n4.806756 8.325546 0.000000\n0.000000 0.000000 6.626044\nPr Bi\n10 6\ndirect\n0.666667 0.333333 0.000000 Pr\n0.333333 0.666667 0.000000 Pr\n0.333333 0.666667 0.500000 Pr\n0.666667 0.333333 0.500000 Pr\n0.751556 0.751556 0.750000 Pr\n0.248444 0.000000 0.750000 Pr\n0.000000 0.248444 0.750000 Pr\n0.248444 0.248444 0.250000 Pr\n0.751556 0.000000 0.250000 Pr\n0.000000 0.751556 0.250000 Pr\n0.386987 0.386987 0.750000 Bi\n0.613013 0.000000 0.750000 Bi\n0.000000 0.613013 0.750000 Bi\n0.613013 0.613013 0.250000 Bi\n0.386987 0.000000 0.250000 Bi\n0.000000 0.386987 0.250000 Bi\n",
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{
"id": "mp-1105546",
"created_at": "2022-09-04T14:41:01.560356Z",
"structure_string": "La1 Fe4 Cu3 O12\n1.0\n-3.754026 3.759325 -3.749864\n3.754016 -3.759341 -3.749870\n-3.754010 -3.759324 -3.749881\nLa Fe Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.144313 0.832828 0.688516 O\n0.478657 0.167173 0.688515 O\n0.521343 0.832827 0.311485 O\n0.855687 0.167172 0.311484 O\n0.687906 0.854427 0.833478 O\n0.687906 0.521383 0.166523 O\n0.312094 0.478617 0.833477 O\n0.312094 0.145573 0.166522 O\n0.167247 0.311508 0.521246 O\n0.832755 0.311508 0.855737 O\n0.167245 0.688492 0.144263 O\n0.832753 0.688492 0.478754 O\n",
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{
"id": "mp-1105545",
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"structure_string": "Sb4 O12\n1.0\n0.000000 -4.820086 0.000000\n-5.520314 0.000000 0.116090\n0.070943 0.000000 -8.749802\nSb O\n4 12\ndirect\n0.479338 0.741682 0.596201 Sb\n0.020662 0.241682 0.096201 Sb\n0.520662 0.258318 0.403799 Sb\n0.979338 0.758318 0.903799 Sb\n0.196137 0.886241 0.734922 O\n0.303863 0.386241 0.234922 O\n0.803863 0.113759 0.265078 O\n0.696137 0.613759 0.765078 O\n0.263535 0.433582 0.555656 O\n0.236465 0.933582 0.055656 O\n0.736465 0.566418 0.444344 O\n0.763535 0.066418 0.944344 O\n0.318786 0.936934 0.420512 O\n0.181214 0.436934 0.920512 O\n0.681214 0.063066 0.579488 O\n0.818786 0.563066 0.079488 O\n",
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{
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{
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"structure_string": "Tb10 Pt6\n1.0\n4.225890 -7.319456 0.000000\n4.225890 7.319456 0.000000\n0.000000 0.000000 6.293471\nTb Pt\n10 6\ndirect\n0.666667 0.333333 0.000000 Tb\n0.333333 0.666667 0.000000 Tb\n0.333333 0.666667 0.500000 Tb\n0.666667 0.333333 0.500000 Tb\n0.752979 0.752979 0.750000 Tb\n0.247021 0.000000 0.750000 Tb\n0.000000 0.247021 0.750000 Tb\n0.247021 0.247021 0.250000 Tb\n0.752979 0.000000 0.250000 Tb\n0.000000 0.752979 0.250000 Tb\n0.393949 0.393949 0.750000 Pt\n0.606051 0.000000 0.750000 Pt\n0.000000 0.606051 0.750000 Pt\n0.606051 0.606051 0.250000 Pt\n0.393949 0.000000 0.250000 Pt\n0.000000 0.393949 0.250000 Pt\n",
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{
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{
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"structure_string": "Ce4 Si4 Ir8\n1.0\n-2.026320 2.026320 18.030459\n2.026320 -2.026320 18.030459\n2.026320 2.026320 -18.030459\nCe Si Ir\n4 4 8\ndirect\n0.675698 0.675698 0.000000 Ce\n0.425698 0.925698 0.500000 Ce\n0.074302 0.574302 0.500000 Ce\n0.324302 0.324302 0.000000 Ce\n0.786187 0.786187 0.000000 Si\n0.536187 0.036187 0.500000 Si\n0.963813 0.463813 0.500000 Si\n0.213813 0.213813 0.000000 Si\n0.750000 0.250000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n0.250000 0.750000 0.500000 Ir\n0.852358 0.852358 0.000000 Ir\n0.602358 0.102358 0.500000 Ir\n0.897642 0.397642 0.500000 Ir\n0.147642 0.147642 0.000000 Ir\n",
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"energy": -132.23628993,
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.23628993,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.256146,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.937000Z",
"spacegroup": 141
},
{
"id": "mp-1105536",
"created_at": "2022-09-04T14:45:05.264853Z",
"structure_string": "Ba2 U4 Te10\n1.0\n-4.153947 4.153947 7.578601\n4.153947 -4.153947 7.578601\n4.153947 4.153947 -7.578601\nBa U Te\n2 4 10\ndirect\n0.750000 0.750000 0.000000 Ba\n0.250000 0.250000 0.000000 Ba\n0.650942 0.150942 0.801884 U\n0.349058 0.849058 0.198116 U\n0.150942 0.349058 0.500000 U\n0.849058 0.650942 0.500000 U\n0.016258 0.516258 0.799386 Te\n0.716872 0.216872 0.200614 Te\n0.516258 0.716872 0.500000 Te\n0.216872 0.016258 0.500000 Te\n0.983742 0.483742 0.200614 Te\n0.283128 0.783128 0.799386 Te\n0.483742 0.283128 0.500000 Te\n0.783128 0.983742 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"U",
"Te"
],
"chemical_system": "Ba-Te-U",
"density": 7.945093989492903,
"density_atomic": 0.0305878566579965,
"volume": 523.0833980587902,
"volume_molar": 19.688011577057157,
"formula_full": "Ba2 U4 Te10",
"formula_reduced": "BaU2Te5",
"formula_anonymous": "AB2C5",
"energy": -99.97094669,
"energy_per_atom": -6.248184168125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.75094669,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001307,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.581000Z",
"spacegroup": 140
}
]
}