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{
"id": "mp-559337",
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{
"id": "mp-1184862",
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{
"id": "mp-1206725",
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"structure_string": "Li1 Al1 Pd1\n1.0\n-2.107697 -3.652615 -0.004132\n-2.107646 3.652585 0.004133\n0.000001 -0.002425 -2.735608\nLi Al Pd\n1 1 1\ndirect\n0.333309 0.666696 0.999984 Li\n0.000023 0.999974 0.000004 Al\n0.666668 0.333330 0.500012 Pd\n",
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{
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{
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"structure_string": "Hf10 Zn2 Sb6\n1.0\n4.300491 -7.448669 0.000000\n4.300491 7.448669 0.000000\n0.000000 0.000000 5.786708\nHf Zn Sb\n10 2 6\ndirect\n0.730888 0.730888 0.250000 Hf\n0.730888 0.000000 0.750000 Hf\n0.000000 0.269112 0.250000 Hf\n0.000000 0.730888 0.750000 Hf\n0.269112 0.269112 0.750000 Hf\n0.269112 0.000000 0.250000 Hf\n0.333333 0.666667 0.500000 Hf\n0.666667 0.333333 0.000000 Hf\n0.666667 0.333333 0.500000 Hf\n0.333333 0.666667 0.000000 Hf\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.386041 0.000000 0.750000 Sb\n0.386041 0.386041 0.250000 Sb\n0.000000 0.613959 0.250000 Sb\n0.000000 0.386041 0.750000 Sb\n0.613959 0.613959 0.750000 Sb\n0.613959 0.000000 0.250000 Sb\n",
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{
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"structure_string": "Si32 C12\n1.0\n4.942462 0.000000 0.000000\n0.086945 12.201819 0.000000\n2.215437 5.954115 10.531830\nSi C\n32 12\ndirect\n0.819349 0.689154 0.969832 Si\n0.180651 0.310846 0.030168 Si\n0.498761 0.604004 0.909959 Si\n0.501239 0.395996 0.090041 Si\n0.532416 0.400122 0.824339 Si\n0.467584 0.599878 0.175661 Si\n0.138558 0.438245 0.674148 Si\n0.861442 0.561755 0.325852 Si\n0.719491 0.387336 0.541308 Si\n0.280509 0.612664 0.458692 Si\n0.775884 0.611880 0.606589 Si\n0.224116 0.388120 0.393411 Si\n0.184201 0.591563 0.759928 Si\n0.815799 0.408437 0.240072 Si\n0.239738 0.830951 0.735502 Si\n0.760262 0.169049 0.264498 Si\n0.211848 0.098471 0.080158 Si\n0.788152 0.901529 0.919842 Si\n0.364458 0.002503 0.863083 Si\n0.635542 0.997497 0.136917 Si\n0.008066 0.021367 0.664560 Si\n0.991934 0.978633 0.335440 Si\n0.357124 0.057818 0.408721 Si\n0.642876 0.942182 0.591279 Si\n0.843744 0.209602 0.428409 Si\n0.156256 0.790398 0.571591 Si\n0.424489 0.220648 0.546855 Si\n0.575511 0.779352 0.453145 Si\n0.151229 0.215375 0.795208 Si\n0.848771 0.784625 0.204792 Si\n0.711456 0.195320 0.926413 Si\n0.288544 0.804680 0.073587 Si\n0.146141 0.662472 0.879454 C\n0.853859 0.337528 0.120546 C\n0.574573 0.575821 0.770034 C\n0.425427 0.424179 0.229966 C\n0.755777 0.437190 0.659268 C\n0.244223 0.562810 0.340732 C\n0.377467 0.127867 0.913034 C\n0.622533 0.872133 0.086966 C\n0.226161 0.114250 0.714741 C\n0.773839 0.885750 0.285259 C\n0.158390 0.138611 0.488340 C\n0.841610 0.861389 0.511660 C\n",
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{
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"structure_string": "Li2 Ce1 N2\n1.0\n1.795641 -3.110141 0.000000\n1.795641 3.110141 0.000000\n0.000000 0.000000 5.471570\nLi Ce N\n2 1 2\ndirect\n0.666667 0.333333 0.394251 Li\n0.333333 0.666667 0.605749 Li\n0.000000 0.000000 0.000000 Ce\n0.666667 0.333333 0.774309 N\n0.333333 0.666667 0.225691 N\n",
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{
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"id": "mp-1176667",
"created_at": "2022-09-04T14:39:14.938298Z",
"structure_string": "Li4 Mn8 B8 O24\n1.0\n5.308930 0.000000 0.000000\n0.321805 6.128703 0.000000\n0.698560 2.412971 15.331796\nLi Mn B O\n4 8 8 24\ndirect\n0.410441 0.142256 0.599256 Li\n0.906182 0.641875 0.849109 Li\n0.909001 0.638554 0.349679 Li\n0.096544 0.367453 0.148183 Li\n0.093521 0.072498 0.840339 Mn\n0.410451 0.433595 0.908991 Mn\n0.409900 0.433129 0.410001 Mn\n0.910807 0.936615 0.659527 Mn\n0.088438 0.071453 0.339853 Mn\n0.591455 0.575536 0.590242 Mn\n0.585463 0.572855 0.086364 Mn\n0.907860 0.936355 0.157457 Mn\n0.580161 0.235612 0.753008 B\n0.423565 0.758732 0.748034 B\n0.926243 0.275804 0.996401 B\n0.923626 0.256812 0.498215 B\n0.077645 0.735105 0.503077 B\n0.073056 0.728263 0.001726 B\n0.576666 0.253974 0.251747 B\n0.421678 0.748520 0.248109 B\n0.322234 0.646477 0.990109 O\n0.472254 0.199821 0.838742 O\n0.940702 0.837419 0.935554 O\n0.046614 0.344656 0.914174 O\n0.165258 0.802120 0.759277 O\n0.825828 0.142933 0.742269 O\n0.068496 0.144568 0.563483 O\n0.567539 0.643789 0.812559 O\n0.043081 0.341568 0.417559 O\n0.542585 0.846908 0.667633 O\n0.665848 0.300067 0.509153 O\n0.564512 0.644439 0.316520 O\n0.447231 0.335485 0.684702 O\n0.322153 0.640126 0.492868 O\n0.466256 0.200739 0.336620 O\n0.967511 0.703491 0.588440 O\n0.430991 0.356890 0.186413 O\n0.944981 0.834278 0.434405 O\n0.164756 0.801941 0.259651 O\n0.831704 0.188020 0.236955 O\n0.963746 0.671585 0.087019 O\n0.058227 0.165766 0.064217 O\n0.548264 0.809768 0.167496 O\n0.674316 0.344902 0.004974 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.121503598460332,
"density_atomic": 0.08820314477640717,
"volume": 498.84842668069183,
"volume_molar": 6.827580553126513,
"formula_full": "Li4 Mn8 B8 O24",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -359.81765864,
"energy_per_atom": -8.17767406,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.98565864,
"band_gap": 0.1311,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 36.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.098000Z",
"spacegroup": 1
},
{
"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
}
]
}