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{
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"structure_string": "Ce4 Se8\n1.0\n0.000000 6.068791 6.068791\n6.068791 0.000000 6.068791\n6.068791 6.068791 0.000000\nCe Se\n4 8\ndirect\n0.125000 0.125000 0.125000 Ce\n0.125000 0.125000 0.625000 Ce\n0.125000 0.625000 0.125000 Ce\n0.625000 0.125000 0.125000 Ce\n0.887872 0.887872 0.887872 Se\n0.887872 0.887872 0.336383 Se\n0.887872 0.336383 0.887872 Se\n0.336383 0.887872 0.887872 Se\n0.362128 0.362128 0.362128 Se\n0.362128 0.362128 0.913617 Se\n0.362128 0.913617 0.362128 Se\n0.913617 0.362128 0.362128 Se\n",
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{
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{
"id": "mp-13967",
"created_at": "2022-09-04T14:42:52.185366Z",
"structure_string": "Nb5 Cu4 Si4\n1.0\n-5.122631 5.122631 1.806368\n5.122631 -5.122631 1.806368\n5.122631 5.122631 -1.806368\nNb Cu Si\n5 4 4\ndirect\n0.500000 0.500000 0.000000 Nb\n0.129170 0.804151 0.933321 Nb\n0.195849 0.129170 0.325019 Nb\n0.804151 0.870830 0.674981 Nb\n0.870830 0.195849 0.066679 Nb\n0.396317 0.917929 0.314246 Cu\n0.603683 0.082071 0.685754 Cu\n0.917929 0.603683 0.521612 Cu\n0.082071 0.396317 0.478388 Cu\n0.247374 0.559149 0.806523 Si\n0.440851 0.247374 0.688225 Si\n0.559149 0.752626 0.311775 Si\n0.752626 0.440851 0.193477 Si\n",
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"formula_full": "Nb5 Cu4 Si4",
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{
"id": "mp-1185728",
"created_at": "2022-09-04T14:42:52.213192Z",
"structure_string": "Mg16 Pa1 Al12\n1.0\n5.287006 -7.622771 0.000000\n5.287006 7.622771 0.000000\n-5.703456 0.000000 7.316396\nMg Pa Al\n16 1 12\ndirect\n0.998231 0.998231 0.998231 Mg\n0.316632 0.316632 0.719637 Mg\n0.996803 0.996803 0.654851 Mg\n0.609562 0.609562 0.275206 Mg\n0.690759 0.391620 0.002458 Mg\n0.002458 0.690759 0.391620 Mg\n0.609562 0.275206 0.609562 Mg\n0.996803 0.654851 0.996803 Mg\n0.391620 0.002458 0.690759 Mg\n0.719637 0.316632 0.316632 Mg\n0.316632 0.719637 0.316632 Mg\n0.002458 0.391620 0.690759 Mg\n0.654851 0.996803 0.996803 Mg\n0.275206 0.609562 0.609562 Mg\n0.690759 0.002458 0.391620 Mg\n0.391620 0.690759 0.002458 Mg\n0.372288 0.372288 0.372288 Pa\n0.626861 0.626861 0.807194 Al\n0.809284 0.809284 0.170793 Al\n0.364977 0.186884 0.005067 Al\n0.807194 0.626861 0.626861 Al\n0.186884 0.005067 0.364977 Al\n0.364977 0.005067 0.186884 Al\n0.170793 0.809284 0.809284 Al\n0.809284 0.170793 0.809284 Al\n0.005067 0.364977 0.186884 Al\n0.005067 0.186884 0.364977 Al\n0.626861 0.807194 0.626861 Al\n0.186884 0.364977 0.005067 Al\n",
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{
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"created_at": "2022-09-04T14:42:52.014969Z",
"structure_string": "V2 Bi8 O17\n1.0\n1.858441 3.751163 0.000000\n-1.858441 3.751163 0.000000\n0.000000 2.655044 32.067603\nV Bi O\n2 8 17\ndirect\n0.704933 0.704933 0.609510 V\n0.309525 0.309525 0.786337 V\n0.005076 0.005076 0.974703 Bi\n0.363994 0.363994 0.091059 Bi\n0.592915 0.592915 0.193647 Bi\n0.947420 0.947420 0.308772 Bi\n0.193820 0.193820 0.409682 Bi\n0.537842 0.537842 0.522714 Bi\n0.143632 0.143632 0.698470 Bi\n0.755398 0.755398 0.874711 Bi\n0.606949 0.606949 0.124614 O\n0.959856 0.959856 0.056149 O\n0.268203 0.268203 0.192625 O\n0.195135 0.195135 0.341381 O\n0.545259 0.545259 0.274214 O\n0.870618 0.870618 0.407601 O\n0.799395 0.799395 0.555731 O\n0.155060 0.155060 0.490623 O\n0.182438 0.182438 0.622691 O\n0.492295 0.492295 0.596463 O\n0.404560 0.404560 0.731711 O\n0.769413 0.769413 0.668014 O\n0.786831 0.786831 0.800120 O\n0.097181 0.097181 0.774139 O\n0.014861 0.014861 0.906013 O\n0.374827 0.374827 0.843727 O\n0.681368 0.681368 0.972184 O\n",
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{
"id": "mp-1225080",
"created_at": "2022-09-04T14:42:52.020865Z",
"structure_string": "Fe1 Cu1 Rh4 Se8\n1.0\n0.000000 5.204725 5.204725\n5.204725 0.000000 5.204725\n5.204725 5.204725 0.000000\nFe Cu Rh Se\n1 1 4 8\ndirect\n0.500000 0.500000 0.500000 Fe\n0.750000 0.750000 0.750000 Cu\n0.627535 0.124155 0.124155 Rh\n0.124155 0.627535 0.124155 Rh\n0.124155 0.124155 0.627535 Rh\n0.124155 0.124155 0.124155 Rh\n0.343277 0.885574 0.885574 Se\n0.885574 0.343277 0.885574 Se\n0.885574 0.885574 0.343277 Se\n0.885574 0.885574 0.885574 Se\n0.899257 0.366914 0.366914 Se\n0.366914 0.899257 0.366914 Se\n0.366914 0.366914 0.899257 Se\n0.366914 0.366914 0.366914 Se\n",
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{
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"structure_string": "Ce1 Al2 Zn2\n1.0\n-2.101606 2.101606 5.464676\n2.101606 -2.101606 5.464676\n2.101606 2.101606 -5.464676\nCe Al Zn\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.611803 0.611803 0.000000 Zn\n0.388197 0.388197 0.000000 Zn\n",
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{
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{
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"structure_string": "Mg14 Al1 Si1\n1.0\n6.249853 0.000000 -0.000000\n-3.124927 5.412531 -0.000000\n0.000000 0.000000 10.252569\nMg Al Si\n14 1 1\ndirect\n0.166916 0.833458 0.125000 Mg\n0.166204 0.833101 0.625000 Mg\n0.666542 0.333084 0.125000 Mg\n0.666899 0.333796 0.625000 Mg\n0.666542 0.833458 0.125000 Mg\n0.666899 0.833101 0.625000 Mg\n0.332413 0.167587 0.375213 Mg\n0.332413 0.167587 0.874787 Mg\n0.332413 0.664826 0.375213 Mg\n0.332413 0.664826 0.874787 Mg\n0.835174 0.167587 0.375213 Mg\n0.835174 0.167587 0.874787 Mg\n0.833333 0.666667 0.374627 Mg\n0.833333 0.666667 0.875373 Mg\n0.166667 0.333333 0.125000 Al\n0.166667 0.333333 0.625000 Si\n",
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"volume": 367.8424582750108,
"volume_molar": 6.922497066364194,
"formula_full": "Ca2 P4 H12 O14",
"formula_reduced": "CaP2H6O7",
"formula_anonymous": "AB2C6D7",
"energy": -197.81883594,
"energy_per_atom": -6.181838623125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.20083594,
"band_gap": 6.4004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015229,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.559000Z",
"spacegroup": 2
},
{
"id": "mp-1235882",
"created_at": "2022-09-04T14:42:52.533614Z",
"structure_string": "Sr4 Li1 Mn2 Ga2 O10\n1.0\n-0.000046 -0.023547 5.660657\n0.000165 5.746521 -0.024314\n-8.185529 2.861244 2.818210\nSr Li Mn Ga O\n4 1 2 2 10\ndirect\n0.085919 0.621493 0.792429 Sr\n0.914081 0.378507 0.207571 Sr\n0.621651 0.086052 0.792428 Sr\n0.378349 0.913948 0.207572 Sr\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.703828 0.644067 0.500007 Ga\n0.296172 0.355933 0.499993 Ga\n0.256517 0.256465 0.986827 O\n0.248268 0.748408 0.003306 O\n0.751732 0.251592 0.996694 O\n0.743483 0.743535 0.013173 O\n0.669118 0.690710 0.695158 O\n0.330882 0.309290 0.304842 O\n0.135765 0.114049 0.695102 O\n0.864235 0.885951 0.304898 O\n0.341327 0.682584 0.500008 O\n0.658673 0.317416 0.499992 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Mn",
"Ga",
"O"
],
"chemical_system": "Ga-Li-Mn-O-Sr",
"density": 4.781690552164111,
"density_atomic": 0.07135747901944693,
"volume": 266.26501189625776,
"volume_molar": 8.439396742643888,
"formula_full": "Sr4 Li1 Mn2 Ga2 O10",
"formula_reduced": "Sr4LiMn2(GaO5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -131.030426,
"energy_per_atom": -6.8963382105263165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.824426,
"band_gap": 0.1051999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9966217,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.699000Z",
"spacegroup": 12
}
]
}