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{
"id": "mp-1025359",
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{
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{
"id": "mp-1100486",
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"structure_string": "Li9 Mn7 O16\n1.0\n5.761649 5.322038 0.000000\n-5.761649 5.322038 0.000000\n0.000000 2.066871 4.852510\nLi Mn O\n9 7 16\ndirect\n0.620342 0.379658 0.500000 Li\n0.258379 0.258379 0.491522 Li\n0.873847 0.126153 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.126153 0.873847 0.500000 Li\n0.741621 0.741621 0.508478 Li\n0.379658 0.620342 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.746622 0.253378 0.000000 Mn\n0.253378 0.746622 0.000000 Mn\n0.379035 0.130028 0.004866 Mn\n0.000000 0.000000 0.000000 Mn\n0.620965 0.869972 0.995134 Mn\n0.869972 0.620965 0.995134 Mn\n0.130028 0.379035 0.004866 Mn\n0.756695 0.492541 0.773381 O\n0.360820 0.360820 0.767655 O\n0.993554 0.241536 0.780726 O\n0.613775 0.112602 0.768306 O\n0.241536 0.993554 0.780726 O\n0.861416 0.861416 0.764287 O\n0.492541 0.756695 0.773381 O\n0.112602 0.613775 0.768306 O\n0.507459 0.243305 0.226619 O\n0.138584 0.138584 0.235713 O\n0.758464 0.006446 0.219274 O\n0.386225 0.887398 0.231694 O\n0.006446 0.758464 0.219274 O\n0.639180 0.639180 0.232345 O\n0.243305 0.507459 0.226619 O\n0.887398 0.386225 0.231694 O\n",
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{
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"created_at": "2022-09-04T14:45:05.295412Z",
"structure_string": "U4 B16 Ru16\n1.0\n-3.738117 3.738117 7.524763\n3.738117 -3.738117 7.524763\n3.738117 3.738117 -7.524763\nU B Ru\n4 16 16\ndirect\n0.250000 0.250000 0.000000 U\n0.750000 0.750000 0.000000 U\n0.500000 0.000000 0.500000 U\n0.000000 0.500000 0.500000 U\n0.223381 0.913113 0.971199 B\n0.723381 0.752183 0.310269 B\n0.163113 0.973381 0.471199 B\n0.663113 0.191914 0.189731 B\n0.526619 0.336887 0.528801 B\n0.026619 0.497817 0.189731 B\n0.586887 0.276619 0.028801 B\n0.086887 0.058086 0.310269 B\n0.441914 0.413113 0.689731 B\n0.941914 0.252183 0.028801 B\n0.002183 0.473381 0.810269 B\n0.502183 0.691914 0.528801 B\n0.308086 0.836887 0.810269 B\n0.808086 0.997817 0.471199 B\n0.747817 0.776619 0.689731 B\n0.247817 0.558086 0.971199 B\n0.535011 0.074164 0.233343 Ru\n0.035011 0.801667 0.460846 Ru\n0.324164 0.285011 0.733343 Ru\n0.824164 0.090821 0.039154 Ru\n0.214989 0.175836 0.266657 Ru\n0.714989 0.448333 0.039154 Ru\n0.425836 0.964989 0.766657 Ru\n0.925836 0.159179 0.460846 Ru\n0.340821 0.574164 0.539154 Ru\n0.840821 0.301667 0.766657 Ru\n0.051667 0.785011 0.960846 Ru\n0.551667 0.590821 0.266657 Ru\n0.409179 0.675836 0.960846 Ru\n0.909179 0.948333 0.733343 Ru\n0.698333 0.464989 0.539154 Ru\n0.198333 0.659179 0.233343 Ru\n",
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{
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"elements": [
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],
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"density": 7.532249004003523,
"density_atomic": 0.08091574065506148,
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"formula_full": "Ca1 Ir1 O3",
"formula_reduced": "CaIrO3",
"formula_anonymous": "ABC3",
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"formation_energy": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:55.297000Z",
"spacegroup": 221
},
{
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"structure_string": "Mg1 Cr1\n1.0\n3.161147 0.000000 0.000000\n0.000000 3.161147 0.000000\n0.000000 0.000000 3.747900\nMg Cr\n1 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Cr\n",
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"elements": [
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"chemical_system": "Cr-Mg",
"density": 3.3830040520309703,
"density_atomic": 0.05340139683443965,
"volume": 37.452203847786976,
"volume_molar": 11.27712216717934,
"formula_full": "Mg1 Cr1",
"formula_reduced": "MgCr",
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:48.980000Z",
"spacegroup": 123
},
{
"id": "mp-1246843",
"created_at": "2022-09-04T14:45:05.499456Z",
"structure_string": "K1 Ni1 N1\n1.0\n3.103163 -0.699301 0.717241\n2.219551 2.356492 0.000000\n0.441185 -0.415547 5.458788\nK Ni N\n1 1 1\ndirect\n0.882603 0.558699 0.999174 K\n0.883556 0.058221 0.479279 Ni\n0.251841 0.374079 0.430546 N\n",
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"elements": [
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"chemical_system": "K-N-Ni",
"density": 3.9513039508111896,
"density_atomic": 0.06385236797365326,
"volume": 46.98337892868529,
"volume_molar": 9.431350709632028,
"formula_full": "K1 Ni1 N1",
"formula_reduced": "KNiN",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:36:47.428000Z",
"spacegroup": 160
}
]
}