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{
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{
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"structure_string": "Bi4 Mo4 O20\n1.0\n5.785834 -0.097829 0.000751\n-2.627746 8.809761 0.003017\n0.001706 0.004446 11.384064\nBi Mo O\n4 4 20\ndirect\n0.166694 0.166458 0.089000 Bi\n0.833337 0.833537 0.910989 Bi\n0.666072 0.666333 0.410989 Bi\n0.333927 0.333663 0.589012 Bi\n0.785687 0.947649 0.643602 Mo\n0.214302 0.052351 0.356394 Mo\n0.713912 0.552181 0.143433 Mo\n0.286087 0.447822 0.856568 Mo\n0.533379 0.368394 0.085716 O\n0.074545 0.333844 0.965452 O\n0.526887 0.657141 0.203591 O\n0.679638 0.512697 0.552863 O\n0.870681 0.529416 0.273345 O\n0.370422 0.029207 0.226664 O\n0.574355 0.833682 0.534393 O\n0.425639 0.166317 0.465611 O\n0.320356 0.487301 0.447139 O\n0.966535 0.131433 0.585845 O\n0.129315 0.470586 0.726657 O\n0.466620 0.631611 0.914287 O\n0.033455 0.868571 0.414157 O\n0.629576 0.970791 0.773342 O\n0.821170 0.987488 0.052637 O\n0.178851 0.012512 0.947350 O\n0.473107 0.342859 0.796416 O\n0.925450 0.666154 0.034550 O\n0.972512 0.842714 0.703996 O\n0.027489 0.157288 0.296001 O\n",
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{
"id": "mp-1185667",
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"structure_string": "Na3 Ge1\n1.0\n0.000000 3.712935 3.712935\n3.712935 0.000000 3.712935\n3.712935 3.712935 0.000000\nNa Ge\n3 1\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ge\n",
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{
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"structure_string": "Ti1 Ru3\n1.0\n3.859584 0.000000 0.000000\n0.000000 3.859584 0.000000\n0.000000 0.000000 3.859584\nTi Ru\n1 3\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n",
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{
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"structure_string": "Ni7 Te6 Cl2 O18\n1.0\n5.591416 -5.650256 0.000000\n5.591416 5.650256 0.000000\n-0.118299 0.000000 7.948292\nNi Te Cl O\n7 6 2 18\ndirect\n0.459012 0.130997 0.380049 Ni\n0.380049 0.459012 0.130997 Ni\n0.869003 0.619951 0.540988 Ni\n0.130997 0.380049 0.459012 Ni\n0.500000 0.500000 0.500000 Ni\n0.619951 0.540988 0.869003 Ni\n0.540988 0.869003 0.619951 Ni\n0.793980 0.306261 0.205024 Te\n0.306261 0.205024 0.793980 Te\n0.693739 0.794976 0.206020 Te\n0.205024 0.793980 0.306261 Te\n0.794976 0.206020 0.693739 Te\n0.206020 0.693739 0.794976 Te\n0.795489 0.795489 0.795489 Cl\n0.204511 0.204511 0.204511 Cl\n0.082785 0.533121 0.661190 O\n0.427451 0.005722 0.801141 O\n0.198859 0.572549 0.994278 O\n0.338810 0.917215 0.466879 O\n0.711039 0.433526 0.645211 O\n0.801141 0.427451 0.005722 O\n0.005722 0.801141 0.427451 O\n0.466879 0.338810 0.917215 O\n0.645211 0.711039 0.433526 O\n0.288961 0.566474 0.354789 O\n0.661190 0.082785 0.533121 O\n0.572549 0.994278 0.198859 O\n0.354789 0.288961 0.566474 O\n0.533121 0.661190 0.082785 O\n0.917215 0.466879 0.338810 O\n0.994278 0.198859 0.572549 O\n0.433526 0.645211 0.711039 O\n0.566474 0.354789 0.288961 O\n",
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{
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"structure_string": "La4 Sm1 Mn5 O15\n1.0\n2.782440 -13.915447 0.000000\n2.782440 13.915447 0.000000\n0.000000 0.000000 3.932287\nLa Sm Mn O\n4 1 5 15\ndirect\n0.099851 0.900149 0.500000 La\n0.699774 0.300226 0.500000 La\n0.300226 0.699774 0.500000 La\n0.900149 0.099851 0.500000 La\n0.500000 0.500000 0.500000 Sm\n0.799824 0.200176 0.000000 Mn\n0.400806 0.599194 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.599194 0.400806 0.000000 Mn\n0.200176 0.799824 0.000000 Mn\n0.000000 0.500000 0.000000 O\n0.600907 0.900708 0.000000 O\n0.203077 0.300510 0.000000 O\n0.796923 0.699490 0.000000 O\n0.399093 0.099292 0.000000 O\n0.500000 0.000000 0.000000 O\n0.099292 0.399093 0.000000 O\n0.699490 0.796923 0.000000 O\n0.300510 0.203077 0.000000 O\n0.900708 0.600907 0.000000 O\n0.200622 0.799378 0.500000 O\n0.799378 0.200622 0.500000 O\n0.401785 0.598215 0.500000 O\n0.000000 0.000000 0.500000 O\n0.598215 0.401785 0.500000 O\n",
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{
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{
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"structure_string": "Eu2 Br6\n1.0\n2.089395 -6.740318 0.000000\n2.089395 6.740318 0.000000\n0.000000 0.000000 9.101292\nEu Br\n2 6\ndirect\n0.255518 0.744482 0.250000 Eu\n0.744482 0.255518 0.750000 Eu\n0.645278 0.354722 0.065611 Br\n0.354722 0.645278 0.934389 Br\n0.354722 0.645278 0.565611 Br\n0.645278 0.354722 0.434389 Br\n0.909002 0.090998 0.250000 Br\n0.090998 0.909002 0.750000 Br\n",
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"updated_at": "2021-11-28T01:38:29.841000Z",
"spacegroup": 63
},
{
"id": "mp-1013528",
"created_at": "2022-09-04T14:48:11.225887Z",
"structure_string": "Ba3 N2\n1.0\n5.369062 0.000000 0.000000\n0.000000 5.369062 0.000000\n0.000000 0.000000 5.369062\nBa N\n3 2\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ba-N",
"density": 4.720641166264978,
"density_atomic": 0.032305372057601756,
"volume": 154.7730201368615,
"volume_molar": 18.64129826228989,
"formula_full": "Ba3 N2",
"formula_reduced": "Ba3N2",
"formula_anonymous": "A2B3",
"energy": -21.86914239,
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"energy_uncorrected": -21.14714239,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:33.784000Z",
"spacegroup": 221
},
{
"id": "mp-862670",
"created_at": "2022-09-04T14:48:11.229172Z",
"structure_string": "Sr6 Co2 C6 N6\n1.0\n4.357838 -7.547997 0.000000\n4.357838 7.547997 0.000000\n0.000000 0.000000 5.433350\nSr Co C N\n6 2 6 6\ndirect\n0.307452 0.934613 0.750000 Sr\n0.065387 0.372839 0.750000 Sr\n0.934613 0.627161 0.250000 Sr\n0.692548 0.065387 0.250000 Sr\n0.627161 0.692548 0.750000 Sr\n0.372839 0.307452 0.250000 Sr\n0.666667 0.333333 0.750000 Co\n0.333333 0.666667 0.250000 Co\n0.451403 0.302925 0.750000 C\n0.697075 0.148478 0.750000 C\n0.302925 0.851522 0.250000 C\n0.548597 0.697075 0.250000 C\n0.851522 0.548597 0.750000 C\n0.148478 0.451403 0.250000 C\n0.295587 0.272479 0.750000 N\n0.727521 0.023108 0.750000 N\n0.272479 0.976892 0.250000 N\n0.023108 0.295587 0.250000 N\n0.704413 0.727521 0.250000 N\n0.976892 0.704413 0.750000 N\n",
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"elements": [
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],
"chemical_system": "C-Co-N-Sr",
"density": 3.7151017582157464,
"density_atomic": 0.0559537911732866,
"volume": 357.4377996668862,
"volume_molar": 10.762703712693352,
"formula_full": "Sr6 Co2 C6 N6",
"formula_reduced": "Sr3Co(CN)3",
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}
]
}