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{
"id": "mp-556186",
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{
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{
"id": "mp-1079128",
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"structure_string": "Cr4 Bi4\n1.0\n7.564631 0.000000 0.000000\n0.000000 4.105555 0.000000\n0.000000 0.025600 6.525258\nCr Bi\n4 4\ndirect\n0.926688 0.273371 0.676354 Cr\n0.426688 0.726629 0.823646 Cr\n0.073312 0.726629 0.323646 Cr\n0.573312 0.273371 0.176354 Cr\n0.287389 0.227785 0.532852 Bi\n0.787389 0.772215 0.967148 Bi\n0.712611 0.772215 0.467148 Bi\n0.212611 0.227785 0.032852 Bi\n",
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{
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"formula_full": "Bi4 Se3 N2",
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{
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"created_at": "2022-09-04T14:44:03.387982Z",
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{
"id": "mp-1224507",
"created_at": "2022-09-04T14:47:27.610648Z",
"structure_string": "In2 Ga2 S6\n1.0\n1.967624 -3.408025 0.000000\n1.967624 3.408025 0.000000\n0.000000 0.000000 18.888809\nIn Ga S\n2 2 6\ndirect\n0.333333 0.666667 0.493265 In\n0.666667 0.333333 0.133660 In\n0.000000 0.000000 0.878180 Ga\n0.666667 0.333333 0.699798 Ga\n0.000000 0.000000 0.746938 S\n0.666667 0.333333 0.259413 S\n0.666667 0.333333 0.582577 S\n0.000000 0.000000 0.431322 S\n0.666667 0.333333 0.909817 S\n0.000000 0.000000 0.071629 S\n",
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"formula_full": "In2 Ga2 S6",
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{
"id": "mp-1207048",
"created_at": "2022-09-04T14:47:56.050392Z",
"structure_string": "Tm2 Ti1 Ge2\n1.0\n2.984366 0.000000 0.000000\n0.000000 2.984366 0.000000\n0.000000 0.000000 14.221935\nTm Ti Ge\n2 1 2\ndirect\n0.500000 0.500000 0.622024 Tm\n0.500000 0.500000 0.377976 Tm\n0.500000 0.500000 0.000000 Ti\n0.500000 0.500000 0.177956 Ge\n0.500000 0.500000 0.822044 Ge\n",
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{
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"structure_string": "Ho4 Fe1 Sn8\n1.0\n4.444893 0.000000 0.000000\n0.000000 4.462090 0.000000\n0.000000 0.000000 16.605062\nHo Fe Sn\n4 1 8\ndirect\n0.000000 0.000000 0.096501 Ho\n0.000000 0.500000 0.602217 Ho\n0.500000 0.500000 0.395641 Ho\n0.500000 0.000000 0.900211 Ho\n0.000000 0.000000 0.306021 Fe\n0.000000 0.000000 0.454547 Sn\n0.000000 0.500000 0.935760 Sn\n0.500000 0.500000 0.064085 Sn\n0.500000 0.000000 0.573391 Sn\n0.000000 0.500000 0.236287 Sn\n0.000000 0.000000 0.749483 Sn\n0.500000 0.000000 0.237390 Sn\n0.500000 0.500000 0.751467 Sn\n",
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{
"id": "mp-1179740",
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"structure_string": "Rh2 C16 N8 Cl14\n1.0\n8.242475 0.000000 0.000000\n0.000000 8.966622 0.000000\n0.000000 0.000000 13.711439\nRh C N Cl\n2 16 8 14\ndirect\n0.123123 0.500000 0.500000 Rh\n0.876877 0.000000 0.000000 Rh\n0.569554 0.209359 0.453269 C\n0.569554 0.790641 0.546731 C\n0.430446 0.290641 0.953269 C\n0.430446 0.709359 0.046731 C\n0.353218 0.254590 0.329808 C\n0.353218 0.745410 0.670192 C\n0.646782 0.245410 0.829808 C\n0.646782 0.754590 0.170192 C\n0.841643 0.447697 0.163389 C\n0.841643 0.552303 0.836611 C\n0.158357 0.052303 0.663389 C\n0.158357 0.947697 0.336611 C\n0.094539 0.296210 0.143253 C\n0.094539 0.703790 0.856747 C\n0.905461 0.203790 0.643253 C\n0.905461 0.796210 0.356747 C\n0.448503 0.223503 0.399129 N\n0.448503 0.776497 0.600871 N\n0.551497 0.276497 0.899129 N\n0.551497 0.723503 0.100871 N\n0.952555 0.364503 0.143939 N\n0.952555 0.635497 0.856061 N\n0.047445 0.135497 0.643939 N\n0.047445 0.864503 0.356061 N\n0.905521 0.380113 0.593421 Cl\n0.905521 0.619887 0.406579 Cl\n0.094479 0.119887 0.093421 Cl\n0.094479 0.880113 0.906579 Cl\n0.124734 0.291396 0.394872 Cl\n0.124734 0.708604 0.605128 Cl\n0.875266 0.208604 0.894872 Cl\n0.875266 0.791396 0.105128 Cl\n0.316599 0.397746 0.601654 Cl\n0.316599 0.602254 0.398346 Cl\n0.683401 0.102254 0.101654 Cl\n0.683401 0.897746 0.898346 Cl\n0.610498 0.000000 0.500000 Cl\n0.389502 0.500000 0.000000 Cl\n",
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"formula_full": "Rh2 C16 N8 Cl14",
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{
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{
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"structure_string": "Cd8 P4 Cl8\n1.0\n9.117773 0.000000 0.000000\n0.000000 7.853698 0.000000\n0.000000 4.026522 7.075953\nCd P Cl\n8 4 8\ndirect\n0.419184 0.430674 0.268046 Cd\n0.919184 0.569326 0.231954 Cd\n0.580816 0.569326 0.731954 Cd\n0.080816 0.430674 0.768046 Cd\n0.295130 0.968764 0.209085 Cd\n0.795130 0.031236 0.290915 Cd\n0.704870 0.031236 0.790915 Cd\n0.204870 0.968764 0.709085 Cd\n0.891368 0.934669 0.055266 P\n0.108632 0.065331 0.944734 P\n0.608632 0.934669 0.555266 P\n0.391368 0.065331 0.444734 P\n0.026701 0.243259 0.305555 Cl\n0.473299 0.243259 0.805555 Cl\n0.526701 0.756741 0.194445 Cl\n0.973299 0.756741 0.694445 Cl\n0.195971 0.578847 0.422292 Cl\n0.695971 0.421153 0.077708 Cl\n0.804029 0.421153 0.577708 Cl\n0.304029 0.578847 0.922292 Cl\n",
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"band_gap": 1.5027,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011585,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.083000Z",
"spacegroup": 14
},
{
"id": "mp-1186807",
"created_at": "2022-09-04T14:39:49.289911Z",
"structure_string": "Pu2 Mg2\n1.0\n5.407841 0.000000 0.000000\n0.000000 3.052536 0.000000\n0.000000 0.000000 6.138944\nPu Mg\n2 2\ndirect\n0.750000 0.500002 0.359948 Pu\n0.250000 0.500002 0.640052 Pu\n0.250000 0.000000 0.139685 Mg\n0.750000 0.000000 0.860314 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pu",
"Mg"
],
"chemical_system": "Mg-Pu",
"density": 8.792846242387046,
"density_atomic": 0.039471316427939,
"volume": 101.33941205894713,
"volume_molar": 15.257005098865525,
"formula_full": "Pu2 Mg2",
"formula_reduced": "PuMg",
"formula_anonymous": "AB",
"energy": -31.23255712,
"energy_per_atom": -7.80813928,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.23255712,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9023459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.763000Z",
"spacegroup": 51
}
]
}