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{
"id": "mp-5078",
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{
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{
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{
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"structure_string": "Nd1 Tl3\n1.0\n4.842101 0.000000 0.000000\n0.000000 4.842101 0.000000\n0.000000 0.000000 4.842101\nNd Tl\n1 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.000000 Tl\n0.500000 0.000000 0.500000 Tl\n0.000000 0.500000 0.500000 Tl\n",
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{
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"structure_string": "Hg4 Se4 N4 O12\n1.0\n5.311233 0.000000 0.000000\n0.000000 6.671857 0.000000\n0.000000 5.361586 13.970772\nHg Se N O\n4 4 4 12\ndirect\n0.946010 0.361610 0.201787 Hg\n0.553990 0.361610 0.701787 Hg\n0.053990 0.638390 0.798213 Hg\n0.446010 0.638390 0.298213 Hg\n0.510677 0.694743 0.083717 Se\n0.989323 0.694743 0.583717 Se\n0.489323 0.305257 0.916283 Se\n0.010677 0.305257 0.416283 Se\n0.985389 0.117443 0.123850 N\n0.514611 0.117443 0.623850 N\n0.014611 0.882557 0.876150 N\n0.485389 0.882557 0.376150 N\n0.407635 0.462297 0.171967 O\n0.092365 0.462297 0.671967 O\n0.592365 0.537703 0.828033 O\n0.907635 0.537703 0.328033 O\n0.516199 0.859491 0.152182 O\n0.983801 0.859491 0.652182 O\n0.483801 0.140509 0.847818 O\n0.016199 0.140509 0.347818 O\n0.822913 0.623419 0.075042 O\n0.677087 0.623419 0.575042 O\n0.177087 0.376581 0.924958 O\n0.322913 0.376581 0.424958 O\n",
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"formula_full": "Hg4 Se4 N4 O12",
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{
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"structure_string": "Fe1 Ni3\n1.0\n0.000000 2.815224 2.815224\n2.815224 0.000000 2.815224\n2.815224 2.815224 0.000000\nFe Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 Fe\n0.750000 0.750000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n0.500000 0.500000 0.500000 Ni\n",
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{
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"structure_string": "Li8 V4 O4 F16\n1.0\n5.448140 0.000000 0.000000\n0.000000 7.203421 0.000000\n0.000000 0.000000 9.607255\nLi V O F\n8 4 4 16\ndirect\n0.499485 0.701469 0.280379 Li\n0.034187 0.874803 0.428224 Li\n0.465813 0.125197 0.928224 Li\n0.000515 0.298531 0.780379 Li\n0.500515 0.201469 0.219621 Li\n0.965813 0.374803 0.071776 Li\n0.534187 0.625197 0.571776 Li\n0.999485 0.798531 0.719621 Li\n0.972832 0.948353 0.052340 V\n0.527168 0.051647 0.552340 V\n0.027168 0.448353 0.447660 V\n0.472832 0.551647 0.947660 V\n0.753364 0.899878 0.578883 O\n0.746636 0.100122 0.078883 O\n0.246636 0.399878 0.921117 O\n0.253364 0.600122 0.421117 O\n0.272827 0.765825 0.002177 F\n0.772827 0.734175 0.997823 F\n0.006204 0.851945 0.235462 F\n0.249455 0.889659 0.589310 F\n0.485738 0.988705 0.351850 F\n0.014262 0.011295 0.851850 F\n0.250545 0.110341 0.089310 F\n0.493796 0.148055 0.735462 F\n0.227173 0.234175 0.502177 F\n0.727173 0.265825 0.497823 F\n0.993796 0.351945 0.264538 F\n0.750545 0.389659 0.910690 F\n0.514262 0.488705 0.148150 F\n0.985738 0.511295 0.648150 F\n0.749455 0.610341 0.410690 F\n0.506204 0.648055 0.764538 F\n",
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{
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"structure_string": "K4 Mg2 H16 C4 O20\n1.0\n6.269484 0.000000 0.000000\n0.000000 6.948218 0.000000\n0.000000 4.878177 11.246495\nK Mg H C O\n4 2 16 4 20\ndirect\n0.851274 0.766573 0.817404 K\n0.351274 0.233427 0.682596 K\n0.648726 0.766573 0.317404 K\n0.148726 0.233427 0.182596 K\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.176202 0.302378 0.923124 H\n0.199435 0.791616 0.978421 H\n0.395610 0.423976 0.886597 H\n0.341586 0.803947 0.862167 H\n0.895610 0.576024 0.613403 H\n0.841586 0.196053 0.637833 H\n0.676202 0.697622 0.576876 H\n0.699435 0.208384 0.521579 H\n0.300565 0.791616 0.478421 H\n0.323798 0.302378 0.423124 H\n0.158414 0.803947 0.362167 H\n0.104390 0.423976 0.386597 H\n0.658414 0.196053 0.137833 H\n0.604390 0.576024 0.113403 H\n0.800565 0.208384 0.021579 H\n0.823798 0.697622 0.076876 H\n0.849494 0.256637 0.824087 C\n0.349494 0.743363 0.675913 C\n0.650506 0.256637 0.324087 C\n0.150506 0.743363 0.175913 C\n0.333224 0.289940 0.943470 O\n0.919246 0.331160 0.900097 O\n0.283247 0.889098 0.905733 O\n0.694230 0.121964 0.852385 O\n0.437229 0.682357 0.780608 O\n0.937229 0.317643 0.719392 O\n0.194230 0.878036 0.647615 O\n0.419246 0.668840 0.599903 O\n0.833224 0.710060 0.556530 O\n0.783247 0.110902 0.594267 O\n0.216753 0.889098 0.405733 O\n0.166776 0.289940 0.443470 O\n0.580754 0.331160 0.400097 O\n0.805770 0.121964 0.352385 O\n0.062771 0.682357 0.280608 O\n0.562771 0.317643 0.219392 O\n0.305770 0.878036 0.147615 O\n0.716753 0.110902 0.094267 O\n0.080754 0.668840 0.099903 O\n0.666776 0.710060 0.056530 O\n",
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"structure_string": "K4 La4 Y4 Bi4 O24\n1.0\n8.467824 0.000000 0.000000\n0.000000 8.592039 0.000000\n0.000000 0.000000 8.592186\nK La Y Bi O\n4 4 4 4 24\ndirect\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 -0.000000 K\n-0.000000 0.500000 -0.000000 K\n-0.000000 -0.000000 0.500000 K\n-0.000000 0.500000 0.500000 La\n0.500000 -0.000000 -0.000000 La\n-0.000000 0.000000 -0.000000 La\n0.500000 0.500000 0.500000 La\n0.250000 0.250000 0.250000 Y\n0.750000 0.750000 0.250000 Y\n0.750000 0.250000 0.750000 Y\n0.250000 0.750000 0.750000 Y\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.993815 0.210987 0.275241 O\n0.006185 0.789013 0.275241 O\n0.006185 0.210987 0.724759 O\n0.993815 0.789013 0.724759 O\n0.282290 0.994248 0.191087 O\n0.282290 0.005752 0.808913 O\n0.717710 0.005752 0.191087 O\n0.717710 0.994248 0.808913 O\n0.208381 0.259500 0.993470 O\n0.791619 0.259500 0.006530 O\n0.208381 0.740500 0.006530 O\n0.791619 0.740500 0.993470 O\n0.506185 0.289013 0.224759 O\n0.493815 0.710987 0.224759 O\n0.493815 0.289013 0.775241 O\n0.506185 0.710987 0.775241 O\n0.217710 0.505752 0.308913 O\n0.217710 0.494248 0.691087 O\n0.782290 0.494248 0.308913 O\n0.782290 0.505752 0.691087 O\n0.291619 0.240500 0.506530 O\n0.708381 0.240500 0.493470 O\n0.291619 0.759500 0.493470 O\n0.708381 0.759500 0.506530 O\n",
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"elements": [
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],
"chemical_system": "Bi-K-La-O-Y",
"density": 6.076410987346035,
"density_atomic": 0.0639864858026427,
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"volume_molar": 9.41158228094358,
"formula_full": "K4 La4 Y4 Bi4 O24",
"formula_reduced": "KLaYBiO6",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.10869311,
"band_gap": 1.7059000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.025000Z",
"spacegroup": 48
},
{
"id": "mp-1092248",
"created_at": "2022-09-04T14:43:23.654032Z",
"structure_string": "Tb2 In2 Pt4\n1.0\n2.295138 -3.975296 0.000000\n2.295138 3.975296 0.000000\n0.000000 0.000000 9.145431\nTb In Pt\n2 2 4\ndirect\n0.333333 0.666667 0.250000 Tb\n0.666667 0.333333 0.750000 Tb\n0.000000 0.000000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.333333 0.666667 0.907812 Pt\n0.666667 0.333333 0.092188 Pt\n0.666667 0.333333 0.407812 Pt\n0.333333 0.666667 0.592188 Pt\n",
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"elements": [
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],
"chemical_system": "In-Pt-Tb",
"density": 13.212248640141118,
"density_atomic": 0.04793773812997455,
"volume": 166.8831345006191,
"volume_molar": 12.562421580409255,
"formula_full": "Tb2 In2 Pt4",
"formula_reduced": "TbInPt2",
"formula_anonymous": "ABC2",
"energy": -46.69438836,
"energy_per_atom": -5.836798545,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.69438836,
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"total_magnetization": 1.79e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.122000Z",
"spacegroup": 194
}
]
}