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{
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{
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"structure_string": "Ce16 Si8 S12 O28\n1.0\n-6.034550 6.034550 7.141192\n6.034550 -6.034550 7.141192\n6.034550 6.034550 -7.141192\nCe Si S O\n16 8 12 28\ndirect\n0.921911 0.421911 0.843821 Ce\n0.703015 0.468381 0.234634 Ce\n0.531619 0.296985 0.765366 Ce\n0.171911 0.828089 0.000000 Ce\n0.218381 0.953015 0.734634 Ce\n0.516253 0.781619 0.734634 Ce\n0.828089 0.171911 0.000000 Ce\n0.921911 0.078089 0.500000 Ce\n0.531619 0.766253 0.234634 Ce\n0.171911 0.171911 0.343821 Ce\n0.828089 0.828089 0.656179 Ce\n0.578089 0.421911 0.500000 Ce\n0.218381 0.483747 0.265366 Ce\n0.578089 0.078089 0.156179 Ce\n0.233747 0.468381 0.765366 Ce\n0.046985 0.781619 0.265366 Ce\n0.345474 0.221763 0.123711 Si\n0.404526 0.028237 0.376289 Si\n0.778237 0.901948 0.123711 Si\n0.098052 0.221763 0.876289 Si\n0.971763 0.595474 0.623711 Si\n0.651948 0.028237 0.623711 Si\n0.971763 0.348052 0.376289 Si\n0.778237 0.654526 0.876289 Si\n0.875000 0.773805 0.398805 S\n0.875000 0.476195 0.101195 S\n0.375000 0.773805 0.898805 S\n0.375000 0.476195 0.601195 S\n0.750000 0.250000 0.500000 S\n0.000000 0.000000 0.000000 S\n0.523805 0.625000 0.398805 S\n0.226195 0.125000 0.601195 S\n0.226195 0.625000 0.101195 S\n0.500000 0.500000 0.000000 S\n0.523805 0.125000 0.898805 S\n0.250000 0.750000 0.500000 S\n0.729395 0.729395 0.000000 O\n0.677212 0.950998 0.726214 O\n0.951095 0.692151 0.978509 O\n0.036359 0.277414 0.478509 O\n0.224784 0.950998 0.273786 O\n0.307849 0.048905 0.021491 O\n0.442151 0.201095 0.478509 O\n0.700998 0.474784 0.773786 O\n0.442151 0.963641 0.241055 O\n0.307849 0.286359 0.258945 O\n0.798904 0.557849 0.521491 O\n0.722586 0.201095 0.758945 O\n0.798904 0.277414 0.241055 O\n0.700998 0.927212 0.226214 O\n0.049002 0.322788 0.273786 O\n0.020605 0.520605 0.500000 O\n0.713641 0.692151 0.741055 O\n0.951095 0.972586 0.258945 O\n0.072788 0.299002 0.773786 O\n0.027414 0.048904 0.741055 O\n0.036359 0.557849 0.758945 O\n0.479395 0.979395 0.500000 O\n0.525216 0.299002 0.226214 O\n0.713641 0.972586 0.021491 O\n0.027414 0.286359 0.978509 O\n0.270605 0.270605 0.000000 O\n0.722586 0.963641 0.521491 O\n0.049002 0.775216 0.726214 O\n",
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{
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"structure_string": "Na12 Fe4 S8 O32 F8\n1.0\n6.739688 0.000000 0.000000\n0.000000 8.949334 0.000000\n0.000000 0.000000 14.241804\nNa Fe S O F\n12 4 8 32 8\ndirect\n0.521016 0.665999 0.904055 Na\n0.021016 0.834001 0.595945 Na\n0.478984 0.165999 0.595945 Na\n0.978984 0.334001 0.904055 Na\n0.478984 0.334001 0.095945 Na\n0.978984 0.165999 0.404055 Na\n0.521016 0.834001 0.404055 Na\n0.021016 0.665999 0.095945 Na\n0.750000 0.000000 0.048349 Na\n0.250000 0.500000 0.451651 Na\n0.250000 0.000000 0.951651 Na\n0.750000 0.500000 0.548349 Na\n0.750000 0.000000 0.804846 Fe\n0.250000 0.500000 0.695154 Fe\n0.250000 0.000000 0.195154 Fe\n0.750000 0.500000 0.304846 Fe\n0.003791 0.693234 0.856377 S\n0.503791 0.806766 0.643623 S\n0.996209 0.193234 0.643623 S\n0.496209 0.306766 0.856377 S\n0.996209 0.306766 0.143623 S\n0.496209 0.193234 0.356377 S\n0.003791 0.806766 0.356377 S\n0.503791 0.693234 0.143623 S\n0.447836 0.442933 0.797286 O\n0.947836 0.057067 0.702714 O\n0.552164 0.942933 0.702714 O\n0.052164 0.557067 0.797286 O\n0.552164 0.557067 0.202714 O\n0.052164 0.942933 0.297286 O\n0.447836 0.057067 0.297286 O\n0.947836 0.442933 0.202714 O\n0.186423 0.766569 0.888193 O\n0.686423 0.733431 0.611807 O\n0.813577 0.266569 0.611807 O\n0.313577 0.233431 0.888193 O\n0.813577 0.233431 0.111807 O\n0.313577 0.266569 0.388193 O\n0.186423 0.733431 0.388193 O\n0.686423 0.766569 0.111807 O\n0.880820 0.639667 0.935230 O\n0.380820 0.860333 0.564770 O\n0.119180 0.139667 0.564770 O\n0.619180 0.360333 0.935230 O\n0.119180 0.360333 0.064770 O\n0.619180 0.139667 0.435230 O\n0.880820 0.860333 0.435230 O\n0.380820 0.639667 0.064770 O\n0.384578 0.705154 0.706341 O\n0.884578 0.794846 0.793659 O\n0.615422 0.205154 0.793659 O\n0.115422 0.294846 0.706341 O\n0.615422 0.294846 0.293659 O\n0.115422 0.205154 0.206341 O\n0.384578 0.794846 0.206341 O\n0.884578 0.705154 0.293659 O\n0.576730 0.927915 0.904463 F\n0.076730 0.572085 0.595537 F\n0.423270 0.427915 0.595537 F\n0.923270 0.072085 0.904463 F\n0.423270 0.072085 0.095537 F\n0.923270 0.427915 0.404463 F\n0.576730 0.572085 0.404463 F\n0.076730 0.927915 0.095537 F\n",
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{
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"structure_string": "Li2 Mg12 Zr2\n1.0\n5.075796 0.000000 0.000000\n0.000000 6.356944 0.000000\n0.000000 0.000000 11.100801\nLi Mg Zr\n2 12 2\ndirect\n0.500000 0.500000 0.167273 Li\n0.500000 0.000000 0.667273 Li\n0.000000 0.745431 0.082461 Mg\n0.000000 0.254569 0.082461 Mg\n0.000000 0.000000 0.335549 Mg\n0.500000 0.254008 0.415570 Mg\n0.500000 0.745992 0.415570 Mg\n0.500000 0.000000 0.166835 Mg\n0.000000 0.245431 0.582461 Mg\n0.000000 0.754569 0.582461 Mg\n0.000000 0.500000 0.835549 Mg\n0.500000 0.754008 0.915570 Mg\n0.500000 0.245992 0.915570 Mg\n0.500000 0.500000 0.666835 Mg\n0.000000 0.500000 0.334281 Zr\n0.000000 0.000000 0.834281 Zr\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Zr"
],
"chemical_system": "Li-Mg-Zr",
"density": 2.2623154311744678,
"density_atomic": 0.04466970872275545,
"volume": 358.1845608016994,
"volume_molar": 13.481486520041326,
"formula_full": "Li2 Mg12 Zr2",
"formula_reduced": "LiMg6Zr",
"formula_anonymous": "ABC6",
"energy": -38.87392274,
"energy_per_atom": -2.42962017125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.87392274,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5652588,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.291000Z",
"spacegroup": 38
},
{
"id": "mp-1078656",
"created_at": "2022-09-04T14:45:58.220979Z",
"structure_string": "K6 Mn2\n1.0\n-4.088882 4.088882 6.311013\n4.088882 -4.088882 6.311013\n4.088882 4.088882 -6.311013\nK Mn\n6 2\ndirect\n0.693336 0.193336 0.886671 K\n0.306664 0.806664 0.113329 K\n0.193336 0.306664 0.500000 K\n0.806664 0.693336 0.500000 K\n0.750000 0.750000 0.000000 K\n0.250000 0.250000 0.000000 K\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n",
"nsites": 8,
"nelements": 2,
"elements": [
"K",
"Mn"
],
"chemical_system": "K-Mn",
"density": 1.3552739775311289,
"density_atomic": 0.018954911707230057,
"volume": 422.05419490023394,
"volume_molar": 31.770872125471033,
"formula_full": "K6 Mn2",
"formula_reduced": "K3Mn",
"formula_anonymous": "AB3",
"energy": -19.77226496,
"energy_per_atom": -2.47153312,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.77226496,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 9.3494956,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.538000Z",
"spacegroup": 140
},
{
"id": "mp-21072",
"created_at": "2022-09-04T14:45:53.719975Z",
"structure_string": "Ba2 Nd2 Co4 O11\n1.0\n3.841923 0.000000 0.000000\n0.000000 7.918990 0.000000\n0.000000 0.000000 7.959669\nBa Nd Co O\n2 2 4 11\ndirect\n0.500000 0.000000 0.242777 Ba\n0.500000 0.000000 0.757223 Ba\n0.500000 0.500000 0.267228 Nd\n0.500000 0.500000 0.732772 Nd\n0.000000 0.750559 0.500000 Co\n0.000000 0.249441 0.500000 Co\n0.000000 0.740761 0.000000 Co\n0.000000 0.259239 0.000000 Co\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.683397 0.000000 O\n0.500000 0.316603 0.000000 O\n0.500000 0.732302 0.500000 O\n0.500000 0.267698 0.500000 O\n0.000000 0.708915 0.237109 O\n0.000000 0.708915 0.762891 O\n0.000000 0.291085 0.762891 O\n0.000000 0.291085 0.237109 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Co",
"O"
],
"chemical_system": "Ba-Co-Nd-O",
"density": 6.684666598783959,
"density_atomic": 0.07845852546389818,
"volume": 242.16616215585952,
"volume_molar": 7.6755721884819526,
"formula_full": "Ba2 Nd2 Co4 O11",
"formula_reduced": "Ba2Nd2Co4O11",
"formula_anonymous": "A2B2C4D11",
"energy": -138.63635929,
"energy_per_atom": -7.2966504889473685,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -124.52735929,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.0704139,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.967000Z",
"spacegroup": 47
}
]
}