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{
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{
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{
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"structure_string": "Dy6 In10\n1.0\n4.034041 -4.996364 0.000000\n4.034041 4.996364 0.000000\n0.000000 0.000000 10.393879\nDy In\n6 10\ndirect\n0.798362 0.201638 0.000000 Dy\n0.201638 0.798362 0.000000 Dy\n0.201638 0.798362 0.500000 Dy\n0.798362 0.201638 0.500000 Dy\n0.627710 0.627710 0.250000 Dy\n0.372290 0.372290 0.750000 Dy\n0.070117 0.510752 0.250000 In\n0.929883 0.489248 0.750000 In\n0.510752 0.070117 0.250000 In\n0.489248 0.929883 0.750000 In\n0.013689 0.013689 0.250000 In\n0.986311 0.986311 0.750000 In\n0.310951 0.310951 0.046739 In\n0.689049 0.689049 0.953261 In\n0.689049 0.689049 0.546739 In\n0.310951 0.310951 0.453261 In\n",
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{
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{
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"structure_string": "Li2 Nb2 O6\n1.0\n4.870692 2.566284 0.000000\n-4.870692 2.566284 0.000000\n0.000000 1.218346 5.000720\nLi Nb O\n2 2 6\ndirect\n0.653060 0.346940 0.500000 Li\n0.346940 0.653060 0.500000 Li\n0.839049 0.160951 0.000000 Nb\n0.160951 0.839049 0.000000 Nb\n0.799013 0.799013 0.210298 O\n0.200987 0.200987 0.789702 O\n0.442353 0.037157 0.237256 O\n0.962843 0.557647 0.762744 O\n0.557647 0.962843 0.762744 O\n0.037157 0.442353 0.237256 O\n",
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{
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{
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"structure_string": "Cs4 Al4 Si4 O16\n1.0\n5.490509 0.000000 0.000000\n0.000000 9.129852 0.000000\n0.000000 0.000000 9.544573\nCs Al Si O\n4 4 4 16\ndirect\n0.494294 0.998633 0.303933 Cs\n0.994294 0.001367 0.696067 Cs\n0.994294 0.501367 0.803933 Cs\n0.494294 0.498633 0.196067 Cs\n0.999089 0.822419 0.092324 Al\n0.499089 0.177581 0.907676 Al\n0.499089 0.677581 0.592324 Al\n0.999089 0.322419 0.407676 Al\n0.999664 0.690687 0.421089 Si\n0.499664 0.309313 0.578911 Si\n0.499664 0.809313 0.921089 Si\n0.999664 0.190687 0.078911 Si\n0.998955 0.513222 0.405715 O\n0.498955 0.486778 0.594285 O\n0.498955 0.986778 0.905715 O\n0.998955 0.013222 0.094285 O\n0.747051 0.747571 0.495529 O\n0.247051 0.252429 0.504471 O\n0.247051 0.752429 0.995529 O\n0.747051 0.247571 0.004471 O\n0.228783 0.747184 0.518045 O\n0.728783 0.252816 0.481955 O\n0.728783 0.752816 0.018045 O\n0.228783 0.247184 0.981955 O\n0.025164 0.764618 0.266457 O\n0.525164 0.235382 0.733543 O\n0.525164 0.735382 0.766457 O\n0.025164 0.264618 0.233543 O\n",
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{
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.523000Z",
"spacegroup": 216
},
{
"id": "mp-769997",
"created_at": "2022-09-04T14:44:58.549891Z",
"structure_string": "La4 Ti6 O18\n1.0\n3.505065 -6.070950 0.000000\n3.505065 6.070950 0.000000\n0.000000 0.000000 10.697169\nLa Ti O\n4 6 18\ndirect\n0.333333 0.666667 0.959342 La\n0.333333 0.666667 0.540658 La\n0.666667 0.333333 0.459342 La\n0.666667 0.333333 0.040658 La\n0.230628 0.925251 0.250000 Ti\n0.074749 0.305377 0.250000 Ti\n0.305377 0.230628 0.750000 Ti\n0.694623 0.769372 0.250000 Ti\n0.925251 0.694623 0.750000 Ti\n0.769372 0.074749 0.750000 Ti\n0.209305 0.927037 0.750000 O\n0.375924 0.936356 0.108297 O\n0.375924 0.936356 0.391703 O\n0.063644 0.439569 0.391703 O\n0.063644 0.439569 0.108297 O\n0.072963 0.282268 0.750000 O\n0.282268 0.209305 0.250000 O\n0.560431 0.624076 0.108297 O\n0.560431 0.624076 0.391703 O\n0.439569 0.375924 0.608297 O\n0.439569 0.375924 0.891703 O\n0.717732 0.790695 0.750000 O\n0.927037 0.717732 0.250000 O\n0.936356 0.560431 0.608297 O\n0.936356 0.560431 0.891703 O\n0.624076 0.063644 0.608297 O\n0.624076 0.063644 0.891703 O\n0.790695 0.072963 0.250000 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"La",
"Ti",
"O"
],
"chemical_system": "La-O-Ti",
"density": 4.124661716415192,
"density_atomic": 0.061504436848408554,
"volume": 455.25170922241375,
"volume_molar": 9.791392407742736,
"formula_full": "La4 Ti6 O18",
"formula_reduced": "La2Ti3O9",
"formula_anonymous": "A2B3C9",
"energy": -258.03865498,
"energy_per_atom": -9.215666249285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.67265498,
"band_gap": 3.781,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.787000Z",
"spacegroup": 176
}
]
}