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{
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{
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{
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{
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{
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{
"id": "mp-554071",
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"structure_string": "Na16 Nb4 Cu8 S42\n1.0\n6.824540 0.000000 0.000000\n0.000000 7.861235 0.000000\n0.000000 0.000000 30.121535\nNa Nb Cu S\n16 4 8 42\ndirect\n0.442498 0.239314 0.759064 Na\n0.857384 0.248348 0.852769 Na\n0.836506 0.235017 0.142391 Na\n0.240283 0.000000 0.500000 Na\n0.142616 0.748348 0.647231 Na\n0.163494 0.264983 0.642391 Na\n0.557502 0.260686 0.259064 Na\n0.163494 0.735017 0.357609 Na\n0.142616 0.251652 0.352769 Na\n0.759717 0.500000 0.000000 Na\n0.540027 0.500000 0.500000 Na\n0.836506 0.764983 0.857609 Na\n0.557502 0.739314 0.740936 Na\n0.459973 0.000000 0.000000 Na\n0.442498 0.760686 0.240936 Na\n0.857384 0.751652 0.147231 Na\n0.460011 0.500574 0.107261 Nb\n0.460011 0.499426 0.892739 Nb\n0.539989 0.999426 0.607261 Nb\n0.539989 0.000574 0.392739 Nb\n0.225678 0.751342 0.068937 Cu\n0.223761 0.251745 0.067311 Cu\n0.774322 0.748658 0.568937 Cu\n0.225678 0.248658 0.931063 Cu\n0.774322 0.251342 0.431063 Cu\n0.223761 0.748255 0.932689 Cu\n0.776239 0.751745 0.432689 Cu\n0.776239 0.248255 0.567311 Cu\n0.413943 0.996220 0.321792 S\n0.195698 0.848549 0.791571 S\n0.004730 0.012298 0.247611 S\n0.078560 0.219120 0.999250 S\n0.686349 0.491522 0.339175 S\n0.881417 0.999802 0.395954 S\n0.921440 0.280880 0.499250 S\n0.437708 0.233741 0.567381 S\n0.876179 0.499452 0.606208 S\n0.195698 0.151451 0.208429 S\n0.565427 0.259857 0.929874 S\n0.253928 0.499580 0.710935 S\n0.921440 0.719120 0.500750 S\n0.434573 0.759857 0.570126 S\n0.586057 0.496220 0.178208 S\n0.094026 0.500000 0.500000 S\n0.313651 0.008478 0.839175 S\n0.413943 0.003780 0.678208 S\n0.905974 0.000000 0.000000 S\n0.078560 0.780880 0.000750 S\n0.118583 0.499802 0.104046 S\n0.434573 0.240143 0.429874 S\n0.746072 0.999580 0.789065 S\n0.123821 0.000548 0.106208 S\n0.118583 0.500198 0.895954 S\n0.995270 0.487702 0.747611 S\n0.876179 0.500548 0.393792 S\n0.804302 0.348549 0.708429 S\n0.995270 0.512298 0.252389 S\n0.565427 0.740143 0.070126 S\n0.804302 0.651451 0.291571 S\n0.686349 0.508478 0.660825 S\n0.437708 0.766259 0.432619 S\n0.253928 0.500420 0.289065 S\n0.004730 0.987702 0.752389 S\n0.881417 0.000198 0.604046 S\n0.562292 0.266259 0.067381 S\n0.123821 0.999452 0.893792 S\n0.586057 0.503780 0.821792 S\n0.562292 0.733741 0.932619 S\n0.313651 0.991522 0.160825 S\n0.746072 0.000420 0.210935 S\n",
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{
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"structure_string": "K3 Rb1\n1.0\n0.000000 5.415650 5.415650\n5.415650 0.000000 5.415650\n5.415650 5.415650 0.000000\nK Rb\n3 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Rb\n",
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{
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{
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{
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"id": "mp-777584",
"created_at": "2022-09-04T14:46:52.062492Z",
"structure_string": "Na7 Nb1 O6\n1.0\n5.562394 -3.239552 0.000000\n5.562394 3.239552 0.000000\n3.675672 0.000000 5.284351\nNa Nb O\n7 1 6\ndirect\n0.881194 0.290103 0.499840 Na\n0.046727 0.752504 0.513889 Na\n0.752504 0.513889 0.046727 Na\n0.513889 0.046727 0.752504 Na\n0.342879 0.342879 0.342879 Na\n0.499840 0.881194 0.290103 Na\n0.290103 0.499840 0.881194 Na\n0.996557 0.996557 0.996557 Nb\n0.784215 0.108943 0.321120 O\n0.182391 0.927140 0.661239 O\n0.927140 0.661239 0.182391 O\n0.661239 0.182391 0.927140 O\n0.321120 0.784215 0.108943 O\n0.108943 0.321120 0.784214 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Na",
"Nb",
"O"
],
"chemical_system": "Na-Nb-O",
"density": 3.0502767039298173,
"density_atomic": 0.07351224396216265,
"volume": 190.44446537648767,
"volume_molar": 8.192024124715394,
"formula_full": "Na7 Nb1 O6",
"formula_reduced": "Na7NbO6",
"formula_anonymous": "AB6C7",
"energy": -76.67354,
"energy_per_atom": -5.476681428571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.55154,
"band_gap": 2.8834000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.27e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.489000Z",
"spacegroup": 146
},
{
"id": "mp-1209144",
"created_at": "2022-09-04T14:46:52.065535Z",
"structure_string": "Rb2 Tb2 W4 O16\n1.0\n5.334551 5.474487 0.000000\n-5.334551 5.474487 0.000000\n0.000000 4.852391 5.744738\nRb Tb W O\n2 2 4 16\ndirect\n0.200186 0.799814 0.750000 Rb\n0.799814 0.200186 0.250000 Rb\n0.775864 0.224136 0.750000 Tb\n0.224136 0.775864 0.250000 Tb\n0.699728 0.689157 0.782101 W\n0.300272 0.310843 0.217899 W\n0.310843 0.300272 0.717899 W\n0.689157 0.699728 0.282101 W\n0.621172 0.751755 0.561141 O\n0.378828 0.248245 0.438859 O\n0.248245 0.378828 0.938859 O\n0.751755 0.621172 0.061141 O\n0.374269 0.060972 0.873257 O\n0.625731 0.939028 0.126743 O\n0.939028 0.625731 0.626743 O\n0.060972 0.374269 0.373257 O\n0.591040 0.370249 0.967508 O\n0.408960 0.629751 0.032492 O\n0.629751 0.408960 0.532492 O\n0.370249 0.591040 0.467508 O\n0.782826 0.953966 0.692281 O\n0.217174 0.046034 0.307719 O\n0.046034 0.217174 0.807719 O\n0.953966 0.782826 0.192281 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Rb",
"Tb",
"W",
"O"
],
"chemical_system": "O-Rb-Tb-W",
"density": 7.325029903499412,
"density_atomic": 0.0715269520692141,
"volume": 335.53785399349954,
"volume_molar": 8.419400779404926,
"formula_full": "Rb2 Tb2 W4 O16",
"formula_reduced": "RbTb(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -206.33710334,
"energy_per_atom": -8.597379305833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.59310334,
"band_gap": 3.4143000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.24e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45Z",
"spacegroup": 15
}
]
}