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{
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"structure_string": "Sr2 Ta8 O22\n1.0\n3.159355 -5.472163 0.000000\n3.159355 5.472163 0.000000\n0.000000 0.000000 12.460754\nSr Ta O\n2 8 22\ndirect\n0.666667 0.333333 0.250000 Sr\n0.333333 0.666667 0.750000 Sr\n0.333333 0.666667 0.250000 Ta\n0.666667 0.333333 0.750000 Ta\n0.356362 0.000000 0.000000 Ta\n0.356362 0.356362 0.500000 Ta\n0.000000 0.643638 0.500000 Ta\n0.000000 0.356362 0.000000 Ta\n0.643638 0.643638 0.000000 Ta\n0.643638 0.000000 0.500000 Ta\n0.333333 0.666667 0.534415 O\n0.666667 0.333333 0.034415 O\n0.666667 0.333333 0.465585 O\n0.333333 0.666667 0.965585 O\n0.755389 0.000000 0.000000 O\n0.755389 0.755389 0.500000 O\n0.000000 0.244611 0.500000 O\n0.000000 0.755389 0.000000 O\n0.244611 0.244611 0.000000 O\n0.244611 0.000000 0.500000 O\n0.370225 0.432989 0.345670 O\n0.937236 0.370225 0.845670 O\n0.432989 0.062764 0.845670 O\n0.567011 0.937236 0.345670 O\n0.062764 0.629775 0.345670 O\n0.937236 0.567011 0.654330 O\n0.629775 0.062764 0.654330 O\n0.629775 0.567011 0.845670 O\n0.432989 0.370225 0.654330 O\n0.567011 0.629775 0.154330 O\n0.062764 0.432989 0.154330 O\n0.370225 0.937236 0.154330 O\n",
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{
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{
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"structure_string": "Nb2 Te4 Cl10 O1\n1.0\n-6.863616 0.000000 0.000000\n2.291452 8.410260 0.000000\n-0.171851 -1.483303 -9.114611\nNb Te Cl O\n2 4 10 1\ndirect\n0.487094 0.642779 0.365142 Nb\n0.512906 0.357221 0.634858 Nb\n0.815693 0.904076 0.834987 Te\n0.917425 0.195702 0.011865 Te\n0.082575 0.804298 0.988135 Te\n0.184307 0.095924 0.165013 Te\n0.543461 0.172524 0.810517 Cl\n0.614085 0.483225 0.170505 Cl\n0.182051 0.199305 0.574944 Cl\n0.852382 0.522225 0.715335 Cl\n0.385915 0.516775 0.829495 Cl\n0.656999 0.201878 0.454061 Cl\n0.147618 0.477775 0.284665 Cl\n0.343001 0.798122 0.545939 Cl\n0.817949 0.800695 0.425056 Cl\n0.456539 0.827476 0.189483 Cl\n0.500000 0.500000 0.500000 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Nb",
"Te",
"Cl",
"O"
],
"chemical_system": "Cl-Nb-O-Te",
"density": 3.366727907031074,
"density_atomic": 0.03231084999809647,
"volume": 526.1390523926644,
"volume_molar": 18.63813784024494,
"formula_full": "Nb2 Te4 Cl10 O1",
"formula_reduced": "Nb2Te4Cl10O",
"formula_anonymous": "AB2C4D10",
"energy": -79.93312836,
"energy_per_atom": -4.701948727058824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.10612836,
"band_gap": 1.19,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003193,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:01.971000Z",
"spacegroup": 2
},
{
"id": "mp-27209",
"created_at": "2022-09-04T14:48:21.787598Z",
"structure_string": "K6 Tl6 F24\n1.0\n4.108327 -7.115831 0.000000\n4.108327 7.115831 0.000000\n0.000000 0.000000 10.387018\nK Tl F\n6 6 24\ndirect\n0.483980 0.315377 0.017800 K\n0.684623 0.168603 0.351133 K\n0.831397 0.516020 0.684466 K\n0.310276 0.480325 0.706279 K\n0.519675 0.829951 0.039612 K\n0.170049 0.689724 0.372945 K\n0.993510 0.356040 0.029604 Tl\n0.643960 0.637469 0.362937 Tl\n0.362531 0.006490 0.696271 Tl\n0.178943 0.177529 0.360270 Tl\n0.822471 0.001414 0.693604 Tl\n0.998586 0.821057 0.026937 Tl\n0.113881 0.051677 0.700193 F\n0.937796 0.886119 0.366860 F\n0.948323 0.062204 0.033527 F\n0.812412 0.796570 0.848206 F\n0.984158 0.187588 0.514873 F\n0.203430 0.015842 0.181540 F\n0.708733 0.199988 0.094820 F\n0.491256 0.291267 0.761487 F\n0.800012 0.508744 0.428153 F\n0.193734 0.722379 0.633621 F\n0.528644 0.806266 0.300288 F\n0.277621 0.471356 0.966954 F\n0.057709 0.321024 0.247120 F\n0.678976 0.736685 0.580453 F\n0.263315 0.942291 0.913787 F\n0.470232 0.350243 0.268014 F\n0.649757 0.119989 0.601348 F\n0.880011 0.529768 0.934681 F\n0.328348 0.062382 0.473798 F\n0.937618 0.265966 0.807132 F\n0.734034 0.671652 0.140465 F\n0.348462 0.468564 0.455941 F\n0.531436 0.879897 0.789275 F\n0.120103 0.651538 0.122608 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Tl",
"F"
],
"chemical_system": "F-K-Tl",
"density": 5.241142976022371,
"density_atomic": 0.059277651895125974,
"volume": 607.3115052480689,
"volume_molar": 10.159209360475971,
"formula_full": "K6 Tl6 F24",
"formula_reduced": "KTlF4",
"formula_anonymous": "ABC4",
"energy": -156.73626997,
"energy_per_atom": -4.3537852769444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.64826997,
"band_gap": 2.3468,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001127,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:05.545000Z",
"spacegroup": 144
},
{
"id": "mp-1223648",
"created_at": "2022-09-04T14:48:21.794713Z",
"structure_string": "K2 Br1 Cl1\n1.0\n7.676444 -2.310981 0.000000\n7.676444 2.310981 0.000000\n6.980727 0.000000 3.941812\nK Br Cl\n2 1 1\ndirect\n0.253643 0.253643 0.253643 K\n0.746357 0.746357 0.746357 K\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 4,
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"elements": [
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"Br",
"Cl"
],
"chemical_system": "Br-Cl-K",
"density": 2.298095048170723,
"density_atomic": 0.028600763539868426,
"volume": 139.8564060859475,
"volume_molar": 21.05587409093241,
"formula_full": "K2 Br1 Cl1",
"formula_reduced": "K2BrCl",
"formula_anonymous": "ABC2",
"energy": -14.26641607,
"energy_per_atom": -3.5666040175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.11841607,
"band_gap": 4.487,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004868,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:28.386000Z",
"spacegroup": 166
}
]
}