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{
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{
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{
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"structure_string": "Na3 Li3 N2\n1.0\n4.288391 0.000000 0.000000\n0.000000 3.868504 0.000000\n0.000000 0.065759 7.304810\nNa Li N\n3 3 2\ndirect\n0.500000 0.351628 0.527483 Na\n0.000000 0.634424 0.357739 Na\n0.500000 0.611550 0.861622 Na\n0.000000 0.992924 0.718265 Li\n0.000000 0.437720 0.018268 Li\n0.500000 0.013494 0.175576 Li\n0.000000 0.490314 0.716251 N\n0.500000 0.509946 0.185796 N\n",
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{
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"structure_string": "Li8 Ti4 Cr12 O32\n1.0\n8.397673 0.000000 0.000000\n0.000000 8.397673 0.000000\n0.000000 0.000000 8.397673\nLi Ti Cr O\n8 4 12 32\ndirect\n0.996036 0.996036 0.996036 Li\n0.253964 0.253964 0.253964 Li\n0.246036 0.746036 0.753964 Li\n0.503964 0.003964 0.496036 Li\n0.496036 0.503964 0.003964 Li\n0.753964 0.246036 0.746036 Li\n0.746036 0.753964 0.246036 Li\n0.003964 0.496036 0.503964 Li\n0.125000 0.875000 0.375000 Ti\n0.375000 0.125000 0.875000 Ti\n0.625000 0.625000 0.625000 Ti\n0.875000 0.375000 0.125000 Ti\n0.128024 0.121976 0.625000 Cr\n0.125000 0.371976 0.878024 Cr\n0.121976 0.625000 0.128024 Cr\n0.378024 0.375000 0.628024 Cr\n0.375000 0.628024 0.378024 Cr\n0.371976 0.878024 0.125000 Cr\n0.628024 0.378024 0.375000 Cr\n0.625000 0.128024 0.121976 Cr\n0.621976 0.875000 0.871976 Cr\n0.878024 0.125000 0.371976 Cr\n0.875000 0.871976 0.621976 Cr\n0.871976 0.621976 0.875000 Cr\n0.117854 0.108020 0.386915 O\n0.113085 0.882146 0.608020 O\n0.108046 0.608046 0.891954 O\n0.141980 0.132146 0.863085 O\n0.108020 0.386915 0.117854 O\n0.141954 0.358046 0.641954 O\n0.136915 0.641980 0.367854 O\n0.132146 0.863085 0.141980 O\n0.367854 0.136915 0.641980 O\n0.363085 0.358020 0.867854 O\n0.358046 0.641954 0.141954 O\n0.391980 0.613085 0.617854 O\n0.358020 0.867854 0.363085 O\n0.391954 0.391954 0.391954 O\n0.386915 0.117854 0.108020 O\n0.382146 0.891980 0.886915 O\n0.617854 0.391980 0.613085 O\n0.613085 0.617854 0.391980 O\n0.608046 0.891954 0.108046 O\n0.641980 0.367854 0.136915 O\n0.608020 0.113085 0.882146 O\n0.641954 0.141954 0.358046 O\n0.636915 0.858020 0.632146 O\n0.632146 0.636915 0.858020 O\n0.867854 0.363085 0.358020 O\n0.863085 0.141980 0.132146 O\n0.858046 0.858046 0.858046 O\n0.891980 0.886915 0.382146 O\n0.858020 0.632146 0.636915 O\n0.891954 0.108046 0.608046 O\n0.886915 0.382146 0.891980 O\n0.882146 0.608020 0.113085 O\n",
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{
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"structure_string": "Si12 O24\n1.0\n7.582607 0.000000 0.000000\n0.000000 9.396173 0.000000\n0.000000 0.000000 10.037712\nSi O\n12 24\ndirect\n0.205608 0.370743 0.095268 Si\n0.794392 0.629257 0.595268 Si\n0.205608 0.629257 0.904732 Si\n0.794392 0.370743 0.404732 Si\n0.794392 0.629257 0.904732 Si\n0.205608 0.370743 0.404732 Si\n0.794392 0.370743 0.095268 Si\n0.205608 0.629257 0.595268 Si\n0.500000 0.137556 0.095123 Si\n0.500000 0.862444 0.595124 Si\n0.500000 0.862444 0.904876 Si\n0.500000 0.137556 0.404876 Si\n0.323462 0.230609 0.064464 O\n0.676538 0.769391 0.564464 O\n0.323462 0.769391 0.935536 O\n0.676538 0.230609 0.435536 O\n0.676538 0.769391 0.935536 O\n0.323462 0.230609 0.435536 O\n0.676538 0.230609 0.064464 O\n0.323462 0.769391 0.564464 O\n0.230167 0.420553 0.250000 O\n0.769833 0.579447 0.750000 O\n0.230167 0.579447 0.750000 O\n0.769833 0.420553 0.250000 O\n0.000000 0.332215 0.064739 O\n0.000000 0.667785 0.564739 O\n0.000000 0.667785 0.935261 O\n0.000000 0.332215 0.435261 O\n0.270811 0.500000 0.000000 O\n0.729189 0.500000 0.500000 O\n0.729189 0.500000 0.000000 O\n0.270811 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.085465 0.250000 O\n0.500000 0.914535 0.750000 O\n",
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{
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"created_at": "2022-09-04T14:42:48.579876Z",
"structure_string": "Pr1 B1 Pd3\n1.0\n4.397572 0.000000 0.000000\n0.000000 4.397572 0.000000\n0.000000 0.000000 4.397572\nPr B Pd\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 B\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Pr",
"B",
"Pd"
],
"chemical_system": "B-Pd-Pr",
"density": 9.196264244095067,
"density_atomic": 0.058793745494869085,
"volume": 85.0430595621153,
"volume_molar": 10.242825506882447,
"formula_full": "Pr1 B1 Pd3",
"formula_reduced": "PrBPd3",
"formula_anonymous": "ABC3",
"energy": -29.704837250000004,
"energy_per_atom": -5.9409674500000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.704837250000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021828,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.947000Z",
"spacegroup": 221
},
{
"id": "mp-1189382",
"created_at": "2022-09-04T14:42:03.918281Z",
"structure_string": "La4 Co14\n1.0\n-2.515707 -4.357332 0.000000\n-5.031414 0.000000 0.000000\n-2.515707 -1.452444 -12.377734\nLa Co\n4 14\ndirect\n0.948322 0.948322 0.155035 La\n0.051678 0.051678 0.844965 La\n0.851556 0.851556 0.445331 La\n0.148444 0.148444 0.554669 La\n0.500000 0.500000 0.500000 Co\n0.721628 0.721628 0.835116 Co\n0.278372 0.278372 0.164884 Co\n0.612664 0.612664 0.162007 Co\n0.387336 0.387336 0.837993 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.394072 0.394072 0.321976 Co\n0.889880 0.394072 0.321976 Co\n0.394072 0.889880 0.321976 Co\n0.605928 0.605928 0.678024 Co\n0.110120 0.605928 0.678024 Co\n0.605928 0.110120 0.678024 Co\n",
"nsites": 18,
"nelements": 2,
"elements": [
"La",
"Co"
],
"chemical_system": "Co-La",
"density": 8.44874805937382,
"density_atomic": 0.0663316276663507,
"volume": 271.3637616513849,
"volume_molar": 9.078837610154055,
"formula_full": "La4 Co14",
"formula_reduced": "La2Co7",
"formula_anonymous": "A2B7",
"energy": -119.80969794,
"energy_per_atom": -6.65609433,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.80969794,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.2794039,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.055000Z",
"spacegroup": 166
}
]
}