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{
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{
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{
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{
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"structure_string": "Sr4 Dy8 O16\n1.0\n3.434279 0.000000 0.000000\n0.000000 10.157421 0.000000\n0.000000 0.000000 12.006857\nSr Dy O\n4 8 16\ndirect\n0.750000 0.752446 0.648699 Sr\n0.250000 0.747554 0.148699 Sr\n0.750000 0.252446 0.851301 Sr\n0.250000 0.247554 0.351301 Sr\n0.250000 0.076339 0.611094 Dy\n0.750000 0.922163 0.888017 Dy\n0.250000 0.077837 0.111983 Dy\n0.750000 0.923661 0.388906 Dy\n0.250000 0.576339 0.888906 Dy\n0.250000 0.577837 0.388017 Dy\n0.750000 0.422163 0.611983 Dy\n0.750000 0.423661 0.111094 Dy\n0.250000 0.874395 0.519654 O\n0.250000 0.486271 0.216284 O\n0.250000 0.073826 0.922458 O\n0.750000 0.426174 0.422458 O\n0.750000 0.712177 0.325177 O\n0.750000 0.625605 0.019654 O\n0.250000 0.787823 0.825177 O\n0.250000 0.986271 0.283716 O\n0.250000 0.573826 0.577542 O\n0.750000 0.212177 0.174823 O\n0.750000 0.513729 0.783716 O\n0.750000 0.926174 0.077542 O\n0.750000 0.125605 0.480346 O\n0.750000 0.013729 0.716284 O\n0.250000 0.374395 0.980346 O\n0.250000 0.287823 0.674823 O\n",
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{
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"structure_string": "Lu4 Si4 Ru4\n1.0\n4.263457 0.000000 0.000000\n0.000000 6.859391 0.000000\n0.000000 0.000000 7.108174\nLu Si Ru\n4 4 4\ndirect\n0.750000 0.009529 0.811254 Lu\n0.250000 0.490471 0.311254 Lu\n0.750000 0.509529 0.688746 Lu\n0.250000 0.990471 0.188746 Lu\n0.750000 0.200498 0.393679 Si\n0.250000 0.299502 0.893679 Si\n0.750000 0.700498 0.106321 Si\n0.250000 0.799502 0.606321 Si\n0.250000 0.155587 0.565357 Ru\n0.750000 0.344413 0.065357 Ru\n0.250000 0.655587 0.934643 Ru\n0.750000 0.844413 0.434643 Ru\n",
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{
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"structure_string": "Sr6 Li12 Nb4 O22\n1.0\n5.869482 0.000000 0.000000\n0.000000 8.444946 0.000000\n0.000000 0.000000 10.704868\nSr Li Nb O\n6 12 4 22\ndirect\n0.500000 0.263778 0.500000 Sr\n0.500000 0.736222 0.500000 Sr\n0.500000 0.736222 0.000000 Sr\n0.500000 0.263778 0.000000 Sr\n0.616600 0.000000 0.750000 Sr\n0.383400 0.000000 0.250000 Sr\n0.000000 0.354393 0.500000 Li\n0.000000 0.645607 0.500000 Li\n0.000000 0.645607 0.000000 Li\n0.000000 0.354393 0.000000 Li\n0.146598 0.147047 0.750000 Li\n0.853402 0.852953 0.250000 Li\n0.146598 0.852953 0.750000 Li\n0.853402 0.147047 0.250000 Li\n0.780943 0.314429 0.750000 Li\n0.219057 0.685571 0.250000 Li\n0.780943 0.685571 0.750000 Li\n0.219057 0.314429 0.250000 Li\n0.263119 0.500000 0.750000 Nb\n0.736881 0.500000 0.250000 Nb\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.134234 0.173643 0.110977 O\n0.865766 0.826357 0.889023 O\n0.134234 0.826357 0.389023 O\n0.865766 0.173643 0.889023 O\n0.865766 0.173643 0.610977 O\n0.134234 0.826357 0.110977 O\n0.865766 0.826357 0.610977 O\n0.134234 0.173643 0.389023 O\n0.942992 0.500000 0.750000 O\n0.057008 0.500000 0.250000 O\n0.252062 0.500000 0.560359 O\n0.747938 0.500000 0.439641 O\n0.252062 0.500000 0.939641 O\n0.747938 0.500000 0.060359 O\n0.282248 0.000000 0.607312 O\n0.717752 0.000000 0.392688 O\n0.282248 0.000000 0.892688 O\n0.717752 0.000000 0.107312 O\n0.431233 0.300724 0.750000 O\n0.568767 0.699276 0.250000 O\n0.431233 0.699276 0.750000 O\n0.568767 0.300724 0.250000 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Li-Nb-O-Sr",
"density": 4.170411061009504,
"density_atomic": 0.08292294317322155,
"volume": 530.6131007444632,
"volume_molar": 7.262333594961858,
"formula_full": "Sr6 Li12 Nb4 O22",
"formula_reduced": "Sr3Li6Nb2O11",
"formula_anonymous": "A2B3C6D11",
"energy": -307.6743462,
"energy_per_atom": -6.992598777272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.5603462,
"band_gap": 3.3726,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.292000Z",
"spacegroup": 51
},
{
"id": "mp-862882",
"created_at": "2022-09-04T14:42:50.178927Z",
"structure_string": "Ca1 Pm1 Au2\n1.0\n0.000000 3.664220 3.664220\n3.664220 0.000000 3.664220\n3.664220 3.664220 0.000000\nCa Pm Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Pm\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Pm",
"Au"
],
"chemical_system": "Au-Ca-Pm",
"density": 9.771503620247234,
"density_atomic": 0.04065232351942365,
"volume": 98.39535981476688,
"volume_molar": 14.813767673384342,
"formula_full": "Ca1 Pm1 Au2",
"formula_reduced": "CaPmAu2",
"formula_anonymous": "ABC2",
"energy": -16.56128542,
"energy_per_atom": -4.140321355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.56128542,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.339000Z",
"spacegroup": 225
}
]
}