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{
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{
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{
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{
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"structure_string": "Li2 Fe3 Ni1 O8\n1.0\n5.152410 -2.937452 0.000000\n5.152410 2.937452 0.000000\n3.477733 0.000000 4.804303\nLi Fe Ni O\n2 3 1 8\ndirect\n0.879799 0.879799 0.879799 Li\n0.499936 0.499936 0.499936 Li\n0.993644 0.502407 0.502407 Fe\n0.502407 0.993644 0.502407 Fe\n0.502407 0.502407 0.993644 Fe\n0.120390 0.120390 0.120390 Ni\n0.745037 0.745037 0.745037 O\n0.747164 0.747164 0.293009 O\n0.747164 0.293009 0.747164 O\n0.293009 0.747164 0.747164 O\n0.712303 0.250492 0.250492 O\n0.250492 0.712303 0.250492 O\n0.250492 0.250492 0.712303 O\n0.255755 0.255755 0.255755 O\n",
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{
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"structure_string": "Na8 Li8 Co8 P8 O32 F8\n1.0\n6.352304 0.000000 0.000000\n0.000000 11.023381 0.000000\n0.000000 0.000000 11.457478\nNa Li Co P O F\n8 8 8 8 32 8\ndirect\n0.007996 0.223290 0.653384 Na\n0.492004 0.723290 0.846616 Na\n0.507996 0.776710 0.346616 Na\n0.992004 0.276710 0.153384 Na\n0.992004 0.776710 0.346616 Na\n0.507996 0.276710 0.153384 Na\n0.492004 0.223290 0.653384 Na\n0.007996 0.723290 0.846616 Na\n0.250000 0.273789 0.409655 Li\n0.250000 0.773789 0.090345 Li\n0.750000 0.726211 0.590345 Li\n0.750000 0.226211 0.909655 Li\n0.250000 0.949300 0.731807 Li\n0.250000 0.449300 0.768193 Li\n0.750000 0.050700 0.268193 Li\n0.750000 0.550700 0.231807 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.250000 0.041874 0.257428 P\n0.250000 0.541874 0.242572 P\n0.750000 0.958126 0.742572 P\n0.750000 0.458126 0.757428 P\n0.250000 0.246718 0.921550 P\n0.250000 0.746718 0.578450 P\n0.750000 0.753282 0.078450 P\n0.750000 0.253282 0.421550 P\n0.048128 0.180339 0.964502 O\n0.451872 0.680339 0.535498 O\n0.548128 0.819661 0.035498 O\n0.951872 0.319661 0.464502 O\n0.951872 0.819661 0.035498 O\n0.548128 0.319661 0.464502 O\n0.451872 0.180339 0.964502 O\n0.048128 0.680339 0.535498 O\n0.250000 0.266095 0.790026 O\n0.250000 0.766095 0.709974 O\n0.750000 0.733905 0.209974 O\n0.750000 0.233905 0.290026 O\n0.250000 0.181588 0.258286 O\n0.250000 0.681588 0.241714 O\n0.750000 0.818412 0.741714 O\n0.750000 0.318412 0.758286 O\n0.250000 0.375370 0.983892 O\n0.250000 0.875370 0.516108 O\n0.750000 0.624630 0.016108 O\n0.750000 0.124630 0.483892 O\n0.250000 0.491915 0.371192 O\n0.250000 0.991915 0.128808 O\n0.750000 0.508085 0.628808 O\n0.750000 0.008085 0.871192 O\n0.547412 0.007427 0.680065 O\n0.952588 0.507427 0.819935 O\n0.047412 0.992573 0.319935 O\n0.452588 0.492573 0.180065 O\n0.452588 0.992573 0.319935 O\n0.047412 0.492573 0.180065 O\n0.952588 0.007427 0.680065 O\n0.547412 0.507427 0.819935 O\n0.250000 0.127803 0.526819 F\n0.250000 0.627803 0.973181 F\n0.750000 0.872197 0.473181 F\n0.750000 0.372197 0.026819 F\n0.250000 0.441048 0.606043 F\n0.250000 0.941048 0.893957 F\n0.750000 0.558952 0.393957 F\n0.750000 0.058952 0.106043 F\n",
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{
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"structure_string": "Na8 Be3 Si9 Cl2 O24\n1.0\n7.614898 0.000000 0.000000\n-2.550428 7.175659 0.000000\n-0.028274 -0.028290 12.420093\nNa Be Si Cl O\n8 3 9 2 24\ndirect\n0.171796 0.195786 0.185621 Na\n0.673218 0.698429 0.314904 Na\n0.692178 0.662627 0.679694 Na\n0.531367 0.156625 0.479396 Na\n0.152828 0.195387 0.819648 Na\n0.123192 0.480891 0.503056 Na\n0.020577 0.633420 0.002258 Na\n0.634800 0.968898 0.010403 Na\n0.370799 0.626200 0.125623 Be\n0.872619 0.125731 0.373710 Be\n0.003638 0.499299 0.749117 Be\n0.619906 0.384007 0.129376 Si\n0.002557 0.494952 0.254804 Si\n0.122567 0.884512 0.372045 Si\n0.503798 0.998662 0.751243 Si\n0.122166 0.871187 0.626844 Si\n0.638876 0.378318 0.878062 Si\n0.873653 0.129114 0.619609 Si\n0.501599 0.996040 0.245470 Si\n0.368052 0.614574 0.875458 Si\n0.498157 0.500522 0.501108 Cl\n0.000498 0.996954 0.997591 Cl\n0.940031 0.350375 0.352856 O\n0.844668 0.445187 0.154751 O\n0.001006 0.701778 0.300769 O\n0.548968 0.555224 0.149332 O\n0.453756 0.844525 0.847230 O\n0.196314 0.507100 0.200000 O\n0.108003 0.810719 0.499028 O\n0.349969 0.954062 0.653671 O\n0.347258 0.947034 0.346401 O\n0.436476 0.850153 0.148453 O\n0.049180 0.053592 0.350966 O\n0.509118 0.197800 0.804043 O\n0.049157 0.049237 0.647335 O\n0.702509 0.999954 0.701846 O\n0.597622 0.303524 0.003099 O\n0.698563 0.010147 0.297050 O\n0.799684 0.085422 0.499049 O\n0.855308 0.447110 0.851251 O\n0.498456 0.203454 0.202070 O\n0.940715 0.343853 0.653667 O\n0.552171 0.545480 0.852370 O\n0.207957 0.506707 0.792066 O\n0.308150 0.595634 0.998669 O\n0.006129 0.699803 0.698997 O\n",
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"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0001384,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.651000Z",
"spacegroup": 148
},
{
"id": "mp-865590",
"created_at": "2022-09-04T14:41:59.523953Z",
"structure_string": "Gd1 Mg1 Cd2\n1.0\n0.000000 3.626584 3.626584\n3.626584 0.000000 3.626584\n3.626584 3.626584 0.000000\nGd Mg Cd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Gd",
"Mg",
"Cd"
],
"chemical_system": "Cd-Gd-Mg",
"density": 7.073836183990402,
"density_atomic": 0.041931149871073395,
"volume": 95.39447432991668,
"volume_molar": 14.361973803524123,
"formula_full": "Gd1 Mg1 Cd2",
"formula_reduced": "GdMgCd2",
"formula_anonymous": "ABC2",
"energy": -18.7584092,
"energy_per_atom": -4.6896023,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.7584092,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0693224,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.694000Z",
"spacegroup": 225
},
{
"id": "mp-755671",
"created_at": "2022-09-04T14:42:00.541390Z",
"structure_string": "Mn2 O4\n1.0\n10.209836 -1.462830 0.000000\n10.209836 1.462830 0.000000\n10.000246 0.000000 2.525013\nMn O\n2 4\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.635196 0.635196 0.635196 O\n0.198121 0.198121 0.198121 O\n0.801879 0.801879 0.801879 O\n0.364804 0.364804 0.364804 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 3.8280423156926062,
"density_atomic": 0.0795508843286314,
"volume": 75.42342301580828,
"volume_molar": 7.57017450003702,
"formula_full": "Mn2 O4",
"formula_reduced": "MnO2",
"formula_anonymous": "AB2",
"energy": -48.86984298,
"energy_per_atom": -8.14497383,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.78584298,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0011027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.878000Z",
"spacegroup": 166
}
]
}