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{
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{
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{
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{
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{
"id": "mp-1252241",
"created_at": "2022-09-04T14:39:12.926161Z",
"structure_string": "Sr2 Al1 Tl1 Co2 O7\n1.0\n3.892097 -0.105188 -0.123226\n-0.101445 3.925618 0.114356\n-0.541512 0.512368 11.588150\nSr Al Tl Co O\n2 1 1 2 7\ndirect\n0.438921 0.550714 0.782371 Sr\n0.569261 0.428181 0.217944 Sr\n0.500729 0.497730 0.499930 Al\n0.017696 0.921118 0.000743 Tl\n0.915865 0.076246 0.630281 Co\n0.085233 0.917508 0.369335 Co\n0.407572 0.128171 0.604188 O\n0.867780 0.588687 0.607474 O\n0.594585 0.863688 0.394120 O\n0.132359 0.407277 0.392947 O\n0.955865 0.054352 0.813767 O\n0.026989 0.991121 0.186012 O\n0.487146 0.575208 0.000888 O\n",
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{
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{
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"structure_string": "Ce2 Rh4\n1.0\n0.000000 3.795394 3.795394\n3.795394 0.000000 3.795394\n3.795394 3.795394 0.000000\nCe Rh\n2 4\ndirect\n0.500000 0.500000 0.500000 Ce\n0.750000 0.750000 0.750000 Ce\n0.125000 0.125000 0.125000 Rh\n0.625000 0.125000 0.125000 Rh\n0.125000 0.625000 0.125000 Rh\n0.125000 0.125000 0.625000 Rh\n",
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{
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{
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{
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"created_at": "2022-09-04T14:39:48.538135Z",
"structure_string": "Mo6 N4 O20\n1.0\n4.127534 7.239172 0.000000\n-4.127534 7.239172 0.000000\n0.000000 1.332095 9.201336\nMo N O\n6 4 20\ndirect\n0.034871 0.184819 0.475400 Mo\n0.815181 0.965129 0.024600 Mo\n0.965129 0.815181 0.524600 Mo\n0.184819 0.034871 0.975400 Mo\n0.713952 0.286048 0.250000 Mo\n0.286048 0.713952 0.750000 Mo\n0.239702 0.393250 0.157256 N\n0.606750 0.760298 0.342744 N\n0.760298 0.606750 0.842744 N\n0.393250 0.239702 0.657256 N\n0.895857 0.340274 0.312469 O\n0.659726 0.104143 0.187531 O\n0.104143 0.659726 0.687531 O\n0.340274 0.895857 0.812469 O\n0.946426 0.105639 0.092656 O\n0.894361 0.053574 0.407344 O\n0.053574 0.894361 0.907344 O\n0.105639 0.946426 0.592656 O\n0.625324 0.470310 0.114134 O\n0.529690 0.374676 0.385866 O\n0.374676 0.529690 0.885866 O\n0.470310 0.625324 0.614134 O\n0.850468 0.740958 0.078377 O\n0.259042 0.149532 0.421623 O\n0.149532 0.259042 0.921623 O\n0.740958 0.850468 0.578377 O\n0.060312 0.659892 0.390014 O\n0.340108 0.939688 0.109986 O\n0.939688 0.340108 0.609986 O\n0.659892 0.060312 0.890014 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Mo",
"N",
"O"
],
"chemical_system": "Mo-N-O",
"density": 2.8738764896683806,
"density_atomic": 0.054558298093863124,
"volume": 549.8705247071204,
"volume_molar": 11.03799233187112,
"formula_full": "Mo6 N4 O20",
"formula_reduced": "Mo3(NO5)2",
"formula_anonymous": "A2B3C10",
"energy": -217.03074338,
"energy_per_atom": -7.2343581126666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.07874338,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9994062,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.058000Z",
"spacegroup": 15
},
{
"id": "mp-1096807",
"created_at": "2022-09-04T14:39:08.699390Z",
"structure_string": "Al1 O3 F3\n1.0\n3.166693 -3.655789 0.000000\n3.166693 3.655789 0.000000\n-1.053734 0.000000 4.720422\nAl O F\n1 3 3\ndirect\n0.023381 0.023381 0.023381 Al\n0.139490 0.746976 0.746976 O\n0.746976 0.746976 0.139490 O\n0.746976 0.139490 0.746976 O\n0.250955 0.250955 0.873068 F\n0.250955 0.873068 0.250955 F\n0.873068 0.250955 0.250955 F\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Al",
"O",
"F"
],
"chemical_system": "Al-F-O",
"density": 2.0051307278716997,
"density_atomic": 0.06404719803278763,
"volume": 109.29439874038667,
"volume_molar": 9.402660764202503,
"formula_full": "Al1 O3 F3",
"formula_reduced": "Al(OF)3",
"formula_anonymous": "AB3C3",
"energy": -32.30289132,
"energy_per_atom": -4.6146987600000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.855891320000005,
"band_gap": 0.3820000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0013504,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.056000Z",
"spacegroup": 160
}
]
}