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{
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"results": [
{
"id": "mp-1190668",
"created_at": "2022-09-04T14:40:01.843187Z",
"structure_string": "Co2 Br4 N12 O4\n1.0\n4.884546 4.752282 0.000000\n-4.884546 4.752282 0.000000\n0.000000 3.845214 9.823896\nCo Br N O\n2 4 12 4\ndirect\n0.034631 0.965369 0.750000 Co\n0.965369 0.034631 0.250000 Co\n0.785386 0.050585 0.549564 Br\n0.949415 0.214614 0.950436 Br\n0.214614 0.949415 0.450436 Br\n0.050585 0.785386 0.049564 Br\n0.657250 0.342750 0.750000 N\n0.342750 0.657250 0.250000 N\n0.194282 0.805718 0.750000 N\n0.805718 0.194282 0.250000 N\n0.094578 0.211048 0.779157 N\n0.788952 0.905422 0.720843 N\n0.905422 0.788952 0.220843 N\n0.211048 0.094578 0.279157 N\n0.878393 0.859138 0.943426 N\n0.140862 0.121607 0.556574 N\n0.121607 0.140862 0.056574 N\n0.859138 0.878393 0.443426 N\n0.722976 0.505967 0.668139 O\n0.494033 0.277024 0.831861 O\n0.277024 0.494033 0.331861 O\n0.505967 0.722976 0.168139 O\n",
"nsites": 22,
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"elements": [
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"Br",
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],
"chemical_system": "Br-Co-N-O",
"density": 2.4378034741096504,
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"volume": 456.0790879375548,
"volume_molar": 12.484420296601694,
"formula_full": "Co2 Br4 N12 O4",
"formula_reduced": "CoBr2(N3O)2",
"formula_anonymous": "AB2C2D6",
"energy": -115.24222707,
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"energy_uncorrected": -104.88622707000002,
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"updated_at": "2021-11-28T01:34:55.860000Z",
"spacegroup": 15
},
{
"id": "mp-1226304",
"created_at": "2022-09-04T14:40:01.907928Z",
"structure_string": "Cr4 Ga1 Cu1 Se8\n1.0\n0.000000 5.280936 5.280936\n5.280936 0.000000 5.280936\n5.280936 5.280936 0.000000\nCr Ga Cu Se\n4 1 1 8\ndirect\n0.636924 0.121025 0.121025 Cr\n0.121025 0.636924 0.121025 Cr\n0.121025 0.121025 0.636924 Cr\n0.121025 0.121025 0.121025 Cr\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Cu\n0.349548 0.883484 0.883484 Se\n0.883484 0.349548 0.883484 Se\n0.883484 0.883484 0.349548 Se\n0.883484 0.883484 0.883484 Se\n0.905768 0.364744 0.364744 Se\n0.364744 0.905768 0.364744 Se\n0.364744 0.364744 0.905768 Se\n0.364744 0.364744 0.364744 Se\n",
"nsites": 14,
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"elements": [
"Cr",
"Ga",
"Cu",
"Se"
],
"chemical_system": "Cr-Cu-Ga-Se",
"density": 5.48490994703238,
"density_atomic": 0.04752972780635866,
"volume": 294.55249685076126,
"volume_molar": 12.670261408891008,
"formula_full": "Cr4 Ga1 Cu1 Se8",
"formula_reduced": "Cr4GaCuSe8",
"formula_anonymous": "ABC4D8",
"energy": -84.93486987,
"energy_per_atom": -6.0667764192857145,
"energy_above_hull": null,
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"energy_uncorrected": -81.15886987,
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"is_magnetic": true,
"total_magnetization": 11.9914564,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.820000Z",
"spacegroup": 216
},
{
"id": "mp-1181336",
"created_at": "2022-09-04T14:40:01.384014Z",
"structure_string": "Fe4 P4 H24 N8 O16\n1.0\n6.453084 0.000000 0.000000\n0.000000 7.698018 0.000000\n0.000000 0.000000 10.238611\nFe P H N O\n4 4 24 8 16\ndirect\n0.750000 0.411534 0.340678 Fe\n0.750000 0.088466 0.840678 Fe\n0.250000 0.588466 0.659322 Fe\n0.250000 0.911534 0.159322 Fe\n0.750000 0.457344 0.661056 P\n0.750000 0.042656 0.161056 P\n0.250000 0.542656 0.338944 P\n0.250000 0.957344 0.838944 P\n0.621713 0.588621 0.129150 H\n0.878287 0.911379 0.629150 H\n0.121713 0.411379 0.870850 H\n0.378287 0.088621 0.370850 H\n0.378287 0.411379 0.870850 H\n0.121713 0.088621 0.370850 H\n0.878287 0.588621 0.129150 H\n0.621713 0.911379 0.629150 H\n0.750000 0.412845 0.074958 H\n0.750000 0.087155 0.574958 H\n0.250000 0.587155 0.925042 H\n0.250000 0.912845 0.425042 H\n0.378481 0.291945 0.546600 H\n0.121519 0.208055 0.046600 H\n0.878481 0.708055 0.453400 H\n0.621519 0.791945 0.953400 H\n0.621519 0.708055 0.453400 H\n0.878481 0.791945 0.953400 H\n0.121519 0.291945 0.546600 H\n0.378481 0.208055 0.046600 H\n0.750000 0.769896 0.320150 H\n0.750000 0.730104 0.820150 H\n0.250000 0.230104 0.679850 H\n0.250000 0.269896 0.179850 H\n0.750000 0.512290 0.141786 N\n0.750000 0.987710 0.641786 N\n0.250000 0.487710 0.858214 N\n0.250000 0.012290 0.358214 N\n0.750000 0.685178 0.397431 N\n0.750000 0.814822 0.897431 N\n0.250000 0.314822 0.602569 N\n0.250000 0.185178 0.102569 N\n0.559630 0.579949 0.665325 O\n0.940370 0.920051 0.165325 O\n0.059630 0.420051 0.334675 O\n0.440370 0.079949 0.834675 O\n0.440370 0.420051 0.334675 O\n0.059630 0.079949 0.834675 O\n0.940370 0.579949 0.665325 O\n0.559630 0.920051 0.165325 O\n0.750000 0.335561 0.781414 O\n0.750000 0.164439 0.281414 O\n0.250000 0.664439 0.218586 O\n0.250000 0.835561 0.718586 O\n0.750000 0.345964 0.533425 O\n0.750000 0.154036 0.033425 O\n0.250000 0.654036 0.466575 O\n0.250000 0.845964 0.966575 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Fe",
"P",
"H",
"N",
"O"
],
"chemical_system": "Fe-H-N-O-P",
"density": 2.414380054934154,
"density_atomic": 0.11010340334382501,
"volume": 508.61279760014503,
"volume_molar": 5.4695318919383284,
"formula_full": "Fe4 P4 H24 N8 O16",
"formula_reduced": "FePH6(NO2)2",
"formula_anonymous": "ABC2D4E6",
"energy": -355.64150371,
"energy_per_atom": -6.350741137678571,
"energy_above_hull": null,
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"energy_uncorrected": -332.73750371,
"band_gap": 2.655,
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"is_magnetic": true,
"total_magnetization": 20.0006602,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.811000Z",
"spacegroup": 62
},
{
"id": "mp-1187751",
"created_at": "2022-09-04T14:40:01.607669Z",
"structure_string": "Y2 Pd1 Rh1\n1.0\n0.000000 3.483679 3.483679\n3.483679 0.000000 3.483679\n3.483679 3.483679 0.000000\nY Pd Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Y\n0.750000 0.750000 0.750000 Y\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
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"elements": [
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"Pd",
"Rh"
],
"chemical_system": "Pd-Rh-Y",
"density": 7.6027308290649875,
"density_atomic": 0.04730593208696356,
"volume": 84.55599168084692,
"volume_molar": 12.73020210008623,
"formula_full": "Y2 Pd1 Rh1",
"formula_reduced": "Y2PdRh",
"formula_anonymous": "ABC2",
"energy": -28.9317403,
"energy_per_atom": -7.232935075,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -28.9317403,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0052611,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.081000Z",
"spacegroup": 225
},
{
"id": "mp-744084",
"created_at": "2022-09-04T14:40:01.685572Z",
"structure_string": "Mn2 Ag2 H16 O8 F8\n1.0\n7.171530 0.000000 0.000000\n0.000000 7.017752 0.000000\n0.000000 1.874800 7.244022\nMn Ag H O F\n2 2 16 8 8\ndirect\n0.750000 0.733609 0.550385 Mn\n0.250000 0.266391 0.449615 Mn\n0.750000 0.961531 0.037705 Ag\n0.250000 0.038469 0.962295 Ag\n0.630915 0.043068 0.634728 H\n0.130915 0.956932 0.365272 H\n0.369085 0.956932 0.365272 H\n0.869085 0.043068 0.634728 H\n0.635604 0.469265 0.381373 H\n0.135604 0.530735 0.618627 H\n0.364396 0.530735 0.618627 H\n0.864396 0.469265 0.381373 H\n0.540459 0.342343 0.880302 H\n0.040459 0.657657 0.119698 H\n0.459541 0.657657 0.119698 H\n0.959541 0.342343 0.880302 H\n0.506830 0.292810 0.096935 H\n0.006830 0.707190 0.903065 H\n0.493170 0.707190 0.903065 H\n0.993170 0.292810 0.096935 H\n0.750000 0.957997 0.662940 O\n0.250000 0.042003 0.337060 O\n0.750000 0.501433 0.445889 O\n0.250000 0.498567 0.554111 O\n0.521501 0.231496 0.991356 O\n0.021501 0.768504 0.008644 O\n0.478499 0.768504 0.008644 O\n0.978499 0.231496 0.991356 O\n0.538583 0.595912 0.727200 F\n0.038583 0.404088 0.272800 F\n0.461417 0.404088 0.272800 F\n0.961417 0.595912 0.727200 F\n0.549543 0.856145 0.374773 F\n0.049543 0.143855 0.625227 F\n0.450457 0.143855 0.625227 F\n0.950457 0.856145 0.374773 F\n",
"nsites": 36,
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"elements": [
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"Ag",
"H",
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"F"
],
"chemical_system": "Ag-F-H-Mn-O",
"density": 2.8317551898419033,
"density_atomic": 0.09874449749146691,
"volume": 364.57727685647467,
"volume_molar": 6.098710219797725,
"formula_full": "Mn2 Ag2 H16 O8 F8",
"formula_reduced": "MnAgH8(OF)4",
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"energy": -190.79593002,
"energy_per_atom": -5.299886945,
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"updated_at": "2021-11-28T01:34:43.485000Z",
"spacegroup": 11
},
{
"id": "mp-1188181",
"created_at": "2022-09-04T14:40:01.715427Z",
"structure_string": "Ba2 Eu4 Pt2 O10\n1.0\n0.000000 0.000000 5.974273\n6.816154 0.000000 0.000000\n0.000000 6.816154 0.000000\nBa Eu Pt O\n2 4 2 10\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.500000 0.822017 0.322017 Eu\n0.500000 0.677983 0.822017 Eu\n0.500000 0.177983 0.677983 Eu\n0.500000 0.322017 0.177983 Eu\n0.000000 0.000000 0.500000 Pt\n0.000000 0.500000 0.000000 Pt\n0.245728 0.643441 0.138350 O\n0.245728 0.856559 0.638350 O\n0.245728 0.356559 0.861650 O\n0.245728 0.143441 0.361650 O\n0.754272 0.861650 0.643441 O\n0.754272 0.638350 0.143441 O\n0.754272 0.138350 0.356559 O\n0.754272 0.361650 0.856559 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 18,
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"elements": [
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"O"
],
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"density": 8.571010325735651,
"density_atomic": 0.06484980175413185,
"volume": 277.5644568389624,
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"formula_full": "Ba2 Eu4 Pt2 O10",
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"formula_anonymous": "ABC2D5",
"energy": -154.37834721000002,
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"updated_at": "2021-11-28T01:34:51.484000Z",
"spacegroup": 127
},
{
"id": "mp-862291",
"created_at": "2022-09-04T14:40:01.774861Z",
"structure_string": "Be1 Ga1 Rh2\n1.0\n0.000000 2.926984 2.926984\n2.926984 0.000000 2.926984\n2.926984 2.926984 0.000000\nBe Ga Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
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"formula_full": "Be1 Ga1 Rh2",
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{
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"density_atomic": 0.08847342281381336,
"volume": 1073.7687881695433,
"volume_molar": 6.806722932685908,
"formula_full": "Li14 Ni9 P16 O56",
"formula_reduced": "Li14Ni9(P2O7)8",
"formula_anonymous": "A9B14C16D56",
"energy": -347.13184178,
"energy_per_atom": -3.6540193871578945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.79084178,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0320033,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.957000Z",
"spacegroup": 2
}
]
}