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{
"id": "mp-769481",
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"structure_string": "Y16 Ga8 O36\n1.0\n10.671723 0.000000 0.000000\n0.000000 7.424849 0.000000\n0.000000 3.474183 10.874827\nY Ga O\n16 8 36\ndirect\n0.628645 0.906430 0.941413 Y\n0.871355 0.906430 0.441413 Y\n0.400984 0.773707 0.699862 Y\n0.884467 0.737408 0.780187 Y\n0.099016 0.773707 0.199862 Y\n0.115508 0.582693 0.592030 Y\n0.615533 0.737408 0.280187 Y\n0.615508 0.417307 0.907970 Y\n0.384492 0.582693 0.092030 Y\n0.384467 0.262592 0.719813 Y\n0.884492 0.417307 0.407970 Y\n0.900984 0.226293 0.800138 Y\n0.115533 0.262592 0.219813 Y\n0.599016 0.226293 0.300138 Y\n0.128645 0.093570 0.558587 Y\n0.371355 0.093570 0.058587 Y\n0.170981 0.945878 0.877690 Ga\n0.329019 0.945878 0.377690 Ga\n0.676104 0.586087 0.608687 Ga\n0.176104 0.413913 0.891313 Ga\n0.823896 0.586087 0.108687 Ga\n0.323896 0.413913 0.391313 Ga\n0.670981 0.054122 0.622310 Ga\n0.829019 0.054122 0.122310 Ga\n0.001327 0.937013 0.856720 O\n0.255162 0.979785 0.728701 O\n0.003030 0.833978 0.608293 O\n0.738573 0.822337 0.613417 O\n0.494003 0.687514 0.894726 O\n0.498673 0.937013 0.356720 O\n0.244838 0.979785 0.228701 O\n0.761215 0.620640 0.953068 O\n0.265999 0.809611 0.527623 O\n0.267171 0.535473 0.751507 O\n0.496970 0.833978 0.108293 O\n0.761427 0.822337 0.113417 O\n0.018481 0.475292 0.824599 O\n0.005997 0.687514 0.394726 O\n0.518481 0.524708 0.675401 O\n0.738785 0.620640 0.453068 O\n0.767171 0.464527 0.748493 O\n0.234001 0.809611 0.027623 O\n0.765999 0.190389 0.972377 O\n0.232829 0.535473 0.251507 O\n0.261215 0.379360 0.546932 O\n0.481519 0.475292 0.324599 O\n0.994003 0.312486 0.605274 O\n0.981519 0.524708 0.175401 O\n0.238573 0.177663 0.886583 O\n0.503030 0.166022 0.891707 O\n0.732829 0.464527 0.248493 O\n0.734001 0.190389 0.472377 O\n0.238785 0.379360 0.046932 O\n0.755162 0.020215 0.771299 O\n0.501327 0.062987 0.643280 O\n0.505997 0.312486 0.105274 O\n0.261427 0.177663 0.386583 O\n0.996970 0.166022 0.391707 O\n0.744838 0.020215 0.271299 O\n0.998673 0.062987 0.143280 O\n",
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"spacegroup": 14
},
{
"id": "mp-1183555",
"created_at": "2022-09-04T14:48:05.511087Z",
"structure_string": "Ca1 Nd1 Ag2\n1.0\n0.000000 3.727408 3.727408\n3.727408 0.000000 3.727408\n3.727408 3.727408 0.000000\nCa Nd Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Nd\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
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"formula_full": "Ca1 Nd1 Ag2",
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{
"id": "mp-1175836",
"created_at": "2022-09-04T14:48:05.512490Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.072186 0.000000 0.000000\n-1.710321 4.814029 0.000000\n-0.393787 -0.308518 11.612689\nLi Mn Co O\n9 2 5 16\ndirect\n0.998889 0.500064 0.884106 Li\n0.500000 0.500000 0.000000 Li\n0.001111 0.499936 0.115894 Li\n0.501950 0.501703 0.245769 Li\n0.004563 0.500603 0.376777 Li\n0.500000 0.500000 0.500000 Li\n0.995437 0.499397 0.623223 Li\n0.498050 0.498297 0.754231 Li\n0.000000 0.000000 0.000000 Li\n0.999786 0.002648 0.753100 Mn\n0.000214 0.997352 0.246900 Mn\n0.501904 0.002142 0.879018 Co\n0.498096 0.997858 0.120982 Co\n0.500282 0.001579 0.376163 Co\n0.000000 0.000000 0.500000 Co\n0.499718 0.998421 0.623837 Co\n0.250150 0.782053 0.754466 O\n0.756112 0.785793 0.861943 O\n0.269853 0.759179 0.009470 O\n0.749017 0.770222 0.133991 O\n0.238704 0.768232 0.260240 O\n0.773788 0.781071 0.374191 O\n0.269166 0.761980 0.504667 O\n0.770270 0.776999 0.621301 O\n0.730147 0.240821 0.990530 O\n0.243888 0.214207 0.138057 O\n0.749850 0.217947 0.245534 O\n0.229730 0.223001 0.378699 O\n0.730834 0.238020 0.495333 O\n0.226212 0.218929 0.625809 O\n0.761296 0.231768 0.739760 O\n0.250983 0.229778 0.866009 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
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"created_at": "2022-09-04T14:48:05.514206Z",
"structure_string": "Zn2 Ag4 O8\n1.0\n-3.230319 3.381157 4.113518\n3.230319 -3.381157 4.113518\n3.230319 3.381157 -4.113518\nZn Ag O\n2 4 8\ndirect\n0.000000 0.500000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.598896 0.848896 0.750000 Ag\n0.401104 0.151104 0.250000 Ag\n0.000000 0.500000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.799531 0.249957 0.549574 O\n0.260136 0.719679 0.959543 O\n0.200383 0.249957 0.950426 O\n0.260136 0.300593 0.540457 O\n0.739864 0.699407 0.459543 O\n0.739864 0.280321 0.040457 O\n0.799617 0.750043 0.049574 O\n0.200469 0.750043 0.450426 O\n",
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{
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"created_at": "2022-09-04T14:48:05.516089Z",
"structure_string": "Mg4 Bi4 O12\n1.0\n5.651679 0.000000 0.000000\n0.000000 5.706830 0.000000\n0.000000 0.000000 8.292801\nMg Bi O\n4 4 12\ndirect\n0.515932 0.028135 0.750000 Mg\n0.015932 0.471865 0.250000 Mg\n0.984068 0.528135 0.750000 Mg\n0.484068 0.971865 0.250000 Mg\n0.000000 0.000000 0.500000 Bi\n0.500000 0.500000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.000000 Bi\n0.354158 0.619773 0.250000 O\n0.854158 0.880227 0.750000 O\n0.145842 0.119773 0.250000 O\n0.645842 0.380227 0.750000 O\n0.161238 0.336093 0.921068 O\n0.661238 0.163907 0.078932 O\n0.338762 0.836093 0.578932 O\n0.838762 0.663907 0.421068 O\n0.161238 0.336093 0.578932 O\n0.661238 0.163907 0.421068 O\n0.838762 0.663907 0.078932 O\n0.338762 0.836093 0.921068 O\n",
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{
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{
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{
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"structure_string": "Ca4 Mo4 O12\n1.0\n5.525752 0.000000 0.000000\n0.000000 5.703386 0.000000\n0.000000 0.000000 7.986667\nCa Mo O\n4 4 12\ndirect\n0.990590 0.047413 0.250000 Ca\n0.490591 0.452587 0.750000 Ca\n0.509410 0.547412 0.250000 Ca\n0.009409 0.952588 0.750000 Ca\n0.500000 0.000000 0.000000 Mo\n0.000000 0.500000 0.000000 Mo\n0.000000 0.500000 0.500001 Mo\n0.500000 0.000000 0.500001 Mo\n0.693006 0.295654 0.446424 O\n0.193006 0.204345 0.553576 O\n0.806993 0.795655 0.053576 O\n0.306993 0.704345 0.946424 O\n0.306993 0.704345 0.553576 O\n0.806993 0.795655 0.446424 O\n0.193006 0.204345 0.946424 O\n0.693006 0.295654 0.053576 O\n0.099422 0.456861 0.250000 O\n0.599424 0.043138 0.750000 O\n0.900577 0.543138 0.750000 O\n0.400577 0.956861 0.250000 O\n",
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{
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{
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"structure_string": "Ho6 Ga2 O12\n1.0\n4.431680 -5.557264 0.000000\n4.431680 5.557264 0.000000\n0.000000 0.000000 5.419914\nHo Ga O\n6 2 12\ndirect\n0.398395 0.601605 0.927553 Ho\n0.601605 0.398395 0.427553 Ho\n0.298762 0.088296 0.975956 Ho\n0.701238 0.911704 0.475956 Ho\n0.911704 0.701238 0.975956 Ho\n0.088296 0.298762 0.475956 Ho\n0.193397 0.806603 0.506483 Ga\n0.806603 0.193397 0.006483 Ga\n0.215370 0.784630 0.167439 O\n0.784630 0.215370 0.667439 O\n0.038891 0.961109 0.652437 O\n0.961109 0.038891 0.152437 O\n0.356609 0.322825 0.702384 O\n0.643391 0.677175 0.202384 O\n0.677175 0.643391 0.702384 O\n0.322825 0.356609 0.202384 O\n0.894018 0.423365 0.186575 O\n0.105982 0.576635 0.686575 O\n0.576635 0.105982 0.186575 O\n0.423365 0.894018 0.686575 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ho",
"Ga",
"O"
],
"chemical_system": "Ga-Ho-O",
"density": 8.216879415494935,
"density_atomic": 0.07491662123991115,
"volume": 266.9634544242524,
"volume_molar": 8.038457501593463,
"formula_full": "Ho6 Ga2 O12",
"formula_reduced": "Ho3GaO6",
"formula_anonymous": "AB3C6",
"energy": -165.08601345,
"energy_per_atom": -8.2543006725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.84201345,
"band_gap": 3.5644,
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"is_magnetic": false,
"total_magnetization": 0.0011553,
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"updated_at": "2021-11-28T01:38:24.417000Z",
"spacegroup": 36
},
{
"id": "mp-1066989",
"created_at": "2022-09-04T14:48:05.537059Z",
"structure_string": "H2\n1.0\n1.312194 -2.252960 0.000000\n1.312194 2.252960 0.000000\n0.000000 0.000000 2.608958\nH\n2\ndirect\n0.582655 0.417345 0.000000 H\n0.417345 0.582655 0.000000 H\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "H",
"density": 0.2170027119837974,
"density_atomic": 0.12965264572492172,
"volume": 15.425832529814404,
"volume_molar": 4.644826741736463,
"formula_full": "H2",
"formula_reduced": "H",
"formula_anonymous": "A",
"energy": -6.68052013,
"energy_per_atom": -3.340260065,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.68052013,
"band_gap": 6.2332,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.242000Z",
"spacegroup": 65
},
{
"id": "mp-1222378",
"created_at": "2022-09-04T14:48:05.538143Z",
"structure_string": "Li2 Ti2 Fe2 O8\n1.0\n2.990142 5.132310 0.000000\n-2.990142 5.132310 0.000000\n0.000000 3.368333 4.884050\nLi Ti Fe O\n2 2 2 8\ndirect\n0.625951 0.625951 0.625021 Li\n0.245347 0.245347 0.249027 Li\n0.626683 0.144193 0.616449 Ti\n0.144193 0.626683 0.616449 Ti\n0.623463 0.623463 0.126411 Fe\n0.007709 0.007709 0.005097 Fe\n0.871641 0.871641 0.863800 O\n0.872420 0.872420 0.399315 O\n0.874774 0.398679 0.870540 O\n0.398679 0.874774 0.870540 O\n0.377376 0.377376 0.396108 O\n0.374867 0.374867 0.839466 O\n0.367609 0.839286 0.385888 O\n0.839286 0.367609 0.385888 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.8693176489999663,
"density_atomic": 0.0933927674731024,
"volume": 149.9045416341482,
"volume_molar": 6.448187502029435,
"formula_full": "Li2 Ti2 Fe2 O8",
"formula_reduced": "LiTiFeO4",
"formula_anonymous": "ABCD4",
"energy": -112.48401003,
"energy_per_atom": -8.034572145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -102.47601003,
"band_gap": 1.7105,
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"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.895000Z",
"spacegroup": 8
}
]
}