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{
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{
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"created_at": "2022-09-04T14:42:42.332761Z",
"structure_string": "Gd2 Y2 O4\n1.0\n1.814779 -3.143289 0.000000\n1.814779 3.143289 0.000000\n0.000000 0.000000 13.120935\nGd Y O\n2 2 4\ndirect\n0.333333 0.666667 0.250000 Gd\n0.666667 0.333333 0.750000 Gd\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 Y\n0.333333 0.666667 0.080006 O\n0.333333 0.666667 0.419994 O\n0.666667 0.333333 0.919994 O\n0.666667 0.333333 0.580006 O\n",
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"formula_full": "Gd2 Y2 O4",
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{
"id": "mp-754483",
"created_at": "2022-09-04T14:45:00.200499Z",
"structure_string": "Na3 Cu2 O4\n1.0\n1.444829 5.435632 0.000000\n-1.444829 5.435632 0.000000\n0.000000 3.341499 7.451976\nNa Cu O\n3 2 4\ndirect\n0.622101 0.622101 0.116492 Na\n0.000000 0.000000 0.500000 Na\n0.377899 0.377899 0.883508 Na\n0.828687 0.828687 0.279383 Cu\n0.171313 0.171313 0.720617 Cu\n0.748113 0.748113 0.803649 O\n0.584893 0.584893 0.654859 O\n0.415107 0.415107 0.345141 O\n0.251887 0.251887 0.196351 O\n",
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{
"id": "mp-754484",
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"structure_string": "Li8 Ti2 V6 O20\n1.0\n6.716806 0.000154 0.000009\n0.000154 6.716776 -0.000021\n0.000012 -0.000029 9.199618\nLi Ti V O\n8 2 6 20\ndirect\n0.000690 0.999315 0.000021 Li\n0.000685 0.999312 0.499978 Li\n0.000693 0.500685 0.000023 Li\n0.000685 0.500693 0.499976 Li\n0.499311 0.500685 0.000022 Li\n0.499315 0.500688 0.499978 Li\n0.499304 0.999314 0.000022 Li\n0.499314 0.999306 0.499978 Li\n0.749996 0.249993 0.249998 Ti\n0.749997 0.249993 0.749998 Ti\n0.249999 0.250000 0.300980 V\n0.249999 0.249980 0.801037 V\n0.750000 0.749998 0.199020 V\n0.749994 0.749995 0.698969 V\n0.250040 0.750110 0.750011 V\n0.249990 0.749966 0.249995 V\n0.250000 0.250000 0.117478 O\n0.250000 0.250001 0.617632 O\n0.750000 0.750000 0.382522 O\n0.750000 0.750000 0.882368 O\n0.030516 0.750014 0.134193 O\n0.030518 0.749706 0.634132 O\n0.250014 0.530516 0.365807 O\n0.249707 0.530515 0.865870 O\n0.249986 0.969483 0.365806 O\n0.250292 0.969460 0.865855 O\n0.469483 0.749986 0.134193 O\n0.469473 0.750291 0.634137 O\n0.530510 0.250002 0.367862 O\n0.530425 0.250035 0.867801 O\n0.750003 0.030509 0.132138 O\n0.750035 0.030424 0.632199 O\n0.749997 0.469490 0.132138 O\n0.749964 0.469575 0.632199 O\n0.969490 0.249997 0.367861 O\n0.969574 0.249964 0.867801 O\n",
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"formula_full": "Li8 Ti2 V6 O20",
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{
"id": "mp-754486",
"created_at": "2022-09-04T14:39:06.131952Z",
"structure_string": "Li5 Mn2 P2 C2 O14\n1.0\n6.632068 0.000000 0.000000\n0.000000 5.026363 0.000000\n0.000000 0.663656 8.436365\nLi Mn P C O\n5 2 2 2 14\ndirect\n0.277051 0.246060 0.263200 Li\n0.722949 0.246060 0.263200 Li\n0.776016 0.752262 0.733968 Li\n0.223984 0.752262 0.733968 Li\n0.000000 0.234387 0.903040 Li\n0.000000 0.784503 0.342159 Mn\n0.500000 0.212835 0.664757 Mn\n0.500000 0.734681 0.419016 P\n0.000000 0.277072 0.588147 P\n0.000000 0.704137 0.036754 C\n0.500000 0.289985 0.953442 C\n0.000000 0.950382 0.069356 O\n0.500000 0.326552 0.099088 O\n0.000000 0.516210 0.152178 O\n0.312333 0.837628 0.327205 O\n0.687667 0.837628 0.327205 O\n0.000000 0.187439 0.417613 O\n0.500000 0.418209 0.442472 O\n0.000000 0.588962 0.576653 O\n0.500000 0.831693 0.590761 O\n0.182455 0.169285 0.688879 O\n0.817545 0.169285 0.688879 O\n0.500000 0.485824 0.839973 O\n0.000000 0.636517 0.891439 O\n0.500000 0.054574 0.897489 O\n",
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{
"id": "mp-754490",
"created_at": "2022-09-04T14:47:58.429563Z",
"structure_string": "Ni4 Hg4 O8\n1.0\n4.813730 -2.779176 0.000835\n3.210964 5.561487 -0.000140\n0.001624 3.706566 6.066629\nNi Hg O\n4 4 8\ndirect\n0.499998 0.750479 0.499995 Ni\n0.000000 0.999525 0.500003 Ni\n0.500007 0.250497 0.500000 Ni\n0.999991 0.499501 0.500000 Ni\n0.000002 0.000074 0.000001 Hg\n0.500000 0.249925 0.000001 Hg\n0.000001 0.500075 0.000000 Hg\n0.499999 0.749925 0.999999 Hg\n0.111054 0.833078 0.333420 O\n0.611053 0.083481 0.333420 O\n0.111056 0.333079 0.333421 O\n0.611056 0.583480 0.333419 O\n0.888948 0.666517 0.666580 O\n0.388947 0.916922 0.666580 O\n0.888945 0.166520 0.666581 O\n0.388944 0.416921 0.666579 O\n",
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{
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"structure_string": "Fe4 Hg2 O8\n1.0\n4.472531 -0.001024 4.448000\n0.000378 4.454869 -4.449401\n-4.472512 4.453448 -0.001043\nFe Hg O\n4 2 8\ndirect\n0.000076 0.500214 0.999750 Fe\n0.500176 0.500198 0.499930 Fe\n0.999983 0.999815 0.499961 Fe\n0.999774 0.499834 0.500162 Fe\n0.374911 0.124923 0.125115 Hg\n0.624950 0.874966 0.875080 Hg\n0.809782 0.270491 0.268735 O\n0.231282 0.270501 0.690241 O\n0.229493 0.268860 0.270488 O\n0.229500 0.690169 0.270538 O\n0.770563 0.309845 0.729464 O\n0.770568 0.731318 0.729437 O\n0.190141 0.729448 0.731210 O\n0.768801 0.729417 0.309889 O\n",
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{
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"created_at": "2022-09-04T14:41:13.554822Z",
"structure_string": "Li2 V3 Cr1 O8\n1.0\n-1.660602 5.610486 -0.022246\n-5.280566 -1.573330 2.434522\n3.618220 4.131015 2.487575\nLi V Cr O\n2 3 1 8\ndirect\n0.500003 0.000003 0.500004 Li\n0.000006 0.000001 0.500000 Li\n0.499989 0.500010 0.500018 V\n0.000017 0.499994 0.499991 V\n0.499985 0.000001 0.000009 V\n0.999967 0.000019 0.000001 Cr\n0.736736 0.743475 0.526883 O\n0.735693 0.230586 0.026950 O\n0.236173 0.741633 0.527021 O\n0.759937 0.769883 0.975001 O\n0.240055 0.230098 0.024990 O\n0.763837 0.258367 0.472970 O\n0.264330 0.769410 0.973036 O\n0.263270 0.256521 0.473129 O\n",
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{
"id": "mp-754493",
"created_at": "2022-09-04T14:47:23.897160Z",
"structure_string": "Fe6 O4 F8\n1.0\n3.402515 4.630205 0.000000\n-3.402515 4.630205 0.000000\n0.000000 2.926536 6.939272\nFe O F\n6 4 8\ndirect\n0.699422 0.675005 0.844377 Fe\n0.303940 0.355911 0.688368 Fe\n0.644089 0.696060 0.311632 Fe\n0.324995 0.300578 0.155623 Fe\n0.012365 0.987635 0.500000 Fe\n0.010620 0.989380 0.000000 Fe\n0.234219 0.229671 0.961629 O\n0.770329 0.765781 0.038371 O\n0.370961 0.976979 0.327996 O\n0.023021 0.629039 0.672004 O\n0.622628 0.032003 0.670396 F\n0.967997 0.377372 0.329604 F\n0.886052 0.887916 0.307086 F\n0.563331 0.563011 0.627523 F\n0.436989 0.436669 0.372477 F\n0.112084 0.113948 0.692914 F\n0.688247 0.311753 0.000000 F\n0.328710 0.671290 0.000000 F\n",
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{
"id": "mp-754494",
"created_at": "2022-09-04T14:40:39.321296Z",
"structure_string": "Ba2 La2 Br10\n1.0\n4.692486 0.000000 0.000000\n0.000000 8.351732 0.000000\n0.000000 0.340792 13.831454\nBa La Br\n2 2 10\ndirect\n0.250000 0.937907 0.844973 Ba\n0.750000 0.062093 0.155027 Ba\n0.750000 0.567910 0.652379 La\n0.250000 0.432090 0.347621 La\n0.750000 0.922049 0.661676 Br\n0.250000 0.841132 0.074208 Br\n0.250000 0.675812 0.517499 Br\n0.750000 0.637788 0.859152 Br\n0.750000 0.636948 0.286463 Br\n0.250000 0.363052 0.713537 Br\n0.250000 0.362212 0.140848 Br\n0.750000 0.324188 0.482501 Br\n0.750000 0.158868 0.925792 Br\n0.250000 0.077951 0.338324 Br\n",
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"volume_molar": 23.31686932291577,
"formula_full": "Ba2 La2 Br10",
"formula_reduced": "BaLaBr5",
"formula_anonymous": "ABC5",
"energy": -64.3226334,
"energy_per_atom": -4.594473814285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.9826334,
"band_gap": 2.826,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0024314,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.876000Z",
"spacegroup": 11
},
{
"id": "mp-754495",
"created_at": "2022-09-04T14:40:11.575512Z",
"structure_string": "Nb4 N4 O4\n1.0\n2.004369 6.387069 0.000000\n-2.004369 6.387069 0.000000\n0.000000 1.925398 6.560446\nNb N O\n4 4 4\ndirect\n0.895809 0.895809 0.712971 Nb\n0.791499 0.791499 0.293527 Nb\n0.208501 0.208501 0.706473 Nb\n0.104191 0.104191 0.287029 Nb\n0.360980 0.360980 0.730188 N\n0.740712 0.740712 0.642403 N\n0.259288 0.259288 0.357597 N\n0.639020 0.639020 0.269812 N\n0.943100 0.943100 0.376065 O\n0.871728 0.871728 0.008978 O\n0.128272 0.128272 0.991022 O\n0.056900 0.056900 0.623935 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Nb",
"N",
"O"
],
"chemical_system": "N-Nb-O",
"density": 4.860292699545467,
"density_atomic": 0.07143953188865296,
"volume": 167.9742249529775,
"volume_molar": 8.429703555989457,
"formula_full": "Nb4 N4 O4",
"formula_reduced": "NbNO",
"formula_anonymous": "ABC",
"energy": -116.57575565,
"energy_per_atom": -9.714646304166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.38375565,
"band_gap": 1.4225,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004571,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.516000Z",
"spacegroup": 12
}
]
}