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{
"id": "mp-754044",
"created_at": "2022-09-04T14:45:07.229477Z",
"structure_string": "Ho4 Ti2 O10\n1.0\n2.638339 5.851804 0.000000\n-2.638339 5.851804 0.000000\n0.000000 3.020034 6.907284\nHo Ti O\n4 2 10\ndirect\n0.648353 0.628941 0.747542 Ho\n0.628941 0.648353 0.247542 Ho\n0.371059 0.351647 0.752458 Ho\n0.351647 0.371059 0.252458 Ho\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.974651 0.687338 0.639587 O\n0.687338 0.974651 0.139587 O\n0.389402 0.753008 0.543971 O\n0.832442 0.167558 0.750000 O\n0.246992 0.610598 0.956029 O\n0.753008 0.389402 0.043971 O\n0.167558 0.832442 0.250000 O\n0.610598 0.246992 0.456029 O\n0.312662 0.025349 0.860413 O\n0.025349 0.312662 0.360413 O\n",
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{
"id": "mp-754045",
"created_at": "2022-09-04T14:39:59.960702Z",
"structure_string": "Li4 Mn2 Cr3 Fe3 O16\n1.0\n2.942262 5.113229 0.000000\n-2.942262 5.113229 0.000000\n0.000000 0.141880 9.443534\nLi Mn Cr Fe O\n4 2 3 3 16\ndirect\n0.666551 0.666551 0.102900 Li\n0.996958 0.996958 0.005709 Li\n0.999650 0.999650 0.505087 Li\n0.332255 0.332255 0.602374 Li\n0.665635 0.665635 0.516622 Mn\n0.332304 0.332304 0.016219 Mn\n0.341727 0.827885 0.787317 Cr\n0.827885 0.341727 0.787317 Cr\n0.170711 0.170711 0.287618 Cr\n0.830390 0.830390 0.786687 Fe\n0.170633 0.660328 0.288028 Fe\n0.660328 0.170633 0.288028 Fe\n0.336539 0.829425 0.403610 O\n0.520082 0.520082 0.659794 O\n0.663309 0.663309 0.896160 O\n0.001964 0.001964 0.692542 O\n0.001535 0.001535 0.193391 O\n0.829425 0.336539 0.403610 O\n0.520189 0.955696 0.654619 O\n0.955696 0.520189 0.654619 O\n0.164139 0.164139 0.898895 O\n0.829932 0.829932 0.402134 O\n0.041736 0.474787 0.153416 O\n0.474787 0.041736 0.153416 O\n0.331154 0.331154 0.395914 O\n0.165932 0.662401 0.902473 O\n0.476866 0.476866 0.151687 O\n0.662401 0.165932 0.902473 O\n",
"nsites": 28,
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"elements": [
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"density": 4.191025133177267,
"density_atomic": 0.09854098548423933,
"volume": 284.1457274088083,
"volume_molar": 6.1113055957444065,
"formula_full": "Li4 Mn2 Cr3 Fe3 O16",
"formula_reduced": "Li4Mn2Cr3Fe3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -215.04498909,
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"spacegroup": 8
},
{
"id": "mp-754046",
"created_at": "2022-09-04T14:47:25.330885Z",
"structure_string": "Pr1 Tl1 O3\n1.0\n4.645081 0.000000 0.000000\n0.000000 4.645081 0.000000\n0.000000 0.000000 4.645081\nPr Tl O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 5,
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"elements": [
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"chemical_system": "O-Pr-Tl",
"density": 6.516001688581736,
"density_atomic": 0.0498873149368569,
"volume": 100.2258791905031,
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"formula_full": "Pr1 Tl1 O3",
"formula_reduced": "PrTlO3",
"formula_anonymous": "ABC3",
"energy": -30.846431450000004,
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"updated_at": "2021-11-28T01:38:00.887000Z",
"spacegroup": 221
},
{
"id": "mp-754047",
"created_at": "2022-09-04T14:40:57.615675Z",
"structure_string": "Rb6 Sb2 O6\n1.0\n5.592891 4.069104 0.000000\n-5.592891 4.069104 0.000000\n0.000000 0.974499 7.767343\nRb Sb O\n6 2 6\ndirect\n0.677342 0.677342 0.346644 Rb\n0.806337 0.193663 0.500000 Rb\n0.193663 0.806337 0.500000 Rb\n0.221454 0.778546 0.000000 Rb\n0.778546 0.221454 0.000000 Rb\n0.322658 0.322658 0.653356 Rb\n0.737861 0.737861 0.828367 Sb\n0.262139 0.262139 0.171633 Sb\n0.021566 0.021566 0.245127 O\n0.524965 0.797967 0.699249 O\n0.797967 0.524965 0.699249 O\n0.202033 0.475035 0.300751 O\n0.475035 0.202033 0.300751 O\n0.978434 0.978434 0.754873 O\n",
"nsites": 14,
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"elements": [
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"density": 4.003278302872988,
"density_atomic": 0.039599564613002326,
"volume": 353.5392405653664,
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"formula_full": "Rb6 Sb2 O6",
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"formula_anonymous": "AB3C3",
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"spacegroup": 12
},
{
"id": "mp-754048",
"created_at": "2022-09-04T14:46:13.470118Z",
"structure_string": "Li4 Mn4 B4 O16\n1.0\n4.487697 0.000000 0.000000\n0.000000 5.549000 0.000000\n0.000000 0.000000 9.520007\nLi Mn B O\n4 4 4 16\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.984941 0.750000 0.228530 Mn\n0.515059 0.750000 0.728530 Mn\n0.484941 0.250000 0.271470 Mn\n0.015059 0.250000 0.771470 Mn\n0.435489 0.750000 0.408694 B\n0.064511 0.750000 0.908694 B\n0.935489 0.250000 0.091306 B\n0.564511 0.250000 0.591306 B\n0.271311 0.541079 0.331340 O\n0.228689 0.541079 0.831340 O\n0.180214 0.750000 0.050984 O\n0.750003 0.750000 0.396580 O\n0.319786 0.750000 0.550984 O\n0.749997 0.750000 0.896580 O\n0.271311 0.958921 0.331340 O\n0.228689 0.958921 0.831340 O\n0.728689 0.041079 0.668660 O\n0.771311 0.041079 0.168660 O\n0.819786 0.250000 0.949016 O\n0.680214 0.250000 0.449016 O\n0.250003 0.250000 0.103420 O\n0.249997 0.250000 0.603420 O\n0.771311 0.458921 0.168660 O\n0.728689 0.458921 0.668660 O\n",
"nsites": 28,
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"elements": [
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"B",
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],
"chemical_system": "B-Li-Mn-O",
"density": 3.8296830336314662,
"density_atomic": 0.11810886939984797,
"volume": 237.06941013217457,
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"formula_full": "Li4 Mn4 B4 O16",
"formula_reduced": "LiMnBO4",
"formula_anonymous": "ABCD4",
"energy": -214.49341203,
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"spacegroup": 62
},
{
"id": "mp-754049",
"created_at": "2022-09-04T14:41:48.119744Z",
"structure_string": "Co8 Ru4 O16\n1.0\n0.067589 -4.227548 -4.410889\n-4.345321 -0.002310 -4.341001\n8.600153 3.928672 -4.249042\nCo Ru O\n8 4 16\ndirect\n0.619743 0.722723 0.122035 Co\n0.061127 0.877402 0.313406 Co\n0.007712 0.970407 0.003643 Co\n0.561533 0.374629 0.312199 Co\n0.118818 0.775649 0.621463 Co\n0.504993 0.024499 0.504462 Co\n0.564323 0.376562 0.811039 Co\n0.060409 0.377490 0.812556 Co\n0.314636 0.342183 0.061643 Ru\n0.061348 0.375882 0.312409 Ru\n0.812258 0.402690 0.560806 Ru\n0.561645 0.879676 0.814949 Ru\n0.946918 0.606632 0.191225 O\n0.418830 0.584713 0.183449 O\n0.438316 0.123882 0.191020 O\n0.171504 0.616805 0.419337 O\n0.952177 0.133406 0.205650 O\n0.684334 0.625113 0.431984 O\n0.178177 0.144578 0.434492 O\n0.699325 0.165361 0.440879 O\n0.447233 0.641096 0.690954 O\n0.935199 0.629476 0.690939 O\n0.924652 0.174785 0.681272 O\n0.675556 0.629990 0.919924 O\n0.446679 0.124761 0.706797 O\n0.206600 0.570064 0.942724 O\n0.682658 0.113500 0.933591 O\n0.185150 0.122944 0.934891 O\n",
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"density": 6.018570824814034,
"density_atomic": 0.08967206974852814,
"volume": 312.24884268336615,
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"formula_full": "Co8 Ru4 O16",
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"formula_anonymous": "AB2C4",
"energy": -200.25733485,
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"spacegroup": 15
},
{
"id": "mp-754050",
"created_at": "2022-09-04T14:46:34.632387Z",
"structure_string": "Mn2 O3 F1\n1.0\n4.629124 -0.172006 0.000000\n-0.172006 4.629124 0.000000\n0.000000 0.000000 3.011986\nMn O F\n2 3 1\ndirect\n0.016393 0.983607 0.000000 Mn\n0.487959 0.512041 0.500000 Mn\n0.193888 0.806112 0.500000 O\n0.302177 0.307672 0.000000 O\n0.692328 0.697823 0.000000 O\n0.807256 0.192744 0.500000 F\n",
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{
"id": "mp-754051",
"created_at": "2022-09-04T14:43:11.168168Z",
"structure_string": "Li2 Fe2 F6\n1.0\n5.080455 -2.587427 0.000000\n5.080455 2.587427 0.000000\n3.762703 0.000000 4.283440\nLi Fe F\n2 2 6\ndirect\n0.144722 0.144722 0.144722 Li\n0.855278 0.855278 0.855278 Li\n0.346001 0.346001 0.346001 Fe\n0.653999 0.653999 0.653999 Fe\n0.941564 0.243915 0.564691 F\n0.435309 0.058436 0.756085 F\n0.756085 0.435309 0.058436 F\n0.243915 0.564691 0.941564 F\n0.564691 0.941564 0.243915 F\n0.058436 0.756085 0.435309 F\n",
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"elements": [
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"volume": 112.61426282858187,
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"formula_full": "Li2 Fe2 F6",
"formula_reduced": "LiFeF3",
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},
{
"id": "mp-754052",
"created_at": "2022-09-04T14:40:32.812970Z",
"structure_string": "Li3 Fe4 S6\n1.0\n5.597283 3.216501 0.000000\n-5.597283 3.216501 0.000000\n0.000000 0.022179 6.213676\nLi Fe S\n3 4 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.648241 0.351759 0.000000 Li\n0.351759 0.648241 0.000000 Li\n0.664033 0.993073 0.612508 Fe\n0.993073 0.664033 0.612508 Fe\n0.335967 0.006927 0.387492 Fe\n0.006927 0.335967 0.387492 Fe\n0.686368 0.686368 0.762095 S\n0.331346 0.983021 0.743218 S\n0.983021 0.331346 0.743218 S\n0.668654 0.016979 0.256782 S\n0.016979 0.668654 0.256782 S\n0.313632 0.313632 0.237905 S\n",
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"volume": 223.73789923057348,
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"formula_full": "Li3 Fe4 S6",
"formula_reduced": "Li3(Fe2S3)2",
"formula_anonymous": "A3B4C6",
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"spacegroup": 12
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{
"id": "mp-754053",
"created_at": "2022-09-04T14:42:20.360582Z",
"structure_string": "Fe4 O4 F4\n1.0\n0.000049 4.683677 -0.000053\n-0.505215 -0.000070 5.710939\n5.076428 0.000049 0.344222\nFe O F\n4 4 4\ndirect\n0.025526 0.165628 0.219192 Fe\n0.974474 0.834372 0.780808 Fe\n0.474447 0.665649 0.219187 Fe\n0.525553 0.334351 0.780813 Fe\n0.225267 0.889490 0.081317 O\n0.274727 0.389487 0.081327 O\n0.725273 0.610513 0.918673 O\n0.774732 0.110510 0.918683 O\n0.765267 0.873276 0.424826 F\n0.734727 0.373268 0.424835 F\n0.265274 0.626732 0.575165 F\n0.234733 0.126724 0.575173 F\n",
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"spacegroup": 14
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{
"id": "mp-754054",
"created_at": "2022-09-04T14:41:22.677942Z",
"structure_string": "Li4 V2 Cr2 O8\n1.0\n1.483571 -2.568847 -0.000929\n-4.443960 -2.565559 -0.033642\n1.428767 0.821423 -9.779140\nLi V Cr O\n4 2 2 8\ndirect\n0.500003 0.499993 0.000028 Li\n0.500000 0.000007 0.499971 Li\n0.000002 0.000033 0.000016 Li\n0.000001 0.499966 0.499984 Li\n0.000000 0.250001 0.750000 V\n0.000000 0.750000 0.250000 V\n0.499991 0.250001 0.249999 Cr\n0.500000 0.750001 0.750002 Cr\n0.999556 0.126107 0.364630 O\n0.999558 0.625897 0.864521 O\n0.000445 0.373893 0.135370 O\n0.000445 0.874103 0.635479 O\n0.500311 0.881043 0.136015 O\n0.500371 0.381138 0.635972 O\n0.499688 0.618957 0.363985 O\n0.499631 0.118862 0.864028 O\n",
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"formula_full": "Li4 V2 Cr2 O8",
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"energy_uncorrected": -110.86103412,
"band_gap": 0.6742000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.322000Z",
"spacegroup": 10
},
{
"id": "mp-754055",
"created_at": "2022-09-04T14:46:20.280874Z",
"structure_string": "Cs2 Er2 O4\n1.0\n1.759911 -3.048256 0.000000\n1.759911 3.048256 0.000000\n0.000000 0.000000 13.697968\nCs Er O\n2 2 4\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.000000 0.000000 0.000000 Er\n0.000000 0.000000 0.500000 Er\n0.333333 0.666667 0.418465 O\n0.333333 0.666667 0.081535 O\n0.666667 0.333333 0.581535 O\n0.666667 0.333333 0.918465 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cs",
"Er",
"O"
],
"chemical_system": "Cs-Er-O",
"density": 7.505893373913949,
"density_atomic": 0.05443292860883965,
"volume": 146.96986189166455,
"volume_molar": 11.063414947367049,
"formula_full": "Cs2 Er2 O4",
"formula_reduced": "CsErO2",
"formula_anonymous": "ABC2",
"energy": -54.61202736,
"energy_per_atom": -6.82650342,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.86402736,
"band_gap": 2.8015000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.621000Z",
"spacegroup": 194
}
]
}