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{
"id": "mp-977389",
"created_at": "2022-09-04T14:43:03.322835Z",
"structure_string": "Ce1 Cu1 O3\n1.0\n3.832895 0.000000 0.000000\n0.000000 3.832895 0.000000\n0.000000 0.000000 3.832895\nCe Cu O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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{
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{
"id": "mp-1192304",
"created_at": "2022-09-04T14:43:02.348215Z",
"structure_string": "Na4 W4 O16\n1.0\n6.216994 0.000000 0.000000\n-1.448536 6.956797 0.000000\n-1.106178 -3.287327 8.110725\nNa W O\n4 4 16\ndirect\n0.234425 0.268071 0.697266 Na\n0.765575 0.731929 0.302734 Na\n0.752453 0.443377 0.578352 Na\n0.247547 0.556623 0.421648 Na\n0.720722 0.989607 0.733164 W\n0.279278 0.010393 0.266836 W\n0.738330 0.155458 0.145237 W\n0.261670 0.844542 0.854763 W\n0.827955 0.164638 0.637938 O\n0.172045 0.835362 0.362062 O\n0.590111 0.855706 0.913123 O\n0.409889 0.144294 0.086877 O\n0.415997 0.017048 0.734376 O\n0.584003 0.982952 0.265624 O\n0.170593 0.595510 0.689908 O\n0.829407 0.404490 0.310092 O\n0.012990 0.949853 0.814814 O\n0.987010 0.050147 0.185186 O\n0.806925 0.230059 0.971132 O\n0.193075 0.769941 0.028868 O\n0.644068 0.740438 0.562731 O\n0.355932 0.259562 0.437269 O\n0.599309 0.525066 0.831668 O\n0.400691 0.474934 0.168332 O\n",
"nsites": 24,
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"elements": [
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],
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"formula_full": "Na4 W4 O16",
"formula_reduced": "NaWO4",
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"spacegroup": 2
},
{
"id": "mp-30075",
"created_at": "2022-09-04T14:43:02.366332Z",
"structure_string": "Ti4 Fe1 S8\n1.0\n3.390958 5.569478 0.000000\n-3.390958 5.569478 0.000000\n0.000000 5.508527 5.837448\nTi Fe S\n4 1 8\ndirect\n0.739257 0.260743 0.500000 Ti\n0.260743 0.739257 0.500000 Ti\n0.739504 0.739504 0.006101 Ti\n0.260496 0.260496 0.993899 Ti\n0.000000 0.000000 0.000000 Fe\n0.441208 0.957654 0.834586 S\n0.042346 0.558792 0.165414 S\n0.558792 0.042346 0.165414 S\n0.957654 0.441208 0.834586 S\n0.550321 0.550321 0.665360 S\n0.449679 0.449679 0.334640 S\n0.036473 0.036473 0.676866 S\n0.963527 0.963527 0.323134 S\n",
"nsites": 13,
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"volume": 220.4905211855508,
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"formula_full": "Ti4 Fe1 S8",
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"formula_anonymous": "AB4C8",
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"updated_at": "2021-11-28T01:36:04.191000Z",
"spacegroup": 12
},
{
"id": "mp-1226275",
"created_at": "2022-09-04T14:43:02.382006Z",
"structure_string": "Cr8 B2\n1.0\n0.000000 3.678519 7.128633\n2.065564 0.000000 7.128633\n2.065564 3.678519 0.000000\nCr B\n8 2\ndirect\n0.665078 0.665078 0.834922 Cr\n0.834922 0.834922 0.665078 Cr\n0.085497 0.085497 0.914503 Cr\n0.914503 0.914503 0.085497 Cr\n0.419505 0.080495 0.419505 Cr\n0.343210 0.656790 0.343210 Cr\n0.080495 0.419505 0.080495 Cr\n0.656790 0.343210 0.656790 Cr\n0.374816 0.374816 0.125184 B\n0.125184 0.125184 0.374816 B\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.707634169704948,
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"volume": 108.32979262145867,
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"formula_full": "Cr8 B2",
"formula_reduced": "Cr4B",
"formula_anonymous": "AB4",
"energy": -89.78263634,
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"updated_at": "2021-11-28T01:36:08.045000Z",
"spacegroup": 22
},
{
"id": "mp-1106138",
"created_at": "2022-09-04T14:43:02.417753Z",
"structure_string": "Ce4 Al4 Pd8\n1.0\n5.937887 0.000000 0.000000\n0.000000 7.029209 0.000000\n0.000000 0.000000 7.571811\nCe Al Pd\n4 4 8\ndirect\n0.341053 0.750000 0.032583 Ce\n0.158947 0.750000 0.532583 Ce\n0.658947 0.250000 0.967417 Ce\n0.841053 0.250000 0.467417 Ce\n0.657364 0.750000 0.382815 Al\n0.842636 0.750000 0.882815 Al\n0.342636 0.250000 0.617185 Al\n0.157364 0.250000 0.117185 Al\n0.914549 0.549974 0.179369 Pd\n0.585451 0.950026 0.679369 Pd\n0.085451 0.049974 0.820631 Pd\n0.414549 0.450026 0.320631 Pd\n0.085451 0.450026 0.820631 Pd\n0.414549 0.049974 0.320631 Pd\n0.914549 0.950026 0.179369 Pd\n0.585451 0.549974 0.679369 Pd\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Al",
"Pd"
],
"chemical_system": "Al-Ce-Pd",
"density": 7.98515119401304,
"density_atomic": 0.05062695797213513,
"volume": 316.03715966513994,
"volume_molar": 11.89512663058792,
"formula_full": "Ce4 Al4 Pd8",
"formula_reduced": "CeAlPd2",
"formula_anonymous": "ABC2",
"energy": -93.41808319,
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"updated_at": "2021-11-28T01:36:00.231000Z",
"spacegroup": 62
},
{
"id": "mp-1224086",
"created_at": "2022-09-04T14:43:02.563620Z",
"structure_string": "K3 Fe4 O8\n1.0\n6.216471 0.000000 0.000000\n0.000000 6.216471 0.000000\n0.000000 0.000000 7.976284\nK Fe O\n3 4 8\ndirect\n0.000000 0.000000 0.500000 K\n0.500000 0.000000 0.207193 K\n0.000000 0.500000 0.792807 K\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.743098 Fe\n0.000000 0.500000 0.256902 Fe\n0.766936 0.500000 0.403753 O\n0.242668 0.000000 0.861551 O\n0.757332 0.000000 0.861551 O\n0.233064 0.500000 0.403753 O\n0.500000 0.233064 0.596247 O\n0.000000 0.757332 0.138449 O\n0.500000 0.766936 0.596247 O\n0.000000 0.242668 0.138449 O\n",
"nsites": 15,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-K-O",
"density": 2.5248054098536077,
"density_atomic": 0.04866344228595663,
"volume": 308.2396003113969,
"volume_molar": 12.375081739209145,
"formula_full": "K3 Fe4 O8",
"formula_reduced": "K3(FeO2)4",
"formula_anonymous": "A3B4C8",
"energy": -100.21859372,
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"spacegroup": 115
},
{
"id": "mp-1100715",
"created_at": "2022-09-04T14:43:02.590206Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.914931 0.000000 0.000000\n0.000000 9.816784 0.000000\n0.000000 1.739242 9.940024\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.249425 0.626334 Li\n0.500000 0.750575 0.373666 Li\n0.500000 0.244399 0.121123 Li\n0.000000 0.251673 0.375979 Li\n0.000000 0.757647 0.115298 Li\n0.000000 0.242353 0.884702 Li\n0.500000 0.755601 0.878877 Li\n0.000000 0.748327 0.624021 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.997013 0.754864 Mn\n0.000000 0.002987 0.245136 Mn\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.501688 0.249551 Co\n0.500000 0.498312 0.750449 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.110031 0.801462 O\n0.500000 0.616115 0.560355 O\n0.500000 0.106190 0.319287 O\n0.000000 0.105678 0.561724 O\n0.000000 0.617335 0.311000 O\n0.000000 0.117932 0.081732 O\n0.500000 0.616256 0.060430 O\n0.000000 0.613096 0.809334 O\n0.500000 0.383885 0.439645 O\n0.500000 0.889969 0.198538 O\n0.500000 0.383744 0.939570 O\n0.000000 0.386904 0.190666 O\n0.000000 0.882068 0.918268 O\n0.000000 0.382665 0.689000 O\n0.500000 0.893810 0.680713 O\n0.000000 0.894322 0.438276 O\n",
"nsites": 32,
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"formula_full": "Li9 Mn2 Co5 O16",
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"energy": -209.64950704,
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{
"id": "mp-1233577",
"created_at": "2022-09-04T14:43:02.615567Z",
"structure_string": "Sm4 Mg1 H4 O8\n1.0\n5.779306 0.000105 0.000000\n0.002817 11.617783 0.000000\n0.000000 0.000000 3.696420\nSm Mg H O\n4 1 4 8\ndirect\n0.077486 0.809169 0.250000 Sm\n0.410748 0.337289 0.250000 Sm\n0.570553 0.630889 0.750000 Sm\n0.933863 0.177081 0.750000 Sm\n0.515187 0.038753 0.250000 Mg\n0.190376 0.557717 0.250000 H\n0.135383 0.050333 0.250000 H\n0.790318 0.950984 0.750000 H\n0.838280 0.412336 0.750000 H\n0.197178 0.129573 0.250000 O\n0.178056 0.325861 0.750000 O\n0.250063 0.738446 0.750000 O\n0.354563 0.538486 0.250000 O\n0.668312 0.417700 0.750000 O\n0.695327 0.193077 0.250000 O\n0.779355 0.688078 0.250000 O\n0.964950 0.956612 0.750000 O\n",
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"formula_full": "Sm4 Mg1 H4 O8",
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"formula_anonymous": "AB4C4D8",
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{
"id": "mp-1027547",
"created_at": "2022-09-04T14:43:02.747793Z",
"structure_string": "Te2 Mo4 Se4 S2\n1.0\n1.672495 -2.896847 0.000000\n1.672495 2.896847 0.000000\n0.000000 0.000000 38.033783\nTe Mo Se S\n2 4 4 2\ndirect\n0.333333 0.666667 0.707431 Te\n0.333333 0.666667 0.607711 Te\n0.333333 0.666667 0.093925 Mo\n0.333333 0.666667 0.469631 Mo\n0.666667 0.333333 0.281805 Mo\n0.666667 0.333333 0.657596 Mo\n0.333333 0.666667 0.325645 Se\n0.666667 0.333333 0.425762 Se\n0.666667 0.333333 0.513490 Se\n0.333333 0.666667 0.237906 Se\n0.666667 0.333333 0.054051 S\n0.666667 0.333333 0.133794 S\n",
"nsites": 12,
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"volume": 368.54447607896054,
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"formula_full": "Te2 Mo4 Se4 S2",
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{
"id": "mp-21164",
"created_at": "2022-09-04T14:43:02.925792Z",
"structure_string": "Sr4 Ge4 Pt4\n1.0\n6.692063 0.000000 0.000000\n0.000000 6.692063 0.000000\n0.000000 0.000000 6.692063\nSr Ge Pt\n4 4 4\ndirect\n0.135841 0.135841 0.135841 Sr\n0.364159 0.864159 0.635841 Sr\n0.635841 0.364159 0.864159 Sr\n0.864159 0.635841 0.364159 Sr\n0.165478 0.334522 0.665478 Ge\n0.334522 0.665478 0.165478 Ge\n0.665478 0.165478 0.334522 Ge\n0.834522 0.834522 0.834522 Ge\n0.582605 0.917395 0.082605 Pt\n0.917395 0.082605 0.582605 Pt\n0.082605 0.582605 0.917395 Pt\n0.417395 0.417395 0.417395 Pt\n",
"nsites": 12,
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{
"id": "mp-20578",
"created_at": "2022-09-04T14:43:02.348277Z",
"structure_string": "Eu2 B8 Ir8\n1.0\n7.699602 0.000000 0.000000\n0.000000 7.699602 0.000000\n0.000000 0.000000 3.980751\nEu B Ir\n2 8 8\ndirect\n0.000000 0.000000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.657912 0.778783 0.608354 B\n0.157912 0.278783 0.891646 B\n0.278783 0.842088 0.108354 B\n0.721217 0.157912 0.108354 B\n0.342088 0.221217 0.608354 B\n0.842088 0.721217 0.891646 B\n0.221217 0.657912 0.391646 B\n0.778783 0.342088 0.391646 B\n0.344337 0.110733 0.107532 Ir\n0.655663 0.889267 0.107532 Ir\n0.610733 0.155663 0.607532 Ir\n0.110733 0.655663 0.892468 Ir\n0.155663 0.389267 0.392468 Ir\n0.844337 0.610733 0.392468 Ir\n0.889267 0.344337 0.892468 Ir\n0.389267 0.844337 0.607532 Ir\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Eu",
"B",
"Ir"
],
"chemical_system": "B-Eu-Ir",
"density": 13.5671553690128,
"density_atomic": 0.07627301938425786,
"volume": 235.99432860153766,
"volume_molar": 7.895505918889743,
"formula_full": "Eu2 B8 Ir8",
"formula_reduced": "Eu(BIr)4",
"formula_anonymous": "AB4C4",
"energy": -153.90112296,
"energy_per_atom": -8.550062386666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.90112296,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.8739262,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.458000Z",
"spacegroup": 86
}
]
}