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{
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{
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{
"id": "mp-1080328",
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"structure_string": "Ce2 Se4\n1.0\n4.395481 0.000000 0.000000\n0.000000 6.469704 0.000000\n0.000000 0.000000 6.648810\nCe Se\n2 4\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.500000 0.758232 0.143293 Se\n0.500000 0.241768 0.856707 Se\n0.000000 0.258232 0.356707 Se\n0.000000 0.741768 0.643293 Se\n",
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{
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{
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"structure_string": "Tb2 Ti2 Ge2\n1.0\n4.088611 0.000000 0.000000\n0.000000 4.088611 0.000000\n0.000000 0.000000 7.701178\nTb Ti Ge\n2 2 2\ndirect\n0.000000 0.500000 0.344004 Tb\n0.500000 0.000000 0.655996 Tb\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.240960 Ge\n0.000000 0.500000 0.759040 Ge\n",
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{
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"structure_string": "Ba2 Zn1 Mo1 O6\n1.0\n0.000000 4.120398 4.120398\n4.120398 0.000000 4.120398\n4.120398 4.120398 0.000000\nBa Zn Mo O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Mo\n0.762376 0.237624 0.237624 O\n0.237624 0.762376 0.762376 O\n0.237624 0.762376 0.237624 O\n0.762376 0.237624 0.762376 O\n0.237624 0.237624 0.762376 O\n0.762376 0.762376 0.237624 O\n",
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{
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"structure_string": "Li4 Mn8 B8 O24\n1.0\n9.047866 0.000000 0.000000\n0.000000 5.323131 0.000000\n0.000000 0.354152 10.356518\nLi Mn B O\n4 8 8 24\ndirect\n0.997049 0.133838 0.916840 Li\n0.518253 0.370118 0.666663 Li\n0.481747 0.370118 0.166663 Li\n0.002951 0.133838 0.416840 Li\n0.805388 0.649420 0.874404 Mn\n0.852041 0.347598 0.623978 Mn\n0.697014 0.857745 0.131635 Mn\n0.654207 0.154437 0.387701 Mn\n0.302986 0.857745 0.631635 Mn\n0.345793 0.154437 0.887701 Mn\n0.194612 0.649420 0.374404 Mn\n0.147959 0.347598 0.123978 Mn\n0.851632 0.658671 0.370786 B\n0.648831 0.846198 0.636998 B\n0.812350 0.320770 0.118228 B\n0.686846 0.175960 0.873404 B\n0.351169 0.846198 0.136998 B\n0.148368 0.658671 0.870786 B\n0.313154 0.175960 0.373404 B\n0.187650 0.320770 0.618228 B\n0.981479 0.782284 0.382140 O\n0.771869 0.710258 0.689967 O\n0.802029 0.568169 0.068553 O\n0.939213 0.190814 0.110369 O\n0.833513 0.408840 0.415020 O\n0.698682 0.939250 0.935714 O\n0.727781 0.789153 0.316932 O\n0.822492 0.292453 0.838051 O\n0.517696 0.727604 0.627601 O\n0.680499 0.213588 0.166010 O\n0.670837 0.095338 0.593378 O\n0.482304 0.727604 0.127601 O\n0.556682 0.288169 0.851584 O\n0.301318 0.939250 0.435714 O\n0.272219 0.789153 0.816932 O\n0.443318 0.288169 0.351584 O\n0.228131 0.710258 0.189967 O\n0.319501 0.213588 0.666010 O\n0.329163 0.095338 0.093378 O\n0.197971 0.568169 0.568553 O\n0.018521 0.782284 0.882140 O\n0.166487 0.408840 0.915020 O\n0.177508 0.292453 0.338051 O\n0.060787 0.190814 0.610369 O\n",
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{
"id": "mp-582081",
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"structure_string": "Cs24 Nd8 Cl48\n1.0\n8.395298 0.000000 0.000000\n0.000000 13.579095 0.000000\n0.000000 0.000000 27.099912\nCs Nd Cl\n24 8 48\ndirect\n0.182717 0.755607 0.837342 Cs\n0.260628 0.085628 0.550292 Cs\n0.739372 0.914372 0.050292 Cs\n0.817283 0.255607 0.662658 Cs\n0.739372 0.585628 0.949708 Cs\n0.739372 0.914372 0.449708 Cs\n0.309448 0.409293 0.653182 Cs\n0.690552 0.909293 0.653182 Cs\n0.260628 0.414372 0.449708 Cs\n0.817283 0.244393 0.337342 Cs\n0.260628 0.414372 0.050292 Cs\n0.690552 0.590707 0.153182 Cs\n0.690552 0.909293 0.846818 Cs\n0.309448 0.409293 0.846818 Cs\n0.309448 0.090707 0.153182 Cs\n0.309448 0.090707 0.346818 Cs\n0.182717 0.744393 0.337342 Cs\n0.690552 0.590707 0.346818 Cs\n0.739372 0.585628 0.550292 Cs\n0.817283 0.255607 0.837342 Cs\n0.817283 0.244393 0.162658 Cs\n0.260628 0.085628 0.949708 Cs\n0.182717 0.755607 0.662658 Cs\n0.182717 0.744393 0.162658 Cs\n0.258624 0.082240 0.750000 Nd\n0.741376 0.582240 0.750000 Nd\n0.787905 0.250000 0.000000 Nd\n0.212095 0.750000 0.000000 Nd\n0.741376 0.917760 0.250000 Nd\n0.258624 0.417760 0.250000 Nd\n0.787905 0.250000 0.500000 Nd\n0.212095 0.750000 0.500000 Nd\n0.457466 0.363451 0.326501 Cl\n0.032739 0.319966 0.941478 Cl\n0.436958 0.840158 0.558691 Cl\n0.776861 0.415606 0.443083 Cl\n0.776861 0.084394 0.556917 Cl\n0.223139 0.584394 0.943083 Cl\n0.563042 0.340158 0.941309 Cl\n0.457466 0.136549 0.826501 Cl\n0.436958 0.659842 0.058691 Cl\n0.948466 0.525664 0.823313 Cl\n0.599579 0.398459 0.750000 Cl\n0.032739 0.319966 0.558522 Cl\n0.032739 0.180034 0.058522 Cl\n0.223139 0.584394 0.556917 Cl\n0.032739 0.180034 0.441478 Cl\n0.563042 0.159842 0.058691 Cl\n0.542534 0.636549 0.826501 Cl\n0.542534 0.863451 0.326501 Cl\n0.563042 0.340158 0.558691 Cl\n0.125143 0.268663 0.750000 Cl\n0.967261 0.680034 0.058522 Cl\n0.436958 0.659842 0.441309 Cl\n0.776861 0.084394 0.943083 Cl\n0.599579 0.101541 0.250000 Cl\n0.051534 0.025664 0.676687 Cl\n0.563042 0.159842 0.441309 Cl\n0.967261 0.680034 0.441478 Cl\n0.948466 0.974336 0.323313 Cl\n0.223139 0.915606 0.056917 Cl\n0.051534 0.474336 0.176687 Cl\n0.400421 0.898459 0.750000 Cl\n0.967261 0.819966 0.941478 Cl\n0.457466 0.363451 0.173499 Cl\n0.125143 0.231337 0.250000 Cl\n0.967261 0.819966 0.558522 Cl\n0.051534 0.474336 0.323313 Cl\n0.948466 0.525664 0.676687 Cl\n0.776861 0.415606 0.056917 Cl\n0.874857 0.731337 0.250000 Cl\n0.457466 0.136549 0.673499 Cl\n0.874857 0.768663 0.750000 Cl\n0.223139 0.915606 0.443083 Cl\n0.542534 0.863451 0.173499 Cl\n0.051534 0.025664 0.823313 Cl\n0.436958 0.840158 0.941309 Cl\n0.400421 0.601541 0.250000 Cl\n0.948466 0.974336 0.176687 Cl\n0.542534 0.636549 0.673499 Cl\n",
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"density": 3.2493769432170003,
"density_atomic": 0.025894955153105446,
"volume": 3089.404848434581,
"volume_molar": 23.256038577374387,
"formula_full": "Cs24 Nd8 Cl48",
"formula_reduced": "Cs3NdCl6",
"formula_anonymous": "AB3C6",
"energy": -349.60420744,
"energy_per_atom": -4.370052593,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.13220744,
"band_gap": 4.9486,
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"is_magnetic": false,
"total_magnetization": 3.77e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.941000Z",
"spacegroup": 57
},
{
"id": "mp-1212275",
"created_at": "2022-09-04T14:47:06.369320Z",
"structure_string": "Ho10 Cu2 Pb6\n1.0\n4.563013 -7.903370 0.000000\n4.563013 7.903370 0.000000\n0.000000 0.000000 6.731097\nHo Cu Pb\n10 2 6\ndirect\n0.250939 0.000000 0.750000 Ho\n0.749061 0.000000 0.250000 Ho\n0.000000 0.250939 0.750000 Ho\n0.000000 0.749061 0.250000 Ho\n0.749061 0.749061 0.750000 Ho\n0.250939 0.250939 0.250000 Ho\n0.333333 0.666667 0.500000 Ho\n0.666667 0.333333 0.500000 Ho\n0.666667 0.333333 0.000000 Ho\n0.333333 0.666667 0.000000 Ho\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.604959 0.000000 0.750000 Pb\n0.395041 0.000000 0.250000 Pb\n0.000000 0.604959 0.750000 Pb\n0.000000 0.395041 0.250000 Pb\n0.395041 0.395041 0.750000 Pb\n0.604959 0.604959 0.250000 Pb\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ho",
"Cu",
"Pb"
],
"chemical_system": "Cu-Ho-Pb",
"density": 10.328041131536738,
"density_atomic": 0.03707598007945572,
"volume": 485.4895261413206,
"volume_molar": 16.242701466270734,
"formula_full": "Ho10 Cu2 Pb6",
"formula_reduced": "Ho5CuPb3",
"formula_anonymous": "AB3C5",
"energy": -84.92910699,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -84.92910699,
"band_gap": 0.0,
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"total_magnetization": 0.0473869,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.744000Z",
"spacegroup": 193
}
]
}