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{
"id": "mp-1026828",
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{
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},
{
"id": "mp-1026427",
"created_at": "2022-09-04T14:41:20.672140Z",
"structure_string": "Hf1 Mg14 B1\n1.0\n6.262873 0.000000 -0.000000\n-3.131437 5.423807 -0.000000\n0.000000 -0.000000 9.971249\nHf Mg B\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Hf\n0.161179 0.830589 0.125000 Mg\n0.175869 0.837934 0.625000 Mg\n0.669411 0.338821 0.125000 Mg\n0.662066 0.324131 0.625000 Mg\n0.669411 0.830589 0.125000 Mg\n0.662066 0.837934 0.625000 Mg\n0.325078 0.174922 0.365437 Mg\n0.325078 0.174922 0.884563 Mg\n0.325078 0.650158 0.365437 Mg\n0.325078 0.650158 0.884563 Mg\n0.849842 0.174922 0.365437 Mg\n0.849842 0.174922 0.884563 Mg\n0.833333 0.666667 0.383507 Mg\n0.833333 0.666667 0.866493 Mg\n0.166667 0.333333 0.125000 B\n",
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{
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{
"id": "mp-4962",
"created_at": "2022-09-04T14:41:09.302196Z",
"structure_string": "Co2 Sb2 S2\n1.0\n3.644259 0.000000 0.000000\n0.000000 4.854810 0.000000\n0.000000 0.000000 5.841456\nCo Sb S\n2 2 2\ndirect\n0.000000 0.283193 0.999119 Co\n0.500000 0.716807 0.499119 Co\n0.000000 0.035012 0.371992 Sb\n0.500000 0.964988 0.871992 Sb\n0.500000 0.540736 0.136589 S\n0.000000 0.459264 0.636589 S\n",
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{
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{
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{
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"structure_string": "Li28 Mn4 O20 F4\n1.0\n5.498230 0.069398 0.348705\n2.229078 2.362178 9.281290\n0.207721 -9.971091 0.629141\nLi Mn O F\n28 4 20 4\ndirect\n0.502585 0.370907 0.010578 Li\n0.752321 0.871069 0.260548 Li\n0.002560 0.370900 0.510573 Li\n0.252288 0.871071 0.760535 Li\n0.590757 0.055282 0.856974 Li\n0.840712 0.555375 0.107173 Li\n0.090715 0.055256 0.356976 Li\n0.340710 0.555364 0.607232 Li\n0.725724 0.246988 0.773930 Li\n0.975913 0.746988 0.024039 Li\n0.225759 0.247051 0.273900 Li\n0.475873 0.746995 0.524021 Li\n0.100360 0.230077 0.977772 Li\n0.350195 0.730073 0.227536 Li\n0.600397 0.230027 0.477837 Li\n0.850074 0.730057 0.727473 Li\n0.133479 0.468198 0.904779 Li\n0.383328 0.968020 0.154362 Li\n0.633400 0.468208 0.404789 Li\n0.883278 0.968057 0.654358 Li\n0.224861 0.116215 0.723043 Li\n0.474835 0.616191 0.973107 Li\n0.724884 0.116210 0.223037 Li\n0.974828 0.616181 0.473096 Li\n0.325610 0.346800 0.693549 Li\n0.575959 0.846645 0.943222 Li\n0.825597 0.346818 0.193530 Li\n0.075901 0.846629 0.443258 Li\n0.267336 0.485478 0.249608 Mn\n0.517375 0.985298 0.499171 Mn\n0.767270 0.485310 0.749560 Mn\n0.017199 0.985246 0.999186 Mn\n0.273469 0.031445 0.896787 O\n0.522988 0.531527 0.146399 O\n0.773496 0.031444 0.396743 O\n0.022943 0.531287 0.646483 O\n0.560392 0.118309 0.665607 O\n0.811052 0.618133 0.916011 O\n0.060414 0.118304 0.165597 O\n0.311058 0.618220 0.415918 O\n0.014603 0.321387 0.783642 O\n0.265081 0.820983 0.032744 O\n0.514703 0.321655 0.283637 O\n0.765064 0.820918 0.532751 O\n0.158287 0.397909 0.081836 O\n0.407362 0.897947 0.331645 O\n0.658114 0.397726 0.581921 O\n0.907266 0.897982 0.831630 O\n0.487929 0.444260 0.840584 O\n0.738398 0.944172 0.090300 O\n0.988020 0.444304 0.340528 O\n0.238418 0.944215 0.590263 O\n0.752200 0.188376 0.958165 F\n0.001234 0.689275 0.208030 F\n0.252108 0.188390 0.458158 F\n0.501263 0.689226 0.708024 F\n",
"nsites": 56,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.6421649694294667,
"density_atomic": 0.10999425147214158,
"volume": 509.1175152383596,
"volume_molar": 5.474959535976513,
"formula_full": "Li28 Mn4 O20 F4",
"formula_reduced": "Li7MnO5F",
"formula_anonymous": "ABC5D7",
"energy": -318.44267858,
"energy_per_atom": -5.686476403214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -296.18267858,
"band_gap": 1.2879,
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"is_magnetic": true,
"total_magnetization": 2.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.589000Z",
"spacegroup": 1
},
{
"id": "mp-1228310",
"created_at": "2022-09-04T14:43:20.285192Z",
"structure_string": "Ba2 Tb1 Nb1 O6\n1.0\n0.000000 4.290849 4.290849\n4.290849 0.000000 4.290849\n4.290849 4.290849 0.000000\nBa Tb Nb O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Nb\n0.236238 0.763762 0.763762 O\n0.763762 0.236238 0.236238 O\n0.763762 0.763762 0.236238 O\n0.236238 0.236238 0.763762 O\n0.763762 0.236238 0.763762 O\n0.236238 0.763762 0.236238 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Tb",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O-Tb",
"density": 6.54208670574249,
"density_atomic": 0.06329075988048181,
"volume": 158.00094704004164,
"volume_molar": 9.515039432884361,
"formula_full": "Ba2 Tb1 Nb1 O6",
"formula_reduced": "Ba2TbNbO6",
"formula_anonymous": "ABC2D6",
"energy": -82.74320138,
"energy_per_atom": -8.274320138,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -78.62120138,
"band_gap": 2.8523000000000005,
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"total_magnetization": 2.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.303000Z",
"spacegroup": 225
},
{
"id": "mp-757314",
"created_at": "2022-09-04T14:42:58.734404Z",
"structure_string": "Li4 Cr4 P4 O16\n1.0\n0.000003 0.000002 5.120726\n9.248749 -0.000020 0.000005\n-0.000014 6.445721 0.000003\nLi Cr P O\n4 4 4 16\ndirect\n0.000005 0.000007 0.000001 Li\n0.000006 0.000008 0.499997 Li\n0.499990 0.500005 0.000002 Li\n0.499992 0.500005 0.499997 Li\n0.949700 0.361937 0.249999 Cr\n0.550272 0.861937 0.250004 Cr\n0.449606 0.137989 0.750005 Cr\n0.050436 0.637997 0.749998 Cr\n0.463392 0.188395 0.249999 P\n0.963415 0.311614 0.749997 P\n0.036604 0.688395 0.249999 P\n0.536586 0.811614 0.750000 P\n0.763658 0.159585 0.250004 O\n0.263688 0.340430 0.749999 O\n0.736343 0.659585 0.250002 O\n0.236317 0.840433 0.750002 O\n0.902860 0.146447 0.750000 O\n0.402814 0.353567 0.250004 O\n0.597148 0.646445 0.749996 O\n0.097181 0.853566 0.250000 O\n0.340369 0.114213 0.056841 O\n0.340369 0.114212 0.443157 O\n0.840405 0.385796 0.943169 O\n0.840404 0.385796 0.556829 O\n0.159633 0.614215 0.056840 O\n0.159633 0.614212 0.443157 O\n0.659588 0.885799 0.556831 O\n0.659588 0.885797 0.943170 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.348771787358231,
"density_atomic": 0.09172167907499512,
"volume": 305.2713413271266,
"volume_molar": 6.565667812378434,
"formula_full": "Li4 Cr4 P4 O16",
"formula_reduced": "LiCrPO4",
"formula_anonymous": "ABCD4",
"energy": -216.86307095,
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"updated_at": "2021-11-28T01:35:58.342000Z",
"spacegroup": 62
}
]
}