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{
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{
"id": "mp-18484",
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"structure_string": "La6 Mn2 Fe2 S14\n1.0\n5.128966 -8.883630 0.000000\n5.128966 8.883630 0.000000\n0.000000 0.000000 6.039642\nLa Mn Fe S\n6 2 2 14\ndirect\n0.623960 0.859518 0.740752 La\n0.764442 0.623960 0.240752 La\n0.859518 0.235558 0.240752 La\n0.140482 0.764442 0.740752 La\n0.235558 0.376040 0.740752 La\n0.376040 0.140482 0.240752 La\n0.000000 0.000000 0.516760 Mn\n0.000000 0.000000 0.016760 Mn\n0.666667 0.333333 0.655574 Fe\n0.333333 0.666667 0.155574 Fe\n0.666667 0.333333 0.026120 S\n0.333333 0.666667 0.526120 S\n0.482226 0.582886 0.014142 S\n0.899340 0.482226 0.514142 S\n0.582886 0.100660 0.514142 S\n0.417114 0.899340 0.014142 S\n0.100660 0.517774 0.014142 S\n0.517774 0.417114 0.514142 S\n0.765761 0.911765 0.278954 S\n0.853996 0.765761 0.778954 S\n0.234239 0.088235 0.778954 S\n0.146004 0.234239 0.278954 S\n0.088235 0.853996 0.278954 S\n0.911765 0.146004 0.778954 S\n",
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{
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"created_at": "2022-09-04T14:39:21.764422Z",
"structure_string": "K3 As1 Cl6\n1.0\n0.000000 5.474604 5.474604\n5.474604 0.000000 5.474604\n5.474604 5.474604 0.000000\nK As Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 As\n0.771275 0.228725 0.228725 Cl\n0.228725 0.228725 0.771275 Cl\n0.228725 0.771275 0.771275 Cl\n0.228725 0.771275 0.228725 Cl\n0.771275 0.228725 0.771275 Cl\n0.771275 0.771275 0.228725 Cl\n",
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{
"id": "mp-768851",
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"structure_string": "Li8 Al2 Cr6 O16\n1.0\n1.465962 0.846934 4.820618\n5.866106 0.001780 -0.001002\n-2.929969 10.156808 0.000525\nLi Al Cr O\n8 2 6 16\ndirect\n0.999982 0.124986 0.749787 Li\n0.999685 0.999914 0.001063 Li\n0.000591 0.248550 0.498847 Li\n0.999970 0.375023 0.250004 Li\n0.000046 0.624994 0.750202 Li\n0.999394 0.501437 0.001145 Li\n0.000315 0.750091 0.498930 Li\n0.999981 0.875011 0.250011 Li\n0.500235 0.812711 0.373200 Al\n0.499742 0.937285 0.126801 Al\n0.499872 0.062341 0.877132 Cr\n0.499807 0.185751 0.623594 Cr\n0.499665 0.310319 0.373266 Cr\n0.500226 0.564243 0.876405 Cr\n0.500261 0.439695 0.126744 Cr\n0.500174 0.687646 0.622869 Cr\n0.283033 0.073947 0.306704 O\n0.720240 0.028789 0.436139 O\n0.272882 0.336973 0.811083 O\n0.727353 0.288654 0.940499 O\n0.720136 0.154086 0.186738 O\n0.278085 0.204197 0.065186 O\n0.272655 0.461381 0.559517 O\n0.727177 0.413006 0.688911 O\n0.279774 0.595945 0.313270 O\n0.721875 0.545778 0.434803 O\n0.272809 0.837040 0.810062 O\n0.721523 0.792767 0.947709 O\n0.279773 0.721220 0.063852 O\n0.278542 0.957226 0.552288 O\n0.716934 0.676044 0.193307 O\n0.727266 0.912950 0.689932 O\n",
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"formula_full": "Li8 Al2 Cr6 O16",
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{
"id": "mp-1516290",
"created_at": "2022-09-04T14:39:21.790569Z",
"structure_string": "Sr2 Nb1 Cu1 O6\n1.0\n-0.000000 -3.996351 -3.996351\n3.996351 0.000000 -3.996351\n3.996351 -3.996351 0.000000\nSr Nb Cu O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Nb\n-0.000000 0.000000 0.000000 Cu\n0.749744 0.250256 0.250256 O\n0.250256 0.749744 0.749744 O\n0.749744 0.250256 0.749744 O\n0.250256 0.749744 0.250256 O\n0.749744 0.749744 0.250256 O\n0.250256 0.250256 0.749744 O\n",
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{
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"structure_string": "Dy4 Fe2 Sb2 O14\n1.0\n-3.624850 3.682218 5.148305\n3.624850 -3.682218 5.148305\n3.624850 3.682218 -5.148305\nDy Fe Sb O\n4 2 2 14\ndirect\n0.000000 0.000000 0.500000 Dy\n0.000000 0.500000 0.000000 Dy\n0.000000 0.000000 0.000000 Dy\n0.500000 0.000000 0.500000 Dy\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.409646 0.159646 0.250000 O\n0.829859 0.579859 0.250000 O\n0.409008 0.578719 0.240076 O\n0.838643 0.168933 0.259924 O\n0.409008 0.168933 0.830290 O\n0.838643 0.578719 0.669710 O\n0.590354 0.840354 0.750000 O\n0.170141 0.420141 0.750000 O\n0.590992 0.421281 0.759924 O\n0.161357 0.831067 0.740076 O\n0.590992 0.831067 0.169710 O\n0.161357 0.421281 0.330290 O\n0.123241 0.873241 0.250000 O\n0.876759 0.126759 0.750000 O\n",
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{
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"structure_string": "La10 C4 Cl18\n1.0\n8.704042 0.000000 0.000000\n4.197459 7.683524 0.000000\n0.907168 0.700972 11.972880\nLa C Cl\n10 4 18\ndirect\n0.873555 0.731898 0.729566 La\n0.126445 0.268102 0.270434 La\n0.206201 0.680616 0.492677 La\n0.388760 0.401869 0.781897 La\n0.793799 0.319384 0.507323 La\n0.895856 0.297319 0.993170 La\n0.611240 0.598131 0.218103 La\n0.767425 0.081368 0.256657 La\n0.232575 0.918632 0.743343 La\n0.104144 0.702681 0.006830 La\n0.856116 0.305092 0.188049 C\n0.826442 0.314737 0.310882 C\n0.173558 0.685263 0.689118 C\n0.143884 0.694908 0.811951 C\n0.487901 0.986617 0.230441 Cl\n0.512099 0.013383 0.769559 Cl\n0.779501 0.040295 0.020851 Cl\n0.541117 0.676840 0.449630 Cl\n0.458883 0.323160 0.550370 Cl\n0.220499 0.959705 0.979149 Cl\n0.391376 0.417091 0.274766 Cl\n0.080574 0.337454 0.768689 Cl\n0.173298 0.053037 0.506039 Cl\n0.500000 0.500000 0.000000 Cl\n0.840633 0.128007 0.743524 Cl\n0.159367 0.871993 0.256476 Cl\n0.826702 0.946963 0.493961 Cl\n0.608624 0.582909 0.725234 Cl\n0.784148 0.669129 0.969071 Cl\n0.000000 0.500000 0.500000 Cl\n0.919426 0.662546 0.231311 Cl\n0.215852 0.330871 0.030929 Cl\n",
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{
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{
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"id": "mp-1176634",
"created_at": "2022-09-04T14:40:39.287468Z",
"structure_string": "Li2 Mn2 F6\n1.0\n2.731004 -5.396975 0.000000\n2.731004 5.396975 0.000000\n0.000000 0.000000 5.477723\nLi Mn F\n2 2 6\ndirect\n0.563353 0.436647 0.989462 Li\n0.436647 0.563353 0.489462 Li\n0.912276 0.087724 0.990109 Mn\n0.087724 0.912276 0.490109 Mn\n0.750747 0.751942 0.738981 F\n0.731565 0.268435 0.976968 F\n0.751942 0.750747 0.238981 F\n0.248058 0.249253 0.738981 F\n0.268435 0.731565 0.476968 F\n0.249253 0.248058 0.238981 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.4449168562404555,
"density_atomic": 0.061929445990674924,
"volume": 161.47407489331906,
"volume_molar": 9.724196080983491,
"formula_full": "Li2 Mn2 F6",
"formula_reduced": "LiMnF3",
"formula_anonymous": "ABC3",
"energy": -63.214106740000005,
"energy_per_atom": -6.321410674000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.10610674,
"band_gap": 3.8619,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.999847,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.196000Z",
"spacegroup": 36
},
{
"id": "mp-1187641",
"created_at": "2022-09-04T14:40:39.289768Z",
"structure_string": "Yb1 Eu1 Tl2\n1.0\n0.000000 3.950453 3.950453\n3.950453 0.000000 3.950453\n3.950453 3.950453 0.000000\nYb Eu Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Eu\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"Eu",
"Tl"
],
"chemical_system": "Eu-Tl-Yb",
"density": 9.881860325290267,
"density_atomic": 0.03244063137450465,
"volume": 123.30216245863922,
"volume_molar": 18.563574458457826,
"formula_full": "Yb1 Eu1 Tl2",
"formula_reduced": "YbEuTl2",
"formula_anonymous": "ABC2",
"energy": -18.38751872,
"energy_per_atom": -4.59687968,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.38751872,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0047213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.777000Z",
"spacegroup": 225
}
]
}