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{
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"formula_full": "Sr3 Ca5 Mn7 Fe1 O24",
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{
"id": "mp-1078453",
"created_at": "2022-09-04T14:43:10.002169Z",
"structure_string": "Ba2 Al2 Ge2 F2\n1.0\n4.285842 0.000000 0.000000\n0.000000 4.285842 0.000000\n0.000000 0.000000 9.921612\nBa Al Ge F\n2 2 2 2\ndirect\n0.000000 0.500000 0.840443 Ba\n0.500000 0.000000 0.159557 Ba\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.343795 Ge\n0.500000 0.000000 0.656205 Ge\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.000000 F\n",
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"density_atomic": 0.04389706003467689,
"volume": 182.244551085661,
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"formula_full": "Ba2 Al2 Ge2 F2",
"formula_reduced": "BaAlGeF",
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},
{
"id": "mp-1079727",
"created_at": "2022-09-04T14:43:10.015026Z",
"structure_string": "Lu3 Sn3 Pt3\n1.0\n3.745090 -6.486685 0.000000\n3.745090 6.486685 0.000000\n0.000000 0.000000 3.931672\nLu Sn Pt\n3 3 3\ndirect\n0.401372 0.401372 0.500000 Lu\n0.598628 0.000000 0.500000 Lu\n0.000000 0.598628 0.500000 Lu\n0.737981 0.737981 0.000000 Sn\n0.262019 0.000000 0.000000 Sn\n0.000000 0.262019 0.000000 Sn\n0.666667 0.333333 0.000000 Pt\n0.333333 0.666667 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n",
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{
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"volume": 93.17598613928126,
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"formula_full": "Li2 Ac1 Al1",
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{
"id": "mp-1209220",
"created_at": "2022-09-04T14:43:10.018238Z",
"structure_string": "Rb1 Fe1 S2 O8\n1.0\n2.457973 -4.257333 0.000000\n2.457973 4.257333 0.000000\n0.000000 0.000000 8.590318\nRb Fe S O\n1 1 2 8\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Fe\n0.333333 0.666667 0.204264 S\n0.666667 0.333333 0.795736 S\n0.089819 0.349972 0.147412 O\n0.650028 0.739848 0.147412 O\n0.349972 0.089819 0.852588 O\n0.260152 0.910181 0.147412 O\n0.739848 0.650028 0.852588 O\n0.910181 0.260152 0.852588 O\n0.333333 0.666667 0.375111 O\n0.666667 0.333333 0.624889 O\n",
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"elements": [
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"density_atomic": 0.06674631292508812,
"volume": 179.7852117085186,
"volume_molar": 9.022432095625826,
"formula_full": "Rb1 Fe1 S2 O8",
"formula_reduced": "RbFe(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -80.80876395,
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{
"id": "mp-1215729",
"created_at": "2022-09-04T14:43:10.020473Z",
"structure_string": "Zn1 Ni9 Ge2\n1.0\n-1.824117 1.824117 10.223505\n1.824117 -1.824117 10.223505\n1.824117 1.824117 -10.223505\nZn Ni Ge\n1 9 2\ndirect\n0.500000 0.500000 0.000000 Zn\n0.584102 0.084102 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.915898 0.415898 0.500000 Ni\n0.084102 0.584102 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.415898 0.915898 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.665833 0.665833 0.000000 Ni\n0.334167 0.334167 0.000000 Ni\n0.167393 0.167393 0.000000 Ge\n0.832607 0.832607 0.000000 Ge\n",
"nsites": 12,
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"elements": [
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"spacegroup": 139
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{
"id": "mp-1178232",
"created_at": "2022-09-04T14:43:10.359451Z",
"structure_string": "Fe4 O4\n1.0\n0.000828 2.212736 2.248440\n2.161853 4.376029 -2.197967\n-4.349237 2.184405 -2.220657\nFe O\n4 4\ndirect\n0.495784 0.000992 0.500626 Fe\n0.751230 0.500375 0.250754 Fe\n0.002680 0.998702 0.999844 Fe\n0.249611 0.500225 0.750896 Fe\n0.872262 0.251921 0.643608 O\n0.390034 0.250589 0.143084 O\n0.111627 0.749499 0.355918 O\n0.626772 0.747698 0.855272 O\n",
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{
"id": "mp-1101073",
"created_at": "2022-09-04T14:43:10.014197Z",
"structure_string": "Ti1 Zn1 Bi2 O6\n1.0\n0.000000 -3.092627 -3.628450\n0.000000 -3.092627 3.628450\n-7.160933 0.000000 0.000000\nTi Zn Bi O\n1 1 2 6\ndirect\n0.466561 0.533439 0.000000 Ti\n0.464831 0.535169 0.500000 Zn\n0.879825 0.120175 0.738770 Bi\n0.879825 0.120175 0.261230 Bi\n0.056529 0.394556 0.500000 O\n0.605444 0.943471 0.500000 O\n0.085538 0.438818 0.000000 O\n0.561182 0.914462 0.000000 O\n0.581632 0.418368 0.761420 O\n0.581632 0.418368 0.238580 O\n",
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{
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"structure_string": "Zn1 Sb1 F6\n1.0\n4.997613 -2.774371 0.000000\n4.997613 2.774371 0.000000\n3.457451 0.000000 4.551846\nZn Sb F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Sb\n0.658417 0.841774 0.248471 F\n0.841774 0.248471 0.658417 F\n0.751529 0.341583 0.158226 F\n0.158226 0.751529 0.341583 F\n0.341583 0.158226 0.751529 F\n0.248471 0.658417 0.841774 F\n",
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{
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"structure_string": "Hf1 Ta1 C2\n1.0\n5.361020 -1.608679 0.000000\n5.361020 1.608679 0.000000\n4.878304 0.000000 2.744182\nHf Ta C\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Ta\n0.246933 0.246933 0.246933 C\n0.753067 0.753067 0.753067 C\n",
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{
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"structure_string": "K2 Li1 Y1 Br6\n1.0\n0.000000 5.513587 5.513587\n5.513587 0.000000 5.513587\n5.513587 5.513587 0.000000\nK Li Y Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Y\n0.747239 0.252761 0.252761 Br\n0.252761 0.252761 0.747239 Br\n0.252761 0.747239 0.747239 Br\n0.252761 0.747239 0.252761 Br\n0.747239 0.252761 0.747239 Br\n0.747239 0.747239 0.252761 Br\n",
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"id": "mp-695422",
"created_at": "2022-09-04T14:43:10.063692Z",
"structure_string": "Cd4 Ge4 P4 H12 O28\n1.0\n8.028484 0.000000 0.000000\n3.136099 8.155458 0.000000\n0.428507 0.346607 9.243423\nCd Ge P H O\n4 4 4 12 28\ndirect\n0.727290 0.774887 0.866355 Cd\n0.341858 0.857085 0.208207 Cd\n0.454365 0.836115 0.571331 Cd\n0.734401 0.257180 0.076909 Cd\n0.149319 0.432369 0.007961 Ge\n0.514526 0.138548 0.405964 Ge\n0.367587 0.064090 0.887023 Ge\n0.997079 0.600468 0.454876 Ge\n0.111538 0.189654 0.616655 P\n0.308935 0.467165 0.191889 P\n0.729427 0.432241 0.716980 P\n0.912604 0.940821 0.272966 P\n0.900914 0.919865 0.573331 H\n0.581965 0.563658 0.104998 H\n0.360672 0.613091 0.435979 H\n0.627413 0.288535 0.582598 H\n0.733927 0.542094 0.411443 H\n0.764936 0.536301 0.188315 H\n0.917591 0.078333 0.860299 H\n0.420892 0.366427 0.851548 H\n0.041425 0.085208 0.402655 H\n0.023923 0.884844 0.701137 H\n0.726017 0.066836 0.856987 H\n0.016855 0.715779 0.032618 H\n0.911509 0.962451 0.666845 O\n0.468959 0.882457 0.998970 O\n0.209912 0.135486 0.051853 O\n0.662497 0.385372 0.572066 O\n0.052856 0.849811 0.161173 O\n0.238547 0.275742 0.566279 O\n0.563486 0.030286 0.773930 O\n0.187646 0.518323 0.327339 O\n0.315482 0.329973 0.870591 O\n0.462915 0.302764 0.222617 O\n0.377039 0.593863 0.119498 O\n0.059005 0.600008 0.623016 O\n0.043124 0.280561 0.025670 O\n0.910323 0.827220 0.409664 O\n0.201713 0.061981 0.756336 O\n0.207693 0.709225 0.788957 O\n0.845187 0.537359 0.358291 O\n0.625005 0.392722 0.846466 O\n0.361829 0.715766 0.780165 O\n0.716665 0.517391 0.096898 O\n0.721502 0.021776 0.220122 O\n0.397839 0.004581 0.378473 O\n0.698482 0.617447 0.690224 O\n0.826204 0.057588 0.924133 O\n0.430986 0.680937 0.405674 O\n0.986870 0.637127 0.973075 O\n0.935117 0.333101 0.728449 O\n0.953149 0.094490 0.327204 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Cd",
"Ge",
"P",
"H",
"O"
],
"chemical_system": "Cd-Ge-H-O-P",
"density": 3.6331270168647114,
"density_atomic": 0.08591888139247422,
"volume": 605.2220321918061,
"volume_molar": 7.0091005171390535,
"formula_full": "Cd4 Ge4 P4 H12 O28",
"formula_reduced": "CdGePH3O7",
"formula_anonymous": "ABCD3E7",
"energy": -303.17937152,
"energy_per_atom": -5.83037252923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.94337152,
"band_gap": 1.7463999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0015058,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.490000Z",
"spacegroup": 1
}
]
}