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{
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{
"id": "mp-1226226",
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"structure_string": "Cr1 Re5 B2\n1.0\n1.454698 -4.666202 0.000000\n1.454698 4.666202 0.000000\n0.000000 0.000000 7.212172\nCr Re B\n1 5 2\ndirect\n0.574869 0.425131 0.000000 Cr\n0.868062 0.131938 0.182118 Re\n0.136915 0.863085 0.304293 Re\n0.868062 0.131938 0.817882 Re\n0.136915 0.863085 0.695707 Re\n0.427197 0.572803 0.500000 Re\n0.244777 0.755223 0.000000 B\n0.743204 0.256796 0.500000 B\n",
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{
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"structure_string": "Sr2 Ca2 C4 O12\n1.0\n5.313348 0.000000 0.000000\n0.000000 6.472411 0.000000\n0.000000 0.000000 7.442431\nSr Ca C O\n2 2 4 12\ndirect\n0.000000 0.111800 0.253647 Sr\n0.000000 0.888200 0.753647 Sr\n0.500000 0.479107 0.550423 Ca\n0.500000 0.520893 0.050423 Ca\n0.500000 0.963980 0.076751 C\n0.500000 0.036020 0.576751 C\n0.000000 0.587700 0.338324 C\n0.000000 0.412300 0.838324 C\n0.789382 0.493369 0.296893 O\n0.289129 0.865343 0.050243 O\n0.789382 0.506631 0.796893 O\n0.210618 0.493369 0.296893 O\n0.000000 0.758684 0.422825 O\n0.710871 0.865343 0.050243 O\n0.710871 0.134657 0.550243 O\n0.500000 0.151065 0.137757 O\n0.210618 0.506631 0.796893 O\n0.000000 0.241316 0.922825 O\n0.500000 0.848935 0.637757 O\n0.289129 0.134657 0.550243 O\n",
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"formula_full": "Sr2 Ca2 C4 O12",
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"formula_anonymous": "ABC2D6",
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},
{
"id": "mp-1112651",
"created_at": "2022-09-04T14:39:08.442262Z",
"structure_string": "Cs3 In1 Br6\n1.0\n0.000000 6.114920 6.114920\n6.114920 0.000000 6.114920\n6.114920 6.114920 0.000000\nCs In Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 In\n0.778282 0.221718 0.221718 Br\n0.221718 0.221718 0.778282 Br\n0.221718 0.778282 0.778282 Br\n0.221718 0.778282 0.221718 Br\n0.778282 0.221718 0.778282 Br\n0.778282 0.778282 0.221718 Br\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.6056020966752396,
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"volume": 457.30119323681487,
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"formula_full": "Cs3 In1 Br6",
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"formula_anonymous": "AB3C6",
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"spacegroup": 225
},
{
"id": "mp-1094409",
"created_at": "2022-09-04T14:39:08.442800Z",
"structure_string": "Y2 Mg4\n1.0\n1.691643 -8.746817 0.000000\n1.691643 8.746817 0.000000\n0.000000 0.000000 5.450520\nY Mg\n2 4\ndirect\n0.782813 0.217187 0.500000 Y\n0.107457 0.892543 0.500000 Y\n0.997398 0.002602 0.000000 Mg\n0.333682 0.666318 0.000000 Mg\n0.668482 0.331518 0.000000 Mg\n0.443501 0.556499 0.500000 Mg\n",
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"spacegroup": 38
},
{
"id": "mp-657234",
"created_at": "2022-09-04T14:39:08.454201Z",
"structure_string": "K12 Ti4 Cl24\n1.0\n6.613512 0.000000 0.000000\n0.000000 14.475555 0.000000\n0.000000 5.568444 13.752189\nK Ti Cl\n12 4 24\ndirect\n0.013961 0.067073 0.742431 K\n0.516848 0.685053 0.375455 K\n0.956021 0.308896 0.854529 K\n0.016848 0.814947 0.624545 K\n0.513961 0.432927 0.257569 K\n0.456021 0.191104 0.145471 K\n0.543979 0.808896 0.854529 K\n0.986039 0.932927 0.257569 K\n0.043979 0.691104 0.145471 K\n0.483152 0.314947 0.624545 K\n0.486039 0.567073 0.742431 K\n0.983152 0.185053 0.375455 K\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.659485 0.110395 0.858655 Cl\n0.932552 0.148782 0.183161 Cl\n0.518914 0.832527 0.635367 Cl\n0.329437 0.918951 0.406317 Cl\n0.018914 0.667473 0.364633 Cl\n0.170563 0.418951 0.406317 Cl\n0.306710 0.536245 0.561570 Cl\n0.840515 0.610395 0.858655 Cl\n0.743393 0.386047 0.018136 Cl\n0.340515 0.889605 0.141345 Cl\n0.829437 0.581049 0.593683 Cl\n0.481086 0.167473 0.364633 Cl\n0.693290 0.463755 0.438430 Cl\n0.806710 0.963755 0.438430 Cl\n0.756607 0.886047 0.018136 Cl\n0.981086 0.332527 0.635367 Cl\n0.159485 0.389605 0.141345 Cl\n0.256607 0.613953 0.981864 Cl\n0.567448 0.648782 0.183161 Cl\n0.432552 0.351218 0.816839 Cl\n0.670563 0.081049 0.593683 Cl\n0.193290 0.036245 0.561570 Cl\n0.067448 0.851218 0.816839 Cl\n0.243393 0.113953 0.981864 Cl\n",
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"elements": [
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"chemical_system": "Cl-K-Ti",
"density": 1.9064423569890914,
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"volume": 1316.5555919013643,
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"formula_full": "K12 Ti4 Cl24",
"formula_reduced": "K3TiCl6",
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"energy": -171.32749902999996,
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"updated_at": "2021-11-28T01:34:41.041000Z",
"spacegroup": 14
},
{
"id": "mp-756436",
"created_at": "2022-09-04T14:39:25.908362Z",
"structure_string": "Fe2 O2\n1.0\n1.241680 2.632010 0.909007\n0.071601 5.297857 -0.108088\n-0.773235 -0.142973 6.129185\nFe O\n2 2\ndirect\n0.508375 0.993569 0.499173 Fe\n0.509599 0.492656 0.999184 Fe\n0.004143 0.578337 0.754874 O\n0.014227 0.407623 0.243496 O\n",
"nsites": 4,
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"density_atomic": 0.0928517708978593,
"volume": 43.079415301622646,
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"formula_full": "Fe2 O2",
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"energy": -32.29952884,
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"updated_at": "2021-11-28T01:34:35.474000Z",
"spacegroup": 12
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{
"id": "mp-778358",
"created_at": "2022-09-04T14:39:08.438310Z",
"structure_string": "Li8 Mn12 B12 O36\n1.0\n3.169800 14.407586 0.000000\n-3.169800 14.407586 0.000000\n0.000000 0.009069 8.245193\nLi Mn B O\n8 12 12 36\ndirect\n0.743634 0.743634 0.705950 Li\n0.243676 0.243676 0.710488 Li\n0.428954 0.428954 0.660405 Li\n0.073674 0.073674 0.628052 Li\n0.994042 0.994042 0.210937 Li\n0.493569 0.493569 0.210532 Li\n0.678935 0.678935 0.162853 Li\n0.823203 0.823203 0.126659 Li\n0.751475 0.252214 0.856163 Mn\n0.252214 0.751475 0.856163 Mn\n0.906112 0.400817 0.829121 Mn\n0.400817 0.906112 0.829121 Mn\n0.590794 0.091187 0.811629 Mn\n0.091187 0.590794 0.811629 Mn\n0.499058 0.004113 0.356449 Mn\n0.004113 0.499058 0.356449 Mn\n0.657790 0.150760 0.329089 Mn\n0.150760 0.657790 0.329089 Mn\n0.843490 0.337400 0.314909 Mn\n0.337400 0.843490 0.314909 Mn\n0.992365 0.503710 0.993228 B\n0.503710 0.992365 0.993228 B\n0.915612 0.915612 0.001365 B\n0.417356 0.417356 0.004297 B\n0.081052 0.081052 0.997223 B\n0.581443 0.581443 0.007726 B\n0.751232 0.245092 0.495228 B\n0.245092 0.751232 0.495228 B\n0.331198 0.331198 0.506878 B\n0.831235 0.831235 0.495055 B\n0.667520 0.667520 0.503830 B\n0.165093 0.165093 0.503370 B\n0.465091 0.465091 0.982074 O\n0.963152 0.963152 0.981790 O\n0.629887 0.629887 0.988154 O\n0.128563 0.128563 0.974991 O\n0.052163 0.052163 0.860911 O\n0.552851 0.552851 0.877177 O\n0.884822 0.884822 0.873620 O\n0.388865 0.388865 0.869135 O\n0.977134 0.474264 0.843103 O\n0.474264 0.977134 0.843103 O\n0.812680 0.812680 0.650283 O\n0.313214 0.313214 0.665133 O\n0.651026 0.651026 0.660958 O\n0.146058 0.146058 0.658701 O\n0.705366 0.239885 0.634472 O\n0.239885 0.705366 0.634472 O\n0.820496 0.270859 0.502084 O\n0.270859 0.820496 0.502084 O\n0.212565 0.212565 0.483307 O\n0.715073 0.715073 0.478019 O\n0.878896 0.878896 0.473270 O\n0.379573 0.379573 0.486726 O\n0.802553 0.802553 0.359064 O\n0.302234 0.302234 0.376978 O\n0.638308 0.638308 0.369991 O\n0.134420 0.134420 0.375218 O\n0.728186 0.224394 0.343892 O\n0.224394 0.728186 0.343892 O\n0.062294 0.062294 0.152039 O\n0.563313 0.563313 0.165988 O\n0.896474 0.896474 0.156709 O\n0.400585 0.400585 0.160874 O\n0.958212 0.486999 0.133946 O\n0.486999 0.958212 0.133946 O\n0.563465 0.029583 0.998465 O\n0.029583 0.563465 0.998465 O\n",
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"formula_full": "Li8 Mn12 B12 O36",
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{
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"structure_string": "Pr1 Eu1 Mn1 Nb1 O6\n1.0\n0.000000 -4.080311 -4.080311\n4.080311 -0.000000 -4.080311\n4.080311 -4.080311 0.000000\nPr Eu Mn Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Eu\n-0.000000 -0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Nb\n0.744076 0.255924 0.255924 O\n0.255924 0.744076 0.744076 O\n0.744076 0.255924 0.744076 O\n0.255924 0.744076 0.255924 O\n0.744076 0.744076 0.255924 O\n0.255924 0.255924 0.744076 O\n",
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"formula_full": "Pr1 Eu1 Mn1 Nb1 O6",
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{
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"structure_string": "V3 Sb1 P4 O16\n1.0\n5.032801 0.004396 -0.000003\n0.006783 10.316966 -0.000001\n-0.000003 -0.000001 6.040567\nV Sb P O\n3 1 4 16\ndirect\n0.471906 0.228195 0.750002 V\n0.532524 0.779079 0.249999 V\n0.976563 0.265828 0.249993 V\n0.026181 0.723496 0.749999 Sb\n0.110418 0.597223 0.250001 P\n0.414590 0.100150 0.250001 P\n0.570030 0.913357 0.749998 P\n0.905194 0.387358 0.750002 P\n0.120091 0.450063 0.250000 O\n0.276389 0.661675 0.054089 O\n0.276388 0.661675 0.445906 O\n0.205447 0.366552 0.750000 O\n0.268653 0.894306 0.750000 O\n0.266973 0.171802 0.051962 O\n0.266973 0.171801 0.448042 O\n0.360448 0.954124 0.249999 O\n0.638478 0.056830 0.749999 O\n0.706173 0.842201 0.547592 O\n0.706173 0.842201 0.952408 O\n0.713054 0.125656 0.250002 O\n0.825224 0.648079 0.249998 O\n0.766207 0.314447 0.549524 O\n0.766209 0.314448 0.950482 O\n0.829715 0.529448 0.750001 O\n",
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{
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{
"id": "mp-1080246",
"created_at": "2022-09-04T14:39:08.552215Z",
"structure_string": "Mn12 H2 O24\n1.0\n2.963993 4.663095 0.000000\n-2.963993 4.663095 0.000000\n0.000000 0.569292 13.901040\nMn H O\n12 2 24\ndirect\n0.747252 0.498520 0.502470 Mn\n0.252820 0.998873 0.500671 Mn\n0.482204 0.232571 0.155243 Mn\n0.989331 0.738613 0.158845 Mn\n0.518087 0.257184 0.845236 Mn\n0.008170 0.768799 0.845225 Mn\n0.498520 0.747252 0.002470 Mn\n0.998873 0.252820 0.000671 Mn\n0.738613 0.989331 0.658845 Mn\n0.232571 0.482204 0.655243 Mn\n0.768799 0.008170 0.345225 Mn\n0.257184 0.518087 0.345236 Mn\n0.711839 0.472638 0.257928 H\n0.472638 0.711839 0.757928 H\n0.668759 0.413937 0.933133 O\n0.164315 0.918328 0.933818 O\n0.330333 0.082446 0.070132 O\n0.834205 0.583569 0.069574 O\n0.413937 0.668759 0.433133 O\n0.918328 0.164315 0.433818 O\n0.583569 0.834205 0.569574 O\n0.082446 0.330333 0.570132 O\n0.164962 0.414516 0.904607 O\n0.661156 0.911039 0.903740 O\n0.334965 0.580331 0.097753 O\n0.834877 0.089580 0.096846 O\n0.414516 0.164962 0.404607 O\n0.911039 0.661156 0.403740 O\n0.580331 0.334965 0.597753 O\n0.089580 0.834877 0.596846 O\n0.363374 0.611281 0.768954 O\n0.855835 0.106713 0.772456 O\n0.142824 0.396731 0.231505 O\n0.648105 0.892071 0.231822 O\n0.611281 0.363374 0.268954 O\n0.106713 0.855835 0.272456 O\n0.396731 0.142824 0.731505 O\n0.892071 0.648105 0.731822 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Mn",
"H",
"O"
],
"chemical_system": "H-Mn-O",
"density": 4.516935408897384,
"density_atomic": 0.09889056791289895,
"volume": 384.2631385580647,
"volume_molar": 6.089701866515919,
"formula_full": "Mn12 H2 O24",
"formula_reduced": "Mn6HO12",
"formula_anonymous": "AB6C12",
"energy": -302.82498451000004,
"energy_per_atom": -7.969078539736843,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.32098451,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0007459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.161000Z",
"spacegroup": 9
},
{
"id": "mp-1226315",
"created_at": "2022-09-04T14:39:08.586145Z",
"structure_string": "Cr4 Fe1 Cu1 Se8\n1.0\n0.000000 5.242158 5.242158\n5.242158 0.000000 5.242158\n5.242158 5.242158 0.000000\nCr Fe Cu Se\n4 1 1 8\ndirect\n0.630096 0.123301 0.123301 Cr\n0.123301 0.630096 0.123301 Cr\n0.123301 0.123301 0.630096 Cr\n0.123301 0.123301 0.123301 Cr\n0.500000 0.500000 0.500000 Fe\n0.750000 0.750000 0.750000 Cu\n0.350928 0.883024 0.883024 Se\n0.883024 0.350928 0.883024 Se\n0.883024 0.883024 0.350928 Se\n0.883024 0.883024 0.883024 Se\n0.897138 0.367621 0.367621 Se\n0.367621 0.897138 0.367621 Se\n0.367621 0.367621 0.897138 Se\n0.367621 0.367621 0.367621 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Cr",
"Fe",
"Cu",
"Se"
],
"chemical_system": "Cr-Cu-Fe-Se",
"density": 5.52754742139305,
"density_atomic": 0.048592329595339843,
"volume": 288.1113154398476,
"volume_molar": 12.393192115196596,
"formula_full": "Cr4 Fe1 Cu1 Se8",
"formula_reduced": "Cr4FeCuSe8",
"formula_anonymous": "ABC4D8",
"energy": -89.07580978,
"energy_per_atom": -6.362557841428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.29980978,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9144942,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.613000Z",
"spacegroup": 216
}
]
}