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{
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{
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{
"id": "mp-1279939",
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"structure_string": "Mn4 Bi6 O14\n1.0\n-0.000233 -0.000387 -5.807919\n-5.867097 0.000198 0.000008\n2.933157 10.305748 0.000477\nMn Bi O\n4 6 14\ndirect\n0.511627 0.627464 0.785633 Mn\n0.511438 0.841840 0.214346 Mn\n0.003247 0.378774 0.208045 Mn\n0.003114 0.170486 0.791673 Mn\n0.416812 0.127392 0.000076 Bi\n0.913279 0.833692 0.000081 Bi\n0.038893 0.969732 0.373352 Bi\n0.039064 0.596322 0.626672 Bi\n0.533545 0.052285 0.629456 Bi\n0.533400 0.423010 0.370587 Bi\n0.535156 0.753286 0.000000 O\n0.033406 0.208261 0.999987 O\n0.427053 0.079664 0.436098 O\n0.427009 0.643494 0.563948 O\n0.935711 0.950983 0.575911 O\n0.935673 0.375181 0.424106 O\n0.276880 0.632184 0.255331 O\n0.277115 0.376793 0.744687 O\n0.752560 0.395322 0.738889 O\n0.752298 0.656700 0.261163 O\n0.279414 0.073356 0.186054 O\n0.279601 0.887251 0.813958 O\n0.761925 0.880257 0.814216 O\n0.761779 0.066270 0.185731 O\n",
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"formula_full": "Mn4 Bi6 O14",
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},
{
"id": "mp-1227371",
"created_at": "2022-09-04T14:47:08.769430Z",
"structure_string": "Ba1 Sr1 La1 Bi1 O6\n1.0\n0.000000 4.442638 4.442638\n4.442638 0.000000 4.442638\n4.442638 4.442638 0.000000\nBa Sr La Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Bi\n0.761180 0.761180 0.238820 O\n0.238820 0.761180 0.238820 O\n0.761180 0.238820 0.238820 O\n0.238820 0.238820 0.761180 O\n0.761180 0.238820 0.761180 O\n0.238820 0.761180 0.761180 O\n",
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"formula_full": "Ba1 Sr1 La1 Bi1 O6",
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"formula_anonymous": "ABCDE6",
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{
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"structure_string": "Mg4 Si8\n1.0\n1.784185 5.033247 0.000000\n-1.784185 5.033247 0.000000\n0.000000 2.862441 11.447965\nMg Si\n4 8\ndirect\n0.846839 0.846839 0.127108 Mg\n0.512366 0.512366 0.935936 Mg\n0.783950 0.783950 0.576426 Mg\n0.211197 0.211197 0.352453 Mg\n0.802825 0.802825 0.889614 Si\n0.182513 0.182513 0.032775 Si\n0.939138 0.939138 0.326748 Si\n0.057410 0.057410 0.608094 Si\n0.552033 0.552033 0.182338 Si\n0.180005 0.180005 0.775303 Si\n0.427413 0.427413 0.731972 Si\n0.497907 0.497907 0.461242 Si\n",
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"density": 2.599734843316941,
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"volume": 205.6110333978548,
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"formula_full": "Mg4 Si8",
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{
"id": "mp-1183234",
"created_at": "2022-09-04T14:47:08.778279Z",
"structure_string": "Ac1 Se3\n1.0\n-2.175476 2.175476 5.434144\n2.175476 -2.175476 5.434144\n2.175476 2.175476 -5.434144\nAc Se\n1 3\ndirect\n0.000000 0.000000 0.000000 Ac\n0.750000 0.250000 0.500000 Se\n0.250000 0.750000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n",
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"formula_full": "Ac1 Se3",
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{
"id": "mp-1272606",
"created_at": "2022-09-04T14:47:08.780224Z",
"structure_string": "Li8 Cr4 O8\n1.0\n3.684311 2.974482 0.000005\n1.838939 -4.457709 4.882895\n1.838937 -4.457726 -4.882909\nLi Cr O\n8 4 8\ndirect\n0.749231 0.966192 0.533130 Li\n0.000787 0.716872 0.283808 Li\n0.500813 0.216883 0.783799 Li\n0.249206 0.466205 0.033118 Li\n0.000787 0.283806 0.716873 Li\n0.249207 0.033114 0.466205 Li\n0.749232 0.533130 0.966197 Li\n0.500814 0.783795 0.216887 Li\n0.259806 0.754697 0.754676 Cr\n0.490194 0.495338 0.495307 Cr\n0.990236 0.995352 0.995358 Cr\n0.759728 0.254639 0.254637 Cr\n0.624937 0.229307 0.520674 O\n0.875011 0.981365 0.268643 O\n0.375009 0.481366 0.768644 O\n0.125019 0.729314 0.020677 O\n0.125022 0.020681 0.729315 O\n0.375011 0.768637 0.481370 O\n0.875016 0.268640 0.981370 O\n0.624934 0.520666 0.229311 O\n",
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"elements": [
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"density": 3.0406468597946943,
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"formula_full": "Li8 Cr4 O8",
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{
"id": "mp-1246766",
"created_at": "2022-09-04T14:47:08.785011Z",
"structure_string": "Ca16 Rh16 N32\n1.0\n5.059159 0.000000 0.000000\n0.000000 10.133381 0.000000\n0.000000 0.000000 17.222851\nCa Rh N\n16 16 32\ndirect\n0.742676 0.992465 0.437711 Ca\n0.242676 0.507535 0.562289 Ca\n0.257324 0.492465 0.062289 Ca\n0.757324 0.007535 0.937711 Ca\n0.257324 0.007535 0.562289 Ca\n0.757324 0.492465 0.437711 Ca\n0.742676 0.507535 0.937711 Ca\n0.242676 0.992465 0.062289 Ca\n0.748409 0.245785 0.312170 Ca\n0.248409 0.254215 0.687830 Ca\n0.251591 0.745785 0.187830 Ca\n0.751591 0.754215 0.812170 Ca\n0.251591 0.754215 0.687830 Ca\n0.751591 0.745785 0.312170 Ca\n0.748409 0.254215 0.812170 Ca\n0.248409 0.245785 0.187830 Ca\n0.690629 0.024095 0.188699 Rh\n0.190629 0.475905 0.811301 Rh\n0.309371 0.524095 0.311301 Rh\n0.809371 0.975905 0.688699 Rh\n0.309371 0.975905 0.811301 Rh\n0.809371 0.524095 0.188699 Rh\n0.690629 0.475905 0.688699 Rh\n0.190629 0.024095 0.311301 Rh\n0.808412 0.278736 0.065247 Rh\n0.308412 0.221264 0.934753 Rh\n0.191588 0.778736 0.434753 Rh\n0.691588 0.721264 0.565247 Rh\n0.191588 0.721264 0.934753 Rh\n0.691588 0.778736 0.065247 Rh\n0.808412 0.221264 0.565247 Rh\n0.308412 0.278736 0.434753 Rh\n0.691416 0.489613 0.296249 N\n0.191416 0.010387 0.703751 N\n0.308584 0.989613 0.203751 N\n0.808584 0.510387 0.796249 N\n0.308584 0.510387 0.703751 N\n0.808584 0.989613 0.296249 N\n0.691416 0.010387 0.796249 N\n0.191416 0.489613 0.203751 N\n0.679842 0.248818 0.454940 N\n0.179842 0.251182 0.545060 N\n0.320158 0.748818 0.045060 N\n0.820158 0.751182 0.954940 N\n0.320158 0.751182 0.545060 N\n0.820158 0.748818 0.454940 N\n0.679842 0.251182 0.954940 N\n0.179842 0.248818 0.045060 N\n0.751031 0.467633 0.078307 N\n0.251031 0.032367 0.921693 N\n0.248969 0.967633 0.421693 N\n0.748969 0.532367 0.578307 N\n0.248969 0.532367 0.921693 N\n0.748969 0.967633 0.078307 N\n0.751031 0.032367 0.578307 N\n0.251031 0.467633 0.421693 N\n0.723595 0.216296 0.170315 N\n0.223595 0.283704 0.829685 N\n0.276405 0.716296 0.329685 N\n0.776405 0.783704 0.670315 N\n0.276405 0.783704 0.829685 N\n0.776405 0.716296 0.170315 N\n0.723595 0.283704 0.670315 N\n0.223595 0.216296 0.329685 N\n",
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{
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"structure_string": "Ba4 Hf3 S10\n1.0\n-2.501018 2.501018 17.888755\n2.501018 -2.501018 17.888755\n2.501018 2.501018 -17.888755\nBa Hf S\n4 3 10\ndirect\n0.431470 0.431470 0.000000 Ba\n0.568530 0.568530 0.000000 Ba\n0.299663 0.299663 0.000000 Ba\n0.700337 0.700337 0.000000 Ba\n0.000000 0.000000 0.000000 Hf\n0.857496 0.857496 0.000000 Hf\n0.142504 0.142504 0.000000 Hf\n0.929513 0.929513 0.000000 S\n0.070487 0.070487 0.000000 S\n0.787806 0.787806 0.000000 S\n0.212194 0.212194 0.000000 S\n0.500000 0.000000 0.500000 S\n0.000000 0.500000 0.500000 S\n0.360732 0.860732 0.500000 S\n0.139268 0.639268 0.500000 S\n0.639268 0.139268 0.500000 S\n0.860732 0.360732 0.500000 S\n",
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{
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{
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.7703008,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008075,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.922000Z",
"spacegroup": 225
},
{
"id": "mp-1018902",
"created_at": "2022-09-04T14:47:08.820891Z",
"structure_string": "Pr2 Sb2 Pt2\n1.0\n2.296504 -3.977662 0.000000\n2.296504 3.977662 0.000000\n0.000000 0.000000 8.184484\nPr Sb Pt\n2 2 2\ndirect\n0.000000 0.000000 0.749269 Pr\n0.000000 0.000000 0.249269 Pr\n0.666667 0.333333 0.987003 Sb\n0.333333 0.666667 0.487003 Sb\n0.666667 0.333333 0.537728 Pt\n0.333333 0.666667 0.037728 Pt\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pr",
"Sb",
"Pt"
],
"chemical_system": "Pr-Pt-Sb",
"density": 10.166995451897893,
"density_atomic": 0.040126831485217604,
"volume": 149.5258852473899,
"volume_molar": 15.007765470389826,
"formula_full": "Pr2 Sb2 Pt2",
"formula_reduced": "PrSbPt",
"formula_anonymous": "ABC",
"energy": -36.99010518,
"energy_per_atom": -6.16501753,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.60610518,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.22e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.480000Z",
"spacegroup": 186
}
]
}