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{
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{
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{
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"structure_string": "Li2 Ce1 P2\n1.0\n2.078398 -3.599891 0.000000\n2.078398 3.599891 0.000000\n0.000000 0.000000 6.636458\nLi Ce P\n2 1 2\ndirect\n0.666667 0.333333 0.377698 Li\n0.333333 0.666667 0.622302 Li\n0.000000 0.000000 0.000000 Ce\n0.666667 0.333333 0.769086 P\n0.333333 0.666667 0.230914 P\n",
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{
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"structure_string": "In6 Re1 O12\n1.0\n5.580016 0.000000 0.000000\n0.000000 7.891335 0.000000\n0.000000 -3.945667 6.834096\nIn Re O\n6 1 12\ndirect\n0.396895 0.816995 0.139769 In\n0.860231 0.719669 0.322774 In\n0.677226 0.463336 0.603105 In\n0.603105 0.183005 0.860231 In\n0.139769 0.280331 0.677226 In\n0.322774 0.536664 0.396895 In\n0.000000 0.000000 0.000000 Re\n0.175982 0.820050 0.405968 O\n0.594032 0.761900 0.585919 O\n0.414081 0.418050 0.824018 O\n0.824018 0.179950 0.594032 O\n0.405968 0.238100 0.414081 O\n0.585919 0.581950 0.175982 O\n0.708276 0.851733 0.954925 O\n0.103192 0.663201 0.708276 O\n0.954925 0.188531 0.896808 O\n0.291724 0.148267 0.045075 O\n0.896808 0.336799 0.291724 O\n0.045075 0.811469 0.103192 O\n",
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{
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"structure_string": "Ho7 Fe1 I12\n1.0\n9.047997 0.000000 0.000000\n0.000000 12.795800 0.000000\n0.000000 -6.397900 11.081488\nHo Fe I\n7 1 12\ndirect\n0.213942 0.478888 0.930747 Ho\n0.590364 0.786058 0.735054 Ho\n0.521112 0.590364 0.195694 Ho\n0.409636 0.213942 0.264946 Ho\n0.000000 0.000000 0.000000 Ho\n0.478888 0.409636 0.804306 Ho\n0.786058 0.521112 0.069253 Ho\n0.500000 0.500000 0.000000 Fe\n0.338881 0.038382 0.076732 I\n0.275518 0.820498 0.608183 I\n0.115113 0.338881 0.699501 I\n0.724482 0.179502 0.391817 I\n0.820498 0.428681 0.846837 I\n0.961618 0.884887 0.776233 I\n0.428681 0.275518 0.544980 I\n0.884887 0.661119 0.300499 I\n0.179502 0.571319 0.153163 I\n0.571319 0.724482 0.455020 I\n0.038382 0.115113 0.223767 I\n0.661119 0.961618 0.923268 I\n",
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{
"id": "mp-9913",
"created_at": "2022-09-04T14:41:19.164098Z",
"structure_string": "Fe10 B4 P2\n1.0\n-2.725761 2.725761 5.155798\n2.725761 -2.725761 5.155798\n2.725761 2.725761 -5.155798\nFe B P\n10 4 2\ndirect\n0.500000 0.500000 0.000000 Fe\n0.309942 0.467289 0.500000 Fe\n0.809942 0.309942 0.842653 Fe\n0.690058 0.532711 0.500000 Fe\n0.032711 0.190058 0.500000 Fe\n0.532711 0.032711 0.842653 Fe\n0.190058 0.690058 0.157347 Fe\n0.467289 0.967289 0.157347 Fe\n0.000000 0.000000 0.000000 Fe\n0.967289 0.809942 0.500000 Fe\n0.881462 0.381462 0.262924 B\n0.381462 0.118538 0.500000 B\n0.118538 0.618538 0.737076 B\n0.618538 0.881462 0.500000 B\n0.250000 0.250000 0.000000 P\n0.750000 0.750000 0.000000 P\n",
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{
"id": "mp-991329",
"created_at": "2022-09-04T14:47:19.031196Z",
"structure_string": "Eu1 Mo6 S8\n1.0\n5.315122 0.000000 0.000000\n0.000000 7.516718 0.000000\n0.000000 3.758359 6.509669\nEu Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Eu\n0.582418 0.438044 0.225450 Mo\n0.417582 0.561956 0.774550 Mo\n0.774550 0.582418 0.561956 Mo\n0.225450 0.417582 0.438044 Mo\n0.438044 0.774550 0.417582 Mo\n0.561956 0.225450 0.582418 Mo\n0.874472 0.254384 0.378344 S\n0.125528 0.745616 0.621656 S\n0.254384 0.621656 0.125528 S\n0.745616 0.378344 0.874472 S\n0.756947 0.756947 0.243053 S\n0.243053 0.243053 0.756947 S\n0.621656 0.874472 0.745616 S\n0.378344 0.125528 0.254384 S\n",
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{
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"structure_string": "Sr6 Rh5 O15\n1.0\n6.927340 3.999502 0.000000\n-6.927340 3.999502 0.000000\n0.000000 0.000000 5.656149\nSr Rh O\n6 5 15\ndirect\n0.682746 0.317254 0.000000 Sr\n0.000000 0.682746 0.682746 Sr\n0.317254 0.000000 0.317254 Sr\n0.852799 0.147201 0.500000 Sr\n0.500000 0.852799 0.852799 Sr\n0.147201 0.500000 0.147201 Sr\n0.903250 0.903250 0.096750 Rh\n0.096750 0.096750 0.903250 Rh\n0.707455 0.707455 0.292545 Rh\n0.292545 0.292545 0.707455 Rh\n0.500000 0.500000 0.500000 Rh\n0.567041 0.269456 0.656167 O\n0.269456 0.343833 0.432959 O\n0.343833 0.567041 0.730544 O\n0.656167 0.730544 0.567041 O\n0.730544 0.432959 0.343833 O\n0.432959 0.656167 0.269456 O\n0.835142 0.000000 0.835142 O\n0.000000 0.164858 0.164858 O\n0.164858 0.835142 0.000000 O\n0.017385 0.347835 0.788563 O\n0.347835 0.211437 0.982615 O\n0.982615 0.788563 0.347835 O\n0.652165 0.982615 0.211437 O\n0.788563 0.652165 0.017385 O\n0.211437 0.017385 0.652165 O\n",
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{
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{
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{
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"id": "mp-9916",
"created_at": "2022-09-04T14:42:13.099299Z",
"structure_string": "Nb3 Cr3 Si3\n1.0\n3.325263 -5.759524 0.000000\n3.325263 5.759524 0.000000\n0.000000 0.000000 3.322297\nNb Cr Si\n3 3 3\ndirect\n0.000000 0.595396 0.500000 Nb\n0.595396 0.000000 0.500000 Nb\n0.404604 0.404604 0.500000 Nb\n0.746388 0.746388 0.000000 Cr\n0.253612 0.000000 0.000000 Cr\n0.000000 0.253612 0.000000 Cr\n0.000000 0.000000 0.500000 Si\n0.666667 0.333333 0.000000 Si\n0.333333 0.666667 0.000000 Si\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Nb",
"Cr",
"Si"
],
"chemical_system": "Cr-Nb-Si",
"density": 6.771817378035878,
"density_atomic": 0.07072312908499048,
"volume": 127.25681281981149,
"volume_molar": 8.515093771887527,
"formula_full": "Nb3 Cr3 Si3",
"formula_reduced": "NbCrSi",
"formula_anonymous": "ABC",
"energy": -79.81849557000001,
"energy_per_atom": -8.86872173,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.03149557,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2271704,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.891000Z",
"spacegroup": 189
}
]
}