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{
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{
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{
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{
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{
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"structure_string": "Li2 Mn2 Co6 O16\n1.0\n2.799642 -2.874240 4.110659\n3.193230 2.812403 -4.206240\n2.680586 8.576615 4.159037\nLi Mn Co O\n2 2 6 16\ndirect\n0.746827 0.496212 0.253951 Li\n0.251659 0.504556 0.745015 Li\n0.499172 0.000532 0.499846 Mn\n0.000984 0.999698 0.000079 Mn\n0.999957 0.001702 0.500148 Co\n0.500588 0.998950 0.000155 Co\n0.749120 0.002137 0.247796 Co\n0.251103 0.997863 0.752375 Co\n0.252093 0.001178 0.247763 Co\n0.747537 0.998008 0.752398 Co\n0.097275 0.192782 0.138277 O\n0.594417 0.190204 0.641897 O\n0.904674 0.807117 0.861407 O\n0.404205 0.809499 0.358750 O\n0.095723 0.193088 0.645236 O\n0.596354 0.191955 0.138341 O\n0.903285 0.808482 0.354956 O\n0.404465 0.806313 0.861794 O\n0.835754 0.202093 0.377967 O\n0.345933 0.193831 0.883843 O\n0.358911 0.199725 0.378880 O\n0.849125 0.193769 0.883936 O\n0.639500 0.801181 0.620533 O\n0.152294 0.805082 0.116460 O\n0.162239 0.799405 0.621658 O\n0.656804 0.804640 0.116541 O\n",
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{
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"structure_string": "Gd12 Fe20 O48\n1.0\n10.309752 0.000000 -3.645048\n-5.154876 8.928508 -3.645048\n0.000000 0.000000 10.935143\nGd Fe O\n12 20 48\ndirect\n0.375000 0.750000 0.125000 Gd\n0.875000 0.625000 0.250000 Gd\n0.375000 0.125000 0.250000 Gd\n0.625000 0.250000 0.875000 Gd\n0.125000 0.375000 0.750000 Gd\n0.250000 0.875000 0.625000 Gd\n0.875000 0.750000 0.625000 Gd\n0.125000 0.250000 0.375000 Gd\n0.250000 0.375000 0.125000 Gd\n0.625000 0.875000 0.750000 Gd\n0.750000 0.125000 0.375000 Gd\n0.750000 0.625000 0.875000 Gd\n0.000000 0.000000 0.500000 Fe\n0.125000 0.750000 0.875000 Fe\n0.875000 0.125000 0.750000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.625000 0.750000 0.375000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.250000 0.625000 0.375000 Fe\n0.000000 0.500000 0.500000 Fe\n0.250000 0.125000 0.875000 Fe\n0.375000 0.250000 0.625000 Fe\n0.875000 0.250000 0.125000 Fe\n0.750000 0.375000 0.625000 Fe\n0.375000 0.625000 0.750000 Fe\n0.500000 0.500000 0.500000 Fe\n0.625000 0.375000 0.250000 Fe\n0.750000 0.875000 0.125000 Fe\n0.500000 0.500000 0.000000 Fe\n0.125000 0.875000 0.250000 Fe\n0.125105 0.595727 0.916624 O\n0.529378 0.625105 0.708481 O\n0.874895 0.970622 0.791519 O\n0.904273 0.374895 0.583376 O\n0.125105 0.029378 0.208481 O\n0.291519 0.320896 0.916624 O\n0.083376 0.708481 0.679104 O\n0.820896 0.791519 0.416624 O\n0.529378 0.404273 0.820896 O\n0.179104 0.470622 0.595727 O\n0.095727 0.970622 0.679104 O\n0.179104 0.208481 0.583376 O\n0.416624 0.095727 0.625105 O\n0.416624 0.820896 0.791519 O\n0.029378 0.208481 0.125105 O\n0.625105 0.416624 0.095727 O\n0.791519 0.416624 0.820896 O\n0.208481 0.125105 0.029378 O\n0.970622 0.791519 0.874895 O\n0.595727 0.179104 0.470622 O\n0.208481 0.583376 0.179104 O\n0.029378 0.320896 0.904273 O\n0.679104 0.095727 0.970622 O\n0.583376 0.179104 0.208481 O\n0.374895 0.291519 0.470622 O\n0.083376 0.874895 0.404273 O\n0.583376 0.904273 0.374895 O\n0.916624 0.125105 0.595727 O\n0.404273 0.083376 0.874895 O\n0.820896 0.529378 0.404273 O\n0.625105 0.708481 0.529378 O\n0.904273 0.029378 0.320896 O\n0.291519 0.470622 0.374895 O\n0.095727 0.625105 0.416624 O\n0.374895 0.583376 0.904273 O\n0.320896 0.916624 0.291519 O\n0.708481 0.679104 0.083376 O\n0.970622 0.679104 0.095727 O\n0.679104 0.083376 0.708481 O\n0.470622 0.595727 0.179104 O\n0.595727 0.916624 0.125105 O\n0.791519 0.874895 0.970622 O\n0.404273 0.820896 0.529378 O\n0.320896 0.904273 0.029378 O\n0.916624 0.291519 0.320896 O\n0.470622 0.374895 0.291519 O\n0.874895 0.404273 0.083376 O\n0.708481 0.529378 0.625105 O\n",
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{
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"created_at": "2022-09-04T14:44:10.385036Z",
"structure_string": "Mg4 Cu1 O5\n1.0\n-1.503956 1.503956 10.627678\n1.503956 -1.503956 10.627678\n1.503956 1.503956 -10.627678\nMg Cu O\n4 1 5\ndirect\n0.401122 0.401122 0.000000 Mg\n0.799722 0.799722 0.000000 Mg\n0.200278 0.200278 0.000000 Mg\n0.598878 0.598878 0.000000 Mg\n0.000000 0.000000 0.000000 Cu\n0.100786 0.100786 0.000000 O\n0.500000 0.500000 0.000000 O\n0.899214 0.899214 0.000000 O\n0.300062 0.300062 0.000000 O\n0.699938 0.699938 0.000000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mg",
"Cu",
"O"
],
"chemical_system": "Cu-Mg-O",
"density": 4.157863268429834,
"density_atomic": 0.10399952597355552,
"volume": 96.15428441993812,
"volume_molar": 5.790546354539424,
"formula_full": "Mg4 Cu1 O5",
"formula_reduced": "Mg4CuO5",
"formula_anonymous": "AB4C5",
"energy": -61.16083255,
"energy_per_atom": -6.116083255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.72583255,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8819689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.154000Z",
"spacegroup": 139
},
{
"id": "mp-1180309",
"created_at": "2022-09-04T14:44:10.440943Z",
"structure_string": "Mn8 Al12\n1.0\n6.395072 0.000000 0.000000\n0.000000 6.395072 0.000000\n0.000000 0.000000 6.395072\nMn Al\n8 12\ndirect\n0.179105 0.820895 0.320895 Mn\n0.320895 0.179105 0.820895 Mn\n0.820895 0.320895 0.179105 Mn\n0.679105 0.679105 0.679105 Mn\n0.570895 0.429105 0.929105 Mn\n0.429105 0.929105 0.570895 Mn\n0.929105 0.570895 0.429105 Mn\n0.070895 0.070895 0.070895 Mn\n0.796406 0.953594 0.375000 Al\n0.703594 0.046406 0.875000 Al\n0.203594 0.453594 0.125000 Al\n0.296406 0.546406 0.625000 Al\n0.953594 0.375000 0.796406 Al\n0.046406 0.875000 0.703594 Al\n0.453594 0.125000 0.203594 Al\n0.546406 0.625000 0.296406 Al\n0.375000 0.796406 0.953594 Al\n0.875000 0.703594 0.046406 Al\n0.125000 0.203594 0.453594 Al\n0.625000 0.296406 0.546406 Al\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Mn",
"Al"
],
"chemical_system": "Al-Mn",
"density": 4.846165833412407,
"density_atomic": 0.07647045608296271,
"volume": 261.53891351585537,
"volume_molar": 7.875120757049737,
"formula_full": "Mn8 Al12",
"formula_reduced": "Mn2Al3",
"formula_anonymous": "A2B3",
"energy": -123.15710843,
"energy_per_atom": -6.1578554215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.15710843,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0024006,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.325000Z",
"spacegroup": 213
},
{
"id": "mp-561245",
"created_at": "2022-09-04T14:44:12.669937Z",
"structure_string": "Sr8 Si2 Pt1 O14\n1.0\n2.899395 9.555867 0.000000\n-2.899395 9.555867 0.000000\n0.000000 2.566036 6.809026\nSr Si Pt O\n8 2 1 14\ndirect\n0.524442 0.519798 0.201107 Sr\n0.890286 0.924895 0.457411 Sr\n0.835739 0.832617 0.994761 Sr\n0.683872 0.688284 0.711251 Sr\n0.480202 0.475558 0.798893 Sr\n0.167383 0.164261 0.005239 Sr\n0.075105 0.109714 0.542589 Sr\n0.311716 0.316128 0.288749 Sr\n0.309175 0.347965 0.705504 Si\n0.652035 0.690825 0.294496 Si\n0.003368 0.996632 0.000000 Pt\n0.011814 0.596342 0.700515 O\n0.322123 0.838152 0.859730 O\n0.437515 0.387280 0.540232 O\n0.969617 0.954966 0.758734 O\n0.365305 0.287552 0.928729 O\n0.712448 0.634695 0.071271 O\n0.161848 0.677877 0.140270 O\n0.880837 0.583122 0.346140 O\n0.403658 0.988186 0.299485 O\n0.682692 0.156327 0.142289 O\n0.045034 0.030383 0.241266 O\n0.843673 0.317308 0.857711 O\n0.416878 0.119163 0.653860 O\n0.612720 0.562485 0.459768 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Sr",
"Si",
"Pt",
"O"
],
"chemical_system": "O-Pt-Si-Sr",
"density": 5.176547925126632,
"density_atomic": 0.06625940601500525,
"volume": 377.3049217244484,
"volume_molar": 9.08873339226164,
"formula_full": "Sr8 Si2 Pt1 O14",
"formula_reduced": "Sr8Si2PtO14",
"formula_anonymous": "AB2C8D14",
"energy": -176.47332914,
"energy_per_atom": -7.0589331656,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.85532914,
"band_gap": 2.26,
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"is_magnetic": false,
"total_magnetization": 0.0002388,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.644000Z",
"spacegroup": 5
}
]
}