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{
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"results": [
{
"id": "mp-974365",
"created_at": "2022-09-04T14:48:22.723646Z",
"structure_string": "Ru2 Au6\n1.0\n2.922280 -5.061538 0.000000\n2.922280 5.061538 0.000000\n0.000000 0.000000 4.704786\nRu Au\n2 6\ndirect\n0.333333 0.666667 0.750000 Ru\n0.666667 0.333333 0.250000 Ru\n0.169034 0.338069 0.250000 Au\n0.661931 0.830966 0.250000 Au\n0.169034 0.830966 0.250000 Au\n0.830966 0.661931 0.750000 Au\n0.338069 0.169034 0.750000 Au\n0.830966 0.169034 0.750000 Au\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Au-Ru",
"density": 16.51170718279011,
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"formula_full": "Ru2 Au6",
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},
{
"id": "mp-1100503",
"created_at": "2022-09-04T14:48:22.728923Z",
"structure_string": "Li9 Mn7 O16\n1.0\n3.021966 0.054768 0.253742\n0.036753 19.509943 -1.760162\n-0.075739 0.038879 5.111269\nLi Mn O\n9 7 16\ndirect\n0.943936 0.132775 0.701526 Li\n0.320320 0.368853 0.565716 Li\n0.687747 0.624609 0.437795 Li\n0.062253 0.875391 0.312205 Li\n0.429680 0.131147 0.184284 Li\n0.806064 0.367225 0.048474 Li\n0.187208 0.624727 0.936997 Li\n0.562792 0.875273 0.813003 Li\n0.375000 0.250000 0.875000 Li\n0.996923 0.000805 0.999438 Mn\n0.875000 0.250000 0.375000 Mn\n0.753077 0.499195 0.750562 Mn\n0.125034 0.749975 0.624940 Mn\n0.496472 0.000534 0.499377 Mn\n0.253528 0.499466 0.250623 Mn\n0.624966 0.750025 0.125060 Mn\n0.444196 0.057624 0.833297 O\n0.837203 0.309007 0.693517 O\n0.192237 0.558397 0.584492 O\n0.565935 0.808191 0.458598 O\n0.949506 0.056056 0.337059 O\n0.384887 0.303660 0.240743 O\n0.696188 0.558040 0.084514 O\n0.066115 0.808208 0.958320 O\n0.365113 0.196340 0.509257 O\n0.800494 0.443944 0.412941 O\n0.184065 0.691809 0.291402 O\n0.557763 0.941603 0.165508 O\n0.912797 0.190993 0.056483 O\n0.305804 0.442376 0.916703 O\n0.683885 0.691792 0.791680 O\n0.053812 0.941960 0.665486 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.866448151655944,
"density_atomic": 0.10598437933297153,
"volume": 301.9312864914317,
"volume_molar": 5.682102209685277,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -227.76073672,
"energy_per_atom": -7.1175230225,
"energy_above_hull": null,
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"energy_uncorrected": -205.09273672,
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"updated_at": "2021-11-28T01:39:19.044000Z",
"spacegroup": 2
},
{
"id": "mp-1781",
"created_at": "2022-09-04T14:48:22.730283Z",
"structure_string": "Nd2 Ru4\n1.0\n0.000000 3.840877 3.840877\n3.840877 0.000000 3.840877\n3.840877 3.840877 0.000000\nNd Ru\n2 4\ndirect\n0.750000 0.750000 0.750000 Nd\n0.500000 0.500000 0.500000 Nd\n0.125000 0.125000 0.625000 Ru\n0.125000 0.625000 0.125000 Ru\n0.125000 0.125000 0.125000 Ru\n0.625000 0.125000 0.125000 Ru\n",
"nsites": 6,
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"elements": [
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"Ru"
],
"chemical_system": "Nd-Ru",
"density": 10.151102527995517,
"density_atomic": 0.05294562215753696,
"volume": 113.3238170692812,
"volume_molar": 11.374199630861701,
"formula_full": "Nd2 Ru4",
"formula_reduced": "NdRu2",
"formula_anonymous": "AB2",
"energy": -47.45075726,
"energy_per_atom": -7.908459543333334,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -47.45075726,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0006689,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:42.301000Z",
"spacegroup": 227
},
{
"id": "mp-697575",
"created_at": "2022-09-04T14:48:22.733179Z",
"structure_string": "Rb8 Zn4 H16\n1.0\n6.091142 0.000000 0.000000\n0.000000 8.210884 0.000000\n0.000000 0.000000 10.694942\nRb Zn H\n8 4 16\ndirect\n0.250000 0.660675 0.093628 Rb\n0.250000 0.160675 0.406372 Rb\n0.750000 0.339325 0.906372 Rb\n0.750000 0.839325 0.593628 Rb\n0.250000 0.985085 0.813693 Rb\n0.250000 0.485085 0.686307 Rb\n0.750000 0.014915 0.186307 Rb\n0.750000 0.514915 0.313693 Rb\n0.250000 0.739775 0.417376 Zn\n0.250000 0.239775 0.082624 Zn\n0.750000 0.260225 0.582624 Zn\n0.750000 0.760225 0.917376 Zn\n0.026492 0.813603 0.347110 H\n0.473508 0.313603 0.152890 H\n0.526492 0.186397 0.652890 H\n0.973508 0.686397 0.847110 H\n0.973508 0.186397 0.652890 H\n0.526492 0.686397 0.847110 H\n0.473508 0.813603 0.347110 H\n0.026492 0.313603 0.152890 H\n0.250000 0.537729 0.408377 H\n0.250000 0.037729 0.091623 H\n0.750000 0.462271 0.591623 H\n0.750000 0.962271 0.908377 H\n0.250000 0.305657 0.934357 H\n0.250000 0.805657 0.565643 H\n0.750000 0.694343 0.065643 H\n0.750000 0.194343 0.434357 H\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Zn",
"H"
],
"chemical_system": "H-Rb-Zn",
"density": 2.984927373545256,
"density_atomic": 0.05234689869525873,
"volume": 534.8931970736993,
"volume_molar": 11.50429330122942,
"formula_full": "Rb8 Zn4 H16",
"formula_reduced": "Rb2ZnH4",
"formula_anonymous": "AB2C4",
"energy": -76.27117295000001,
"energy_per_atom": -2.7239704625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -73.40717295,
"band_gap": 4.0139,
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"total_magnetization": 3.85e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:28.965000Z",
"spacegroup": 62
},
{
"id": "mp-1400",
"created_at": "2022-09-04T14:48:22.737372Z",
"structure_string": "Hf2 W4\n1.0\n0.000000 3.813462 3.813462\n3.813462 0.000000 3.813462\n3.813462 3.813462 0.000000\nHf W\n2 4\ndirect\n0.000000 0.000000 0.000000 Hf\n0.250000 0.250000 0.250000 Hf\n0.625000 0.625000 0.625000 W\n0.125000 0.625000 0.625000 W\n0.625000 0.125000 0.625000 W\n0.625000 0.625000 0.125000 W\n",
"nsites": 6,
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"elements": [
"Hf",
"W"
],
"chemical_system": "Hf-W",
"density": 16.35379952578737,
"density_atomic": 0.05409572994075858,
"volume": 110.91448449943705,
"volume_molar": 11.132377299640801,
"formula_full": "Hf2 W4",
"formula_reduced": "HfW2",
"formula_anonymous": "AB2",
"energy": -72.78108055,
"energy_per_atom": -12.130180091666666,
"energy_above_hull": null,
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"energy_uncorrected": -72.78108055,
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"updated_at": "2021-11-28T01:39:07.859000Z",
"spacegroup": 227
},
{
"id": "mp-5589",
"created_at": "2022-09-04T14:48:22.745798Z",
"structure_string": "Sr1 Mn2 P2\n1.0\n1.925863 -3.335693 0.000000\n1.925863 3.335693 0.000000\n0.000000 0.000000 7.125747\nSr Mn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.387774 Mn\n0.333333 0.666667 0.612226 Mn\n0.666667 0.333333 0.705941 P\n0.333333 0.666667 0.294059 P\n",
"nsites": 5,
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"elements": [
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"Mn",
"P"
],
"chemical_system": "Mn-P-Sr",
"density": 4.70565654039031,
"density_atomic": 0.05461326572531887,
"volume": 91.55284771190648,
"volume_molar": 11.026882717998895,
"formula_full": "Sr1 Mn2 P2",
"formula_reduced": "Sr(MnP)2",
"formula_anonymous": "AB2C2",
"energy": -33.98223887,
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"updated_at": "2021-11-28T01:39:40.287000Z",
"spacegroup": 164
},
{
"id": "mp-1180220",
"created_at": "2022-09-04T14:48:22.749006Z",
"structure_string": "N4 O4\n1.0\n3.554276 0.000000 0.000000\n0.000000 4.588930 0.000000\n0.000000 0.000000 7.595227\nN O\n4 4\ndirect\n0.535867 0.488471 0.387103 N\n0.964133 0.511529 0.887103 N\n0.464133 0.988471 0.112897 N\n0.035867 0.011529 0.612897 N\n0.749508 0.512782 0.770966 O\n0.750492 0.487218 0.270966 O\n0.250492 0.012782 0.729034 O\n0.249508 0.987218 0.229034 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "N-O",
"density": 1.608849059062051,
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"volume": 123.8806114362392,
"volume_molar": 9.32533099379873,
"formula_full": "N4 O4",
"formula_reduced": "NO",
"formula_anonymous": "AB",
"energy": -52.90257296,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:24.970000Z",
"spacegroup": 19
}
]
}