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{
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{
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{
"id": "mp-505438",
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"structure_string": "Ba2 Gd4 Pd2 O10\n1.0\n6.670092 0.000000 0.000000\n0.000000 6.670092 0.000000\n0.000000 0.000000 5.948659\nBa Gd Pd O\n2 4 2 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.174644 0.325356 0.500000 Gd\n0.825356 0.674644 0.500000 Gd\n0.325356 0.825356 0.500000 Gd\n0.674644 0.174644 0.500000 Gd\n0.000000 0.500000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n0.858735 0.358735 0.255947 O\n0.358735 0.141265 0.255947 O\n0.358735 0.141265 0.744053 O\n0.641265 0.858735 0.744053 O\n0.858735 0.358735 0.744053 O\n0.141265 0.641265 0.255947 O\n0.500000 0.500000 0.500000 O\n0.141265 0.641265 0.744053 O\n0.000000 0.000000 0.500000 O\n0.641265 0.858735 0.255947 O\n",
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{
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"structure_string": "K2 C2 N4\n1.0\n-3.170850 3.170850 3.539411\n3.170850 -3.170850 3.539411\n3.170850 3.170850 -3.539411\nK C N\n2 2 4\ndirect\n0.750000 0.750000 0.000000 K\n0.250000 0.250000 0.000000 K\n0.000000 0.500000 0.500000 C\n0.500000 0.000000 0.500000 C\n0.138005 0.638005 0.776010 N\n0.861995 0.361995 0.223990 N\n0.638005 0.861995 0.500000 N\n0.361995 0.138005 0.500000 N\n",
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{
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"created_at": "2022-09-04T14:41:11.530093Z",
"structure_string": "K1 Cr1 P2 S7\n1.0\n4.886257 4.316351 0.000000\n-4.886257 4.316351 0.000000\n0.000000 0.843567 6.528891\nK Cr P S\n1 1 2 7\ndirect\n0.901620 0.098380 0.500000 K\n0.498528 0.501472 0.000000 Cr\n0.357907 0.049501 0.925077 P\n0.950499 0.642093 0.074923 P\n0.027366 0.972634 0.000000 S\n0.178892 0.520705 0.216264 S\n0.366593 0.310496 0.729372 S\n0.689504 0.633407 0.270628 S\n0.844691 0.510495 0.828151 S\n0.489505 0.155309 0.171849 S\n0.479295 0.821108 0.783736 S\n",
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{
"id": "mp-1219467",
"created_at": "2022-09-04T14:41:11.532834Z",
"structure_string": "Sb2 W2 O14\n1.0\n-3.626165 3.712432 5.238019\n3.626165 -3.712432 5.238019\n3.626165 3.712432 -5.238019\nSb W O\n2 2 14\ndirect\n0.500000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.806601 0.056601 0.750000 O\n0.425462 0.675462 0.750000 O\n0.819049 0.688430 0.754109 O\n0.434321 0.064940 0.745891 O\n0.819049 0.064940 0.130619 O\n0.434321 0.688430 0.369381 O\n0.193399 0.943399 0.250000 O\n0.574538 0.324538 0.250000 O\n0.180951 0.311570 0.245891 O\n0.565679 0.935060 0.254109 O\n0.180951 0.935060 0.869381 O\n0.565679 0.311570 0.630619 O\n0.873998 0.623998 0.250000 O\n0.126002 0.376002 0.750000 O\n",
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{
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"structure_string": "Ba2 Sr1 Np1\n1.0\n4.464612 4.456445 0.007227\n-0.007884 4.472506 4.561946\n4.417664 0.054645 4.498691\nBa Sr Np\n2 1 1\ndirect\n0.750850 0.750228 0.747787 Ba\n0.249143 0.249796 0.252214 Ba\n0.499993 0.500016 0.500004 Sr\n0.000013 0.999961 0.999995 Np\n",
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{
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"structure_string": "Si24 O48\n1.0\n8.686793 -15.045967 0.000000\n8.686793 15.045967 0.000000\n0.000000 0.000000 13.025810\nSi O\n24 48\ndirect\n0.874165 0.437082 0.166667 Si\n0.836350 0.276142 0.283817 Si\n0.125835 0.562918 0.166667 Si\n0.836350 0.560208 0.049517 Si\n0.620165 0.000000 0.500000 Si\n0.276142 0.439792 0.950483 Si\n0.562918 0.125835 0.500000 Si\n0.439792 0.163650 0.617150 Si\n0.276142 0.836350 0.382850 Si\n0.379835 0.379835 0.833333 Si\n0.163650 0.439792 0.049517 Si\n0.379835 0.000000 0.500000 Si\n0.620165 0.620165 0.833333 Si\n0.000000 0.620165 0.166667 Si\n0.437082 0.562918 0.833333 Si\n0.560208 0.836350 0.617150 Si\n0.437082 0.874165 0.500000 Si\n0.723858 0.560208 0.950483 Si\n0.000000 0.379835 0.166667 Si\n0.439792 0.276142 0.716183 Si\n0.163650 0.723858 0.283817 Si\n0.560208 0.723858 0.716183 Si\n0.723858 0.163650 0.382850 Si\n0.562918 0.437082 0.833333 Si\n0.253568 0.431754 0.076150 O\n0.934564 0.529735 0.232539 O\n0.295847 0.362285 0.907038 O\n0.538241 0.181356 0.581761 O\n0.362285 0.295847 0.759629 O\n0.461759 0.818644 0.581761 O\n0.704153 0.637715 0.907038 O\n0.568246 0.746432 0.590516 O\n0.404828 0.934564 0.565872 O\n0.568246 0.821814 0.742817 O\n0.404828 0.470265 0.767461 O\n0.595172 0.065436 0.565872 O\n0.746432 0.568246 0.076150 O\n0.643114 0.461759 0.915094 O\n0.595172 0.529735 0.767461 O\n0.470265 0.065436 0.434128 O\n0.529735 0.595172 0.899205 O\n0.065436 0.470265 0.232539 O\n0.821814 0.568246 0.923850 O\n0.356886 0.538241 0.915094 O\n0.362285 0.066438 0.573705 O\n0.066438 0.704153 0.240371 O\n0.643114 0.181356 0.418239 O\n0.746432 0.178186 0.257183 O\n0.821814 0.253568 0.409484 O\n0.637715 0.704153 0.759629 O\n0.253568 0.821814 0.257183 O\n0.818644 0.356886 0.248428 O\n0.704153 0.066438 0.426295 O\n0.431754 0.178186 0.742817 O\n0.065436 0.595172 0.100795 O\n0.431754 0.253568 0.590516 O\n0.181356 0.643114 0.248428 O\n0.637715 0.933562 0.573705 O\n0.529735 0.934564 0.434128 O\n0.356886 0.818644 0.418239 O\n0.934564 0.404828 0.100795 O\n0.066438 0.362285 0.092962 O\n0.933562 0.295847 0.240371 O\n0.295847 0.933562 0.426295 O\n0.538241 0.356886 0.751572 O\n0.178186 0.746432 0.409484 O\n0.470265 0.404828 0.899205 O\n0.181356 0.538241 0.084906 O\n0.461759 0.643114 0.751572 O\n0.178186 0.431754 0.923850 O\n0.818644 0.461759 0.084906 O\n0.933562 0.637715 0.092962 O\n",
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{
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"created_at": "2022-09-04T14:41:12.145658Z",
"structure_string": "Li6 Ni1 Cl8\n1.0\n0.000000 5.135339 5.135339\n5.135339 0.000000 5.135339\n5.135339 5.135339 0.000000\nLi Ni Cl\n6 1 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Ni\n0.250000 0.250000 0.250000 Cl\n0.750000 0.750000 0.750000 Cl\n0.765642 0.234358 0.234358 Cl\n0.234358 0.765642 0.765642 Cl\n0.234358 0.765642 0.234358 Cl\n0.765642 0.234358 0.765642 Cl\n0.234358 0.234358 0.765642 Cl\n0.765642 0.765642 0.234358 Cl\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Li",
"Ni",
"Cl"
],
"chemical_system": "Cl-Li-Ni",
"density": 2.353973537729073,
"density_atomic": 0.05538012214608954,
"volume": 270.85530726044396,
"volume_molar": 10.874191906102954,
"formula_full": "Li6 Ni1 Cl8",
"formula_reduced": "Li6NiCl8",
"formula_anonymous": "AB6C8",
"energy": -60.51454513,
"energy_per_atom": -4.034303008666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.60254513,
"band_gap": 1.3726,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0070987,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.020000Z",
"spacegroup": 225
},
{
"id": "mp-979962",
"created_at": "2022-09-04T14:41:12.147039Z",
"structure_string": "Ac1 Yb1 Cd2\n1.0\n0.000000 3.966043 3.966043\n3.966043 0.000000 3.966043\n3.966043 3.966043 0.000000\nAc Yb Cd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Yb\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ac",
"Yb",
"Cd"
],
"chemical_system": "Ac-Cd-Yb",
"density": 8.316315571385807,
"density_atomic": 0.032059573469196356,
"volume": 124.76772355824697,
"volume_molar": 18.784219839313284,
"formula_full": "Ac1 Yb1 Cd2",
"formula_reduced": "AcYbCd2",
"formula_anonymous": "ABC2",
"energy": -8.96025177,
"energy_per_atom": -2.2400629425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.96025177,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016906,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.282000Z",
"spacegroup": 225
}
]
}