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{
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{
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{
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{
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"structure_string": "K1 La1 Hf1 Cr1 O6\n1.0\n-0.000000 -4.000469 -4.000469\n4.000469 0.000000 -4.000469\n4.000469 -4.000469 -0.000000\nK La Hf Cr O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 -0.000000 Cr\n0.757001 0.242999 0.242999 O\n0.242999 0.757001 0.757001 O\n0.757001 0.242999 0.757001 O\n0.242999 0.757001 0.242999 O\n0.757001 0.757001 0.242999 O\n0.242999 0.242999 0.757001 O\n",
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"formula_full": "K1 La1 Hf1 Cr1 O6",
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"spacegroup": 216
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{
"id": "mp-1226706",
"created_at": "2022-09-04T14:41:09.553109Z",
"structure_string": "Cd1 Ni1 O2\n1.0\n3.220871 0.000000 0.000000\n0.000000 3.220871 0.000000\n0.000000 0.000000 4.552459\nCd Ni O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-1029950",
"created_at": "2022-09-04T14:41:09.557668Z",
"structure_string": "Te4 Mo2 W2 S4\n1.0\n1.680486 -2.910687 0.000000\n1.680486 2.910687 0.000000\n0.000000 0.000000 40.194805\nTe Mo W S\n4 2 2 4\ndirect\n0.333333 0.666667 0.331110 Te\n0.666667 0.333333 0.044698 Te\n0.666667 0.333333 0.138669 Te\n0.333333 0.666667 0.236477 Te\n0.333333 0.666667 0.091671 Mo\n0.333333 0.666667 0.469907 Mo\n0.666667 0.333333 0.283820 W\n0.666667 0.333333 0.657546 W\n0.333333 0.666667 0.695288 S\n0.666667 0.333333 0.432252 S\n0.666667 0.333333 0.507511 S\n0.333333 0.666667 0.619798 S\n",
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{
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{
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"structure_string": "Ce2 Sb4 Se8\n1.0\n4.626464 7.186513 0.000000\n-4.626464 7.186513 0.000000\n0.000000 1.684283 7.929290\nCe Sb Se\n2 4 8\ndirect\n0.863824 0.863824 0.125731 Ce\n0.136176 0.136176 0.874269 Ce\n0.523593 0.523593 0.812448 Sb\n0.476407 0.476407 0.187552 Sb\n0.222231 0.222231 0.438013 Sb\n0.777769 0.777769 0.561987 Sb\n0.672735 0.672735 0.340577 Se\n0.327265 0.327265 0.659423 Se\n0.958574 0.958574 0.790526 Se\n0.041426 0.041426 0.209474 Se\n0.525961 0.142428 0.224686 Se\n0.142428 0.525961 0.224686 Se\n0.474039 0.857572 0.775314 Se\n0.857572 0.474039 0.775314 Se\n",
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{
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"structure_string": "Li6 Mn2 P4 O16\n1.0\n4.745789 0.000000 0.000000\n-2.369094 -4.497143 0.000000\n0.034431 2.326713 -13.591118\nLi Mn P O\n6 2 4 16\ndirect\n0.678593 0.012616 0.660756 Li\n0.654858 0.010538 0.161278 Li\n0.344016 0.993020 0.838740 Li\n0.321185 0.988656 0.340879 Li\n0.019084 0.501129 0.749972 Li\n0.979182 0.501229 0.250436 Li\n0.000805 0.004402 0.499488 Mn\n0.999586 0.000635 0.000269 Mn\n0.652322 0.548064 0.883589 P\n0.661269 0.549891 0.383491 P\n0.338609 0.456949 0.615982 P\n0.346809 0.452939 0.117115 P\n0.776292 0.361696 0.859497 O\n0.303274 0.363627 0.359827 O\n0.430737 0.284847 0.967917 O\n0.787914 0.286460 0.467721 O\n0.472073 0.747984 0.794199 O\n0.324652 0.207615 0.582621 O\n0.863107 0.749101 0.294243 O\n0.045417 0.204213 0.083678 O\n0.954077 0.797777 0.916543 O\n0.136180 0.257409 0.705085 O\n0.675657 0.799320 0.416785 O\n0.526695 0.252702 0.206574 O\n0.212715 0.720931 0.531374 O\n0.569005 0.715940 0.032994 O\n0.696362 0.642052 0.640166 O\n0.222209 0.638653 0.141196 O\n",
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{
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"structure_string": "Gd2 S4\n1.0\n3.894416 0.000000 0.000000\n0.000000 3.894416 0.000000\n0.000000 0.000000 8.036793\nGd S\n2 4\ndirect\n0.000000 0.500000 0.726019 Gd\n0.500000 0.000000 0.273981 Gd\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.000000 S\n0.000000 0.500000 0.366697 S\n0.500000 0.000000 0.633303 S\n",
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{
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"structure_string": "Nb4 Pd6 Se16\n1.0\n3.630114 0.000000 0.000000\n0.000000 10.838806 0.000000\n0.000000 0.000000 15.439152\nNb Pd Se\n4 6 16\ndirect\n0.500000 0.786499 0.883445 Nb\n0.500000 0.213501 0.116555 Nb\n0.500000 0.286499 0.616555 Nb\n0.500000 0.713501 0.383445 Nb\n0.000000 0.000000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.000000 0.619933 0.783784 Pd\n0.000000 0.380067 0.216216 Pd\n0.000000 0.119933 0.716216 Pd\n0.000000 0.880067 0.283784 Pd\n0.000000 0.770613 0.007549 Se\n0.000000 0.229387 0.992451 Se\n0.000000 0.270613 0.492451 Se\n0.000000 0.729387 0.507549 Se\n0.000000 0.955481 0.843224 Se\n0.000000 0.044519 0.156776 Se\n0.000000 0.455481 0.656776 Se\n0.000000 0.544519 0.343224 Se\n0.500000 0.748880 0.718881 Se\n0.500000 0.251120 0.281119 Se\n0.500000 0.248880 0.781119 Se\n0.500000 0.751120 0.218881 Se\n0.500000 0.547143 0.882549 Se\n0.500000 0.452857 0.117451 Se\n0.500000 0.047143 0.617451 Se\n0.500000 0.952857 0.382549 Se\n",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.53164565,
"band_gap": 0.3082000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025211,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.228000Z",
"spacegroup": 55
},
{
"id": "mp-774694",
"created_at": "2022-09-04T14:41:09.755771Z",
"structure_string": "Li2 Ni3 Sn1 O8\n1.0\n5.975791 0.078041 0.055184\n3.055481 5.136166 0.055184\n3.055481 1.764083 4.824029\nLi Ni Sn O\n2 3 1 8\ndirect\n0.120595 0.120595 0.120595 Li\n0.879405 0.879405 0.879405 Li\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Sn\n0.264974 0.264974 0.264974 O\n0.254358 0.254358 0.715410 O\n0.254358 0.715410 0.254358 O\n0.715410 0.254358 0.254358 O\n0.284590 0.745642 0.745642 O\n0.745642 0.284590 0.745642 O\n0.745642 0.745642 0.284590 O\n0.735026 0.735026 0.735026 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Ni",
"Sn",
"O"
],
"chemical_system": "Li-Ni-O-Sn",
"density": 4.974133442372124,
"density_atomic": 0.09603855122474471,
"volume": 145.7747937829454,
"volume_molar": 6.270545195863358,
"formula_full": "Li2 Ni3 Sn1 O8",
"formula_reduced": "Li2Ni3SnO8",
"formula_anonymous": "AB2C3D8",
"energy": -85.02601972,
"energy_per_atom": -6.073287122857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.90701972,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9987474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.764000Z",
"spacegroup": 166
}
]
}