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{
"id": "mp-1104378",
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"structure_string": "Sr2 Al4 S8\n1.0\n2.982415 -5.308945 0.000000\n2.982415 5.308945 0.000000\n0.000000 0.000000 10.681450\nSr Al S\n2 4 8\ndirect\n0.500000 0.500000 0.750000 Sr\n0.500000 0.500000 0.250000 Sr\n0.761878 0.240430 0.500000 Al\n0.238122 0.759570 0.500000 Al\n0.759570 0.238122 0.000000 Al\n0.240430 0.761878 0.000000 Al\n0.355298 0.178282 0.500000 S\n0.644702 0.821718 0.500000 S\n0.821718 0.644702 0.000000 S\n0.178282 0.355298 0.000000 S\n0.500000 0.000000 0.838957 S\n0.000000 0.500000 0.661043 S\n0.500000 0.000000 0.161043 S\n0.000000 0.500000 0.338957 S\n",
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{
"id": "mp-1104379",
"created_at": "2022-09-04T14:42:56.038653Z",
"structure_string": "Rb2 Mn2 Cl6 O4\n1.0\n6.833440 0.000000 0.000000\n-2.433036 6.512260 0.000000\n-3.136659 -2.120657 8.297830\nRb Mn Cl O\n2 2 6 4\ndirect\n0.728666 0.072675 0.808396 Rb\n0.271334 0.927325 0.191604 Rb\n0.993646 0.664121 0.674078 Mn\n0.006354 0.335879 0.325922 Mn\n0.784068 0.592959 0.826930 Cl\n0.215932 0.407041 0.173070 Cl\n0.213831 0.015306 0.810495 Cl\n0.786169 0.984694 0.189505 Cl\n0.785089 0.298655 0.502840 Cl\n0.214911 0.701345 0.497160 Cl\n0.188763 0.591787 0.804910 O\n0.811237 0.408213 0.195090 O\n0.200095 0.259042 0.455951 O\n0.799905 0.740958 0.544049 O\n",
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"formula_full": "Rb2 Mn2 Cl6 O4",
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{
"id": "mp-1104380",
"created_at": "2022-09-04T14:44:15.889100Z",
"structure_string": "Nd2 Mg10 Ni2\n1.0\n4.144551 0.000000 0.000000\n-2.072275 5.212564 0.000000\n0.000000 0.000000 14.304070\nNd Mg Ni\n2 10 2\ndirect\n0.614545 0.229090 0.250000 Nd\n0.385455 0.770910 0.750000 Nd\n0.900838 0.801676 0.357975 Mg\n0.099162 0.198324 0.642025 Mg\n0.900838 0.801676 0.142025 Mg\n0.099162 0.198324 0.857975 Mg\n0.205565 0.411131 0.425639 Mg\n0.794435 0.588869 0.574361 Mg\n0.205565 0.411131 0.074361 Mg\n0.794435 0.588869 0.925639 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.316356 0.632711 0.250000 Ni\n0.683644 0.367289 0.750000 Ni\n",
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"elements": [
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"density": 3.4870026480719183,
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"volume": 309.021371155294,
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"formula_full": "Nd2 Mg10 Ni2",
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"spacegroup": 63
},
{
"id": "mp-1104381",
"created_at": "2022-09-04T14:39:38.374501Z",
"structure_string": "Ni2 Rh4 S8\n1.0\n-4.867785 -4.867785 0.000000\n-4.867785 0.000000 -4.867785\n0.000000 -4.867785 -4.867785\nNi Rh S\n2 4 8\ndirect\n0.375000 0.375000 0.375000 Ni\n0.625000 0.625000 0.625000 Ni\n0.000000 0.000000 0.500000 Rh\n0.000000 0.500000 0.000000 Rh\n0.500000 0.000000 0.000000 Rh\n0.000000 0.000000 0.000000 Rh\n0.244648 0.244648 0.766055 S\n0.244648 0.766055 0.244648 S\n0.766055 0.244648 0.244648 S\n0.244648 0.244648 0.244648 S\n0.755352 0.755352 0.233945 S\n0.755352 0.233945 0.755352 S\n0.233945 0.755352 0.755352 S\n0.755352 0.755352 0.755352 S\n",
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"volume": 230.68755173715985,
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"formula_full": "Ni2 Rh4 S8",
"formula_reduced": "Ni(RhS2)2",
"formula_anonymous": "AB2C4",
"energy": -84.44703134,
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"spacegroup": 227
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{
"id": "mp-1104382",
"created_at": "2022-09-04T14:40:03.403016Z",
"structure_string": "Cr4 Ga2 S8\n1.0\n0.000000 5.060480 5.060480\n5.060480 0.000000 5.060480\n5.060480 5.060480 0.000000\nCr Ga S\n4 2 8\ndirect\n0.625000 0.625000 0.125000 Cr\n0.625000 0.125000 0.625000 Cr\n0.125000 0.625000 0.625000 Cr\n0.625000 0.625000 0.625000 Cr\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Ga\n0.863971 0.863971 0.408088 S\n0.863971 0.408088 0.863971 S\n0.408088 0.863971 0.863971 S\n0.863971 0.863971 0.863971 S\n0.386029 0.386029 0.841912 S\n0.386029 0.841912 0.386029 S\n0.841912 0.386029 0.386029 S\n0.386029 0.386029 0.386029 S\n",
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"elements": [
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"chemical_system": "Cr-Ga-S",
"density": 3.8694143389476188,
"density_atomic": 0.05401605983262979,
"volume": 259.18217736316524,
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"formula_full": "Cr4 Ga2 S8",
"formula_reduced": "Cr2GaS4",
"formula_anonymous": "AB2C4",
"energy": -91.09130703,
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"updated_at": "2021-11-28T01:35:04.511000Z",
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},
{
"id": "mp-1104384",
"created_at": "2022-09-04T14:48:25.719534Z",
"structure_string": "Cs4 Mo2 S4 O4\n1.0\n3.943788 6.051353 0.000000\n-3.943788 6.051353 0.000000\n0.000000 5.186054 9.009747\nCs Mo S O\n4 2 4 4\ndirect\n0.761430 0.649308 0.664419 Cs\n0.350692 0.238570 0.835581 Cs\n0.238570 0.350692 0.335581 Cs\n0.649308 0.761430 0.164419 Cs\n0.081748 0.918252 0.750000 Mo\n0.918252 0.081748 0.250000 Mo\n0.234793 0.739086 0.932070 S\n0.260914 0.765207 0.567930 S\n0.765207 0.260914 0.067930 S\n0.739086 0.234793 0.432070 S\n0.093201 0.185579 0.679830 O\n0.814421 0.906799 0.820170 O\n0.906799 0.814421 0.320170 O\n0.185579 0.093201 0.179830 O\n",
"nsites": 14,
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"elements": [
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"density": 3.5360780774027343,
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"formula_full": "Cs4 Mo2 S4 O4",
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"updated_at": "2021-11-28T01:39:37.104000Z",
"spacegroup": 15
},
{
"id": "mp-1104385",
"created_at": "2022-09-04T14:48:23.949310Z",
"structure_string": "Mn2 Mo2 N1 O10\n1.0\n2.972084 4.969479 0.000000\n-2.972084 4.969479 0.000000\n0.000000 3.588947 7.649533\nMn Mo N O\n2 2 1 10\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.573206 0.573206 0.240392 Mo\n0.426794 0.426794 0.759608 Mo\n0.000000 0.000000 0.000000 N\n0.194948 0.194948 0.409056 O\n0.805052 0.805052 0.590944 O\n0.210761 0.693532 0.295625 O\n0.693532 0.210761 0.295625 O\n0.789239 0.306468 0.704375 O\n0.306468 0.789239 0.704375 O\n0.684717 0.684717 0.019414 O\n0.315283 0.315283 0.980586 O\n0.681560 0.681560 0.382436 O\n0.318440 0.318440 0.617564 O\n",
"nsites": 15,
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"formula_full": "Mn2 Mo2 N1 O10",
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"spacegroup": 12
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{
"id": "mp-1104386",
"created_at": "2022-09-04T14:41:04.777305Z",
"structure_string": "Li6 P1 Cl1 O5\n1.0\n0.000000 4.168891 4.168891\n4.168891 0.000000 4.168891\n4.168892 4.168891 0.000000\nLi P Cl O\n6 1 1 5\ndirect\n0.982789 0.517211 0.982789 Li\n0.517211 0.982789 0.982789 Li\n0.517211 0.517211 0.982789 Li\n0.517211 0.982789 0.517211 Li\n0.982789 0.982789 0.517211 Li\n0.982789 0.517211 0.517211 Li\n0.500000 0.500000 0.500000 P\n0.000000 0.000000 0.000000 Cl\n0.824012 0.391996 0.391996 O\n0.391996 0.824012 0.391996 O\n0.391996 0.391996 0.391996 O\n0.391996 0.391996 0.824012 O\n0.750000 0.750000 0.750000 O\n",
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"formula_full": "Li6 P1 Cl1 O5",
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{
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"formula_full": "Y9 Pd6",
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{
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"created_at": "2022-09-04T14:42:20.531233Z",
"structure_string": "Eu2 Ga4 Se8\n1.0\n3.184965 -5.485873 0.000000\n3.184965 5.485873 0.000000\n0.000000 0.000000 11.079658\nEu Ga Se\n2 4 8\ndirect\n0.500000 0.500000 0.750000 Eu\n0.500000 0.500000 0.250000 Eu\n0.762356 0.239494 0.500000 Ga\n0.237644 0.760506 0.500000 Ga\n0.760506 0.237644 0.000000 Ga\n0.239494 0.762356 0.000000 Ga\n0.348719 0.189161 0.500000 Se\n0.651281 0.810839 0.500000 Se\n0.810839 0.651281 0.000000 Se\n0.189161 0.348719 0.000000 Se\n0.500000 0.000000 0.830524 Se\n0.000000 0.500000 0.669476 Se\n0.500000 0.000000 0.169476 Se\n0.000000 0.500000 0.330524 Se\n",
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"formula_full": "Eu2 Ga4 Se8",
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{
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"structure_string": "Lu1 Zn12\n1.0\n-4.356275 4.356275 2.700667\n4.356275 -4.356275 2.700667\n4.356275 4.356275 -2.700667\nLu Zn\n1 12\ndirect\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.000000 0.350776 0.350776 Zn\n0.000000 0.649224 0.649224 Zn\n0.649224 0.000000 0.649224 Zn\n0.350776 0.000000 0.350776 Zn\n0.500000 0.282309 0.782309 Zn\n0.500000 0.717691 0.217691 Zn\n0.717691 0.500000 0.217691 Zn\n0.282309 0.500000 0.782309 Zn\n",
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{
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"structure_string": "Sm3 Al11\n1.0\n-2.163240 5.003605 6.464392\n2.163240 -5.003605 6.464392\n2.163240 5.003605 -6.464392\nSm Al\n3 11\ndirect\n0.000000 0.000000 0.000000 Sm\n0.317428 0.317428 0.000000 Sm\n0.682572 0.682572 0.000000 Sm\n0.500000 0.000000 0.500000 Al\n0.284799 0.500000 0.784799 Al\n0.715201 0.500000 0.215201 Al\n0.963810 0.334103 0.629706 Al\n0.036190 0.665897 0.370294 Al\n0.704397 0.334103 0.370294 Al\n0.295603 0.665897 0.629706 Al\n0.862856 0.137145 0.725711 Al\n0.137144 0.862855 0.274289 Al\n0.411433 0.137145 0.274289 Al\n0.588567 0.862855 0.725711 Al\n",
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"Al"
],
"chemical_system": "Al-Sm",
"density": 4.437147163443708,
"density_atomic": 0.05002103085406223,
"volume": 279.88227673366816,
"volume_molar": 12.039217619424447,
"formula_full": "Sm3 Al11",
"formula_reduced": "Sm3Al11",
"formula_anonymous": "A3B11",
"energy": -60.53815624999999,
"energy_per_atom": -4.3241540178571425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.53815624999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002411,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.146000Z",
"spacegroup": 71
}
]
}