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{
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{
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"created_at": "2022-09-04T14:39:07.978317Z",
"structure_string": "K12 Nb12 B8 O48\n1.0\n4.050160 0.000000 0.000000\n0.000000 15.431269 0.000000\n0.000000 0.000000 17.805399\nK Nb B O\n12 12 8 48\ndirect\n0.508618 0.701501 0.883837 K\n0.496866 0.201653 0.133649 K\n0.503134 0.798347 0.633649 K\n0.503134 0.201653 0.633649 K\n0.493172 0.500000 0.081080 K\n0.491382 0.298499 0.383837 K\n0.485267 0.000000 0.331053 K\n0.491382 0.701501 0.383837 K\n0.508618 0.298499 0.883837 K\n0.514733 0.000000 0.831053 K\n0.496866 0.798347 0.133649 K\n0.506828 0.500000 0.581080 K\n0.035466 0.876461 0.971004 Nb\n0.024311 0.376444 0.721007 Nb\n0.957299 0.000000 0.156357 Nb\n0.964534 0.123539 0.471004 Nb\n0.024311 0.623556 0.721007 Nb\n0.035466 0.123539 0.971004 Nb\n0.042701 0.000000 0.656357 Nb\n0.975689 0.623556 0.221007 Nb\n0.021607 0.500000 0.906555 Nb\n0.975689 0.376444 0.221007 Nb\n0.964534 0.876461 0.471004 Nb\n0.978393 0.500000 0.406555 Nb\n0.996626 0.333339 0.032881 B\n0.009101 0.833262 0.282774 B\n0.990899 0.166738 0.782774 B\n0.003374 0.666661 0.532881 B\n0.996626 0.666661 0.032881 B\n0.990899 0.833262 0.782774 B\n0.009101 0.166738 0.282774 B\n0.003374 0.333339 0.532881 B\n0.000215 0.905985 0.738046 O\n0.995916 0.910427 0.077598 O\n0.500355 0.000000 0.663721 O\n0.008675 0.158415 0.359782 O\n0.975969 0.406031 0.988251 O\n0.008675 0.841585 0.359782 O\n0.999785 0.905985 0.238046 O\n0.020018 0.247808 0.250557 O\n0.000344 0.000000 0.942881 O\n0.979982 0.752192 0.750557 O\n0.006797 0.252202 0.500726 O\n0.493145 0.869181 0.967548 O\n0.020783 0.341795 0.109688 O\n0.481834 0.630799 0.717484 O\n0.479264 0.500000 0.913943 O\n0.506855 0.869181 0.467548 O\n0.020783 0.658205 0.109688 O\n0.004084 0.089573 0.577598 O\n0.993203 0.252202 0.000726 O\n0.506855 0.130819 0.467548 O\n0.493145 0.130819 0.967548 O\n0.518166 0.630799 0.217484 O\n0.999656 0.000000 0.442881 O\n0.020018 0.752192 0.250557 O\n0.995916 0.089573 0.077598 O\n0.987378 0.410357 0.827721 O\n0.499645 0.000000 0.163721 O\n0.004084 0.910427 0.577598 O\n0.999785 0.094015 0.238046 O\n0.987378 0.589643 0.827721 O\n0.012622 0.410357 0.327721 O\n0.975969 0.593969 0.988251 O\n0.979217 0.658205 0.609688 O\n0.518166 0.369201 0.217484 O\n0.000215 0.094015 0.738046 O\n0.011057 0.500000 0.193038 O\n0.979982 0.247808 0.750557 O\n0.520736 0.500000 0.413943 O\n0.024031 0.593969 0.488251 O\n0.979217 0.341795 0.609688 O\n0.481834 0.369201 0.717484 O\n0.006797 0.747798 0.500726 O\n0.991325 0.158415 0.859782 O\n0.012622 0.589643 0.327721 O\n0.991325 0.841585 0.859782 O\n0.024031 0.406031 0.488251 O\n0.993203 0.747798 0.000726 O\n0.988943 0.500000 0.693038 O\n",
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{
"id": "mp-770632",
"created_at": "2022-09-04T14:39:08.004816Z",
"structure_string": "Li6 Cr2 O8\n1.0\n6.402270 -0.000007 0.000230\n-0.000006 5.463260 0.000156\n0.000179 0.000143 5.025534\nLi Cr O\n6 2 8\ndirect\n0.000006 0.159678 0.490084 Li\n0.246903 0.331750 0.991223 Li\n0.253094 0.668260 0.491277 Li\n0.500023 0.840359 0.990050 Li\n0.746904 0.668285 0.491260 Li\n0.753106 0.331755 0.991242 Li\n0.000010 0.828219 0.998899 Cr\n0.499981 0.171803 0.498236 Cr\n0.999981 0.128066 0.887434 O\n0.000027 0.818869 0.342692 O\n0.225806 0.684512 0.892014 O\n0.274099 0.315511 0.391807 O\n0.500018 0.181131 0.842088 O\n0.499940 0.871693 0.387280 O\n0.725866 0.315560 0.391920 O\n0.774235 0.684549 0.891962 O\n",
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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:39:08.014195Z",
"structure_string": "Er3 Ni9\n1.0\n8.187004 -2.464951 0.000000\n8.187004 2.464951 0.000000\n7.444854 0.000000 4.204422\nEr Ni\n3 9\ndirect\n0.000000 0.000000 0.000000 Er\n0.861391 0.861391 0.861391 Er\n0.138609 0.138609 0.138609 Er\n0.500000 0.500000 0.500000 Ni\n0.666887 0.666887 0.666887 Ni\n0.333113 0.333113 0.333113 Ni\n0.416940 0.919295 0.416940 Ni\n0.416940 0.416940 0.919295 Ni\n0.919295 0.416940 0.416940 Ni\n0.583060 0.080705 0.583060 Ni\n0.583060 0.583060 0.080705 Ni\n0.080705 0.583060 0.583060 Ni\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Er",
"Ni"
],
"chemical_system": "Er-Ni",
"density": 10.079155707139083,
"density_atomic": 0.07071501818764052,
"volume": 169.69521195848813,
"volume_molar": 8.516070439267091,
"formula_full": "Er3 Ni9",
"formula_reduced": "ErNi3",
"formula_anonymous": "AB3",
"energy": -70.9618601,
"energy_per_atom": -5.913488341666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.9618601,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2386097,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.708000Z",
"spacegroup": 166
},
{
"id": "mp-1191105",
"created_at": "2022-09-04T14:39:08.014642Z",
"structure_string": "Re1 Ru2 N10 Cl10\n1.0\n3.991952 6.247857 0.000000\n-3.991952 6.247857 0.000000\n0.000000 2.824132 12.803947\nRe Ru N Cl\n1 2 10 10\ndirect\n0.000000 0.000000 0.500000 Re\n0.407946 0.407946 0.821846 Ru\n0.592054 0.592054 0.178154 Ru\n0.186660 0.327100 0.711901 N\n0.327100 0.186660 0.711901 N\n0.813340 0.672900 0.288099 N\n0.672900 0.813340 0.288099 N\n0.191738 0.538881 0.896551 N\n0.538881 0.191738 0.896551 N\n0.808262 0.461119 0.103449 N\n0.461119 0.808262 0.103449 N\n0.556781 0.556781 0.783053 N\n0.443219 0.443219 0.216947 N\n0.188625 0.188625 0.477873 Cl\n0.811375 0.811375 0.522127 Cl\n0.978448 0.978448 0.681164 Cl\n0.021552 0.021552 0.318836 Cl\n0.291975 0.708025 0.500000 Cl\n0.708025 0.291975 0.500000 Cl\n0.079408 0.079408 0.966383 Cl\n0.920592 0.920592 0.033617 Cl\n0.672785 0.672785 0.815966 Cl\n0.327215 0.327215 0.184034 Cl\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Re",
"Ru",
"N",
"Cl"
],
"chemical_system": "Cl-N-Re-Ru",
"density": 2.295577726227581,
"density_atomic": 0.03601119896003984,
"volume": 638.6902037202972,
"volume_molar": 16.722966560159588,
"formula_full": "Re1 Ru2 N10 Cl10",
"formula_reduced": "ReRu2(NCl)10",
"formula_anonymous": "AB2C10D10",
"energy": -130.17509702,
"energy_per_atom": -5.659786826956522,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.42509702,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6629959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.594000Z",
"spacegroup": 12
},
{
"id": "mp-1080603",
"created_at": "2022-09-04T14:39:08.015748Z",
"structure_string": "Fe7 Co1\n1.0\n-2.860572 2.860572 2.860572\n2.860572 -2.860572 2.860572\n2.860572 2.860572 -2.860572\nFe Co\n7 1\ndirect\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Co\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Fe",
"Co"
],
"chemical_system": "Co-Fe",
"density": 7.978044205166901,
"density_atomic": 0.08544198819714405,
"volume": 93.63078000410347,
"volume_molar": 7.048221708166306,
"formula_full": "Fe7 Co1",
"formula_reduced": "Fe7Co",
"formula_anonymous": "AB7",
"energy": -66.58571239,
"energy_per_atom": -8.32321404875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.58571239,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.5786709,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.560000Z",
"spacegroup": 229
}
]
}