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{
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{
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{
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{
"id": "mp-755172",
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"structure_string": "Li5 V3 Fe2 O10\n1.0\n5.103802 0.129231 0.037743\n-1.103691 5.123114 -0.130302\n-1.675691 -2.704765 7.273745\nLi V Fe O\n5 3 2 10\ndirect\n0.205667 0.925731 0.414195 Li\n0.389702 0.281938 0.775590 Li\n0.500000 0.500000 0.500000 Li\n0.610298 0.718062 0.224410 Li\n0.794333 0.074269 0.585805 Li\n0.699934 0.897788 0.894402 V\n0.300066 0.102212 0.105598 V\n0.000000 0.500000 0.000000 V\n0.092524 0.673204 0.672771 Fe\n0.907476 0.326796 0.327229 Fe\n0.056318 0.109605 0.865772 O\n0.340372 0.727453 0.955483 O\n0.146312 0.299810 0.549890 O\n0.233094 0.472690 0.228859 O\n0.468040 0.894866 0.674717 O\n0.531960 0.105134 0.325283 O\n0.766906 0.527310 0.771141 O\n0.853688 0.700190 0.450110 O\n0.659628 0.272547 0.044517 O\n0.943682 0.890395 0.134228 O\n",
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{
"id": "mp-984872",
"created_at": "2022-09-04T14:47:37.083334Z",
"structure_string": "Cs2 Pb4 Cl10\n1.0\n-4.136571 4.136571 7.666399\n4.136571 -4.136571 7.666399\n4.136571 4.136571 -7.666399\nCs Pb Cl\n2 4 10\ndirect\n0.250000 0.250000 0.000000 Cs\n0.750000 0.750000 0.000000 Cs\n0.830273 0.330273 0.160545 Pb\n0.669727 0.830273 0.500000 Pb\n0.330273 0.169727 0.500000 Pb\n0.169727 0.669727 0.839455 Pb\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n0.967526 0.776264 0.500000 Cl\n0.776264 0.276264 0.808738 Cl\n0.467526 0.967526 0.191262 Cl\n0.276264 0.467526 0.500000 Cl\n0.723736 0.532474 0.500000 Cl\n0.532474 0.032474 0.808738 Cl\n0.223736 0.723736 0.191262 Cl\n0.032474 0.223736 0.500000 Cl\n",
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{
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"structure_string": "Li4 Mn4 F16\n1.0\n4.906830 0.000000 0.065995\n0.000000 5.530589 0.000000\n-0.352186 0.000000 10.242182\nLi Mn F\n4 4 16\ndirect\n0.000000 0.075843 0.750000 Li\n0.000000 0.924157 0.250000 Li\n0.500000 0.436830 0.750000 Li\n0.500000 0.563170 0.250000 Li\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.170018 0.381567 0.853981 F\n0.214584 0.887327 0.892458 F\n0.170018 0.618433 0.353981 F\n0.214584 0.112673 0.392458 F\n0.284966 0.647096 0.596821 F\n0.326233 0.156143 0.636367 F\n0.284966 0.352904 0.096821 F\n0.326233 0.843857 0.136367 F\n0.673767 0.156143 0.863633 F\n0.715034 0.647096 0.903179 F\n0.673767 0.843857 0.363633 F\n0.715034 0.352904 0.403179 F\n0.785416 0.887327 0.607542 F\n0.829982 0.381567 0.646019 F\n0.785416 0.112673 0.107542 F\n0.829982 0.618433 0.146019 F\n",
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{
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"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0066476,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.855000Z",
"spacegroup": 139
},
{
"id": "mp-1245878",
"created_at": "2022-09-04T14:47:36.915742Z",
"structure_string": "Co2 Ni1 N2\n1.0\n0.000000 -2.784831 0.000000\n-2.785377 0.000000 0.000000\n1.392688 1.392416 -5.893820\nCo Ni N\n2 1 2\ndirect\n0.818690 0.818690 0.137379 Co\n0.181310 0.181310 0.862621 Co\n0.500000 0.500000 0.500000 Ni\n0.346185 0.346185 0.192369 N\n0.653815 0.653815 0.807631 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Co",
"Ni",
"N"
],
"chemical_system": "Co-N-Ni",
"density": 7.430501339159192,
"density_atomic": 0.10936800906621474,
"volume": 45.71720782603665,
"volume_molar": 5.506309213651325,
"formula_full": "Co2 Ni1 N2",
"formula_reduced": "Co2NiN2",
"formula_anonymous": "AB2C2",
"energy": -36.2463061,
"energy_per_atom": -7.249261219999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.5243061,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005449,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.750000Z",
"spacegroup": 139
}
]
}