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{
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{
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{
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{
"id": "mp-30027",
"created_at": "2022-09-04T14:43:02.398444Z",
"structure_string": "Rb4 Cr4 Cl12\n1.0\n3.563433 6.244993 0.000000\n-3.563433 6.244993 0.000000\n0.000000 0.922749 12.878182\nRb Cr Cl\n4 4 12\ndirect\n0.684522 0.649753 0.628800 Rb\n0.350247 0.315478 0.871200 Rb\n0.315478 0.350247 0.371200 Rb\n0.649753 0.684522 0.128800 Rb\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.960239 0.039761 0.250000 Cr\n0.039761 0.960239 0.750000 Cr\n0.126535 0.728012 0.140961 Cl\n0.271988 0.873465 0.359039 Cl\n0.873465 0.271988 0.859039 Cl\n0.728012 0.126535 0.640961 Cl\n0.188443 0.646160 0.649717 Cl\n0.353840 0.811557 0.850283 Cl\n0.811557 0.353840 0.350283 Cl\n0.646160 0.188443 0.149717 Cl\n0.853213 0.821218 0.915292 Cl\n0.178782 0.146787 0.584708 Cl\n0.146787 0.178782 0.084708 Cl\n0.821218 0.853213 0.415292 Cl\n",
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{
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{
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{
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{
"id": "mp-1272388",
"created_at": "2022-09-04T14:43:07.614495Z",
"structure_string": "Fe2 Ni2 O6\n1.0\n-2.525772 -4.374966 0.000011\n-2.525908 1.458201 4.582072\n-5.051735 -0.000173 0.000011\nFe Ni O\n2 2 6\ndirect\n0.147725 0.443189 0.704539 Fe\n0.848880 0.546628 0.302247 Fe\n0.646984 0.940954 0.706028 Ni\n0.349661 0.048981 0.300687 Ni\n0.450756 0.258925 0.493668 O\n0.229557 0.747829 0.207059 O\n0.954888 0.747830 0.815554 O\n0.055581 0.258921 0.191826 O\n0.752586 0.258918 0.796663 O\n0.563384 0.747825 0.481728 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Ni-O",
"density": 5.330427562165263,
"density_atomic": 0.09874878981545124,
"volume": 101.26706381606004,
"volume_molar": 6.098445126522162,
"formula_full": "Fe2 Ni2 O6",
"formula_reduced": "FeNiO3",
"formula_anonymous": "ABC3",
"energy": -70.99244788,
"energy_per_atom": -7.099244788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.27644788,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9991163,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.421000Z",
"spacegroup": 146
},
{
"id": "mp-1247469",
"created_at": "2022-09-04T14:43:06.688327Z",
"structure_string": "Ta4 Mo4 N12\n1.0\n8.580914 -0.430219 0.470495\n-2.419890 4.817832 -0.880250\n-1.158488 -3.790294 7.088591\nTa Mo N\n4 4 12\ndirect\n0.191665 0.083658 0.998679 Ta\n0.808335 0.916342 0.001321 Ta\n0.916065 0.730614 0.551447 Ta\n0.083935 0.269386 0.448553 Ta\n0.334405 0.680821 0.892439 Mo\n0.665595 0.319179 0.107561 Mo\n0.534911 0.795627 0.363657 Mo\n0.465089 0.204373 0.636343 Mo\n0.801252 0.859317 0.414893 N\n0.198748 0.140683 0.585107 N\n0.875593 0.331598 0.273801 N\n0.124407 0.668402 0.726199 N\n0.656046 0.307387 0.516222 N\n0.343954 0.692613 0.483778 N\n0.559008 0.796388 0.833592 N\n0.440992 0.203612 0.166408 N\n0.041421 0.959494 0.149589 N\n0.958579 0.040506 0.850411 N\n0.633277 0.398486 0.900779 N\n0.366723 0.601514 0.099221 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ta",
"Mo",
"N"
],
"chemical_system": "Mo-N-Ta",
"density": 8.037451945338049,
"density_atomic": 0.07588814018277072,
"volume": 263.54579189622444,
"volume_molar": 7.935549277523656,
"formula_full": "Ta4 Mo4 N12",
"formula_reduced": "TaMoN3",
"formula_anonymous": "ABC3",
"energy": -204.38485,
"energy_per_atom": -10.2192425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.05285,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.580000Z",
"spacegroup": 2
}
]
}