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{
"id": "mp-685404",
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"spacegroup": 1
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{
"id": "mp-1095931",
"created_at": "2022-09-04T14:39:09.624720Z",
"structure_string": "Be2 Cr1 Ir1\n1.0\n-4.524513 4.632696 6.548715\n4.524513 -4.632696 6.548715\n4.524513 4.632696 -6.548715\nBe Cr Ir\n2 1 1\ndirect\n0.000000 0.268664 0.268664 Be\n0.000000 0.731336 0.731336 Be\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Ir\n",
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{
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{
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{
"id": "mp-1017109",
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"structure_string": "Cs1 Mg6 Nb1\n1.0\n7.183260 0.000000 0.000000\n0.000000 7.183260 0.000000\n0.000000 0.000000 4.150189\nCs Mg Nb\n1 6 1\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.707029 0.292971 0.000000 Mg\n0.292971 0.707029 0.000000 Mg\n0.707029 0.707029 0.000000 Mg\n0.292971 0.292971 0.000000 Mg\n0.500000 0.500000 0.500000 Nb\n",
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{
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"structure_string": "U20 Si16 C3\n1.0\n5.168467 -8.952047 0.000000\n5.168467 8.952047 0.000000\n0.000000 0.000000 7.857901\nU Si C\n20 16 3\ndirect\n0.000000 0.000000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.500000 0.000000 0.299653 U\n0.500000 0.500000 0.299653 U\n0.000000 0.500000 0.299653 U\n0.500000 0.000000 0.700347 U\n0.500000 0.500000 0.700347 U\n0.000000 0.500000 0.700347 U\n0.216770 0.433541 0.000000 U\n0.783230 0.216770 0.000000 U\n0.433541 0.216770 0.000000 U\n0.566459 0.783230 0.000000 U\n0.216770 0.783230 0.000000 U\n0.783230 0.566459 0.000000 U\n0.212977 0.425955 0.500000 U\n0.787023 0.212977 0.500000 U\n0.425955 0.212977 0.500000 U\n0.574045 0.787023 0.500000 U\n0.212977 0.787023 0.500000 U\n0.787023 0.574045 0.500000 U\n0.333333 0.666667 0.254442 Si\n0.666667 0.333333 0.254442 Si\n0.666667 0.333333 0.745558 Si\n0.333333 0.666667 0.745558 Si\n0.226675 0.000000 0.249247 Si\n0.226675 0.226675 0.249247 Si\n0.000000 0.773325 0.249247 Si\n0.000000 0.226675 0.249247 Si\n0.773325 0.773325 0.249247 Si\n0.226675 0.000000 0.750753 Si\n0.773325 0.773325 0.750753 Si\n0.773325 0.000000 0.249247 Si\n0.000000 0.226675 0.750753 Si\n0.000000 0.773325 0.750753 Si\n0.773325 0.000000 0.750753 Si\n0.226675 0.226675 0.750753 Si\n0.500000 0.000000 0.000000 C\n0.500000 0.500000 0.000000 C\n0.000000 0.500000 0.000000 C\n",
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{
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"updated_at": "2021-11-28T01:34:36.671000Z",
"spacegroup": 1
},
{
"id": "mp-861880",
"created_at": "2022-09-04T14:39:09.605618Z",
"structure_string": "Ac1 Cd1 Rh2\n1.0\n0.000000 3.479444 3.479444\n3.479444 0.000000 3.479444\n3.479444 3.479444 0.000000\nAc Cd Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ac",
"Cd",
"Rh"
],
"chemical_system": "Ac-Cd-Rh",
"density": 10.74639797638128,
"density_atomic": 0.047478877447433745,
"volume": 84.24799016001592,
"volume_molar": 12.683831387267771,
"formula_full": "Ac1 Cd1 Rh2",
"formula_reduced": "AcCdRh2",
"formula_anonymous": "ABC2",
"energy": -21.18678114,
"energy_per_atom": -5.296695285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.18678114,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002548,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.996000Z",
"spacegroup": 225
},
{
"id": "mp-754035",
"created_at": "2022-09-04T14:39:09.984365Z",
"structure_string": "Li4 Fe2 Ni3 O10\n1.0\n5.042113 0.000000 0.000000\n-0.822561 5.014876 0.000000\n-2.443855 -2.149529 7.051849\nLi Fe Ni O\n4 2 3 10\ndirect\n0.075666 0.770294 0.586970 Li\n0.699064 0.600266 0.217401 Li\n0.300936 0.399734 0.782599 Li\n0.924334 0.229706 0.413030 Li\n0.302623 0.897051 0.312972 Fe\n0.697377 0.102949 0.687028 Fe\n0.500000 0.000000 0.000000 Ni\n0.099199 0.299913 0.097790 Ni\n0.900801 0.700087 0.902210 Ni\n0.898468 0.941372 0.136929 O\n0.697338 0.888512 0.446942 O\n0.281721 0.670069 0.046161 O\n0.090780 0.542066 0.319925 O\n0.539027 0.776691 0.781321 O\n0.460973 0.223309 0.218679 O\n0.909220 0.457934 0.680075 O\n0.718279 0.329931 0.953839 O\n0.302662 0.111488 0.553058 O\n0.101532 0.058628 0.863071 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.428428086341663,
"density_atomic": 0.10655597891425948,
"volume": 178.31003190621894,
"volume_molar": 5.65162163715443,
"formula_full": "Li4 Fe2 Ni3 O10",
"formula_reduced": "Li4Fe2Ni3O10",
"formula_anonymous": "A2B3C4D10",
"energy": -120.39413233,
"energy_per_atom": -6.336533280526316,
"energy_above_hull": null,
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"energy_uncorrected": -101.38913233,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:31.837000Z",
"spacegroup": 2
}
]
}