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{
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{
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"created_at": "2022-09-04T14:43:40.179138Z",
"structure_string": "Tm4 Rh4 O12\n1.0\n5.243205 0.000000 0.000000\n0.000000 5.762017 0.000000\n0.000000 0.000000 7.593473\nTm Rh O\n4 4 12\ndirect\n0.032687 0.413300 0.250000 Tm\n0.967313 0.586700 0.750000 Tm\n0.532687 0.086700 0.750000 Tm\n0.467313 0.913300 0.250000 Tm\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.500000 0.500000 0.500000 Rh\n0.323997 0.189149 0.067012 O\n0.676003 0.810851 0.932988 O\n0.823997 0.310851 0.932988 O\n0.676003 0.810851 0.567012 O\n0.176003 0.689149 0.067012 O\n0.323997 0.189149 0.432988 O\n0.176003 0.689149 0.432988 O\n0.823997 0.310851 0.567012 O\n0.644373 0.558838 0.250000 O\n0.355627 0.441162 0.750000 O\n0.144373 0.941162 0.750000 O\n0.855627 0.058838 0.250000 O\n",
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"formula_full": "Tm4 Rh4 O12",
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{
"id": "mp-1015061",
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"structure_string": "Na1 Li2 Sn1\n1.0\n-1.725301 2.617749 5.665330\n1.725301 -2.617749 5.665330\n1.725301 2.617749 -5.665330\nNa Li Sn\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.258108 0.258108 0.000000 Li\n0.741892 0.741892 0.000000 Li\n0.500000 0.500000 0.000000 Sn\n",
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{
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"structure_string": "Ba4 La2 Cu6 O13\n1.0\n0.000000 4.000850 12.024714\n3.924144 0.000000 12.024714\n3.924144 4.000850 0.000000\nBa La Cu O\n4 2 6 13\ndirect\n0.162250 0.649498 0.837750 Ba\n0.649498 0.162250 0.350502 Ba\n0.837750 0.350502 0.162250 Ba\n0.350502 0.837750 0.649498 Ba\n0.000000 0.500000 0.000000 La\n0.500000 0.000000 0.500000 La\n0.575447 0.072598 0.927402 Cu\n0.072598 0.575447 0.424553 Cu\n0.424553 0.927402 0.072598 Cu\n0.927402 0.424553 0.575447 Cu\n0.263146 0.736854 0.263146 Cu\n0.736854 0.263146 0.736854 Cu\n0.316717 0.316717 0.683283 O\n0.815178 0.815178 0.184822 O\n0.315496 0.315496 0.184504 O\n0.815496 0.815496 0.684504 O\n0.184822 0.184822 0.815178 O\n0.683283 0.683283 0.316717 O\n0.184504 0.184504 0.315496 O\n0.684504 0.684504 0.815496 O\n0.693592 0.155822 0.844178 O\n0.155822 0.693592 0.306408 O\n0.306408 0.844178 0.155822 O\n0.844178 0.306408 0.693592 O\n0.500000 0.500000 0.500000 O\n",
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{
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"structure_string": "Ca1 Al2 Ge2\n1.0\n2.102248 -3.641201 0.000000\n2.102248 3.641201 0.000000\n0.000000 0.000000 7.175803\nCa Al Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666667 0.333333 0.371514 Al\n0.333333 0.666667 0.628486 Al\n0.333333 0.666667 0.259374 Ge\n0.666667 0.333333 0.740626 Ge\n",
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{
"id": "mp-1095723",
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"structure_string": "Be1 Ge1 Rh2\n1.0\n-4.430673 4.958832 7.016023\n4.430673 -4.958832 7.016023\n4.430673 4.958832 -7.016023\nBe Ge Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Ge\n0.000000 0.247738 0.247738 Rh\n0.000000 0.752262 0.752262 Rh\n",
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{
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"structure_string": "Ce1 Mg14 Ni1\n1.0\n3.001841 -5.837448 0.000000\n3.001841 5.837448 0.000000\n0.000000 0.000000 10.194978\nCe Mg Ni\n1 14 1\ndirect\n0.312631 0.687369 0.500000 Ce\n0.828670 0.171330 0.000000 Mg\n0.333028 0.666972 0.000000 Mg\n0.295726 0.174558 0.500000 Mg\n0.333678 0.173965 0.000000 Mg\n0.825442 0.704274 0.500000 Mg\n0.826035 0.666322 0.000000 Mg\n0.170691 0.324753 0.249300 Mg\n0.170691 0.324753 0.750700 Mg\n0.675247 0.829309 0.249300 Mg\n0.675247 0.829309 0.750700 Mg\n0.685860 0.314140 0.287116 Mg\n0.685860 0.314140 0.712884 Mg\n0.167422 0.832578 0.235466 Mg\n0.167422 0.832578 0.764534 Mg\n0.846355 0.153645 0.500000 Ni\n",
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{
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"structure_string": "Sr6 Ti6 O18\n1.0\n2.814427 -4.874731 0.000000\n2.814427 4.874731 0.000000\n0.000000 0.000000 13.886038\nSr Ti O\n6 6 18\ndirect\n0.333333 0.666667 0.100719 Sr\n0.000000 0.000000 0.250000 Sr\n0.000000 0.000000 0.750000 Sr\n0.333333 0.666667 0.399281 Sr\n0.666667 0.333333 0.600719 Sr\n0.666667 0.333333 0.899281 Sr\n0.333333 0.666667 0.846060 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.333333 0.666667 0.653940 Ti\n0.666667 0.333333 0.153940 Ti\n0.666667 0.333333 0.346060 Ti\n0.164675 0.835325 0.918435 O\n0.164675 0.835325 0.581565 O\n0.021871 0.510935 0.750000 O\n0.489065 0.978129 0.750000 O\n0.164675 0.329350 0.918435 O\n0.164675 0.329350 0.581565 O\n0.489065 0.510935 0.750000 O\n0.329350 0.164675 0.081565 O\n0.329350 0.164675 0.418435 O\n0.670650 0.835325 0.581565 O\n0.670650 0.835325 0.918435 O\n0.510935 0.489065 0.250000 O\n0.510935 0.021871 0.250000 O\n0.835325 0.670650 0.418435 O\n0.835325 0.670650 0.081565 O\n0.978129 0.489065 0.250000 O\n0.835325 0.164675 0.418435 O\n0.835325 0.164675 0.081565 O\n",
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{
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"structure_string": "Cs2 Tl2 Br6\n1.0\n0.000000 5.934647 5.934647\n5.934647 0.000000 5.934647\n5.934647 5.934647 0.000000\nCs Tl Br\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.762963 0.237037 0.237037 Br\n0.237037 0.237037 0.762963 Br\n0.237037 0.762963 0.762963 Br\n0.237037 0.762963 0.237037 Br\n0.762963 0.237037 0.762963 Br\n0.762963 0.762963 0.237037 Br\n",
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{
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"id": "mp-1201592",
"created_at": "2022-09-04T14:43:40.207830Z",
"structure_string": "Tb2 Cd40 Ni4\n1.0\n0.000000 7.879344 7.879344\n7.879344 0.000000 7.879344\n7.879344 7.879344 0.000000\nTb Cd Ni\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Tb\n0.750000 0.750000 0.750000 Tb\n0.568624 0.301371 0.301371 Cd\n0.301371 0.568624 0.828634 Cd\n0.301371 0.828634 0.568624 Cd\n0.828634 0.301371 0.301371 Cd\n0.301371 0.301371 0.568624 Cd\n0.568624 0.828634 0.301371 Cd\n0.828634 0.568624 0.301371 Cd\n0.301371 0.301371 0.828634 Cd\n0.301371 0.568624 0.301371 Cd\n0.828634 0.301371 0.568624 Cd\n0.568624 0.301371 0.828634 Cd\n0.301371 0.828634 0.301371 Cd\n0.681376 0.948629 0.948629 Cd\n0.948629 0.681376 0.421366 Cd\n0.948629 0.421366 0.681376 Cd\n0.421366 0.948629 0.948629 Cd\n0.948629 0.948629 0.681376 Cd\n0.681376 0.421366 0.948629 Cd\n0.421366 0.681376 0.948629 Cd\n0.948629 0.948629 0.421366 Cd\n0.948629 0.681376 0.948629 Cd\n0.421366 0.948629 0.681376 Cd\n0.681376 0.948629 0.421366 Cd\n0.948629 0.421366 0.948629 Cd\n0.861654 0.861654 0.138346 Cd\n0.138346 0.138346 0.861654 Cd\n0.861654 0.138346 0.861654 Cd\n0.138346 0.861654 0.138346 Cd\n0.138346 0.861654 0.861654 Cd\n0.861654 0.138346 0.138346 Cd\n0.388346 0.388346 0.111654 Cd\n0.111654 0.111654 0.388346 Cd\n0.388346 0.111654 0.388346 Cd\n0.111654 0.388346 0.111654 Cd\n0.111654 0.388346 0.388346 Cd\n0.388346 0.111654 0.111654 Cd\n0.125000 0.625000 0.625000 Cd\n0.625000 0.125000 0.625000 Cd\n0.625000 0.625000 0.125000 Cd\n0.625000 0.625000 0.625000 Cd\n0.625000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.125000 0.125000 0.125000 Ni\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Tb",
"Cd",
"Ni"
],
"chemical_system": "Cd-Ni-Tb",
"density": 8.569585550687798,
"density_atomic": 0.04701729627628561,
"volume": 978.3633607873213,
"volume_molar": 12.808351898017204,
"formula_full": "Tb2 Cd40 Ni4",
"formula_reduced": "Tb(Cd10Ni)2",
"formula_anonymous": "AB2C20",
"energy": -73.21575102,
"energy_per_atom": -1.591646761304348,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.21575102,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1094444,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.498000Z",
"spacegroup": 227
},
{
"id": "mp-631256",
"created_at": "2022-09-04T14:43:40.273807Z",
"structure_string": "Fe1 Ni1 Mo1\n1.0\n0.000000 2.789401 2.789401\n2.789401 0.000000 2.789401\n2.789401 2.789401 0.000000\nFe Ni Mo\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Fe\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Fe",
"Ni",
"Mo"
],
"chemical_system": "Fe-Mo-Ni",
"density": 8.05181482975252,
"density_atomic": 0.06911278634052034,
"volume": 43.40730795049889,
"volume_molar": 8.713497283019048,
"formula_full": "Fe1 Ni1 Mo1",
"formula_reduced": "FeNiMo",
"formula_anonymous": "ABC",
"energy": -23.41777193,
"energy_per_atom": -7.805923976666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.41777193,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5480872,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.619000Z",
"spacegroup": 216
}
]
}