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{
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"structure_string": "Sm1 Ni1 Sb1\n1.0\n0.000000 0.000000 -4.108559\n-2.170207 -3.759342 0.000000\n-2.171951 3.760349 0.000000\nSm Ni Sb\n1 1 1\ndirect\n0.000000 0.000070 0.000077 Sm\n0.500000 0.333330 0.666721 Ni\n0.500000 0.666500 0.333202 Sb\n",
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{
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{
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{
"id": "mp-1228147",
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"structure_string": "Ba4 Pr1 Y1 Cu8 O16\n1.0\n3.906558 0.000000 0.000000\n0.000000 7.833733 0.000000\n0.000000 1.948712 13.855104\nBa Pr Y Cu O\n4 1 1 8 16\ndirect\n0.500000 0.432300 0.271277 Ba\n0.500000 0.931897 0.272577 Ba\n0.500000 0.068103 0.727423 Ba\n0.500000 0.567700 0.728723 Ba\n0.500000 0.000000 0.000000 Pr\n0.500000 0.500000 0.000000 Y\n0.000000 0.144066 0.424679 Cu\n0.000000 0.643749 0.424689 Cu\n0.000000 0.356251 0.575311 Cu\n0.000000 0.855934 0.575321 Cu\n0.000000 0.221341 0.125449 Cu\n0.000000 0.716280 0.125473 Cu\n0.000000 0.283720 0.874527 Cu\n0.000000 0.778659 0.874551 Cu\n0.500000 0.232293 0.107064 O\n0.500000 0.714257 0.107060 O\n0.500000 0.285743 0.892940 O\n0.500000 0.767707 0.892936 O\n0.000000 0.176783 0.291149 O\n0.000000 0.676666 0.291119 O\n0.000000 0.323334 0.708881 O\n0.000000 0.823217 0.708851 O\n0.000000 0.390350 0.438576 O\n0.000000 0.890461 0.438542 O\n0.000000 0.109539 0.561458 O\n0.000000 0.609650 0.561424 O\n0.000000 0.473957 0.104526 O\n0.000000 0.972097 0.112600 O\n0.000000 0.027903 0.887400 O\n0.000000 0.526043 0.895474 O\n",
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{
"id": "mp-1214577",
"created_at": "2022-09-04T14:47:04.395186Z",
"structure_string": "Ba2 Sm1 Cu4 O8\n1.0\n1.952925 -13.815717 0.000000\n1.952925 13.815717 0.000000\n0.000000 0.000000 3.928566\nBa Sm Cu O\n2 1 4 8\ndirect\n0.635648 0.364352 0.500000 Ba\n0.364352 0.635648 0.500000 Ba\n0.500000 0.500000 0.500000 Sm\n0.937927 0.062073 0.000000 Cu\n0.062073 0.937927 0.000000 Cu\n0.787468 0.212532 0.000000 Cu\n0.212532 0.787468 0.000000 Cu\n0.854255 0.145745 0.000000 O\n0.145745 0.854255 0.000000 O\n0.553820 0.446180 0.000000 O\n0.446180 0.553820 0.000000 O\n0.719093 0.280907 0.000000 O\n0.280907 0.719093 0.000000 O\n0.946005 0.053995 0.500000 O\n0.053995 0.946005 0.500000 O\n",
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{
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{
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{
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"structure_string": "La20 Ga6 Co14\n1.0\n4.034480 0.000000 0.000000\n0.000000 10.002123 0.000000\n0.000000 0.000000 23.892743\nLa Ga Co\n20 6 14\ndirect\n0.000000 0.652753 0.555214 La\n0.000000 0.347247 0.055214 La\n0.500000 0.847348 0.443638 La\n0.500000 0.152652 0.943638 La\n0.000000 0.487369 0.689844 La\n0.000000 0.512631 0.189844 La\n0.500000 0.001240 0.304526 La\n0.500000 0.998760 0.804526 La\n0.000000 0.111488 0.521632 La\n0.000000 0.888512 0.021632 La\n0.500000 0.391912 0.480674 La\n0.500000 0.608088 0.980674 La\n0.000000 0.701435 0.856087 La\n0.000000 0.298565 0.356087 La\n0.500000 0.805870 0.156204 La\n0.500000 0.194130 0.656204 La\n0.000000 0.865655 0.683556 La\n0.000000 0.134345 0.183556 La\n0.500000 0.639862 0.308865 La\n0.500000 0.360138 0.808865 La\n0.500000 0.316962 0.252513 Ga\n0.500000 0.683038 0.752513 Ga\n0.000000 0.396916 0.914403 Ga\n0.000000 0.603084 0.414403 Ga\n0.500000 0.102956 0.082606 Ga\n0.500000 0.897044 0.582606 Ga\n0.000000 0.181596 0.856737 Co\n0.000000 0.818404 0.356737 Co\n0.500000 0.311334 0.142631 Co\n0.500000 0.688666 0.642632 Co\n0.000000 0.642673 0.077157 Co\n0.000000 0.357327 0.577157 Co\n0.500000 0.856265 0.922978 Co\n0.500000 0.143735 0.422978 Co\n0.000000 0.959317 0.898808 Co\n0.000000 0.040683 0.398808 Co\n0.500000 0.547746 0.101933 Co\n0.500000 0.452254 0.601933 Co\n0.000000 0.196171 0.749993 Co\n0.000000 0.803829 0.249993 Co\n",
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"id": "mp-1235680",
"created_at": "2022-09-04T14:47:04.409368Z",
"structure_string": "Li1 Zn2 Ag1 W1 O6\n1.0\n2.913164 -3.414987 -3.499463\n0.003395 6.753875 -0.021814\n0.227444 0.019428 7.198733\nLi Zn Ag W O\n1 2 1 1 6\ndirect\n0.489110 0.476296 0.992588 Li\n0.075949 0.472668 0.237717 Zn\n0.916855 0.491422 0.761062 Zn\n0.997207 0.977142 0.499454 Ag\n0.996164 0.981270 0.999534 W\n0.308771 0.165513 0.386773 O\n0.684220 0.794761 0.611806 O\n0.035087 0.292278 0.983024 O\n0.443878 0.721711 0.864504 O\n0.546742 0.239759 0.132305 O\n0.955706 0.668840 0.014905 O\n",
"nsites": 11,
"nelements": 5,
"elements": [
"Li",
"Zn",
"Ag",
"W",
"O"
],
"chemical_system": "Ag-Li-O-W-Zn",
"density": 5.931168113247682,
"density_atomic": 0.0747723765979206,
"volume": 147.1131519484952,
"volume_molar": 8.053964624373693,
"formula_full": "Li1 Zn2 Ag1 W1 O6",
"formula_reduced": "LiZn2AgWO6",
"formula_anonymous": "ABCD2E6",
"energy": -69.00640729999999,
"energy_per_atom": -6.273309754545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.4464073,
"band_gap": 2.5464,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.049000Z",
"spacegroup": 2
},
{
"id": "mp-1224673",
"created_at": "2022-09-04T14:46:56.794342Z",
"structure_string": "Ho7 Cu5 Sb1\n1.0\n-3.063683 -3.063683 0.000000\n-3.063683 3.063683 0.000000\n0.000000 0.000000 -16.192088\nHo Cu Sb\n7 5 1\ndirect\n0.500000 0.000000 0.409948 Ho\n0.500000 0.000000 0.862708 Ho\n0.500000 0.000000 0.210665 Ho\n0.500000 0.000000 0.653419 Ho\n0.000000 0.500000 0.342277 Ho\n0.000000 0.500000 0.814571 Ho\n0.000000 0.500000 0.087089 Ho\n0.000000 0.000000 0.965540 Cu\n0.000000 0.000000 0.514272 Cu\n0.500000 0.500000 0.965540 Cu\n0.500000 0.500000 0.514272 Cu\n0.500000 0.000000 0.044188 Cu\n0.000000 0.500000 0.615512 Sb\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ho",
"Cu",
"Sb"
],
"chemical_system": "Cu-Ho-Sb",
"density": 8.707981951727453,
"density_atomic": 0.042768384683734215,
"volume": 303.96284770007213,
"volume_molar": 14.080823497386744,
"formula_full": "Ho7 Cu5 Sb1",
"formula_reduced": "Ho7Cu5Sb",
"formula_anonymous": "AB5C7",
"energy": -57.26957492000001,
"energy_per_atom": -4.4053519169230775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.07757492000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5906404,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.541000Z",
"spacegroup": 99
}
]
}