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{
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{
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"structure_string": "K2 Te6\n1.0\n3.391140 -5.873628 0.000000\n3.391140 5.873628 0.000000\n0.000000 0.000000 6.448320\nK Te\n2 6\ndirect\n0.333333 0.666667 0.750000 K\n0.666667 0.333333 0.250000 K\n0.823956 0.176044 0.750000 Te\n0.352088 0.176044 0.750000 Te\n0.823956 0.647912 0.750000 Te\n0.176044 0.823956 0.250000 Te\n0.647912 0.823956 0.250000 Te\n0.176044 0.352088 0.250000 Te\n",
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{
"id": "mp-510662",
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"structure_string": "Cs2 U2 Ag2 Se6\n1.0\n2.144186 -8.018342 0.000000\n2.144186 8.018342 0.000000\n0.000000 0.000000 10.942234\nCs U Ag Se\n2 2 2 6\ndirect\n0.255181 0.744819 0.750000 Cs\n0.744819 0.255181 0.250000 Cs\n0.000000 0.000000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.541363 0.458637 0.750000 Ag\n0.458637 0.541363 0.250000 Ag\n0.941469 0.058531 0.750000 Se\n0.058531 0.941469 0.250000 Se\n0.617138 0.382862 0.961609 Se\n0.382862 0.617138 0.038391 Se\n0.382862 0.617138 0.461609 Se\n0.617138 0.382862 0.538391 Se\n",
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{
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"structure_string": "Gd3 Tl3 Pd3\n1.0\n3.960224 -6.859308 0.000000\n3.960224 6.859308 0.000000\n0.000000 0.000000 3.850354\nGd Tl Pd\n3 3 3\ndirect\n0.597590 0.000000 0.500000 Gd\n0.402410 0.402410 0.500000 Gd\n0.000000 0.597590 0.500000 Gd\n0.265999 0.000000 0.000000 Tl\n0.734001 0.734001 0.000000 Tl\n0.000000 0.265999 0.000000 Tl\n0.333333 0.666667 0.000000 Pd\n0.666667 0.333333 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
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{
"id": "mp-570445",
"created_at": "2022-09-04T14:42:40.506661Z",
"structure_string": "Rb4 Nb12 V4 Cl44\n1.0\n6.895980 0.000000 0.000000\n0.000000 13.652875 0.000000\n0.000000 0.000000 17.246632\nRb Nb V Cl\n4 12 4 44\ndirect\n0.250000 0.506840 0.738705 Rb\n0.750000 0.493160 0.261295 Rb\n0.750000 0.993160 0.238705 Rb\n0.250000 0.006840 0.761295 Rb\n0.750000 0.190491 0.646795 Nb\n0.044098 0.252623 0.012660 Nb\n0.250000 0.309509 0.146795 Nb\n0.544098 0.747377 0.987340 Nb\n0.955902 0.747377 0.987340 Nb\n0.455902 0.752623 0.487340 Nb\n0.750000 0.690491 0.853205 Nb\n0.044098 0.752623 0.487340 Nb\n0.455902 0.252623 0.012660 Nb\n0.250000 0.809509 0.353205 Nb\n0.955902 0.247377 0.512660 Nb\n0.544098 0.247377 0.512660 Nb\n0.750000 0.681388 0.664022 V\n0.250000 0.318612 0.335978 V\n0.750000 0.181388 0.835978 V\n0.250000 0.818612 0.164022 V\n0.002075 0.110607 0.918895 Cl\n0.250000 0.321865 0.584108 Cl\n0.750000 0.158626 0.419454 Cl\n0.250000 0.143073 0.090371 Cl\n0.250000 0.177940 0.427584 Cl\n0.995643 0.089899 0.580959 Cl\n0.250000 0.341374 0.919454 Cl\n0.504357 0.589899 0.919041 Cl\n0.750000 0.356927 0.590371 Cl\n0.510856 0.254138 0.747025 Cl\n0.989144 0.754138 0.752975 Cl\n0.750000 0.322060 0.927584 Cl\n0.002075 0.610607 0.581105 Cl\n0.497925 0.610607 0.581105 Cl\n0.489144 0.245862 0.247025 Cl\n0.250000 0.643073 0.409629 Cl\n0.489144 0.745862 0.252975 Cl\n0.250000 0.841374 0.580546 Cl\n0.750000 0.043025 0.746224 Cl\n0.995643 0.589899 0.919041 Cl\n0.010856 0.745862 0.252975 Cl\n0.250000 0.956975 0.253776 Cl\n0.750000 0.822060 0.572416 Cl\n0.010856 0.245862 0.247025 Cl\n0.497925 0.110607 0.918895 Cl\n0.750000 0.178135 0.084108 Cl\n0.750000 0.678135 0.415892 Cl\n0.004357 0.410101 0.080959 Cl\n0.495643 0.410101 0.080959 Cl\n0.504357 0.089899 0.580959 Cl\n0.989144 0.254138 0.747025 Cl\n0.250000 0.677940 0.072416 Cl\n0.250000 0.821865 0.915892 Cl\n0.502075 0.889393 0.081105 Cl\n0.750000 0.658626 0.080546 Cl\n0.495643 0.910101 0.419041 Cl\n0.510856 0.754138 0.752975 Cl\n0.250000 0.456975 0.246224 Cl\n0.997925 0.389393 0.418895 Cl\n0.750000 0.543025 0.753776 Cl\n0.997925 0.889393 0.081105 Cl\n0.502075 0.389393 0.418895 Cl\n0.004357 0.910101 0.419041 Cl\n0.750000 0.856927 0.909629 Cl\n",
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"formula_full": "Rb4 Nb12 V4 Cl44",
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{
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"structure_string": "Sm2 Ir1 Rh1\n1.0\n0.000000 3.505367 3.505367\n3.505367 0.000000 3.505367\n3.505367 3.505367 0.000000\nSm Ir Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Rh\n",
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{
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"structure_string": "Yb22 Bi20\n1.0\n-6.157301 6.157301 8.885337\n6.157301 -6.157301 8.885337\n6.157301 6.157301 -8.885337\nYb Bi\n22 20\ndirect\n0.944317 0.603465 0.340851 Yb\n0.262614 0.603465 0.659149 Yb\n0.603465 0.262614 0.659149 Yb\n0.603465 0.944317 0.340851 Yb\n0.055683 0.396535 0.659149 Yb\n0.737386 0.396535 0.340851 Yb\n0.396535 0.737386 0.340851 Yb\n0.396535 0.055683 0.659149 Yb\n0.060188 0.809552 0.250636 Yb\n0.558917 0.809552 0.749364 Yb\n0.809552 0.558917 0.749364 Yb\n0.809552 0.060188 0.250636 Yb\n0.939812 0.190448 0.749364 Yb\n0.441083 0.190448 0.250636 Yb\n0.190448 0.441083 0.250636 Yb\n0.190448 0.939812 0.749364 Yb\n0.663095 0.663095 0.000000 Yb\n0.336905 0.336905 0.000000 Yb\n0.161833 0.161833 0.323666 Yb\n0.838167 0.838167 0.676334 Yb\n0.161833 0.838167 0.000000 Yb\n0.838167 0.161833 0.000000 Yb\n0.250000 0.750000 0.500000 Bi\n0.750000 0.250000 0.500000 Bi\n0.871965 0.871965 0.000000 Bi\n0.128035 0.128035 0.000000 Bi\n0.000000 0.348899 0.348899 Bi\n0.000000 0.651101 0.651101 Bi\n0.348899 0.000000 0.348899 Bi\n0.651101 0.000000 0.651101 Bi\n0.876919 0.876919 0.408461 Bi\n0.468458 0.468458 0.591539 Bi\n0.876919 0.468458 0.000000 Bi\n0.468458 0.876919 0.000000 Bi\n0.123081 0.123081 0.591539 Bi\n0.531542 0.531542 0.408461 Bi\n0.123081 0.531542 0.000000 Bi\n0.531542 0.123081 0.000000 Bi\n0.367187 0.367187 0.734373 Bi\n0.632813 0.632813 0.265627 Bi\n0.367187 0.632813 0.000000 Bi\n0.632813 0.367187 0.000000 Bi\n",
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{
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{
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"updated_at": "2021-11-28T01:35:56.117000Z",
"spacegroup": 129
},
{
"id": "mp-1180705",
"created_at": "2022-09-04T14:42:41.134918Z",
"structure_string": "Mn2 Ni2 O6\n1.0\n4.584406 1.986322 11.101052\n-1.328383 1.011476 5.473281\n-3.913261 -3.397461 -3.240585\nMn Ni O\n2 2 6\ndirect\n0.665749 0.652685 0.819910 Mn\n0.334251 0.347315 0.180090 Mn\n0.009119 0.230827 0.747941 Ni\n0.990881 0.769173 0.252059 Ni\n0.855768 0.817189 0.735159 O\n0.488722 0.218549 0.689896 O\n0.151036 0.685222 0.773831 O\n0.144232 0.182811 0.264841 O\n0.511278 0.781451 0.310104 O\n0.848964 0.314778 0.226169 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mn",
"Ni",
"O"
],
"chemical_system": "Mn-Ni-O",
"density": 4.743275492004498,
"density_atomic": 0.08836458400369773,
"volume": 113.16751063504736,
"volume_molar": 6.815106785030522,
"formula_full": "Mn2 Ni2 O6",
"formula_reduced": "MnNiO3",
"formula_anonymous": "ABC3",
"energy": -73.2301664,
"energy_per_atom": -7.3230166400000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -60.6901664,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:54.182000Z",
"spacegroup": 12
},
{
"id": "mp-1105435",
"created_at": "2022-09-04T14:42:41.222235Z",
"structure_string": "Ca2 Fe10 As6\n1.0\n3.814370 0.000000 0.000000\n0.000000 7.271954 0.000000\n0.000000 1.827895 9.289854\nCa Fe As\n2 10 6\ndirect\n0.250000 0.304121 0.281363 Ca\n0.750000 0.695879 0.718637 Ca\n0.250000 0.617768 0.998721 Fe\n0.750000 0.382232 0.001279 Fe\n0.750000 0.877330 0.995099 Fe\n0.250000 0.122670 0.004901 Fe\n0.250000 0.815646 0.205623 Fe\n0.750000 0.184354 0.794377 Fe\n0.750000 0.576726 0.418753 Fe\n0.250000 0.423274 0.581247 Fe\n0.750000 0.965858 0.420179 Fe\n0.250000 0.034142 0.579821 Fe\n0.750000 0.600949 0.161698 As\n0.250000 0.399051 0.838302 As\n0.750000 0.072428 0.158111 As\n0.250000 0.927572 0.841889 As\n0.250000 0.755598 0.472705 As\n0.750000 0.244402 0.527295 As\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ca",
"Fe",
"As"
],
"chemical_system": "As-Ca-Fe",
"density": 7.012119148392494,
"density_atomic": 0.06985374193601167,
"volume": 257.68125659594006,
"volume_molar": 8.621071102413497,
"formula_full": "Ca2 Fe10 As6",
"formula_reduced": "CaFe5As3",
"formula_anonymous": "AB3C5",
"energy": -121.92329118,
"energy_per_atom": -6.773516176666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.92329118,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 15.0061227,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.137000Z",
"spacegroup": 11
}
]
}