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{
"id": "mp-1186198",
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{
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{
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"structure_string": "Sr4 Mn2 Cl2 O6\n1.0\n3.921261 -0.000314 0.000001\n-0.000314 3.921141 -0.000001\n0.000004 -0.000004 14.878096\nSr Mn Cl O\n4 2 2 6\ndirect\n0.250001 0.250002 0.090632 Sr\n0.750000 0.750001 0.909372 Sr\n0.250001 0.250001 0.341756 Sr\n0.750001 0.750001 0.658248 Sr\n0.749999 0.750000 0.210417 Mn\n0.249991 0.249992 0.789564 Mn\n0.750001 0.750001 0.422602 Cl\n0.250002 0.250000 0.577402 Cl\n0.750001 0.250000 0.230963 O\n0.250001 0.750001 0.230964 O\n0.250001 0.749998 0.769040 O\n0.749999 0.250001 0.769039 O\n0.750002 0.750001 0.074064 O\n0.250000 0.250001 0.925938 O\n",
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{
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{
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"structure_string": "Rb2 Mo1 Br6\n1.0\n0.000000 5.368860 5.368860\n5.368860 0.000000 5.368860\n5.368860 5.368860 0.000000\nRb Mo Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Mo\n0.761008 0.238992 0.238992 Br\n0.238992 0.761008 0.761008 Br\n0.238992 0.761008 0.238992 Br\n0.761008 0.238992 0.761008 Br\n0.238992 0.238992 0.761008 Br\n0.761008 0.761008 0.238992 Br\n",
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{
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"created_at": "2022-09-04T14:42:11.029359Z",
"structure_string": "Te4 W2 Cl12\n1.0\n-6.699740 0.000000 0.000000\n-0.209723 -7.828992 0.000000\n2.778039 2.373514 10.953975\nTe W Cl\n4 2 12\ndirect\n0.736238 0.852041 0.494314 Te\n0.616938 0.095499 0.671937 Te\n0.263762 0.147959 0.505686 Te\n0.383062 0.904501 0.328063 Te\n0.791291 0.329061 0.195691 W\n0.208709 0.670939 0.804309 W\n0.730176 0.369597 0.391162 Cl\n0.859316 0.288697 0.004973 Cl\n0.878781 0.552260 0.717000 Cl\n0.665221 0.608582 0.181554 Cl\n0.532184 0.796632 0.887964 Cl\n0.140684 0.711303 0.995027 Cl\n0.079692 0.951558 0.782538 Cl\n0.269824 0.630403 0.608838 Cl\n0.334779 0.391418 0.818446 Cl\n0.920308 0.048442 0.217462 Cl\n0.467816 0.203368 0.112036 Cl\n0.121219 0.447740 0.283000 Cl\n",
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"formula_full": "Te4 W2 Cl12",
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{
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"structure_string": "In1 As4 Pd15\n1.0\n18.342237 -2.228288 0.000000\n18.342237 2.228288 0.000000\n18.071536 0.000000 3.850003\nIn As Pd\n1 4 15\ndirect\n0.000000 0.000000 0.000000 In\n0.599126 0.599126 0.599126 As\n0.199810 0.199810 0.199810 As\n0.800190 0.800190 0.800190 As\n0.400874 0.400874 0.400874 As\n0.051530 0.051530 0.051530 Pd\n0.449738 0.449738 0.449738 Pd\n0.849276 0.849276 0.849276 Pd\n0.647354 0.647354 0.647354 Pd\n0.250952 0.250952 0.250952 Pd\n0.352646 0.352646 0.352646 Pd\n0.749048 0.749048 0.749048 Pd\n0.150724 0.150724 0.150724 Pd\n0.948470 0.948470 0.948470 Pd\n0.550262 0.550262 0.550262 Pd\n0.698461 0.698461 0.698461 Pd\n0.100892 0.100892 0.100892 Pd\n0.500000 0.500000 0.500000 Pd\n0.301539 0.301539 0.301539 Pd\n0.899108 0.899108 0.899108 Pd\n",
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{
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{
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"structure_string": "Li4 Fe3 Cu3 Sn2 O16\n1.0\n5.957338 -0.000588 -0.015559\n-2.979647 5.191491 0.001594\n-0.020634 -0.008718 9.772561\nLi Fe Cu Sn O\n4 3 3 2 16\ndirect\n0.317562 0.660446 0.897784 Li\n0.003515 0.003122 0.994344 Li\n0.014490 0.006741 0.491981 Li\n0.661241 0.327493 0.395892 Li\n0.661311 0.831873 0.213967 Fe\n0.832386 0.662051 0.714427 Fe\n0.831667 0.169710 0.715210 Fe\n0.169336 0.829500 0.214804 Cu\n0.172433 0.339592 0.214568 Cu\n0.339558 0.170706 0.713869 Cu\n0.340027 0.667751 0.490631 Sn\n0.666385 0.336067 0.990470 Sn\n0.155130 0.829259 0.596956 O\n0.034142 0.510023 0.338886 O\n0.320596 0.659668 0.112631 O\n0.013869 0.007782 0.302647 O\n0.018987 0.008795 0.806399 O\n0.161031 0.321458 0.599116 O\n0.478506 0.965541 0.338660 O\n0.492857 0.521877 0.340965 O\n0.318812 0.163639 0.098737 O\n0.683512 0.843163 0.598452 O\n0.517013 0.491254 0.841736 O\n0.510086 0.031799 0.839382 O\n0.650661 0.325212 0.609165 O\n0.842207 0.682387 0.099589 O\n0.962243 0.480180 0.839700 O\n0.830435 0.153213 0.096874 O\n",
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{
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{
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"structure_string": "Zn4 Pd2 O8\n1.0\n0.000000 4.345278 4.345278\n4.345278 0.000000 4.345278\n4.345278 4.345278 0.000000\nZn Pd O\n4 2 8\ndirect\n0.125000 0.125000 0.125000 Zn\n0.625000 0.125000 0.125000 Zn\n0.125000 0.125000 0.625000 Zn\n0.125000 0.625000 0.125000 Zn\n0.500000 0.500000 0.500000 Pd\n0.750000 0.750000 0.750000 Pd\n0.365719 0.365719 0.365719 O\n0.347156 0.884281 0.884281 O\n0.884281 0.884281 0.347156 O\n0.884281 0.347156 0.884281 O\n0.365719 0.365719 0.902844 O\n0.365719 0.902844 0.365719 O\n0.884281 0.884281 0.884281 O\n0.902844 0.365719 0.365719 O\n",
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"id": "mp-1668",
"created_at": "2022-09-04T14:42:16.686615Z",
"structure_string": "Yb1 Au2\n1.0\n-1.874905 1.874905 4.543870\n1.874905 -1.874905 4.543870\n1.874905 1.874905 -4.543870\nYb Au\n1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.664709 0.664709 0.000000 Au\n0.335291 0.335291 0.000000 Au\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Yb",
"Au"
],
"chemical_system": "Au-Yb",
"density": 14.735577378762663,
"density_atomic": 0.04695445792995249,
"volume": 63.89169702428371,
"volume_molar": 12.825493095850323,
"formula_full": "Yb1 Au2",
"formula_reduced": "YbAu2",
"formula_anonymous": "AB2",
"energy": -10.52106437,
"energy_per_atom": -3.5070214566666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.52106437,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011938,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.581000Z",
"spacegroup": 139
}
]
}