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{
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{
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{
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"structure_string": "Sr2 Sm1 Cu3 Pb2 O8\n1.0\n3.853889 0.000000 0.000000\n0.000000 3.853889 0.000000\n0.000000 0.000000 16.084248\nSr Sm Cu Pb O\n2 1 3 2 8\ndirect\n0.000000 0.000000 0.777427 Sr\n0.000000 0.000000 0.222573 Sr\n0.000000 0.000000 0.000000 Sm\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.892947 Cu\n0.500000 0.500000 0.107053 Cu\n0.500000 0.500000 0.388080 Pb\n0.500000 0.500000 0.611920 Pb\n0.000000 0.500000 0.905423 O\n0.500000 0.000000 0.094577 O\n0.000000 0.500000 0.094577 O\n0.500000 0.000000 0.905423 O\n0.000000 0.000000 0.384345 O\n0.500000 0.500000 0.747694 O\n0.500000 0.500000 0.252306 O\n0.000000 0.000000 0.615655 O\n",
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{
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"created_at": "2022-09-04T14:43:40.732841Z",
"structure_string": "Ca2 La2 Cr2 Co2 O12\n1.0\n5.522434 0.000000 0.000000\n0.000000 5.474747 0.000000\n0.000000 5.437599 7.754215\nCa La Cr Co O\n2 2 2 2 12\ndirect\n0.707539 0.259389 0.249996 Ca\n0.292461 0.259389 0.749996 Ca\n0.217210 0.743214 0.250193 La\n0.782790 0.743214 0.750193 La\n0.250299 0.999345 0.500409 Cr\n0.749701 0.999345 0.000409 Cr\n0.249580 0.500663 0.999136 Co\n0.750420 0.500663 0.499136 Co\n0.731803 0.182415 0.746563 O\n0.462236 0.743029 0.037398 O\n0.468772 0.326475 0.460644 O\n0.963810 0.663936 0.042701 O\n0.958223 0.255729 0.459022 O\n0.234912 0.825809 0.753938 O\n0.268197 0.182415 0.246563 O\n0.537764 0.743029 0.537398 O\n0.531228 0.326475 0.960644 O\n0.036190 0.663936 0.542701 O\n0.041777 0.255729 0.959022 O\n0.765088 0.825809 0.253938 O\n",
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{
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"structure_string": "Co3 Cl1\n1.0\n0.000000 2.930187 2.930187\n2.930187 0.000000 2.930187\n2.930187 2.930187 0.000000\nCo Cl\n3 1\ndirect\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Cl\n",
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{
"id": "mp-756278",
"created_at": "2022-09-04T14:43:40.735157Z",
"structure_string": "Li4 Ti3 Cr3 Co2 O16\n1.0\n5.814109 -0.023779 -0.006411\n-2.927656 5.070242 -0.000438\n-0.009774 -0.006499 9.396076\nLi Ti Cr Co O\n4 3 3 2 16\ndirect\n0.336662 0.668239 0.892904 Li\n0.989932 0.994903 0.994724 Li\n0.999859 0.999832 0.498301 Li\n0.666000 0.333111 0.395591 Li\n0.166969 0.830699 0.211673 Ti\n0.166950 0.336373 0.211767 Ti\n0.340474 0.170046 0.715869 Ti\n0.653093 0.826594 0.213064 Cr\n0.829951 0.659499 0.708840 Cr\n0.830076 0.170472 0.708588 Cr\n0.333868 0.667092 0.484060 Co\n0.672302 0.336073 0.979874 Co\n0.170488 0.832459 0.602612 O\n0.045229 0.522717 0.343237 O\n0.325134 0.662525 0.099793 O\n0.996963 0.998537 0.310885 O\n0.998580 0.999355 0.808097 O\n0.170315 0.338296 0.602721 O\n0.477299 0.954589 0.344249 O\n0.477276 0.522858 0.344287 O\n0.338257 0.169071 0.102871 O\n0.667387 0.833906 0.605389 O\n0.527743 0.480660 0.844054 O\n0.527864 0.046969 0.843924 O\n0.663494 0.331743 0.599858 O\n0.836593 0.665063 0.101028 O\n0.954663 0.477199 0.838544 O\n0.836581 0.171418 0.101032 O\n",
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{
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"structure_string": "Au2 C4 S4 Br2 N8\n1.0\n-0.646268 0.000000 5.628739\n-9.769827 0.000000 1.725519\n-4.884914 -8.918507 0.862759\nAu C S Br N\n2 4 4 2 8\ndirect\n0.000000 0.000000 0.000000 Au\n0.500000 0.000000 0.000000 Au\n0.349491 0.840574 0.685459 C\n0.650509 0.159426 0.314541 C\n0.150509 0.473966 0.685459 C\n0.849491 0.526034 0.314541 C\n0.919673 0.138440 0.746410 S\n0.080327 0.861560 0.253590 S\n0.580327 0.115150 0.746410 S\n0.419673 0.884850 0.253590 S\n0.250000 0.422823 0.154354 Br\n0.750000 0.577177 0.845646 Br\n0.435471 0.758804 0.817888 N\n0.564529 0.241196 0.182112 N\n0.064529 0.423308 0.817888 N\n0.935471 0.576692 0.182112 N\n0.262191 0.924320 0.561000 N\n0.737809 0.075680 0.439000 N\n0.237809 0.514680 0.561000 N\n0.762191 0.485320 0.439000 N\n",
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{
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{
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{
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{
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"density_atomic": 0.05530658332476194,
"volume": 108.48618083615503,
"volume_molar": 10.888650858502334,
"formula_full": "Mg2 F4",
"formula_reduced": "MgF2",
"formula_anonymous": "AB2",
"energy": -33.17712476,
"energy_per_atom": -5.529520793333333,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -31.32912476,
"band_gap": 6.3851,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.278000Z",
"spacegroup": 12
},
{
"id": "mp-1096081",
"created_at": "2022-09-04T14:43:41.146175Z",
"structure_string": "Zr1 Si1 Ru2\n1.0\n-4.524217 5.448720 7.714113\n4.524217 -5.448720 7.714113\n4.524217 5.448720 -7.714113\nZr Si Ru\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Si\n0.000000 0.250384 0.250384 Ru\n0.000000 0.749616 0.749616 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Si",
"Ru"
],
"chemical_system": "Ru-Si-Zr",
"density": 0.701742769024912,
"density_atomic": 0.005258672026356365,
"volume": 760.6483119601443,
"volume_molar": 114.51828008700952,
"formula_full": "Zr1 Si1 Ru2",
"formula_reduced": "ZrSiRu2",
"formula_anonymous": "ABC2",
"energy": -20.84670147,
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -20.84670147,
"band_gap": 0.0,
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"total_magnetization": 2.0003845,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.633000Z",
"spacegroup": 71
}
]
}