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{
"id": "mp-754757",
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"structure_string": "Sb2 Rh2 O8\n1.0\n-3.321961 3.321961 3.169751\n3.321961 -3.321961 3.169751\n3.321961 3.321961 -3.169751\nSb Rh O\n2 2 8\ndirect\n0.253182 0.753182 0.500000 Sb\n0.003182 0.003182 0.000000 Sb\n0.746256 0.246256 0.500000 Rh\n0.496256 0.496256 0.000000 Rh\n0.945241 0.753874 0.191367 O\n0.439049 0.246407 0.192641 O\n0.496407 0.803766 0.307359 O\n0.003874 0.312507 0.308633 O\n0.496407 0.189049 0.692641 O\n0.003874 0.695241 0.691367 O\n0.053766 0.246407 0.807359 O\n0.562507 0.753874 0.808633 O\n",
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{
"id": "mp-754758",
"created_at": "2022-09-04T14:42:41.250637Z",
"structure_string": "Li4 Fe2 O4 F2\n1.0\n2.967404 -0.000002 -0.000003\n1.483703 -2.569847 -0.000003\n0.000012 -0.000008 -14.491100\nLi Fe O F\n4 2 4 2\ndirect\n0.666667 0.666667 0.666672 Li\n0.666667 0.666667 0.166665 Li\n0.000000 0.000000 0.005541 Li\n0.333333 0.333333 0.327793 Li\n0.333331 0.333334 0.835466 Fe\n0.000003 0.999998 0.497859 Fe\n0.000000 0.000000 0.757592 O\n0.333333 0.333333 0.575730 O\n0.666667 0.666667 0.420014 O\n0.666667 0.666667 0.913319 O\n0.000000 0.000000 0.247556 F\n0.333333 0.333333 0.085794 F\n",
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"formula_full": "Li4 Fe2 O4 F2",
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{
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"structure_string": "Y4 O6\n1.0\n5.358956 -2.914399 0.000000\n5.358956 2.914399 0.000000\n3.773998 0.000000 4.792606\nY O\n4 6\ndirect\n0.641943 0.641943 0.641943 Y\n0.858057 0.858057 0.858057 Y\n0.141943 0.141943 0.141943 Y\n0.358057 0.358057 0.358057 Y\n0.457024 0.750000 0.042976 O\n0.957024 0.542976 0.250000 O\n0.250000 0.957024 0.542976 O\n0.750000 0.042976 0.457024 O\n0.042976 0.457024 0.750000 O\n0.542976 0.250000 0.957024 O\n",
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"formula_full": "Y4 O6",
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},
{
"id": "mp-754760",
"created_at": "2022-09-04T14:45:24.078123Z",
"structure_string": "Eu1 Re2 O8\n1.0\n3.186180 -5.518626 0.000000\n3.186180 5.518626 0.000000\n0.000000 0.000000 6.524608\nEu Re O\n1 2 8\ndirect\n0.000000 0.000000 0.500000 Eu\n0.333333 0.666667 0.802321 Re\n0.666667 0.333333 0.197679 Re\n0.223111 0.854661 0.713007 O\n0.145339 0.368450 0.713007 O\n0.333333 0.666667 0.068106 O\n0.368450 0.223111 0.286993 O\n0.631550 0.776889 0.713007 O\n0.666667 0.333333 0.931894 O\n0.854661 0.631550 0.286993 O\n0.776889 0.145339 0.286993 O\n",
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{
"id": "mp-754761",
"created_at": "2022-09-04T14:46:59.526978Z",
"structure_string": "Sr8 Hf4 O16\n1.0\n5.837877 0.000000 0.000000\n0.000000 5.837877 0.000000\n0.000000 0.000000 12.674718\nSr Hf O\n8 4 16\ndirect\n0.263552 0.763552 0.101708 Sr\n0.263552 0.236448 0.601708 Sr\n0.736448 0.763552 0.601708 Sr\n0.736448 0.236448 0.101708 Sr\n0.763552 0.263552 0.398292 Sr\n0.763552 0.736448 0.898292 Sr\n0.236448 0.263552 0.898292 Sr\n0.236448 0.736448 0.398292 Sr\n0.250000 0.750000 0.750000 Hf\n0.250000 0.250000 0.250000 Hf\n0.750000 0.250000 0.750000 Hf\n0.750000 0.750000 0.250000 Hf\n0.287318 0.212682 0.086829 O\n0.287318 0.787318 0.586829 O\n0.500000 0.000000 0.771217 O\n0.500000 0.000000 0.271217 O\n0.500000 0.500000 0.750000 O\n0.500000 0.500000 0.250000 O\n0.712682 0.212682 0.586829 O\n0.712682 0.787318 0.086829 O\n0.787318 0.287318 0.913171 O\n0.787318 0.712682 0.413171 O\n0.000000 0.000000 0.250000 O\n0.000000 0.500000 0.228783 O\n0.000000 0.000000 0.750000 O\n0.000000 0.500000 0.728783 O\n0.212682 0.712682 0.913171 O\n0.212682 0.287318 0.413171 O\n",
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"formula_full": "Sr8 Hf4 O16",
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{
"id": "mp-754762",
"created_at": "2022-09-04T14:45:29.403675Z",
"structure_string": "Li4 Mn3 V2 Cr3 O16\n1.0\n5.834406 0.009450 -0.018831\n-2.909039 5.042161 0.000138\n-0.030395 -0.017297 9.416902\nLi Mn V Cr O\n4 3 2 3 16\ndirect\n0.335384 0.667662 0.897521 Li\n0.994106 0.997137 0.996234 Li\n0.997167 0.998629 0.495209 Li\n0.672814 0.336384 0.393524 Li\n0.658510 0.829262 0.215281 Mn\n0.830132 0.660340 0.714309 Mn\n0.830575 0.170463 0.714439 Mn\n0.327460 0.663835 0.491608 V\n0.657947 0.329051 0.992779 V\n0.169968 0.831220 0.213129 Cr\n0.170037 0.338638 0.213223 Cr\n0.339407 0.169656 0.713372 Cr\n0.173227 0.836817 0.596174 O\n0.048367 0.524383 0.341713 O\n0.338417 0.669147 0.106063 O\n0.994066 0.997057 0.307871 O\n0.998294 0.998981 0.807821 O\n0.171792 0.335972 0.596572 O\n0.482902 0.961753 0.338702 O\n0.483198 0.521656 0.338847 O\n0.330881 0.165341 0.099530 O\n0.665441 0.832655 0.597961 O\n0.520139 0.477125 0.843469 O\n0.521329 0.042801 0.842738 O\n0.670345 0.335414 0.607086 O\n0.827233 0.660654 0.097199 O\n0.963732 0.481749 0.838211 O\n0.827128 0.166521 0.097252 O\n",
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"formula_full": "Li4 Mn3 V2 Cr3 O16",
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{
"id": "mp-754763",
"created_at": "2022-09-04T14:45:53.308757Z",
"structure_string": "Li4 V4 B4 O16\n1.0\n9.573678 0.002047 -0.001302\n-4.785326 6.903567 0.000771\n-0.000711 0.000095 5.200003\nLi V B O\n4 4 4 16\ndirect\n0.231148 0.506219 0.771753 Li\n0.274905 0.506213 0.271875 Li\n0.725141 0.493813 0.271921 Li\n0.768786 0.493831 0.771906 Li\n0.129157 0.804316 0.466094 V\n0.325044 0.195910 0.965978 V\n0.674911 0.804037 0.965990 V\n0.870902 0.195684 0.466204 V\n0.193436 0.770886 0.018449 B\n0.577174 0.770718 0.518224 B\n0.422700 0.229226 0.518262 B\n0.806634 0.229178 0.018436 B\n0.191137 0.929073 0.105554 O\n0.195198 0.721137 0.771120 O\n0.188735 0.667565 0.229499 O\n0.081047 0.315228 0.504317 O\n0.234510 0.315590 0.004278 O\n0.262263 0.071210 0.605484 O\n0.478611 0.667435 0.729239 O\n0.525721 0.721087 0.270858 O\n0.474216 0.278880 0.270931 O\n0.521299 0.332504 0.729267 O\n0.737629 0.928741 0.605572 O\n0.765505 0.684334 0.004332 O\n0.919054 0.684723 0.504322 O\n0.811513 0.332622 0.229430 O\n0.804883 0.278972 0.771074 O\n0.808741 0.070867 0.105593 O\n",
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{
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{
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{
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"id": "mp-754768",
"created_at": "2022-09-04T14:46:59.242739Z",
"structure_string": "Tb4 Pt4 O14\n1.0\n0.000000 5.157684 5.157684\n5.157684 0.000000 5.157684\n5.157684 5.157684 0.000000\nTb Pt O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Tb\n0.625000 0.625000 0.625000 Tb\n0.625000 0.125000 0.625000 Tb\n0.125000 0.625000 0.625000 Tb\n0.125000 0.125000 0.125000 Pt\n0.625000 0.125000 0.125000 Pt\n0.125000 0.625000 0.125000 Pt\n0.125000 0.125000 0.625000 Pt\n0.034591 0.465409 0.465409 O\n0.784591 0.784591 0.215409 O\n0.784591 0.215409 0.215409 O\n0.465409 0.034591 0.465409 O\n0.034591 0.465409 0.034591 O\n0.750000 0.750000 0.750000 O\n0.034591 0.034591 0.465409 O\n0.215409 0.784591 0.215409 O\n0.215409 0.215409 0.784591 O\n0.500000 0.500000 0.500000 O\n0.784591 0.215409 0.784591 O\n0.465409 0.034591 0.034591 O\n0.465409 0.465409 0.034591 O\n0.215409 0.784591 0.784591 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Tb",
"Pt",
"O"
],
"chemical_system": "O-Pt-Tb",
"density": 9.924449777654742,
"density_atomic": 0.08017306633232181,
"volume": 274.4063687025363,
"volume_molar": 7.511426262577874,
"formula_full": "Tb4 Pt4 O14",
"formula_reduced": "Tb2Pt2O7",
"formula_anonymous": "A2B2C7",
"energy": -165.99801266,
"energy_per_atom": -7.545364211818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.38001266,
"band_gap": 1.3893,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000471,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.503000Z",
"spacegroup": 227
}
]
}