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{
"id": "mp-753045",
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"structure_string": "Li8 V4 O8 F4\n1.0\n-3.009014 0.000161 -0.000448\n0.000625 -10.054243 0.071292\n-1.503305 -2.564130 7.400781\nLi V O F\n8 4 8 4\ndirect\n0.937855 0.295177 0.124810 Li\n0.920930 0.790637 0.158068 Li\n0.577987 0.957434 0.843805 Li\n0.572690 0.442283 0.854485 Li\n0.076879 0.700766 0.846097 Li\n0.420583 0.537478 0.159251 Li\n0.437832 0.056736 0.124643 Li\n0.065162 0.219287 0.869368 Li\n0.747467 0.859316 0.505130 V\n0.747733 0.370885 0.504349 V\n0.251042 0.630292 0.497852 V\n0.243177 0.137263 0.513594 V\n0.670314 0.165039 0.659571 O\n0.669231 0.664909 0.661747 O\n0.821970 0.580411 0.355685 O\n0.183243 0.925712 0.633837 O\n0.328253 0.832335 0.343381 O\n0.179847 0.424508 0.640377 O\n0.324294 0.332214 0.350979 O\n0.498788 0.250179 0.002493 O\n0.825299 0.079985 0.349264 F\n0.501328 0.750275 0.997295 F\n0.997942 0.508993 0.004493 F\n0.000237 0.987888 0.999429 F\n",
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{
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"created_at": "2022-09-04T14:43:10.647264Z",
"structure_string": "Li3 Ti2 Co3 O10\n1.0\n5.025512 0.000000 0.000000\n0.803644 5.174466 0.000000\n2.034470 1.851399 7.204574\nLi Ti Co O\n3 2 3 10\ndirect\n0.511709 0.775406 0.398142 Li\n0.000000 0.500000 0.500000 Li\n0.488291 0.224594 0.601858 Li\n0.026594 0.874956 0.688381 Ti\n0.973406 0.125044 0.311619 Ti\n0.500000 0.000000 0.000000 Co\n0.985496 0.309891 0.892903 Co\n0.014504 0.690109 0.107097 Co\n0.243824 0.974465 0.848992 O\n0.783904 0.880070 0.528451 O\n0.797206 0.679753 0.935401 O\n0.245273 0.794746 0.225479 O\n0.216627 0.553942 0.659416 O\n0.783373 0.446058 0.340584 O\n0.754727 0.205254 0.774521 O\n0.202794 0.320247 0.064599 O\n0.216096 0.119930 0.471549 O\n0.756176 0.025535 0.151008 O\n",
"nsites": 18,
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"elements": [
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"volume": 187.3501988870893,
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"formula_full": "Li3 Ti2 Co3 O10",
"formula_reduced": "Li3Ti2Co3O10",
"formula_anonymous": "A2B3C3D10",
"energy": -131.59540621,
"energy_per_atom": -7.310855900555556,
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"spacegroup": 2
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{
"id": "mp-753047",
"created_at": "2022-09-04T14:43:00.115901Z",
"structure_string": "Li2 Co2 Ni2 O8\n1.0\n-2.817187 2.869923 4.169741\n2.817187 -2.869923 4.169741\n2.817187 2.869923 -4.169741\nLi Co Ni O\n2 2 2 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.226879 0.204950 0.478071 O\n0.217819 0.251454 0.966365 O\n0.773121 0.251192 0.978071 O\n0.785090 0.251454 0.533635 O\n0.214910 0.748546 0.466365 O\n0.226879 0.748808 0.021929 O\n0.782181 0.748546 0.033635 O\n0.773121 0.795050 0.521929 O\n",
"nsites": 14,
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"elements": [
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"density": 4.643929691541669,
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"volume": 134.8512547331865,
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"formula_full": "Li2 Co2 Ni2 O8",
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{
"id": "mp-753048",
"created_at": "2022-09-04T14:46:14.070665Z",
"structure_string": "Ti3 Sn3 O12\n1.0\n3.347236 4.594969 0.000000\n-3.347236 4.594969 0.000000\n0.000000 2.855724 6.876495\nTi Sn O\n3 3 12\ndirect\n0.676028 0.676028 0.314257 Ti\n0.654970 0.654970 0.819277 Ti\n0.994830 0.994830 0.000300 Ti\n0.336859 0.336859 0.166209 Sn\n0.332168 0.332168 0.671072 Sn\n0.998610 0.998610 0.501776 Sn\n0.633390 0.016170 0.677303 O\n0.966522 0.373429 0.339033 O\n0.093684 0.093684 0.715313 O\n0.447206 0.447206 0.366974 O\n0.770948 0.770948 0.044070 O\n0.899445 0.899445 0.288906 O\n0.571388 0.571388 0.628092 O\n0.220293 0.220293 0.974227 O\n0.373429 0.966522 0.339033 O\n0.704769 0.309292 0.988429 O\n0.016170 0.633390 0.677303 O\n0.309292 0.704769 0.988429 O\n",
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"formula_full": "Ti3 Sn3 O12",
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"formula_anonymous": "ABC4",
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"spacegroup": 8
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{
"id": "mp-753049",
"created_at": "2022-09-04T14:46:16.232907Z",
"structure_string": "Na1 Ni5 O6\n1.0\n1.473835 0.875008 4.921170\n4.516207 -2.599370 0.043060\n0.008444 5.211241 0.004540\nNa Ni O\n1 5 6\ndirect\n0.500001 0.166667 0.833318 Na\n0.500014 0.834233 0.165755 Ni\n0.000009 0.666848 0.333152 Ni\n0.999966 0.002359 0.997736 Ni\n0.000020 0.330676 0.669221 Ni\n0.499981 0.498709 0.501310 Ni\n0.766220 0.430857 0.098244 O\n0.233777 0.901782 0.569193 O\n0.240411 0.257630 0.280196 O\n0.757669 0.081218 0.390757 O\n0.242315 0.609261 0.918796 O\n0.759617 0.719760 0.742323 O\n",
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"volume": 115.5622248122482,
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"formula_full": "Na1 Ni5 O6",
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"spacegroup": 12
},
{
"id": "mp-753050",
"created_at": "2022-09-04T14:39:13.249972Z",
"structure_string": "Li4 Fe2 Ni2 O8\n1.0\n2.095515 4.721349 -0.000077\n-0.000092 -0.000055 5.782319\n5.162309 -0.182202 -0.000079\nLi Fe Ni O\n4 2 2 8\ndirect\n0.500005 0.250009 0.999995 Li\n0.999986 0.749993 0.500014 Li\n0.500009 0.000767 0.500001 Li\n0.999998 0.499231 0.999992 Li\n0.499984 0.750012 0.000016 Fe\n0.999960 0.249988 0.500039 Fe\n0.000025 0.000396 0.999994 Ni\n0.500008 0.499604 0.499976 Ni\n0.768001 0.249858 0.267699 O\n0.266038 0.750148 0.766333 O\n0.232303 0.250163 0.731997 O\n0.733669 0.749832 0.233960 O\n0.728577 0.499817 0.728825 O\n0.228872 0.000172 0.228613 O\n0.771163 0.000183 0.771407 O\n0.271403 0.499828 0.271140 O\n",
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{
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"created_at": "2022-09-04T14:41:07.829197Z",
"structure_string": "Li2 Cr2 P2 H2 O10\n1.0\n5.404388 0.002124 0.004494\n-2.090699 7.021696 0.024948\n-0.709563 -1.957911 4.710047\nLi Cr P H O\n2 2 2 2 10\ndirect\n0.396144 0.822416 0.745186 Li\n0.603865 0.177577 0.254808 Li\n0.999907 0.499963 0.000086 Cr\n0.000026 0.000091 0.999999 Cr\n0.359468 0.233037 0.676284 P\n0.640546 0.766957 0.323710 P\n0.063784 0.342428 0.356225 H\n0.936215 0.657563 0.643759 H\n0.049468 0.724541 0.841109 O\n0.205273 0.384225 0.726463 O\n0.343271 0.659489 0.306938 O\n0.248610 0.070803 0.368202 O\n0.337832 0.119760 0.887126 O\n0.662184 0.880234 0.112862 O\n0.751398 0.929190 0.631797 O\n0.656732 0.340508 0.693053 O\n0.794733 0.615767 0.273528 O\n0.950543 0.275451 0.158864 O\n",
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{
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"structure_string": "V4 O4 F6\n1.0\n3.729258 -0.000151 0.000061\n1.864425 5.035903 -0.001323\n0.000163 -0.002684 9.920751\nV O F\n4 4 6\ndirect\n0.144376 0.711286 0.441272 V\n0.855509 0.288944 0.558626 V\n0.144445 0.711129 0.058734 V\n0.855532 0.288905 0.941380 V\n0.327746 0.344496 0.536050 O\n0.327640 0.344717 0.963714 O\n0.672341 0.655314 0.036345 O\n0.672246 0.655516 0.463887 O\n0.206816 0.586235 0.249935 F\n0.793222 0.413696 0.750068 F\n0.038746 0.922582 0.882008 F\n0.038749 0.922625 0.617902 F\n0.961293 0.077332 0.118010 F\n0.961338 0.077224 0.382070 F\n",
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{
"id": "mp-753053",
"created_at": "2022-09-04T14:40:42.043317Z",
"structure_string": "Li4 V2 F8\n1.0\n-3.002234 3.139908 4.271324\n3.002234 -3.139908 4.271324\n3.002234 3.139908 -4.271324\nLi V F\n4 2 8\ndirect\n0.884211 0.134211 0.750000 Li\n0.500000 0.000000 0.000000 Li\n0.115789 0.865789 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.253297 0.265551 0.512254 F\n0.263630 0.745491 0.518139 F\n0.727352 0.745491 0.981861 F\n0.253297 0.741043 0.987746 F\n0.746703 0.258957 0.012254 F\n0.272648 0.254509 0.018139 F\n0.736370 0.254509 0.481861 F\n0.746703 0.734449 0.487746 F\n",
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{
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"structure_string": "K4 I4 O8 F8\n1.0\n6.005670 0.000000 0.000000\n0.000000 8.731818 0.000000\n0.000000 0.000000 8.809366\nK I O F\n4 4 8 8\ndirect\n0.482272 0.257399 0.217175 K\n0.482272 0.757399 0.282825 K\n0.517728 0.257399 0.717175 K\n0.517728 0.757399 0.782825 K\n0.046592 0.020389 0.017585 I\n0.953408 0.520389 0.982415 I\n0.046592 0.520389 0.482415 I\n0.953408 0.020389 0.517585 I\n0.990366 0.726229 0.988981 O\n0.178121 0.997097 0.200416 O\n0.178121 0.497097 0.299584 O\n0.990366 0.226229 0.511019 O\n0.009634 0.726229 0.488981 O\n0.821879 0.997097 0.700416 O\n0.821879 0.497097 0.799584 O\n0.009634 0.226229 0.011019 O\n0.638332 0.540698 0.079181 F\n0.739808 0.994789 0.108602 F\n0.739808 0.494789 0.391398 F\n0.638332 0.040698 0.420820 F\n0.361668 0.540698 0.579180 F\n0.260192 0.994789 0.608602 F\n0.260192 0.494789 0.891398 F\n0.361668 0.040698 0.920820 F\n",
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{
"id": "mp-753055",
"created_at": "2022-09-04T14:40:07.727926Z",
"structure_string": "Tb1 Bi5 O9\n1.0\n3.888421 0.000000 0.000000\n0.165402 6.883255 0.000000\n1.918417 0.939461 9.332225\nTb Bi O\n1 5 9\ndirect\n0.020707 0.988477 0.021762 Tb\n0.151689 0.408224 0.659690 Bi\n0.528535 0.457315 0.997292 Bi\n0.332229 0.112869 0.350894 Bi\n0.858894 0.609707 0.321931 Bi\n0.660163 0.871140 0.661147 Bi\n0.849915 0.210850 0.523401 O\n0.188104 0.745362 0.567343 O\n0.365939 0.445478 0.290385 O\n0.474617 0.146579 0.107855 O\n0.059225 0.303599 0.896220 O\n0.591041 0.909343 0.887225 O\n0.638652 0.543892 0.739775 O\n0.929224 0.936196 0.275966 O\n0.955310 0.645184 0.091424 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Tb",
"Bi",
"O"
],
"chemical_system": "Bi-O-Tb",
"density": 8.960438890775194,
"density_atomic": 0.060053582326220004,
"volume": 249.77693950908318,
"volume_molar": 10.02794592217136,
"formula_full": "Tb1 Bi5 O9",
"formula_reduced": "TbBi5O9",
"formula_anonymous": "AB5C9",
"energy": -98.13562366,
"energy_per_atom": -6.542374910666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.95262366,
"band_gap": 1.6102,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0018459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.165000Z",
"spacegroup": 1
},
{
"id": "mp-753056",
"created_at": "2022-09-04T14:42:56.804164Z",
"structure_string": "Ho2 B2 O6\n1.0\n2.053224 -3.348762 0.000000\n2.053224 3.348762 0.000000\n0.000000 0.000000 8.618539\nHo B O\n2 2 6\ndirect\n0.053749 0.053749 0.000000 Ho\n0.053749 0.053749 0.500000 Ho\n0.501321 0.758858 0.250000 B\n0.758858 0.501321 0.750000 B\n0.333209 0.674024 0.103049 O\n0.333209 0.674024 0.396951 O\n0.893097 0.962740 0.250000 O\n0.674024 0.333209 0.603049 O\n0.674024 0.333209 0.896951 O\n0.962740 0.893097 0.750000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"B",
"O"
],
"chemical_system": "B-Ho-O",
"density": 6.269566790805142,
"density_atomic": 0.08437537930602912,
"volume": 118.51798572341875,
"volume_molar": 7.137319926180981,
"formula_full": "Ho2 B2 O6",
"formula_reduced": "HoBO3",
"formula_anonymous": "ABC3",
"energy": -86.92011009,
"energy_per_atom": -8.692011009,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.79811009,
"band_gap": 4.5465,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.528000Z",
"spacegroup": 40
}
]
}