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{
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"structure_string": "Si8 O16\n1.0\n4.719159 0.000000 0.000000\n0.000000 7.122919 0.000000\n0.000000 0.000000 9.774747\nSi O\n8 16\ndirect\n0.226760 0.423927 0.602236 Si\n0.226760 0.076073 0.102236 Si\n0.226760 0.923927 0.397764 Si\n0.226760 0.576073 0.897764 Si\n0.773240 0.923927 0.897764 Si\n0.773240 0.076073 0.602236 Si\n0.773240 0.423927 0.102236 Si\n0.773240 0.576073 0.397764 Si\n0.000000 0.500000 0.000000 O\n0.663452 0.500000 0.250000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.750000 0.339459 O\n0.500000 0.000000 0.500000 O\n0.000000 0.250000 0.660541 O\n0.000000 0.250000 0.160541 O\n0.663452 0.000000 0.750000 O\n0.000000 0.750000 0.839459 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.336548 0.000000 0.250000 O\n0.500000 0.500000 0.000000 O\n0.336548 0.500000 0.750000 O\n0.000000 0.000000 0.000000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Rb4 C1\n1.0\n-5.678165 5.678165 2.171131\n5.678165 -5.678165 2.171131\n5.678165 5.678165 -2.171131\nRb C\n4 1\ndirect\n0.267430 0.500000 0.767430 Rb\n0.732570 0.500000 0.232570 Rb\n0.500000 0.267430 0.767430 Rb\n0.500000 0.732570 0.232570 Rb\n0.000000 0.000000 0.000000 C\n",
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{
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"structure_string": "Na2 O1\n1.0\n0.000000 2.797544 2.797544\n2.797544 0.000000 2.797544\n2.797544 2.797544 0.000000\nNa O\n2 1\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:42:46.948489Z",
"structure_string": "V2 Ru6\n1.0\n2.732538 -4.732895 0.000000\n2.732538 4.732895 0.000000\n0.000000 0.000000 4.258145\nV Ru\n2 6\ndirect\n0.333333 0.666667 0.750000 V\n0.666667 0.333333 0.250000 V\n0.169878 0.339756 0.250000 Ru\n0.660244 0.830122 0.250000 Ru\n0.169878 0.830122 0.250000 Ru\n0.830122 0.660244 0.750000 Ru\n0.339756 0.169878 0.750000 Ru\n0.830122 0.169878 0.750000 Ru\n",
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{
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"structure_string": "Sb1 Pt7\n1.0\n0.000000 4.030074 4.030074\n4.030074 0.000000 4.030074\n4.030074 4.030074 0.000000\nSb Pt\n1 7\ndirect\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n0.500000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n",
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{
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"structure_string": "Y2 Br6\n1.0\n6.276127 3.640995 0.000000\n-6.276127 3.640995 0.000000\n0.000000 2.497053 6.858810\nY Br\n2 6\ndirect\n0.833218 0.166782 0.000000 Y\n0.166782 0.833218 0.000000 Y\n0.941390 0.579984 0.767641 Br\n0.579984 0.941390 0.767641 Br\n0.789281 0.789281 0.239245 Br\n0.210719 0.210719 0.760755 Br\n0.420016 0.058610 0.232359 Br\n0.058610 0.420016 0.232359 Br\n",
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{
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"id": "mp-1245025",
"created_at": "2022-09-04T14:42:50.029460Z",
"structure_string": "B40 O60\n1.0\n11.634263 -0.527712 -0.717384\n-0.548070 10.541105 0.114079\n-0.757572 0.097041 10.507494\nB O\n40 60\ndirect\n0.855086 0.784157 0.035454 B\n0.299771 0.570014 0.559394 B\n0.838796 0.143270 0.123907 B\n0.847198 0.511737 0.769307 B\n0.273394 0.331096 0.930494 B\n0.856756 0.159169 0.457764 B\n0.646791 0.745814 0.477870 B\n0.302951 0.992061 0.469080 B\n0.097585 0.492081 0.197005 B\n0.697461 0.522389 0.433335 B\n0.350229 0.160103 0.079058 B\n0.927311 0.008207 0.974009 B\n0.087731 0.225565 0.489669 B\n0.378454 0.701312 0.173399 B\n0.781006 0.941118 0.524065 B\n0.657050 0.973640 0.108312 B\n0.323372 0.574257 0.977040 B\n0.654807 0.438553 0.819528 B\n0.799777 0.290779 0.788752 B\n0.587773 0.748049 0.141087 B\n0.026682 0.688943 0.801665 B\n0.467394 0.031557 0.952736 B\n0.473465 0.509212 0.688348 B\n0.675065 0.281741 0.448471 B\n0.503705 0.118755 0.508622 B\n0.232027 0.818287 0.293675 B\n0.938618 0.355091 0.215583 B\n0.055641 0.930038 0.828982 B\n0.910041 0.482333 0.426901 B\n0.475355 0.702336 0.566453 B\n0.681730 0.599782 0.008908 B\n0.550577 0.033408 0.746482 B\n0.761115 0.059201 0.727575 B\n0.167934 0.300377 0.711528 B\n0.241178 0.720887 0.805430 B\n0.213771 0.924745 0.680987 B\n0.361180 0.185218 0.316033 B\n0.097943 0.487373 0.589681 B\n0.040256 0.730350 0.193548 B\n0.219297 0.346533 0.328355 B\n0.849780 0.900529 0.972384 O\n0.886089 0.390858 0.785939 O\n0.291926 0.912765 0.372297 O\n0.653543 0.487851 0.949549 O\n0.357913 0.478106 0.628644 O\n0.180713 0.561245 0.530880 O\n0.113169 0.809701 0.280364 O\n0.152406 0.220774 0.607616 O\n0.360406 0.677622 0.513536 O\n0.222666 0.259497 0.827476 O\n0.781021 0.680658 0.998152 O\n0.549146 0.793531 0.513730 O\n0.465096 0.016007 0.822990 O\n0.255240 0.991218 0.577087 O\n0.271390 0.823885 0.729325 O\n0.554596 0.002255 0.041467 O\n0.973898 0.180281 0.470331 O\n0.943671 0.780740 0.137467 O\n0.122469 0.967190 0.731644 O\n0.740455 0.069944 0.141956 O\n0.137586 0.270186 0.383638 O\n0.374945 0.124209 0.209367 O\n0.812139 0.544879 0.423757 O\n0.370840 0.079944 0.987515 O\n0.025270 0.806038 0.859277 O\n0.983952 0.485476 0.538532 O\n0.126792 0.416338 0.697300 O\n0.519279 0.635071 0.671478 O\n0.586238 0.183137 0.449290 O\n0.322700 0.684627 0.900442 O\n0.916282 0.114446 0.043557 O\n0.671895 0.850878 0.147846 O\n0.603841 0.634886 0.091290 O\n0.926352 0.618102 0.770331 O\n0.664266 0.032238 0.790421 O\n0.305579 0.272670 0.048280 O\n0.024291 0.389329 0.140666 O\n0.639487 0.400943 0.436191 O\n0.354591 0.589448 0.104918 O\n0.533349 0.422631 0.753575 O\n0.790309 0.261381 0.458643 O\n0.694645 0.307080 0.822482 O\n0.511318 0.051733 0.616989 O\n0.827138 0.172748 0.743989 O\n0.132996 0.653838 0.781725 O\n0.806507 0.036749 0.439532 O\n0.629897 0.620809 0.437700 O\n0.486305 0.766803 0.190981 O\n0.732186 0.526576 0.750251 O\n0.067401 0.611517 0.165831 O\n0.287662 0.746393 0.221808 O\n0.938998 0.433183 0.318639 O\n0.292670 0.460112 0.918613 O\n0.016841 0.022154 0.898376 O\n0.384699 0.110690 0.439482 O\n0.858586 0.252108 0.196713 O\n0.327086 0.302003 0.324578 O\n0.197382 0.463014 0.274402 O\n0.748321 0.820906 0.475797 O\n0.788475 0.963645 0.652877 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"B",
"O"
],
"chemical_system": "B-O",
"density": 1.8066354275220913,
"density_atomic": 0.07813689741124445,
"volume": 1279.8051024945007,
"volume_molar": 7.707166472588111,
"formula_full": "B40 O60",
"formula_reduced": "B2O3",
"formula_anonymous": "A2B3",
"energy": -837.54198068,
"energy_per_atom": -8.3754198068,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -796.32198068,
"band_gap": 4.1254,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011737,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.870000Z",
"spacegroup": 1
}
]
}