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{
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"structure_string": "La6 F18\n1.0\n7.198583 0.000000 0.000000\n-3.599291 6.234155 -0.000000\n0.000000 -0.000000 7.354630\nLa F\n6 18\ndirect\n0.342194 -0.000000 0.250000 La\n0.657806 0.657807 0.250000 La\n0.657806 -0.000000 0.750000 La\n0.000000 0.657807 0.750000 La\n0.342194 0.342194 0.750000 La\n0.000000 0.342194 0.250000 La\n0.057552 0.689070 0.080967 F\n0.310930 0.368482 0.080967 F\n0.631519 0.942449 0.080967 F\n0.368482 0.310931 0.419033 F\n0.942449 0.631519 0.419033 F\n0.689069 0.057551 0.419033 F\n0.000000 0.000000 0.750000 F\n0.368481 0.057551 0.919033 F\n0.631519 0.689070 0.580967 F\n0.057551 0.368482 0.580967 F\n0.310931 0.942449 0.580967 F\n0.333334 0.666667 0.318801 F\n0.666667 0.333334 0.181199 F\n0.666667 0.333334 0.681199 F\n0.333334 0.666667 0.818801 F\n0.000000 0.000000 0.250000 F\n0.689070 0.631519 0.919033 F\n0.942449 0.310931 0.919033 F\n",
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{
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"created_at": "2022-09-04T14:35:50.500167Z",
"updated_at": "2022-09-04T14:35:50.500188Z",
"structure_string": "Fe8 O8 F8\n1.0\n0.000000 9.305118 -0.008660\n3.011029 0.000000 0.000000\n0.000000 -0.005227 -9.275559\nFe O F\n8 8 8\ndirect\n0.982194 0.000000 0.005622 Fe\n0.993699 0.000000 0.514893 Fe\n0.771079 0.500000 0.747768 Fe\n0.781469 0.500000 0.258532 Fe\n0.481751 0.000000 0.496881 Fe\n0.488211 0.000000 0.013258 Fe\n0.239352 0.500000 0.724082 Fe\n0.264915 0.500000 0.251311 Fe\n0.140412 0.000000 0.642711 O\n0.343789 0.000000 0.339974 O\n0.395551 0.500000 0.106534 O\n0.398168 0.500000 0.590938 O\n0.857545 0.000000 0.358865 O\n0.846651 0.000000 0.850655 O\n0.905070 0.500000 0.104970 O\n0.899893 0.500000 0.598748 O\n0.648877 0.000000 0.649610 F\n0.656147 0.000000 0.153565 F\n0.592271 0.500000 0.901839 F\n0.601196 0.500000 0.395208 F\n0.344370 0.000000 0.845322 F\n0.156684 0.000000 0.152716 F\n0.104401 0.500000 0.903676 F\n0.106301 0.500000 0.392321 F\n",
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{
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"created_at": "2022-09-04T14:36:04.223973Z",
"updated_at": "2022-09-04T14:36:04.224131Z",
"structure_string": "Na4 In4 Br16\n1.0\n6.767218 0.000000 0.000000\n0.000000 10.421647 0.000000\n0.000000 0.000000 10.861711\nNa In Br\n4 4 16\ndirect\n0.305999 0.781832 0.897115 Na\n0.806000 0.218168 0.602885 Na\n0.194001 0.281832 0.102885 Na\n0.694001 0.718169 0.397115 Na\n0.218560 0.992526 0.460949 In\n0.781441 0.507474 0.960949 In\n0.718560 0.007474 0.039051 In\n0.281441 0.492526 0.539051 In\n0.404256 0.503169 0.958588 Br\n0.899249 0.702233 0.840733 Br\n0.095744 0.003169 0.041412 Br\n0.070389 0.196217 0.364874 Br\n0.600751 0.202232 0.159267 Br\n0.399249 0.297768 0.659267 Br\n0.941741 0.507393 0.172695 Br\n0.100751 0.797768 0.340733 Br\n0.058259 0.992608 0.672695 Br\n0.558259 0.007393 0.827305 Br\n0.441741 0.492608 0.327305 Br\n0.429611 0.696217 0.635126 Br\n0.570390 0.803783 0.135126 Br\n0.904256 0.496831 0.541412 Br\n0.929611 0.303783 0.864874 Br\n0.595745 -0.003169 0.458588 Br\n",
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{
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"structure_string": "Na8 Mn4 O12\n1.0\n5.389704 0.005260 -0.001787\n-1.666044 5.125801 0.000257\n-1.858536 -2.565086 8.986341\nNa Mn O\n8 4 12\ndirect\n0.993498 0.494219 0.987823 Na\n0.421948 0.422667 0.844705 Na\n0.826910 0.327594 0.654588 Na\n0.255351 0.256060 0.511470 Na\n0.743493 0.744202 0.487826 Na\n0.671949 0.172606 0.344701 Na\n0.576903 0.577550 0.154593 Na\n0.505298 0.006007 0.011465 Na\n0.165211 0.665923 0.331244 Mn\n0.083604 0.084324 0.168049 Mn\n0.915203 0.915944 0.831244 Mn\n0.333608 0.834345 0.668049 Mn\n0.803416 0.804140 0.999647 O\n0.657439 0.109918 0.813239 O\n0.154941 0.703960 0.813236 O\n0.591367 0.640381 0.686059 O\n0.093857 0.046330 0.686050 O\n0.445402 0.946119 0.499643 O\n0.053423 0.554142 0.499648 O\n0.953226 0.905668 0.313242 O\n0.359182 0.408158 0.313237 O\n0.295587 0.844566 0.186050 O\n0.889629 0.342075 0.186055 O\n0.195397 0.196120 0.999645 O\n",
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"structure_string": "K4 Mn4 F16\n1.0\n5.708375 0.000000 -0.055295\n0.000000 7.697022 0.000000\n0.017428 0.000000 7.754918\nK Mn F\n4 4 16\ndirect\n0.517560 0.694658 0.252514 K\n0.482439 0.194658 0.247486 K\n0.482439 0.305342 0.747486 K\n0.517561 0.805342 0.752514 K\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.293470 0.578628 0.556195 F\n0.901895 0.480174 0.766228 F\n0.098104 0.519825 0.233772 F\n0.901895 0.019826 0.266227 F\n0.706530 0.421372 0.443805 F\n0.098104 0.980174 0.733772 F\n0.877725 0.731076 0.499133 F\n0.705611 0.435154 0.066612 F\n0.122274 0.268924 0.500867 F\n0.877726 0.768924 0.999133 F\n0.293470 0.921372 0.056194 F\n0.294389 0.935154 0.433387 F\n0.294389 0.564846 0.933387 F\n0.706530 0.078628 0.943805 F\n0.122274 0.231076 0.000866 F\n0.705611 0.064846 0.566613 F\n",
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"structure_string": "Sr2 Nb6 N2 O14\n1.0\n3.842663 0.000458 -0.003605\n-0.001554 8.953756 -0.008552\n-1.912404 -0.085794 10.350643\nSr Nb N O\n2 6 2 14\ndirect\n0.018610 0.748528 0.034919 Sr\n0.982475 0.254113 0.962222 Sr\n0.375851 0.940684 0.748987 Nb\n0.760479 0.752508 0.518360 Nb\n0.367678 0.545345 0.732709 Nb\n0.624877 0.437968 0.247266 Nb\n0.234077 0.230216 0.465614 Nb\n0.623499 0.062167 0.244603 Nb\n0.573012 0.253296 0.143544 N\n0.155217 0.092479 0.307992 N\n0.713689 0.263805 0.424854 O\n0.298522 0.406692 0.594510 O\n0.152591 0.413647 0.302660 O\n0.437995 0.420982 0.873202 O\n0.562097 0.584075 0.121899 O\n0.854377 0.598402 0.706120 O\n0.852656 0.912137 0.702629 O\n0.427509 0.755803 0.852368 O\n0.293512 0.750179 0.584397 O\n0.704434 0.907280 0.406356 O\n0.299245 0.088483 0.595847 O\n0.559509 0.916325 0.116749 O\n0.706428 0.591922 0.410247 O\n0.439552 0.083713 0.876291 O\n",
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"formula_reduced": "LaSiBO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.7374867104166665,
"spacegroup": 152
},
{
"id": "jvasp-98982",
"created_at": "2022-09-04T14:35:47.597211Z",
"updated_at": "2022-09-04T14:35:47.597231Z",
"structure_string": "Ba8 Zn4 O12\n1.0\n5.863206 -0.000000 0.361740\n2.931604 5.755350 0.180870\n-0.024339 0.000000 12.717259\nBa Zn O\n8 4 12\ndirect\n0.862681 0.791962 0.424994 Ba\n0.137319 0.208037 0.575006 Ba\n0.654642 0.208037 0.924994 Ba\n0.562351 0.410365 0.347471 Ba\n0.972716 0.589635 0.847471 Ba\n0.437649 0.589635 0.652530 Ba\n0.027284 0.410365 0.152530 Ba\n0.345358 0.791962 0.075006 Ba\n0.726191 0.004125 0.163621 Zn\n0.273809 0.995875 0.836379 Zn\n0.269685 0.004125 0.336379 Zn\n0.730315 0.995875 0.663621 Zn\n0.131881 0.197285 0.965342 O\n0.856408 0.657179 0.633149 O\n0.486413 0.657179 0.866851 O\n0.143592 0.342821 0.366851 O\n0.404546 0.190910 0.750000 O\n0.996289 0.007424 0.250000 O\n0.003711 0.992576 0.750000 O\n0.329164 0.802715 0.465342 O\n0.868119 0.802715 0.034658 O\n0.670836 0.197285 0.534658 O\n0.513587 0.342821 0.133149 O\n0.595454 0.809090 0.250000 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Zn",
"O"
],
"chemical_system": "Ba-O-Zn",
"density": 6.0056168928875575,
"density_atomic": 0.05591902044126207,
"volume": 429.1920675758234,
"volume_molar": 10.76939601673767,
"formula_full": "Ba8 Zn4 O12",
"formula_reduced": "Ba2ZnO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.5580471616666668,
"spacegroup": 15
}
]
}