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{
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{
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"structure_string": "Li4 Nb2 Fe3 Co3 O16\n1.0\n5.764494 0.026191 0.064086\n2.892945 4.986076 0.064086\n-0.076987 -0.044572 9.396277\nLi Nb Fe Co O\n4 2 3 3 16\ndirect\n0.668388 0.668389 0.101192 Li\n0.000298 0.000298 0.004780 Li\n-0.000023 -0.000023 0.503669 Li\n0.334450 0.334451 0.604737 Li\n0.667179 0.667181 0.505935 Nb\n0.331443 0.331444 0.004260 Nb\n0.830514 0.830517 0.783154 Fe\n0.175512 0.655757 0.283302 Fe\n0.655755 0.175513 0.283302 Fe\n0.167848 0.167849 0.285561 Co\n0.337484 0.831134 0.784729 Co\n0.831131 0.337487 0.784729 Co\n0.163103 0.163104 0.901478 O\n0.161862 0.673866 0.900057 O\n0.331703 0.331704 0.390971 O\n0.482901 0.036223 0.166482 O\n0.036222 0.482902 0.166482 O\n0.837267 0.837269 0.399887 O\n0.966297 0.516543 0.666371 O\n0.518159 0.518161 0.666112 O\n0.833338 0.327887 0.401179 O\n-0.001572 -0.001572 0.194073 O\n-0.001431 -0.001431 0.692157 O\n0.668279 0.668282 0.887799 O\n0.485420 0.485422 0.162088 O\n0.327886 0.833340 0.401179 O\n0.516541 0.966300 0.666371 O\n0.673864 0.161864 0.900057 O\n",
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{
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"created_at": "2022-09-04T14:38:31.643123Z",
"updated_at": "2022-09-04T14:38:31.643149Z",
"structure_string": "K2 Sn2 P2 C2 O14\n1.0\n0.000000 5.031248 -0.450114\n6.529754 0.000000 0.000000\n0.000000 0.576698 -9.586142\nK Sn P C O\n2 2 2 2 14\ndirect\n0.914792 0.649640 0.147400 K\n0.085209 0.149641 0.852600 K\n0.268707 0.229500 0.342992 Sn\n0.731294 0.729500 0.657007 Sn\n0.306238 0.732123 0.431608 P\n0.693763 0.232123 0.568392 P\n0.464857 0.241024 0.083212 C\n0.535143 0.741023 0.916788 C\n0.389737 0.743136 0.811071 O\n0.744700 0.416320 0.660524 O\n0.746832 0.045446 0.657721 O\n0.127363 0.734646 0.576174 O\n0.398664 0.230228 0.538270 O\n0.601336 0.730228 0.461729 O\n0.610263 0.243137 0.188928 O\n0.253169 0.545445 0.342278 O\n0.255301 0.916319 0.339476 O\n0.798976 0.739424 0.870105 O\n0.201025 0.239424 0.129894 O\n0.438114 0.740660 0.043087 O\n0.872638 0.234647 0.423825 O\n0.561886 0.240660 -0.043088 O\n",
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{
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"structure_string": "Li4 Al2 Cr4 Sb2 O16\n1.0\n5.847101 -0.005946 0.026503\n2.956406 5.044630 0.026503\n-0.006831 -0.003910 9.542702\nLi Al Cr Sb O\n4 2 4 2 16\ndirect\n0.334201 0.334200 0.598241 Li\n0.665572 0.665571 0.093147 Li\n0.001577 0.001577 0.007031 Li\n0.998243 0.998241 0.513575 Li\n0.340277 0.830141 0.785678 Al\n0.830142 0.340276 0.785678 Al\n0.168479 0.660600 0.285981 Cr\n0.830068 0.830066 0.785808 Cr\n0.168800 0.168800 0.285630 Cr\n0.660601 0.168478 0.285981 Cr\n0.333970 0.333970 0.009397 Sb\n0.664786 0.664785 0.514175 Sb\n0.331747 0.331747 0.392761 O\n0.517061 0.517060 0.662728 O\n0.484764 0.032099 0.158577 O\n0.032100 0.484763 0.158577 O\n0.483095 0.483095 0.159431 O\n0.659831 0.659830 0.887234 O\n0.836470 0.323559 0.404998 O\n0.008099 0.008099 0.700531 O\n0.836529 0.836528 0.405963 O\n0.169691 0.676594 0.900275 O\n0.676594 0.169690 0.900275 O\n0.165122 0.165121 0.898323 O\n0.965479 0.513107 0.661723 O\n0.000046 0.000046 0.190949 O\n0.323560 0.836469 0.404998 O\n0.513108 0.965477 0.661723 O\n",
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{
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"structure_string": "Li4 Mn1 Co3 P4 O16\n1.0\n0.000000 4.712473 -0.009603\n5.950077 0.000000 0.000000\n0.000000 0.013635 -10.254048\nLi Mn Co P O\n4 1 3 4 16\ndirect\n0.996432 0.250697 0.996317 Li\n0.996432 0.749304 0.996317 Li\n0.502465 0.747917 0.503364 Li\n0.502465 0.252084 0.503364 Li\n0.018688 0.000000 0.279389 Mn\n0.979767 0.500000 0.723134 Co\n0.519900 0.500000 0.219645 Co\n0.477071 0.000000 0.778173 Co\n0.085854 0.500000 0.408044 P\n0.419065 0.500000 0.905294 P\n0.576005 0.000000 0.089333 P\n0.920368 0.000000 0.597846 P\n0.225577 0.705339 0.336382 O\n0.245278 0.000000 0.597299 O\n0.251208 0.000000 0.090899 O\n0.283402 0.293386 0.832625 O\n0.283402 0.706615 0.832625 O\n0.289419 0.500000 0.044664 O\n0.707033 0.000000 0.950316 O\n0.784486 0.207288 0.669644 O\n0.709929 0.207072 0.161881 O\n0.744037 0.500000 0.904207 O\n0.760912 0.500000 0.404400 O\n0.784486 0.792712 0.669644 O\n0.225577 0.294661 0.336382 O\n0.791965 0.000000 0.458534 O\n0.709929 0.792928 0.161881 O\n0.208830 0.500000 0.548396 O\n",
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{
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"updated_at": "2022-09-04T14:38:15.932911Z",
"structure_string": "K4 Mn2 H4 O2 F10\n1.0\n0.000000 5.889194 -0.038581\n8.223370 0.000000 0.000000\n0.000000 -0.692762 -6.043723\nK Mn H O F\n4 2 4 2 10\ndirect\n0.079505 0.750000 0.518370 K\n0.920494 0.250000 0.481630 K\n0.498558 0.750000 0.093650 K\n0.501441 0.250000 0.906350 K\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.624609 0.652861 0.619351 H\n0.375390 0.152860 0.380648 H\n0.375390 0.347140 0.380648 H\n0.624609 0.847140 0.619351 H\n0.443426 0.250000 0.457760 O\n0.556573 0.750000 0.542240 O\n0.207643 0.504185 0.264060 F\n0.792357 0.004185 0.735940 F\n0.792357 0.495815 0.735940 F\n0.207643 0.995815 0.264060 F\n0.243208 0.530876 0.831116 F\n0.756792 0.030876 0.168883 F\n0.756792 0.469124 0.168883 F\n0.243208 0.969124 0.831116 F\n0.958630 0.750000 0.028720 F\n0.041370 0.250000 0.971279 F\n",
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"created_at": "2022-09-04T14:38:12.925216Z",
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"structure_string": "K6 Zn2 P2 C2 O14\n1.0\n0.000000 5.600674 -0.021348\n6.815533 0.000000 0.000000\n0.000000 -0.069025 -9.544491\nK Zn P C O\n6 2 2 2 14\ndirect\n0.755929 0.250000 0.070774 K\n0.255220 0.009547 0.284590 K\n0.255220 0.490453 0.284590 K\n0.744780 0.509547 0.715410 K\n0.744780 0.990453 0.715410 K\n0.244071 0.750000 0.929226 K\n0.759432 0.750000 0.356624 Zn\n0.240569 0.250000 0.643377 Zn\n0.264580 0.750000 0.580510 P\n0.735420 0.250000 0.419490 P\n0.745294 0.750000 0.081003 C\n0.254706 0.250000 0.918997 C\n0.452128 0.250000 0.846483 O\n0.240598 0.933946 0.675682 O\n0.240598 0.566054 0.675682 O\n0.516411 0.750000 0.511464 O\n0.929227 0.250000 0.535075 O\n0.070773 0.750000 0.464925 O\n0.258455 0.250000 0.054377 O\n0.759402 0.433946 0.324318 O\n0.759402 0.066054 0.324318 O\n0.547872 0.750000 0.153518 O\n0.946277 0.750000 0.150368 O\n0.053723 0.250000 0.849632 O\n0.483589 0.250000 0.488536 O\n0.741545 0.750000 0.945623 O\n",
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"structure_string": "Li4 Nb3 Ni3 Te2 O16\n1.0\n6.075136 -0.078873 0.076096\n3.118806 5.214072 0.076096\n0.033874 0.018920 10.380062\nLi Nb Ni Te O\n4 3 3 2 16\ndirect\n0.665224 0.665223 0.901021 Li\n0.994103 0.994102 0.981743 Li\n0.994009 0.994008 0.501056 Li\n0.335393 0.335393 0.406413 Li\n0.843018 0.343983 0.219495 Nb\n0.343983 0.843017 0.219495 Nb\n0.181447 0.181447 0.731257 Nb\n0.657116 0.167750 0.715721 Ni\n0.167750 0.657116 0.715721 Ni\n0.828936 0.828935 0.210720 Ni\n0.670693 0.670692 0.518506 Te\n0.359965 0.359965 0.991649 Te\n0.144343 0.144343 0.100970 O\n0.685292 0.180040 0.088949 O\n0.324174 0.324174 0.602360 O\n0.013455 0.481729 0.835510 O\n0.481729 0.013456 0.835510 O\n0.834161 0.834160 0.603595 O\n0.482423 0.995506 0.323164 O\n0.507602 0.507602 0.321851 O\n0.331307 0.835798 0.603487 O\n0.002975 0.002975 0.800511 O\n0.994437 0.994436 0.314434 O\n0.661926 0.661925 0.101653 O\n0.484096 0.484096 0.847141 O\n0.835798 0.331307 0.603487 O\n0.995507 0.482422 0.323164 O\n0.180041 0.685291 0.088949 O\n",
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"structure_string": "Na4 Fe2 As2 C2 O14\n1.0\n0.000000 5.252936 -0.032520\n6.770586 0.000000 0.000000\n0.000000 -0.074676 -9.018140\nNa Fe As C O\n4 2 2 2 14\ndirect\n0.771793 0.497818 0.216392 Na\n0.771793 0.002182 0.216392 Na\n0.228207 0.502182 0.783608 Na\n0.228207 0.997819 0.783608 Na\n0.215107 0.250000 0.352721 Fe\n0.784893 0.750000 0.647279 Fe\n0.290868 0.750000 0.422891 As\n0.709132 0.250000 0.577109 As\n0.282627 0.250000 0.072599 C\n0.717373 0.750000 0.927401 C\n0.536981 0.750000 0.825070 O\n0.798323 0.045343 0.674837 O\n0.798323 0.454658 0.674837 O\n0.157138 0.750000 0.597168 O\n0.379580 0.250000 0.551559 O\n0.620420 0.750000 0.448441 O\n0.053030 0.250000 0.127167 O\n0.201677 0.545343 0.325163 O\n0.201677 0.954658 0.325163 O\n0.463019 0.250000 0.174930 O\n0.946970 0.750000 0.872833 O\n0.667832 0.750000 0.063853 O\n0.842862 0.250000 0.402832 O\n0.332168 0.250000 0.936147 O\n",
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"structure_string": "Na1 V1 H8 N2 F6\n1.0\n5.138185 -0.000000 2.966532\n1.712728 4.844327 2.966532\n-0.000000 -0.000000 5.933065\nNa V H N F\n1 1 8 2 6\ndirect\n0.500000 0.500000 0.499999 Na\n0.000000 0.000000 0.000000 V\n0.961849 0.679384 0.679383 H\n0.679383 0.961850 0.679382 H\n0.679383 0.679384 0.961849 H\n0.038150 0.320616 0.320616 H\n0.320616 0.320616 0.038150 H\n0.679383 0.679384 0.679383 H\n0.320616 0.320616 0.320616 H\n0.320616 0.038150 0.320616 H\n0.250000 0.250000 0.250000 N\n0.749999 0.750000 0.749999 N\n0.234403 0.234403 0.765596 F\n0.765596 0.234403 0.234402 F\n0.234403 0.765598 0.765596 F\n0.234403 0.765598 0.234402 F\n0.765596 0.234403 0.765596 F\n0.765597 0.765598 0.234402 F\n",
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"volume_molar": 4.940838877052816,
"formula_full": "Na1 V1 H8 N2 F6",
"formula_reduced": "NaVH8(NF3)2",
"formula_anonymous": "ABC2D6E8",
"energy_above_hull": 2.260696188611112,
"spacegroup": 225
},
{
"id": "jvasp-113075",
"created_at": "2022-09-04T14:38:46.573564Z",
"updated_at": "2022-09-04T14:38:46.573600Z",
"structure_string": "Na1 Dy3 Ti2 Sb2 O14\n1.0\n6.312309 0.002006 3.551793\n2.051147 5.969761 3.551793\n0.003888 0.002776 7.196117\nNa Dy Ti Sb O\n1 3 2 2 14\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Dy\n0.500000 0.000000 -0.000000 Dy\n0.000000 0.500000 -0.000000 Dy\n0.500000 0.500001 0.499999 Ti\n0.500000 0.500000 -0.000001 Ti\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000001 0.500000 Sb\n0.421209 0.825836 0.420094 O\n0.823547 0.436678 0.826142 O\n0.436677 0.823548 0.826142 O\n0.825836 0.421209 0.420094 O\n0.831821 0.831821 0.424878 O\n0.428600 0.428600 0.819162 O\n0.174165 0.578792 0.579905 O\n0.176453 0.563323 0.173857 O\n0.563323 0.176454 0.173857 O\n0.867534 0.867534 0.870448 O\n0.168179 0.168180 0.575121 O\n0.571401 0.571401 0.180837 O\n0.578792 0.174165 0.579905 O\n0.132467 0.132467 0.129550 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Dy",
"Ti",
"Sb",
"O"
],
"chemical_system": "Dy-Na-O-Sb-Ti",
"density": 6.578845840564957,
"density_atomic": 0.08117569844705541,
"volume": 271.0170706365882,
"volume_molar": 7.418649762438168,
"formula_full": "Na1 Dy3 Ti2 Sb2 O14",
"formula_reduced": "NaDy3Ti2(SbO7)2",
"formula_anonymous": "AB2C2D3E14",
"energy_above_hull": 2.647657562121212,
"spacegroup": 12
}
]
}