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{
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{
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"structure_string": "Li6 Ti2 P4 O16\n1.0\n4.593781 -0.005009 0.006257\n-2.291812 4.586888 -0.066746\n-0.020631 -2.050132 13.585653\nLi Ti P O\n6 2 4 16\ndirect\n0.362060 0.657786 0.335397 Li\n0.297859 0.657628 0.835394 Li\n0.702708 0.339123 0.164195 Li\n0.638637 0.339148 0.664201 Li\n0.044875 -0.001523 0.249789 Li\n0.955767 0.998374 0.749799 Li\n0.000363 0.998482 0.499800 Ti\n0.000267 0.998347 -0.000209 Ti\n0.632605 0.308391 0.881903 P\n0.678069 0.308530 0.381906 P\n0.322642 0.688418 0.617694 P\n0.367936 0.688325 0.117684 P\n0.789529 0.223448 0.963550 O\n0.436190 0.223590 0.463553 O\n0.828808 0.320227 0.789794 O\n0.023474 0.384695 0.587065 O\n0.493695 0.320335 0.289793 O\n0.363333 0.384574 0.087074 O\n0.637164 0.612116 0.912526 O\n0.206653 0.935954 0.635568 O\n0.977223 0.612268 0.412527 O\n0.171780 0.676565 0.209802 O\n0.564544 0.773381 0.536054 O\n0.210983 0.773228 0.036032 O\n0.794070 0.061005 0.364035 O\n0.731468 0.935848 0.135550 O\n0.506980 0.676554 0.709805 O\n0.269081 0.060859 0.864030 O\n",
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{
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"structure_string": "Sr10 B6 Cl2 O18\n1.0\n7.424135 0.000000 0.000000\n0.000000 8.209886 -2.932579\n0.000000 0.006462 8.717924\nSr B Cl O\n10 6 2 18\ndirect\n0.000000 0.760645 0.760645 Sr\n0.062607 0.004588 0.260678 Sr\n0.500000 0.239355 0.239355 Sr\n0.250000 0.365042 0.634958 Sr\n0.750001 0.634958 0.365042 Sr\n0.250000 0.637718 0.362282 Sr\n0.562607 0.995412 0.739321 Sr\n0.750001 0.362282 0.637718 Sr\n0.437393 0.739322 0.995411 Sr\n0.937394 0.260679 0.004588 Sr\n0.528973 0.409347 0.985306 B\n0.971028 0.014693 0.590653 B\n0.000000 0.369446 0.369445 B\n0.471028 0.985307 0.409347 B\n0.500000 0.630555 0.630554 B\n0.028972 0.590654 0.014694 B\n0.750001 0.946922 0.053079 Cl\n0.250000 0.053079 0.946921 Cl\n0.385792 0.970991 0.264396 O\n0.990277 0.478659 0.859804 O\n0.013481 0.153606 0.554121 O\n0.009723 0.859804 0.478659 O\n0.663368 0.696474 0.697132 O\n0.885792 0.029009 0.735603 O\n0.509724 0.140196 0.521341 O\n0.986520 0.554122 0.153606 O\n0.163367 0.303526 0.302868 O\n0.614209 0.264396 0.970990 O\n0.114209 0.735604 0.029009 O\n0.486520 0.445878 0.846393 O\n0.836633 0.302868 0.303526 O\n0.000000 0.508740 0.508739 O\n0.513481 0.846394 0.445878 O\n0.500000 0.491260 0.491260 O\n0.336633 0.697133 0.696473 O\n0.490277 0.521341 0.140196 O\n",
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"updated_at": "2022-09-04T14:35:53.656770Z",
"structure_string": "Ti1 Fe1 Co1 Sb1\n1.0\n3.037963 3.037963 0.000000\n3.037963 -0.000000 -3.037963\n0.000000 3.037963 -3.037963\nTi Fe Co Sb\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.749999 0.749999 0.749999 Fe\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Sb\n",
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{
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"created_at": "2022-09-04T14:38:37.050690Z",
"updated_at": "2022-09-04T14:38:37.050723Z",
"structure_string": "Ca1 Mg1 P2 Se6\n1.0\n5.873482 -0.116906 5.085376\n2.253175 5.425371 5.085376\n-0.178969 -0.116906 7.767033\nCa Mg P Se\n1 1 2 6\ndirect\n0.828929 0.828926 0.828929 Ca\n0.171292 0.171291 0.171292 Mg\n0.555197 0.555195 0.555197 P\n0.443591 0.443590 0.443591 P\n0.916625 0.272936 0.573782 Se\n0.573782 0.916624 0.272938 Se\n0.272938 0.573780 0.916625 Se\n0.110653 0.754797 0.372200 Se\n0.372200 0.110651 0.754798 Se\n0.754798 0.372199 0.110653 Se\n",
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{
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"structure_string": "Ti1 H2 C2 O6\n1.0\n4.411506 0.047577 1.967591\n1.334529 4.668161 2.811450\n0.137724 0.131865 5.606368\nTi H C O\n1 2 2 6\ndirect\n0.476893 0.238163 0.013433 Ti\n0.002412 0.672661 0.039018 H\n0.948981 0.212086 0.577420 H\n0.565502 0.791207 0.554846 C\n0.388020 0.696898 0.460514 C\n0.093047 0.465755 0.153744 O\n0.859813 0.097956 0.785066 O\n0.627687 0.036163 0.372395 O\n0.631193 0.624095 0.793618 O\n0.325995 0.879238 0.215494 O\n0.322265 0.458171 0.627628 O\n",
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"structure_string": "Li4 V4 Ni4 O16\n1.0\n4.839407 0.000004 -0.000124\n-0.000005 5.940874 -0.000000\n0.000262 -0.000000 10.161987\nLi V Ni O\n4 4 4 16\ndirect\n1.000000 -0.000001 0.000001 Li\n0.500000 -0.000000 0.500000 Li\n1.000001 0.500000 0.000001 Li\n0.500001 0.500000 0.500001 Li\n0.428804 0.249999 0.094690 V\n0.071198 0.250000 0.594691 V\n0.928803 0.749999 0.405311 V\n0.571197 0.749999 0.905310 V\n0.003664 0.750000 0.734040 Ni\n0.996339 0.249999 0.265961 Ni\n0.496337 0.749999 0.234040 Ni\n0.503664 0.250000 0.765961 Ni\n0.772248 0.515047 0.331304 O\n0.727754 0.515047 0.831304 O\n0.227753 0.484951 0.668697 O\n0.272247 0.484950 0.168697 O\n0.227753 0.015048 0.668697 O\n0.272247 0.015048 0.168697 O\n0.213829 0.749999 0.905321 O\n0.293950 0.250000 0.937174 O\n0.713830 0.249999 0.594681 O\n0.786170 0.249999 0.094680 O\n0.706051 0.749999 0.062828 O\n0.793951 0.749999 0.562828 O\n0.772248 0.984951 0.331304 O\n0.206051 0.250000 0.437173 O\n0.286172 0.749999 0.405320 O\n0.727754 0.984951 0.831304 O\n",
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"structure_string": "Na2 Tm2 Ti4 O12\n1.0\n5.266078 -0.000000 0.000000\n0.000000 5.505642 0.000000\n-0.000000 -0.000000 7.562058\nNa Tm Ti O\n2 2 4 12\ndirect\n0.493964 0.712817 0.500000 Na\n0.993964 0.287182 -0.000000 Na\n0.018460 0.174672 0.500000 Tm\n0.518460 0.825328 -0.000000 Tm\n0.511443 0.265312 0.752371 Ti\n0.011443 0.734688 0.252371 Ti\n0.511443 0.265312 0.247629 Ti\n0.011443 0.734688 0.747629 Ti\n0.609625 0.278749 0.500000 O\n0.917687 0.777104 0.500000 O\n0.282665 0.961430 0.706597 O\n0.186025 0.440265 0.306013 O\n0.686025 0.559735 0.193987 O\n0.282665 0.961430 0.293404 O\n0.686025 0.559735 0.806013 O\n0.782665 0.038569 0.206597 O\n0.109625 0.721251 -0.000000 O\n0.186025 0.440265 0.693987 O\n0.782665 0.038569 0.793404 O\n0.417687 0.222895 -0.000000 O\n",
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{
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"created_at": "2022-09-04T14:38:32.558569Z",
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"structure_string": "Se2 S4 N4 O4\n1.0\n4.269067 0.000000 -1.178541\n-0.247433 6.930048 -0.896286\n0.012051 -0.101061 8.364910\nSe S N O\n2 4 4 4\ndirect\n0.871209 0.250000 0.000000 Se\n0.128793 0.750000 -0.000000 Se\n0.492369 0.375600 0.682259 S\n0.810110 0.124400 0.317742 S\n0.507632 0.624401 0.317741 S\n0.189891 0.875600 0.682258 S\n0.508267 0.303799 0.849556 N\n0.658710 0.196201 0.150444 N\n0.491735 0.696201 0.150443 N\n0.341291 0.803800 0.849556 N\n0.792531 0.406543 0.642339 O\n0.150192 0.093457 0.357662 O\n0.849809 0.906543 0.642338 O\n0.207470 0.593457 0.357661 O\n",
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"created_at": "2022-09-04T14:38:37.007291Z",
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"structure_string": "K2 Y1 Hg1 Cl6\n1.0\n6.704706 -0.000000 3.870964\n2.234902 6.321257 3.870964\n-0.000000 -0.000000 7.741927\nK Y Hg Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Hg\n0.761589 0.238411 0.238410 Cl\n0.238411 0.238411 0.761589 Cl\n0.238411 0.761589 0.761589 Cl\n0.238411 0.761589 0.238411 Cl\n0.761589 0.238411 0.761589 Cl\n0.761589 0.761589 0.238410 Cl\n",
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{
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"structure_string": "Ca2 H20 C14 O8\n1.0\n4.368025 -0.069543 -0.255811\n-1.232684 7.456182 -0.863200\n0.016742 0.137382 11.305441\nCa H C O\n2 20 14 8\ndirect\n0.927212 0.500243 0.819485 Ca\n0.927212 0.000243 0.819485 Ca\n0.192594 0.078427 0.398203 H\n0.190466 0.807368 0.443804 H\n0.190466 0.307368 0.443803 H\n0.735025 0.840392 0.541675 H\n0.735024 0.340393 0.541675 H\n0.736823 0.114912 0.498693 H\n0.736824 0.614912 0.498693 H\n0.669459 0.667525 0.287188 H\n0.669458 0.167526 0.287188 H\n0.192595 0.578427 0.398203 H\n0.668959 0.394211 0.334348 H\n0.668960 0.894211 0.334348 H\n0.659316 0.745855 0.073616 H\n0.658073 0.969401 0.128543 H\n0.658072 0.469401 0.128543 H\n0.659316 0.245855 0.073616 H\n0.145377 0.869588 0.220257 H\n0.159577 0.145465 0.167351 H\n0.159577 0.645465 0.167351 H\n0.145377 0.369588 0.220257 H\n0.503705 0.840762 0.098372 C\n0.503705 0.340762 0.098372 C\n0.306159 0.776613 0.198238 C\n0.306159 0.276613 0.198238 C\n0.513596 0.763566 0.309558 C\n0.513595 0.263566 0.309558 C\n0.342862 0.711028 0.418813 C\n0.579465 0.709448 0.523117 C\n0.579465 0.209449 0.523117 C\n0.329898 0.861774 0.982906 C\n0.329898 0.361774 0.982906 C\n0.464088 0.657254 0.640811 C\n0.464087 0.157254 0.640811 C\n0.342861 0.211029 0.418813 C\n0.657579 0.214098 0.733134 O\n0.204928 0.056483 0.646006 O\n0.204929 0.556482 0.646006 O\n0.453669 0.475602 0.916288 O\n0.453670 0.975602 0.916288 O\n0.059453 0.268122 0.952427 O\n0.059453 0.768122 0.952427 O\n0.657580 0.714097 0.733134 O\n",
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"formula_reduced": "CaH10C7O4",
"formula_anonymous": "AB4C7D10",
"energy_above_hull": 4.423175655454545,
"spacegroup": 1
}
]
}