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"structure_string": "Zr1 H10 C7 O4\n1.0\n3.931967 -0.104727 -0.174215\n-1.356759 4.311723 -0.671318\n0.133733 -0.164112 10.703408\nZr H C O\n1 10 7 4\ndirect\n0.883135 0.185390 0.248762 Zr\n0.197181 0.744071 0.652673 H\n0.527484 0.045580 0.516640 H\n0.276873 0.306928 0.536408 H\n0.746486 0.941669 0.778367 H\n0.793201 0.709523 0.569299 H\n0.374288 0.137063 0.870016 H\n0.477435 0.446934 0.783556 H\n0.876830 0.342502 0.961397 H\n0.084538 0.692011 0.901209 H\n0.826928 0.245698 0.690012 H\n0.082789 0.921945 0.379716 C\n0.252142 0.056584 0.515869 C\n0.388724 0.604048 0.052247 C\n0.045540 0.882717 0.616504 C\n0.952162 0.091952 0.728305 C\n0.260224 0.292242 0.827574 C\n0.130182 0.491882 0.934316 C\n0.348444 0.427611 0.135575 O\n0.331826 0.045408 0.290799 O\n0.981809 0.595960 0.354511 O\n0.648232 0.864355 0.064848 O\n",
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{
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{
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"created_at": "2022-09-04T14:38:39.333251Z",
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"structure_string": "Mn2 V4 Te2 O14\n1.0\n6.166377 0.001237 -2.647453\n-3.379283 5.973690 -0.515912\n-0.031891 -0.011196 7.761073\nMn V Te O\n2 4 2 14\ndirect\n0.444523 0.066152 0.176584 Mn\n0.555478 0.933848 0.823416 Mn\n0.025710 0.887081 0.670690 V\n0.509551 0.564347 0.322995 V\n0.490450 0.435652 0.677006 V\n0.974291 0.112918 0.329310 V\n0.053677 0.683928 0.280709 Te\n0.946324 0.316071 0.719292 Te\n0.783329 0.222762 0.439103 O\n0.549424 0.641019 0.853686 O\n0.264857 0.413056 0.412811 O\n0.851371 0.015368 0.751626 O\n0.745907 0.097424 0.110344 O\n0.822562 0.814909 0.363885 O\n0.177439 0.185090 0.636115 O\n0.216672 0.777238 0.560898 O\n0.348668 0.741130 0.243965 O\n0.254094 0.902576 0.889656 O\n0.450577 0.358981 0.146315 O\n0.148630 0.984632 0.248374 O\n0.651333 0.258870 0.756036 O\n0.735144 0.586943 0.587190 O\n",
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{
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"structure_string": "Lu3 Bi1 Ru4 O14\n1.0\n6.208672 0.000000 3.589653\n-4.142047 5.854628 0.000000\n0.006040 0.004273 7.153647\nLu Bi Ru O\n3 1 4 14\ndirect\n0.250000 0.375000 0.375000 Lu\n0.249999 0.875000 0.375000 Lu\n0.749999 0.375000 0.375000 Lu\n0.749999 0.375000 0.875000 Bi\n0.749999 0.875000 0.375000 Ru\n0.249999 0.875000 0.875001 Ru\n0.249999 0.375000 0.875000 Ru\n0.749999 0.875000 0.875000 Ru\n0.423564 0.211782 0.781876 O\n-0.000554 0.788201 0.212352 O\n-0.000553 0.211245 0.212352 O\n0.576402 0.788201 0.212352 O\n0.493657 0.538217 0.968125 O\n0.493657 0.955440 0.968125 O\n0.923597 0.961799 0.537648 O\n0.500553 0.961799 0.537648 O\n0.500553 0.538754 0.537648 O\n0.006341 0.794559 0.781876 O\n0.013529 0.506764 0.479707 O\n0.486470 0.243235 0.270294 O\n0.076435 0.538217 0.968125 O\n0.006342 0.211782 0.781876 O\n",
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"structure_string": "Zn1 H10 C7 O4\n1.0\n4.186412 -0.190639 -0.182048\n-1.322724 4.234221 -0.273169\n0.182758 -0.174150 10.694502\nZn H C O\n1 10 7 4\ndirect\n0.126632 0.935526 0.182657 Zn\n0.596979 0.160430 0.526683 H\n0.403554 0.135173 0.769217 H\n0.835416 0.253222 0.819389 H\n0.958097 0.756385 0.710721 H\n0.532634 0.635566 0.654113 H\n0.341278 0.611479 0.887560 H\n0.785450 0.783318 0.920562 H\n0.760659 0.682320 0.430623 H\n0.163741 0.805907 0.505408 H\n0.011144 0.255753 0.593575 H\n0.084045 0.458221 0.349706 C\n0.956455 0.590625 0.465197 C\n0.820980 0.361945 0.565628 C\n0.734810 0.542108 0.680731 C\n0.632980 0.346501 0.793367 C\n0.573185 0.555127 0.906209 C\n0.538178 0.395411 0.026984 C\n0.745101 0.518445 0.120136 O\n0.288440 0.651366 0.282367 O\n0.982563 0.153770 0.325285 O\n0.291410 0.126185 0.028893 O\n",
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"structure_string": "In2 Ni2 Ag4 F14\n1.0\n6.716110 -0.043314 -3.627355\n-2.235865 6.147241 -3.934214\n0.044358 0.043314 7.632946\nIn Ni Ag F\n2 2 4 14\ndirect\n-0.000000 0.500000 0.500000 In\n0.500000 -0.000000 0.500001 In\n0.500000 0.500000 0.500001 Ni\n0.500000 0.000000 0.000001 Ni\n0.500000 0.500000 0.000001 Ag\n0.000000 0.000000 0.000000 Ag\n-0.000000 0.500000 0.000000 Ag\n-0.000000 -0.000000 0.500000 Ag\n0.131882 0.399206 0.732675 F\n0.420691 0.250000 0.170692 F\n0.811602 0.172031 0.222824 F\n0.550792 0.327969 0.639571 F\n0.550792 0.911221 0.222824 F\n0.811601 0.588779 0.639571 F\n0.188398 0.827969 0.777177 F\n0.449208 0.088778 0.777177 F\n0.449207 0.672031 0.360431 F\n0.833468 0.100793 0.732676 F\n0.166532 0.899207 0.267326 F\n0.868117 0.600793 0.267326 F\n0.188398 0.411221 0.360430 F\n0.579308 0.750000 0.829310 F\n",
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"structure_string": "Li2 V4 P2 O14\n1.0\n5.095401 -0.000000 -0.962821\n-0.000003 10.368434 -0.000011\n0.139385 -0.000000 4.705839\nLi V P O\n2 4 2 14\ndirect\n0.405191 0.164095 0.038819 Li\n0.594810 0.664095 0.461179 Li\n0.151876 0.612357 0.855591 V\n0.115642 0.834069 0.375367 V\n0.848126 0.112356 0.644410 V\n0.884359 0.334072 0.124635 V\n0.467410 0.398799 0.555041 P\n0.532593 0.898798 0.944963 P\n-0.022107 0.481720 -0.062517 O\n0.585838 0.033975 0.809075 O\n0.741586 0.188090 0.319117 O\n0.334895 0.938115 0.143915 O\n0.576698 0.306696 0.806235 O\n0.665110 0.438115 0.356086 O\n0.414167 0.533976 0.690925 O\n0.423303 0.806695 0.693768 O\n0.022107 -0.018280 0.562517 O\n0.953013 0.705096 0.600491 O\n0.219411 0.336988 0.394823 O\n0.046986 0.205096 0.899510 O\n0.258415 0.688089 0.180883 O\n0.780590 0.836987 0.105179 O\n",
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"structure_string": "Li4 Cr4 Co2 O12\n1.0\n2.811229 0.004797 -0.615445\n-0.645231 11.204859 -2.865829\n-0.046701 -0.022104 6.516745\nLi Cr Co O\n4 4 2 12\ndirect\n0.015785 0.262027 0.031113 Li\n0.015592 0.762041 0.031143 Li\n0.317563 0.071303 0.635551 Li\n0.317738 0.571299 0.635530 Li\n0.006291 0.001185 0.012656 Cr\n0.327011 0.832149 0.654020 Cr\n0.006325 0.501185 0.012648 Cr\n0.327038 0.332149 0.654010 Cr\n0.666679 0.666667 0.333332 Co\n0.666674 0.166667 0.333334 Co\n0.843569 0.950881 0.687256 O\n0.843615 0.450880 0.687244 O\n0.160660 0.555834 0.321191 O\n0.160652 0.055833 0.321198 O\n0.172704 0.777502 0.345476 O\n0.508485 0.118624 0.017126 O\n0.824815 0.714710 0.649540 O\n0.824847 0.214709 0.649540 O\n0.508525 0.618625 0.017127 O\n0.489763 0.382454 0.979412 O\n0.172689 0.277499 0.345466 O\n0.489714 0.882455 0.979424 O\n",
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"created_at": "2022-09-04T14:38:31.295590Z",
"updated_at": "2022-09-04T14:38:31.295600Z",
"structure_string": "Zn2 Sn8 O12\n1.0\n3.121387 -0.000000 -0.000000\n-1.560693 6.197230 0.000000\n-0.000000 0.000000 16.757347\nZn Sn O\n2 8 12\ndirect\n0.660582 0.321162 0.750000 Zn\n0.339420 0.678838 0.250000 Zn\n0.872689 0.745378 0.041691 Sn\n0.411003 0.822001 0.665575 Sn\n0.127311 0.254621 0.958309 Sn\n0.588999 0.177999 0.334426 Sn\n0.872689 0.745378 0.458309 Sn\n0.127311 0.254621 0.541691 Sn\n0.588999 0.177999 0.165574 Sn\n0.411003 0.822001 0.834425 Sn\n0.839311 0.678621 0.604393 O\n0.160690 0.321380 0.395607 O\n0.160690 0.321380 0.104393 O\n0.839311 0.678621 0.895607 O\n0.044543 0.089086 0.658871 O\n0.500000 0.000000 0.500000 O\n0.955459 0.910914 0.158871 O\n0.044543 0.089086 0.841130 O\n0.500000 0.000000 0.000000 O\n0.252272 0.504544 0.750000 O\n0.955459 0.910914 0.341129 O\n0.747728 0.495455 0.250000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Zn",
"Sn",
"O"
],
"chemical_system": "O-Sn-Zn",
"density": 6.518583813268176,
"density_atomic": 0.06786911500219402,
"volume": 324.15333542051934,
"volume_molar": 8.87316824420846,
"formula_full": "Zn2 Sn8 O12",
"formula_reduced": "Zn(Sn2O3)2",
"formula_anonymous": "AB4C6",
"energy_above_hull": 1.4902152909090909,
"spacegroup": 63
}
]
}