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{
"id": "jvasp-25002",
"created_at": "2022-09-04T14:37:49.136555Z",
"updated_at": "2022-09-04T14:37:49.136567Z",
"structure_string": "Dy4 Se4 Cl4 O12\n1.0\n6.965149 0.000000 0.000000\n-0.000000 7.124381 0.000000\n0.000000 0.000000 8.871151\nDy Se Cl O\n4 4 4 12\ndirect\n0.750000 0.395641 0.039319 Dy\n0.750000 0.895641 0.460681 Dy\n0.250000 0.604358 0.960681 Dy\n0.250000 0.104359 0.539319 Dy\n0.750000 0.300334 0.632176 Se\n0.250000 0.699666 0.367824 Se\n0.750000 0.800334 0.867824 Se\n0.250000 0.199666 0.132176 Se\n0.250000 0.949828 0.820321 Cl\n0.750000 0.550172 0.320321 Cl\n0.250000 0.449828 0.679679 Cl\n0.750000 0.050172 0.179679 Cl\n0.750000 0.249438 0.819208 O\n0.927742 0.647731 0.935055 O\n0.572258 0.647731 0.935055 O\n0.750000 0.749438 0.680792 O\n0.072258 0.352269 0.064945 O\n0.072258 0.852269 0.435055 O\n0.250000 0.750562 0.180792 O\n0.927742 0.147731 0.564945 O\n0.250000 0.250562 0.319208 O\n0.427742 0.352269 0.064945 O\n0.572258 0.147731 0.564945 O\n0.427742 0.852269 0.435055 O\n",
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{
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"created_at": "2022-09-04T14:38:03.214349Z",
"updated_at": "2022-09-04T14:38:03.214382Z",
"structure_string": "Li1 Co2 Cu1 O6\n1.0\n5.917758 -2.905509 -0.130549\n-0.000000 -1.465869 2.396597\n-3.231746 -3.926551 -2.401661\nLi Co Cu O\n1 2 1 6\ndirect\n0.637538 0.681231 0.137496 Li\n-0.001664 0.000832 0.000746 Co\n0.689804 0.655098 0.648679 Co\n0.318714 0.340644 0.366269 Cu\n0.967240 0.516380 0.202628 O\n0.392009 0.803995 0.590244 O\n0.697883 0.151059 0.881724 O\n0.292036 0.853983 0.132020 O\n0.684895 0.157553 0.433327 O\n0.988211 0.505895 0.773537 O\n",
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{
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"created_at": "2022-09-04T14:38:03.484491Z",
"updated_at": "2022-09-04T14:38:03.484519Z",
"structure_string": "Li2 Mn2 Fe2 O8\n1.0\n5.760646 -0.000000 -0.000000\n2.880323 4.954497 0.042614\n2.880323 1.691675 4.656940\nLi Mn Fe O\n2 2 2 8\ndirect\n0.122223 0.127777 0.127777 Li\n0.877778 0.872222 0.872222 Li\n-0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 -0.000001 0.500000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.259070 0.265124 0.265124 O\n0.262632 0.259891 0.714844 O\n0.262632 0.714844 0.259891 O\n0.710680 0.265124 0.265124 O\n0.289320 0.734875 0.734875 O\n0.737368 0.740109 0.285156 O\n0.737368 0.285156 0.740108 O\n0.740930 0.734875 0.734875 O\n",
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},
{
"id": "jvasp-34405",
"created_at": "2022-09-04T14:38:03.191632Z",
"updated_at": "2022-09-04T14:38:03.191653Z",
"structure_string": "K2 Te6 O12 F2\n1.0\n7.106238 -0.059886 0.785294\n0.696726 7.072254 0.785295\n-0.066638 -0.059887 7.149186\nK Te O F\n2 6 12 2\ndirect\n0.849959 0.849957 0.849958 K\n0.150042 0.150042 0.150042 K\n0.354354 0.126227 0.638244 Te\n0.873773 0.361755 0.645646 Te\n0.361756 0.645645 0.873772 Te\n0.126228 0.638244 0.354354 Te\n0.638245 0.354354 0.126227 Te\n0.645647 0.873772 0.361755 Te\n0.344803 0.951854 0.450238 O\n0.144253 0.656190 0.059216 O\n0.059216 0.144252 0.656191 O\n0.656191 0.059216 0.144252 O\n0.951856 0.450238 0.344802 O\n0.940785 0.855746 0.343809 O\n0.450239 0.344802 0.951855 O\n0.343810 0.940783 0.855747 O\n0.549762 0.655197 0.048144 O\n0.655197 0.048144 0.549761 O\n0.048145 0.549760 0.655197 O\n0.855748 0.343809 0.940784 O\n0.348915 0.348914 0.348914 F\n0.651086 0.651084 0.651085 F\n",
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{
"id": "jvasp-98567",
"created_at": "2022-09-04T14:37:52.293981Z",
"updated_at": "2022-09-04T14:37:52.294000Z",
"structure_string": "Ni2 H40 C16 N20\n1.0\n6.251049 0.000000 -0.847623\n0.000000 8.962333 0.000000\n-0.133913 0.000000 11.040738\nNi H C N\n2 40 16 20\ndirect\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.816555 0.913867 0.449649 H\n0.841678 0.698384 0.709691 H\n0.931546 0.412483 0.312517 H\n0.195527 0.660600 0.535672 H\n0.128415 0.013262 0.731493 H\n0.068455 0.912483 0.187483 H\n0.158322 0.301616 0.290310 H\n0.849678 0.783309 0.962335 H\n0.150323 0.283309 0.537665 H\n0.971181 0.159969 0.443511 H\n0.028820 0.659969 0.056489 H\n0.971181 0.340031 0.943511 H\n0.183446 0.086133 0.550351 H\n0.816555 0.586132 0.949649 H\n0.931546 0.087516 0.812518 H\n0.486555 0.815872 0.579811 H\n0.612583 0.081379 0.802789 H\n0.195527 0.839399 0.035671 H\n0.841678 0.801616 0.209691 H\n0.513446 0.315872 0.920189 H\n0.871585 0.513262 0.768508 H\n0.349471 0.467389 0.874420 H\n0.349471 0.032611 0.374420 H\n0.612583 0.418621 0.302789 H\n0.068455 0.587516 0.687483 H\n0.804474 0.160601 0.964329 H\n0.650529 0.532611 0.125580 H\n0.158323 0.198384 0.790310 H\n0.183446 0.413867 0.050351 H\n0.513446 0.184128 0.420189 H\n0.804473 0.339399 0.464329 H\n0.387418 0.581379 0.697211 H\n0.128415 0.486738 0.231493 H\n0.387418 0.918621 0.197211 H\n0.871585 0.986737 0.268508 H\n0.486554 0.684128 0.079811 H\n0.028820 0.840031 0.556489 H\n0.650530 0.967389 0.625580 H\n0.150323 0.216690 0.037665 H\n0.849678 0.716690 0.462335 H\n0.041840 0.385299 0.248481 C\n0.935940 0.824504 0.465152 C\n0.935940 0.675495 0.965152 C\n0.235843 0.771680 0.869934 C\n0.235842 0.728319 0.369934 C\n0.531343 0.109524 0.245884 C\n0.064061 0.324504 0.034848 C\n0.764158 0.271680 0.630066 C\n0.958161 0.885299 0.251520 C\n0.468658 0.609524 0.254116 C\n0.531343 0.390476 0.745884 C\n0.041840 0.114701 0.748481 C\n0.958161 0.614701 0.751520 C\n0.468658 0.890475 0.754116 C\n0.064061 0.175495 0.534849 C\n0.764158 0.228320 0.130066 C\n0.926049 0.165659 0.630717 N\n0.329651 0.778226 0.767701 N\n0.455333 0.489300 0.661752 N\n0.073951 0.834340 0.369284 N\n0.670350 0.221773 0.232299 N\n0.329650 0.721773 0.267701 N\n0.709569 0.354562 0.530293 N\n0.709569 0.145438 0.030293 N\n0.455333 0.010699 0.161751 N\n0.520951 0.595660 0.137399 N\n0.073952 0.665659 0.869284 N\n0.290431 0.645437 0.469708 N\n0.290432 0.854562 0.969708 N\n0.544668 0.989300 0.838249 N\n0.479049 0.404340 0.862602 N\n0.670350 0.278226 0.732300 N\n0.544667 0.510699 0.338249 N\n0.520952 0.904340 0.637399 N\n0.479049 0.095660 0.362601 N\n0.926049 0.334341 0.130717 N\n",
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],
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"density_atomic": 0.12630989413251809,
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"volume_molar": 4.767750619505601,
"formula_full": "Ni2 H40 C16 N20",
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{
"id": "jvasp-12492",
"created_at": "2022-09-04T14:38:03.626493Z",
"updated_at": "2022-09-04T14:38:03.626517Z",
"structure_string": "Nb2 Bi2 Pb1 O9\n1.0\n3.922732 0.000580 -0.591131\n-0.089575 3.921709 -0.591131\n-0.087844 -0.089887 12.727893\nNb Bi Pb O\n2 2 1 9\ndirect\n0.411775 0.411774 0.823539 Nb\n0.588224 0.588225 0.176461 Nb\n0.200654 0.200654 0.401248 Bi\n0.799345 0.799345 0.598752 Bi\n0.000000 0.000000 0.000000 Pb\n0.080280 0.580268 0.160580 O\n0.419731 0.919718 0.839419 O\n0.919719 0.419731 0.839419 O\n0.580268 0.080281 0.160580 O\n0.249998 0.750002 0.500000 O\n0.499999 0.500000 0.000000 O\n0.664765 0.664766 0.329603 O\n0.335234 0.335233 0.670397 O\n0.750002 0.249998 0.500000 O\n",
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{
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"structure_string": "Dy2 Zn2 P2 O2\n1.0\n3.831422 0.004430 9.655819\n1.849322 3.355565 9.655819\n0.007490 0.004430 10.388194\nDy Zn P O\n2 2 2 2\ndirect\n0.379623 0.379623 0.379624 Dy\n0.620376 0.620376 0.620377 Dy\n0.196529 0.196529 0.196529 Zn\n0.803470 0.803470 0.803472 Zn\n0.111317 0.111317 0.111317 P\n0.888683 0.888682 0.888684 P\n0.305471 0.305471 0.305471 O\n0.694529 0.694528 0.694530 O\n",
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{
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"structure_string": "Mo1 W3 Se2 S6\n1.0\n3.233710 0.000000 0.000000\n-1.616855 2.800582 0.000013\n0.000000 0.000175 36.096581\nMo W Se S\n1 3 2 6\ndirect\n0.666693 0.333384 0.281744 Mo\n0.333305 0.666609 0.093942 W\n0.333316 0.666630 0.469671 W\n0.666693 0.333385 0.657586 W\n0.666647 0.333292 0.421968 Se\n0.666648 0.333294 0.517313 Se\n0.333355 0.666709 0.324893 S\n0.333355 0.666708 0.700625 S\n0.666645 0.333288 0.050857 S\n0.666647 0.333291 0.137369 S\n0.333354 0.666708 0.238668 S\n0.333354 0.666706 0.614112 S\n",
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{
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"structure_string": "U2 Cd2 Pb4 O12\n1.0\n0.000000 5.938811 0.005680\n6.126901 0.000000 0.000000\n0.000000 -5.857785 -8.546633\nU Cd Pb O\n2 2 4 12\ndirect\n-0.000001 0.000000 0.500000 U\n0.000000 0.500000 0.000000 U\n0.500000 0.000000 -0.000000 Cd\n0.499999 0.500000 0.500000 Cd\n0.258463 0.039289 0.254702 Pb\n0.741536 0.539289 0.245297 Pb\n0.741536 0.960711 0.745297 Pb\n0.258462 0.460711 0.754702 Pb\n0.860951 0.964624 0.261435 O\n0.139048 0.464624 0.238565 O\n0.335521 0.180381 0.540426 O\n0.664477 0.680381 0.959573 O\n0.664478 0.819619 0.459574 O\n0.230572 0.716901 0.553655 O\n0.769426 0.283099 0.446344 O\n0.230573 0.783099 0.053655 O\n0.860950 0.535376 0.761435 O\n0.769426 0.216901 0.946344 O\n0.335521 0.319619 0.040426 O\n0.139048 0.035376 0.738564 O\n",
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"created_at": "2022-09-04T14:37:52.241370Z",
"updated_at": "2022-09-04T14:37:52.241393Z",
"structure_string": "Ag4 Te4 N4 O20\n1.0\n5.373362 -0.000000 0.000000\n0.000000 5.569491 0.000000\n0.000000 0.000000 14.100129\nAg Te N O\n4 4 4 20\ndirect\n0.250000 0.500000 0.613787 Ag\n0.750000 0.500000 0.386213 Ag\n0.250000 0.000000 0.113787 Ag\n0.750000 0.000000 0.886213 Ag\n0.750000 0.000000 0.564055 Te\n0.250000 0.000000 0.435945 Te\n0.250000 0.500000 0.935945 Te\n0.750000 0.500000 0.064055 Te\n0.250000 0.500000 0.255472 N\n0.250000 0.000000 0.755472 N\n0.750000 0.500000 0.744528 N\n0.750000 0.000000 0.244528 N\n0.609168 0.355735 0.788473 O\n0.437225 0.207390 0.523015 O\n0.437225 0.292610 0.023015 O\n0.062774 0.792610 0.523015 O\n0.250000 0.000000 0.846330 O\n0.890831 0.644264 0.788473 O\n0.750000 0.000000 0.153670 O\n0.062774 0.707389 0.023015 O\n0.250000 0.500000 0.346330 O\n0.390831 0.644264 0.211527 O\n0.609168 0.144264 0.288473 O\n0.390831 0.855735 0.711527 O\n0.109169 0.355735 0.211527 O\n0.562774 0.707389 0.976985 O\n0.562774 0.792610 0.476985 O\n0.890831 0.855735 0.288473 O\n0.109169 0.144264 0.711527 O\n0.937225 0.292610 0.976985 O\n0.750000 0.500000 0.653670 O\n0.937225 0.207390 0.476985 O\n",
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{
"id": "jvasp-33415",
"created_at": "2022-09-04T14:38:03.472914Z",
"updated_at": "2022-09-04T14:38:03.472931Z",
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{
"id": "jvasp-57184",
"created_at": "2022-09-04T14:38:01.709905Z",
"updated_at": "2022-09-04T14:38:01.709930Z",
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}