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{
"id": "jvasp-98684",
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"updated_at": "2022-09-04T14:36:05.455879Z",
"structure_string": "Ba4 Ca2 Pd6 O12\n1.0\n6.902139 0.029209 -2.225037\n-2.719122 6.344032 -2.225037\n-0.003767 -0.005740 8.743036\nBa Ca Pd O\n4 2 6 12\ndirect\n0.228383 0.771617 -0.000000 Ba\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.500000 Ba\n0.771618 0.228382 -0.000000 Ba\n0.328751 0.328751 0.657502 Ca\n0.671249 0.671249 0.342497 Ca\n0.327195 0.327195 -0.000000 Pd\n0.672805 0.672805 -0.000000 Pd\n0.992649 0.992649 0.302640 Pd\n0.690009 0.690009 0.697360 Pd\n0.309991 0.309991 0.302640 Pd\n0.007351 0.007351 0.697360 Pd\n0.466977 0.702559 0.796845 O\n0.312714 0.075959 0.388673 O\n0.687286 0.924041 0.611327 O\n0.670132 0.905713 0.203154 O\n0.924041 0.687286 0.611327 O\n0.094286 0.329868 0.796845 O\n0.533023 0.297441 0.203154 O\n0.329868 0.094287 0.796846 O\n0.297441 0.533023 0.203154 O\n0.905714 0.670132 0.203154 O\n0.075959 0.312714 0.388673 O\n0.702559 0.466977 0.796845 O\n",
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{
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"structure_string": "Ca1 Zr4 P6 O24\n1.0\n7.735302 -0.016000 4.862760\n2.678874 7.256638 4.862760\n-0.023013 -0.016000 9.136784\nCa Zr P O\n1 4 6 24\ndirect\n0.500000 0.500000 0.500000 Ca\n0.351958 0.351958 0.351958 Zr\n0.861311 0.861311 0.861311 Zr\n0.648041 0.648042 0.648042 Zr\n0.138689 0.138689 0.138689 Zr\n0.528569 0.954373 0.257773 P\n0.742227 0.471430 0.045627 P\n0.954373 0.257773 0.528570 P\n0.045627 0.742228 0.471430 P\n0.471430 0.045627 0.742227 P\n0.257772 0.528570 0.954373 P\n0.958641 0.076950 0.692609 O\n0.982015 0.241630 0.356344 O\n0.591627 0.422621 0.237584 O\n0.017985 0.758371 0.643655 O\n0.894266 0.684194 0.509386 O\n0.356344 0.982015 0.241630 O\n0.758370 0.643656 0.017985 O\n0.762416 0.408373 0.577379 O\n0.643656 0.017985 0.758370 O\n0.684194 0.509386 0.894266 O\n0.237584 0.591627 0.422621 O\n0.490614 0.105733 0.315806 O\n0.509386 0.894267 0.684194 O\n0.923049 0.307391 0.041359 O\n0.241630 0.356345 0.982015 O\n0.315806 0.490614 0.105733 O\n0.076950 0.692609 0.958640 O\n0.041359 0.923050 0.307391 O\n0.692608 0.958641 0.076951 O\n0.408373 0.577379 0.762416 O\n0.422621 0.237584 0.591627 O\n0.105733 0.315806 0.490614 O\n0.307391 0.041359 0.923049 O\n0.577378 0.762416 0.408373 O\n",
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{
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"created_at": "2022-09-04T14:35:58.482742Z",
"updated_at": "2022-09-04T14:35:58.482774Z",
"structure_string": "La2 Zn2 As2 O2\n1.0\n4.112696 0.000000 0.000000\n0.000000 4.112555 0.000000\n0.000000 0.000000 9.088299\nLa Zn As O\n2 2 2 2\ndirect\n0.250000 0.250000 0.133888 La\n0.750001 0.750001 0.866112 La\n0.250000 0.750001 0.500000 Zn\n0.750001 0.250000 0.500000 Zn\n0.750001 0.750001 0.326445 As\n0.250000 0.250000 0.673555 As\n0.250000 0.750001 -0.000001 O\n0.750001 0.250000 0.000001 O\n",
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{
"id": "jvasp-98344",
"created_at": "2022-09-04T14:36:04.286986Z",
"updated_at": "2022-09-04T14:36:04.287002Z",
"structure_string": "Na8 Cr4 H32 O32\n1.0\n5.910611 0.000000 -1.576577\n0.000000 11.070363 0.000000\n0.011922 0.000000 12.098304\nNa Cr H O\n8 4 32 32\ndirect\n0.244465 0.926631 0.996047 Na\n0.755534 0.426631 0.503952 Na\n0.755534 0.073369 0.003952 Na\n0.244465 0.573369 0.496047 Na\n0.476154 0.820096 0.608064 Na\n0.523845 0.320096 0.891935 Na\n0.523846 0.179904 0.391935 Na\n0.476154 0.679904 0.108064 Na\n0.265108 0.398827 0.239702 Cr\n0.734892 0.898827 0.260297 Cr\n0.265108 0.101173 0.739702 Cr\n0.734891 0.601173 0.760297 Cr\n0.905286 0.189428 0.824040 H\n0.992123 0.293174 0.912584 H\n0.007877 0.793174 0.587415 H\n0.094714 0.810571 0.175960 H\n0.905286 0.310572 0.324040 H\n0.094714 0.689428 0.675960 H\n0.893853 0.990641 0.809605 H\n0.799880 0.868262 0.846544 H\n0.200119 0.368262 0.653455 H\n0.106146 0.009359 0.190395 H\n0.893853 0.509358 0.309605 H\n0.992123 0.206826 0.412584 H\n0.106146 0.490641 0.690394 H\n0.200119 0.131738 0.153455 H\n0.007877 0.706826 0.087415 H\n0.799881 0.631738 0.346544 H\n0.538191 0.247506 0.629351 H\n0.461808 0.747506 0.870648 H\n0.864163 0.522752 0.113855 H\n0.864163 0.977247 0.613855 H\n0.135836 0.477248 0.886144 H\n0.253222 0.060953 0.514068 H\n0.746777 0.560953 0.985931 H\n0.746777 0.939046 0.485931 H\n0.135836 0.022752 0.386144 H\n0.223857 0.803774 0.372974 H\n0.776142 0.303774 0.127025 H\n0.776142 0.196225 0.627025 H\n0.223857 0.696225 0.872974 H\n0.461808 0.752494 0.370648 H\n0.253222 0.439046 0.014068 H\n0.538192 0.252494 0.129351 H\n0.878260 0.555757 0.376837 O\n0.797256 0.592536 0.065241 O\n0.797256 0.907464 0.565241 O\n0.202744 0.407464 0.934758 O\n0.350246 0.753788 0.417327 O\n0.649754 0.253788 0.082673 O\n0.871845 0.269134 0.389827 O\n0.350246 0.746211 0.917327 O\n0.128155 0.769134 0.110172 O\n0.871845 0.230865 0.889827 O\n0.128154 0.730865 0.610172 O\n0.121740 0.055757 0.123163 O\n0.202744 0.092536 0.434758 O\n0.649753 0.246212 0.582672 O\n0.979685 0.406321 0.211792 O\n0.340675 0.259576 0.212288 O\n0.020315 0.593678 0.788207 O\n0.979685 0.093679 0.711792 O\n0.352089 0.494089 0.155550 O\n0.647911 0.994089 0.344449 O\n0.647911 0.505910 0.844449 O\n0.352088 0.005910 0.655550 O\n0.659324 0.759575 0.287712 O\n0.659324 0.740424 0.787711 O\n0.340675 0.240424 0.712288 O\n0.377675 0.428940 0.375506 O\n0.622325 0.928939 0.124494 O\n0.622325 0.571060 0.624494 O\n0.377675 0.071060 0.875505 O\n0.878259 0.944242 0.876837 O\n0.020315 0.906321 0.288207 O\n0.121740 0.444243 0.623162 O\n",
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"formula_full": "Na8 Cr4 H32 O32",
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},
{
"id": "jvasp-98900",
"created_at": "2022-09-04T14:35:56.019558Z",
"updated_at": "2022-09-04T14:35:56.019576Z",
"structure_string": "Ba2 Ca2 C4 O12\n1.0\n5.290947 0.000000 0.000000\n0.000000 6.301595 -1.853417\n0.000000 -0.059314 8.060310\nBa Ca C O\n2 2 4 12\ndirect\n0.224699 0.290841 0.150749 Ba\n0.724699 0.709159 0.849250 Ba\n0.724693 0.804544 0.376824 Ca\n0.224693 0.195456 0.623175 Ca\n0.224678 0.746289 0.612878 C\n0.224722 0.752395 0.100400 C\n0.724722 0.247605 0.899600 C\n0.724678 0.253711 0.387121 C\n0.435436 0.848584 0.606344 O\n0.513917 0.151414 0.393638 O\n0.013917 0.848586 0.606361 O\n0.224716 0.859391 0.989075 O\n0.436825 0.692287 0.153716 O\n0.936825 0.307713 0.846283 O\n0.012633 0.692317 0.153752 O\n0.512633 0.307683 0.846247 O\n0.724683 0.440178 0.368349 O\n0.224683 0.559822 0.631651 O\n0.935436 0.151416 0.393655 O\n0.724716 0.140609 0.010925 O\n",
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{
"id": "jvasp-29231",
"created_at": "2022-09-04T14:35:53.369767Z",
"updated_at": "2022-09-04T14:35:53.369779Z",
"structure_string": "Mg3 P2 H16 O16\n1.0\n4.609940 -0.002900 -0.730138\n-1.682606 7.781641 -2.239064\n-0.023015 0.093756 8.269776\nMg P H O\n3 2 16 16\ndirect\n0.000000 0.387080 0.612921 Mg\n-0.000000 0.612920 0.387080 Mg\n0.000000 0.000000 0.000000 Mg\n0.385028 0.314240 0.314240 P\n0.614972 0.685761 0.685761 P\n0.489700 0.827853 0.429947 H\n0.489700 0.429947 0.827854 H\n0.636247 0.207887 0.043465 H\n0.363753 0.956536 0.792114 H\n0.363753 0.792113 0.956536 H\n0.718139 0.178465 0.749141 H\n0.959712 0.318315 0.061259 H\n0.040288 0.938741 0.681685 H\n0.040288 0.681685 0.938742 H\n0.959712 0.061259 0.318315 H\n0.510300 0.570053 0.172147 H\n0.281862 0.250860 0.821536 H\n0.281861 0.821535 0.250860 H\n0.510301 0.172147 0.570054 H\n0.718138 0.749141 0.178465 H\n0.636248 0.043465 0.207887 H\n0.190710 0.015094 0.785547 O\n0.190708 0.785546 0.015094 O\n0.621138 0.842814 0.842814 O\n0.378862 0.157187 0.157187 O\n0.285923 0.602255 0.602255 O\n0.226919 0.441560 0.244283 O\n0.773082 0.558440 0.755718 O\n0.226919 0.244283 0.441561 O\n0.773081 0.755718 0.558440 O\n0.809292 0.214454 0.984907 O\n0.715856 0.174555 0.628215 O\n0.284145 0.371786 0.825446 O\n0.715855 0.628214 0.174555 O\n0.809291 0.984906 0.214454 O\n0.714077 0.397746 0.397746 O\n0.284144 0.825445 0.371786 O\n",
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{
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"structure_string": "Tl2 Cd1 Ge1 Te4\n1.0\n6.763070 -0.005450 -1.839002\n-3.952799 5.487649 -1.838992\n0.002787 0.005450 7.008641\nTl Cd Ge Te\n2 1 1 4\ndirect\n-0.000000 0.500000 0.500000 Tl\n0.500000 0.000000 0.500000 Tl\n0.500000 0.500000 -0.000000 Cd\n0.000000 0.000000 0.000000 Ge\n0.949391 0.949391 0.350821 Te\n0.598570 0.598570 0.649180 Te\n0.401430 0.050609 0.000000 Te\n0.050610 0.401431 0.000000 Te\n",
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{
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"structure_string": "Ho4 Sn6 Pb6 S24\n1.0\n3.926752 0.000000 0.000000\n0.000000 11.606761 0.000000\n0.000000 0.000000 20.335538\nHo Sn Pb S\n4 6 6 24\ndirect\n0.000000 0.866919 0.106694 Ho\n0.000000 0.366919 0.893306 Ho\n0.000000 0.551467 0.411869 Ho\n0.000000 0.051467 0.588131 Ho\n0.500000 0.674899 0.909842 Sn\n0.500000 0.692437 0.249463 Sn\n0.500000 0.203354 0.428684 Sn\n0.500000 0.192438 0.750537 Sn\n0.500000 0.703354 0.571316 Sn\n0.500000 0.174899 0.090158 Sn\n0.000000 0.424488 0.620919 Pb\n0.000000 0.924488 0.379081 Pb\n0.000000 0.787388 0.738126 Pb\n0.000000 0.989386 0.916036 Pb\n0.000000 0.287388 0.261874 Pb\n0.000000 0.489386 0.083965 Pb\n0.500000 0.978480 0.032817 S\n0.000000 0.255443 0.497559 S\n0.000000 0.345903 0.757158 S\n0.500000 0.357573 0.159587 S\n0.000000 0.547341 0.262587 S\n0.000000 0.091064 0.160793 S\n0.500000 0.597290 0.676607 S\n0.500000 0.511147 0.508968 S\n0.000000 0.845903 0.242842 S\n0.500000 0.011147 0.491032 S\n0.500000 0.714222 0.373978 S\n0.500000 0.214222 0.626022 S\n0.000000 0.755443 0.502441 S\n0.000000 0.756944 0.982466 S\n0.500000 0.857573 0.840413 S\n0.000000 0.256944 0.017534 S\n0.500000 0.700759 0.123697 S\n0.000000 0.591064 0.839207 S\n0.500000 0.478480 0.967184 S\n0.500000 0.392697 0.363059 S\n0.500000 0.097290 0.323393 S\n0.500000 0.892697 0.636941 S\n0.500000 0.200759 0.876303 S\n0.000000 0.047341 0.737413 S\n",
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{
"id": "jvasp-85664",
"created_at": "2022-09-04T14:35:58.522485Z",
"updated_at": "2022-09-04T14:35:58.522510Z",
"structure_string": "K2 H6 C4 O6\n1.0\n3.730971 0.012133 0.067720\n-0.240307 5.456405 -1.071359\n0.188542 -0.079984 9.698053\nK H C O\n2 6 4 6\ndirect\n0.880778 0.707030 0.874189 K\n0.119220 0.292971 0.125810 K\n0.016330 0.164739 0.602551 H\n0.983668 0.835262 0.397449 H\n0.158407 0.471605 0.584326 H\n0.841592 0.528396 0.415674 H\n0.439589 0.218073 0.518632 H\n0.560409 0.781928 0.481368 H\n0.754380 0.704999 0.397595 C\n0.245619 0.295002 0.602405 C\n0.495402 0.151262 0.797453 C\n0.504597 0.848739 0.202546 C\n0.662142 0.217272 0.911004 O\n0.408702 0.350146 0.738090 O\n0.591296 0.649855 0.261909 O\n0.404573 0.938740 0.735253 O\n0.595425 0.061261 0.264746 O\n0.337856 0.782730 0.088996 O\n",
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{
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"structure_string": "K2 Hg3 Ge2 S8\n1.0\n6.412299 0.101927 0.351317\n0.957603 6.341212 0.351317\n-0.060631 -0.053006 9.743263\nK Hg Ge S\n2 3 2 8\ndirect\n0.614408 0.933878 0.237751 K\n0.066122 0.385592 0.762249 K\n0.481000 0.519000 0.000000 Hg\n0.162940 0.837060 0.500000 Hg\n0.650718 0.349281 0.500000 Hg\n0.572493 0.897208 0.733818 Ge\n0.102791 0.427507 0.266182 Ge\n0.246449 0.277193 0.069098 S\n0.722807 0.753551 0.930902 S\n0.229900 0.853477 0.746563 S\n0.146523 0.770099 0.253438 S\n0.760079 0.389701 0.256327 S\n0.236519 0.267040 0.453995 S\n0.732959 0.763481 0.546006 S\n0.610299 0.239921 0.743674 S\n",
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"density": 4.542326721405761,
"density_atomic": 0.03793035979803953,
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"volume_molar": 15.876835316260989,
"formula_full": "K2 Hg3 Ge2 S8",
"formula_reduced": "K2Hg3(GeS4)2",
"formula_anonymous": "A2B2C3D8",
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},
{
"id": "jvasp-48915",
"created_at": "2022-09-04T14:36:08.342761Z",
"updated_at": "2022-09-04T14:36:08.342771Z",
"structure_string": "Li4 Mn2 O2 F6\n1.0\n0.000000 3.038346 -0.069694\n5.076930 0.000000 0.000000\n0.000000 -0.230239 -9.344325\nLi Mn O F\n4 2 2 6\ndirect\n0.500458 0.771688 0.178406 Li\n0.500458 0.228312 0.678406 Li\n0.499288 0.235625 0.312068 Li\n0.499288 0.764375 0.812068 Li\n0.000564 0.746935 0.483221 Mn\n0.000564 0.253065 0.983222 Mn\n0.500838 0.867283 0.385199 O\n0.500838 0.132717 0.885199 O\n-0.000353 0.397717 0.384842 F\n-0.000353 0.602283 0.884842 F\n0.000239 0.968015 0.133656 F\n0.498970 0.418656 0.122608 F\n0.000239 0.031985 0.633656 F\n0.498970 0.581344 0.622609 F\n",
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"elements": [
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],
"chemical_system": "F-Li-Mn-O",
"density": 3.2656412925807494,
"density_atomic": 0.09707252130253452,
"volume": 144.22207038764188,
"volume_molar": 6.203754346950051,
"formula_full": "Li4 Mn2 O2 F6",
"formula_reduced": "Li2MnOF3",
"formula_anonymous": "ABC2D3",
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"spacegroup": 26
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{
"id": "jvasp-63245",
"created_at": "2022-09-04T14:35:52.454247Z",
"updated_at": "2022-09-04T14:35:52.454272Z",
"structure_string": "K2 Be4 B6 O14\n1.0\n4.527936 5.229495 -0.019193\n-4.527936 5.229495 -0.019193\n0.000000 2.717833 5.893045\nK Be B O\n2 4 6 14\ndirect\n0.821567 0.178431 0.250000 K\n0.178431 0.821567 0.750000 K\n0.635333 0.057355 0.841558 Be\n0.942644 0.364666 0.658441 Be\n0.057355 0.635333 0.341559 Be\n0.364666 0.942644 0.158442 Be\n0.451428 0.548570 0.250000 B\n0.733821 0.770048 0.182114 B\n0.770048 0.733821 0.682113 B\n0.266178 0.229950 0.817886 B\n0.548570 0.451428 0.750000 B\n0.229951 0.266178 0.317887 B\n0.579912 0.649442 0.734086 O\n0.778581 0.922447 0.693102 O\n0.077552 0.221418 0.806898 O\n0.420087 0.350557 0.265914 O\n0.649442 0.579912 0.234087 O\n0.350557 0.420087 0.765913 O\n0.299478 0.700520 0.250000 O\n0.613558 0.943291 0.118535 O\n0.943291 0.613558 0.618535 O\n0.386441 0.056708 0.881465 O\n0.700520 0.299478 0.750000 O\n0.922447 0.778581 0.193103 O\n0.056708 0.386441 0.381465 O\n0.221418 0.077552 0.306898 O\n",
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"formula_full": "K2 Be4 B6 O14",
"formula_reduced": "KBe2B3O7",
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}