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{
"count": 55712,
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{
"id": "jvasp-26761",
"created_at": "2022-09-04T14:37:39.070198Z",
"updated_at": "2022-09-04T14:37:39.070225Z",
"structure_string": "Rb4 Er12 F40\n1.0\n4.070986 -7.051155 -0.000000\n4.070986 7.051155 0.000000\n0.000000 0.000000 13.289937\nRb Er F\n4 12 40\ndirect\n0.666668 0.333333 0.258797 Rb\n0.000000 0.000000 0.497509 Rb\n0.333333 0.666668 0.758797 Rb\n0.000000 0.000000 0.997509 Rb\n0.825726 0.651449 0.752494 Er\n0.651449 0.825726 0.252493 Er\n0.505981 0.494020 0.513081 Er\n0.988040 0.494020 0.513081 Er\n0.348552 0.174275 0.752494 Er\n0.174275 0.348552 0.252493 Er\n0.011961 0.505981 0.013081 Er\n0.174275 0.825725 0.252493 Er\n0.494020 0.505981 0.013081 Er\n0.494020 0.988040 0.013081 Er\n0.505981 0.011961 0.513081 Er\n0.825725 0.174275 0.752494 Er\n0.661670 0.665095 0.382644 F\n0.889610 0.779219 0.220561 F\n0.520455 0.479546 0.687618 F\n0.220782 0.110391 0.220561 F\n0.183783 0.367566 0.076829 F\n0.334906 0.338331 0.382644 F\n0.444726 0.222363 0.050197 F\n0.479546 0.520455 0.187618 F\n0.666668 0.333333 0.802591 F\n0.334906 0.996576 0.382644 F\n0.816218 0.632435 0.576829 F\n0.666668 0.333333 0.468941 F\n0.338331 0.003425 0.882644 F\n0.996576 0.661670 0.882644 F\n0.367566 0.183783 0.576829 F\n0.183783 0.816218 0.076829 F\n0.889610 0.110391 0.220561 F\n0.040909 0.520455 0.187618 F\n0.110391 0.889610 0.720561 F\n0.520455 0.040909 0.687618 F\n0.665095 0.003425 0.882644 F\n0.777638 0.222363 0.050197 F\n0.110391 0.220782 0.720561 F\n0.338331 0.334906 0.882644 F\n0.665095 0.661670 0.882644 F\n0.959092 0.479546 0.687618 F\n0.222363 0.777638 0.550197 F\n0.333333 0.666668 0.302591 F\n0.003425 0.665095 0.382644 F\n0.333333 0.666668 0.968941 F\n0.661670 0.996576 0.382644 F\n0.003425 0.338331 0.382644 F\n0.632435 0.816218 0.076829 F\n0.777638 0.555275 0.050197 F\n0.996576 0.334906 0.882644 F\n0.816218 0.183783 0.576829 F\n0.222363 0.444726 0.550197 F\n0.779219 0.889610 0.720561 F\n0.555275 0.777638 0.550197 F\n0.479546 0.959092 0.187618 F\n",
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],
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},
{
"id": "jvasp-29489",
"created_at": "2022-09-04T14:38:06.714849Z",
"updated_at": "2022-09-04T14:38:06.714877Z",
"structure_string": "Al8 H24 O24\n1.0\n5.075468 0.000000 -0.027961\n0.000000 8.726173 0.000000\n-0.009479 0.000000 9.323782\nAl H O\n8 24 24\ndirect\n0.463619 0.832864 0.503582 Al\n0.029212 0.334991 0.496389 Al\n0.963619 0.667136 0.003583 Al\n0.529212 0.165009 0.996389 Al\n0.036381 0.332864 0.996417 Al\n0.970788 0.665009 0.503611 Al\n0.470788 0.834990 0.003611 Al\n0.536381 0.167136 0.496418 Al\n0.825726 0.204360 0.710052 H\n0.355928 0.598092 0.153338 H\n0.046042 0.505530 0.289396 H\n0.546042 0.994469 0.789396 H\n0.455752 0.419053 0.615151 H\n0.544248 0.580947 0.384849 H\n0.325726 0.295640 0.210052 H\n0.644072 0.401908 0.846662 H\n0.674274 0.704360 0.789948 H\n0.453958 0.005531 0.210604 H\n0.812669 0.958464 0.371010 H\n0.735735 0.765943 0.215647 H\n0.955753 0.080947 0.115151 H\n0.855928 0.901908 0.653338 H\n0.235734 0.734056 0.715647 H\n0.687331 0.458465 0.128990 H\n0.144072 0.098092 0.346662 H\n0.264265 0.234056 0.784353 H\n0.044247 0.919052 0.884848 H\n0.312669 0.541535 0.871010 H\n0.174274 0.795640 0.289948 H\n0.764266 0.265944 0.284353 H\n0.187331 0.041535 0.628990 H\n0.953958 0.494469 0.710604 H\n0.142026 0.827290 0.390556 O\n0.354098 0.323773 0.603988 O\n0.371881 0.012381 0.611861 O\n0.857974 0.172709 0.609444 O\n0.642026 0.672709 0.890556 O\n0.275150 0.696033 0.618223 O\n0.775371 0.807575 0.618094 O\n0.724850 0.303967 0.381777 O\n0.724629 0.307575 0.881906 O\n0.645903 0.676226 0.396012 O\n0.128119 0.512381 0.888139 O\n0.127459 0.510351 0.386220 O\n0.871881 0.487618 0.111861 O\n0.224850 0.196033 0.881777 O\n0.224629 0.192425 0.381906 O\n0.775150 0.803966 0.118223 O\n0.275371 0.692425 0.118094 O\n0.627459 0.989648 0.886220 O\n0.372541 0.010352 0.113779 O\n0.628119 0.987618 0.388139 O\n0.145902 0.823773 0.896012 O\n0.872541 0.489648 0.613779 O\n0.854098 0.176226 0.103988 O\n0.357974 0.327291 0.109444 O\n",
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},
{
"id": "jvasp-29851",
"created_at": "2022-09-04T14:37:09.946013Z",
"updated_at": "2022-09-04T14:37:09.946034Z",
"structure_string": "Al8 H24 O24\n1.0\n8.696277 0.119126 0.157301\n0.068797 5.079924 0.028779\n0.164805 0.052175 9.258694\nAl H O\n8 24 24\ndirect\n0.840452 0.033829 0.510447 Al\n0.340393 0.468694 0.483599 Al\n0.153013 0.500124 0.990630 Al\n0.666681 0.017401 0.017813 Al\n0.170786 0.981261 0.486849 Al\n0.669731 0.534374 0.510679 Al\n0.814173 0.494408 0.021047 Al\n0.335982 0.010762 0.983181 Al\n0.381669 0.643943 0.811500 H\n0.309090 0.167246 0.697556 H\n0.787154 0.322717 0.299852 H\n0.698017 0.714731 0.801705 H\n0.415358 0.369886 0.117322 H\n0.597814 0.987415 0.392435 H\n0.184982 0.668396 0.696416 H\n0.778760 0.817121 0.230556 H\n0.802340 0.210049 0.801915 H\n0.208563 0.790629 0.218763 H\n0.612846 0.161087 0.686742 H\n0.059878 0.911577 0.133760 H\n0.103299 0.144199 0.815354 H\n0.234865 0.277770 0.271607 H\n0.981344 0.681338 0.384823 H\n0.519058 0.337978 0.878507 H\n0.004243 0.353409 0.218981 H\n0.564323 0.358152 0.283203 H\n0.456228 0.825683 0.611839 H\n0.514220 0.682087 0.111546 H\n0.962551 0.836250 0.891502 H\n0.890161 0.653308 0.686658 H\n0.395291 0.847663 0.302039 H\n0.034874 0.336424 0.608000 H\n0.175788 0.652060 0.591777 O\n0.199097 0.288240 0.374369 O\n0.684445 0.862308 0.406664 O\n0.164155 0.826557 0.117047 O\n0.672466 0.691899 0.905384 O\n0.829371 0.354706 0.396466 O\n0.332001 0.143287 0.593719 O\n0.303666 0.702872 0.885032 O\n0.806444 0.814223 0.126060 O\n0.699356 0.233285 0.629533 O\n0.659580 0.323413 0.127025 O\n0.016671 0.145726 0.611079 O\n0.307519 0.779240 0.360764 O\n0.809852 0.724673 0.624525 O\n0.985518 0.645146 0.893428 O\n0.481977 0.869587 0.114166 O\n0.525290 0.372790 0.387983 O\n0.998539 0.362680 0.113651 O\n0.507917 0.145993 0.882394 O\n0.996613 0.872060 0.389433 O\n0.481765 0.634538 0.612175 O\n0.309554 0.315362 0.099734 O\n0.185688 0.201661 0.876986 O\n0.825283 0.180906 0.904605 O\n",
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"formula_full": "Al8 H24 O24",
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"spacegroup": 1
},
{
"id": "jvasp-29855",
"created_at": "2022-09-04T14:37:07.144189Z",
"updated_at": "2022-09-04T14:37:07.144227Z",
"structure_string": "Al8 H24 O24\n1.0\n8.728138 -0.000000 0.000000\n-0.000000 5.064923 0.000000\n0.000000 0.000000 9.293643\nAl H O\n8 24 24\ndirect\n0.834522 0.031515 0.513322 Al\n0.334522 0.468485 0.486678 Al\n0.165478 0.531514 0.986677 Al\n0.665478 0.968485 0.013322 Al\n0.165478 0.968485 0.486678 Al\n0.665478 0.531514 0.513322 Al\n0.834522 0.468485 0.013322 Al\n0.334522 0.031515 0.986677 Al\n0.887490 0.840812 0.189329 H\n0.387490 0.659187 0.810670 H\n0.309143 0.170500 0.695559 H\n0.809143 0.329500 0.304441 H\n0.309143 0.329500 0.195559 H\n0.690858 0.829500 0.304441 H\n0.190857 0.670500 0.695559 H\n0.612510 0.159187 0.689329 H\n0.809143 0.170500 0.804441 H\n0.690858 0.670500 0.804441 H\n0.112510 0.340812 0.310670 H\n0.190857 0.829500 0.195559 H\n0.112510 0.159187 0.810670 H\n0.612510 0.340812 0.189329 H\n0.960713 0.672925 0.389600 H\n0.539288 0.327074 0.889600 H\n0.039288 0.172926 0.110400 H\n0.539288 0.172926 0.389600 H\n0.460712 0.827074 0.610400 H\n0.460712 0.672925 0.110400 H\n0.960713 0.827074 0.889600 H\n0.887490 0.659187 0.689329 H\n0.387490 0.840812 0.310670 H\n0.039288 0.327074 0.610400 H\n0.171125 0.643632 0.592051 O\n0.196133 0.270580 0.370218 O\n0.671125 0.856367 0.407948 O\n0.171125 0.856367 0.092052 O\n0.671125 0.643632 0.907948 O\n0.828876 0.356367 0.407948 O\n0.328876 0.143632 0.592051 O\n0.303867 0.729419 0.870218 O\n0.803867 0.770580 0.129782 O\n0.696133 0.229419 0.629782 O\n0.696133 0.270580 0.129782 O\n0.016744 0.135841 0.612410 O\n0.303867 0.770580 0.370218 O\n0.803867 0.729419 0.629782 O\n0.983256 0.635840 0.887589 O\n0.483256 0.864159 0.112410 O\n0.516744 0.364159 0.387590 O\n0.016744 0.364159 0.112410 O\n0.516744 0.135841 0.887589 O\n0.983256 0.864159 0.387590 O\n0.483256 0.635840 0.612410 O\n0.328876 0.356367 0.092052 O\n0.196133 0.229419 0.870218 O\n0.828876 0.143632 0.907948 O\n",
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"density_atomic": 0.13630368262554743,
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},
{
"id": "jvasp-99354",
"created_at": "2022-09-04T14:36:03.701454Z",
"updated_at": "2022-09-04T14:36:03.701479Z",
"structure_string": "Ca5 Mn1 Si9 Pb9 O33\n1.0\n9.819561 0.000000 0.000000\n-4.909781 8.503989 -0.000000\n-0.000000 0.000000 10.214128\nCa Mn Si Pb O\n5 1 9 9 33\ndirect\n0.333333 0.666667 0.662041 Ca\n0.666667 0.333333 0.676631 Ca\n0.333333 0.666667 0.337959 Ca\n0.666667 0.333333 0.323369 Ca\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.000000 Mn\n0.020705 0.400541 0.850828 Si\n0.379836 0.979295 0.149172 Si\n0.406738 0.384274 0.500000 Si\n0.599459 0.620164 0.149172 Si\n0.020705 0.400541 0.149172 Si\n0.977535 0.593262 0.500000 Si\n0.379836 0.979295 0.850828 Si\n0.599459 0.620164 0.850828 Si\n0.615726 0.022464 0.500000 Si\n0.270302 0.262860 0.825828 Pb\n0.992558 0.729698 0.825828 Pb\n0.737140 0.007442 0.174172 Pb\n0.751356 0.746479 0.500000 Pb\n0.992558 0.729698 0.174172 Pb\n0.253521 0.004877 0.500000 Pb\n0.995123 0.248644 0.500000 Pb\n0.737140 0.007442 0.825828 Pb\n0.270302 0.262860 0.174172 Pb\n0.879427 0.398821 0.500000 O\n0.461826 0.868318 0.170065 O\n0.907751 0.645590 0.373886 O\n0.406492 0.538174 0.829935 O\n0.235857 0.929537 0.745954 O\n0.835599 0.344545 0.149746 O\n0.907751 0.645590 0.626114 O\n0.078012 0.370906 0.000000 O\n0.601179 0.480605 0.500000 O\n0.519394 0.120573 0.500000 O\n0.835599 0.344545 0.850254 O\n0.131682 0.593508 0.170065 O\n0.166931 0.673543 0.500000 O\n0.406492 0.538174 0.170065 O\n0.070463 0.306320 0.745954 O\n0.461826 0.868318 0.829935 O\n0.326457 0.493388 0.500000 O\n0.506612 0.833070 0.500000 O\n0.629094 0.707105 0.000000 O\n0.292895 0.921988 0.000000 O\n0.737839 0.092249 0.626114 O\n0.354410 0.262161 0.373886 O\n0.693680 0.764143 0.254046 O\n0.070463 0.306320 0.254046 O\n0.508946 0.164401 0.149746 O\n0.655455 0.491054 0.850254 O\n0.508946 0.164401 0.850254 O\n0.131682 0.593508 0.829935 O\n0.655455 0.491054 0.149746 O\n0.235857 0.929537 0.254046 O\n0.693680 0.764143 0.745954 O\n0.354410 0.262161 0.626114 O\n0.737839 0.092249 0.373886 O\n",
"nsites": 57,
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"elements": [
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],
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"density_atomic": 0.06682805134013003,
"volume": 852.9352398724168,
"volume_molar": 9.011396620484312,
"formula_full": "Ca5 Mn1 Si9 Pb9 O33",
"formula_reduced": "Ca5MnSi9(Pb3O11)3",
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},
{
"id": "jvasp-97528",
"created_at": "2022-09-04T14:36:21.978538Z",
"updated_at": "2022-09-04T14:36:21.978575Z",
"structure_string": "Ca5 Mn1 Si9 Pb9 O33\n1.0\n9.808197 0.000000 0.000000\n-4.904099 8.494148 -0.000000\n-0.000000 -0.000000 10.207303\nCa Mn Si Pb O\n5 1 9 9 33\ndirect\n0.333333 0.666667 0.662173 Ca\n0.666667 0.333333 0.676345 Ca\n0.333333 0.666667 0.337827 Ca\n0.666667 0.333333 0.323655 Ca\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.000000 Mn\n0.020548 0.400516 0.851017 Si\n0.379968 0.979452 0.148983 Si\n0.406902 0.384368 0.500000 Si\n0.599484 0.620033 0.148983 Si\n0.020548 0.400516 0.148983 Si\n0.977466 0.593098 0.500000 Si\n0.379968 0.979452 0.851017 Si\n0.599484 0.620033 0.851017 Si\n0.615633 0.022535 0.500000 Si\n0.270388 0.262736 0.825951 Pb\n0.992347 0.729612 0.825951 Pb\n0.737265 0.007653 0.174049 Pb\n0.751410 0.746543 0.500000 Pb\n0.992347 0.729612 0.174049 Pb\n0.253457 0.004867 0.500000 Pb\n0.995134 0.248591 0.500000 Pb\n0.737265 0.007653 0.825951 Pb\n0.270388 0.262736 0.174049 Pb\n0.878974 0.398760 0.500000 O\n0.461562 0.868215 0.169841 O\n0.907630 0.645521 0.374089 O\n0.406652 0.538438 0.830159 O\n0.236149 0.929901 0.746166 O\n0.835549 0.344666 0.149780 O\n0.907630 0.645521 0.625911 O\n0.077652 0.370308 0.000000 O\n0.601241 0.480214 0.500000 O\n0.519786 0.121027 0.500000 O\n0.835549 0.344666 0.850219 O\n0.131786 0.593348 0.169841 O\n0.166696 0.672955 0.500000 O\n0.406652 0.538438 0.169841 O\n0.070100 0.306249 0.746166 O\n0.461562 0.868215 0.830159 O\n0.327045 0.493741 0.500000 O\n0.506260 0.833305 0.500000 O\n0.629692 0.707344 0.000000 O\n0.292656 0.922348 0.000000 O\n0.737891 0.092370 0.625911 O\n0.354479 0.262109 0.374089 O\n0.693751 0.763851 0.253834 O\n0.070100 0.306249 0.253834 O\n0.509117 0.164452 0.149780 O\n0.655335 0.490883 0.850219 O\n0.509117 0.164452 0.850219 O\n0.131786 0.593348 0.830159 O\n0.655335 0.490883 0.149780 O\n0.236149 0.929901 0.253834 O\n0.693751 0.763851 0.746166 O\n0.354479 0.262109 0.625911 O\n0.737891 0.092370 0.374089 O\n",
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"elements": [
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],
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"formula_full": "Ca5 Mn1 Si9 Pb9 O33",
"formula_reduced": "Ca5MnSi9(Pb3O11)3",
"formula_anonymous": "AB5C9D9E33",
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"spacegroup": 174
},
{
"id": "jvasp-101862",
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