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{
"id": "mp-1226647",
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"structure_string": "Cr3 Si3 Pb10 Cl2 O24\n1.0\n7.457794 0.000000 0.000000\n0.000000 10.314984 0.000000\n0.000000 5.156192 8.984321\nCr Si Pb Cl O\n3 3 10 2 24\ndirect\n0.000000 0.593355 0.029884 Cr\n0.500000 0.623045 0.404359 Cr\n0.500000 0.966565 0.620932 Cr\n0.000000 0.384938 0.584369 Si\n0.000000 0.024058 0.380845 Si\n0.500000 0.409474 0.971684 Si\n0.244861 0.311514 0.340125 Pb\n0.763121 0.644318 0.674392 Pb\n0.236879 0.644318 0.674392 Pb\n0.755139 0.311514 0.340125 Pb\n0.500000 0.254550 0.775711 Pb\n0.500000 0.038774 0.234283 Pb\n0.500000 0.748790 0.988078 Pb\n0.000000 0.743516 0.269545 Pb\n0.000000 0.048079 0.731385 Pb\n0.000000 0.229023 0.020801 Pb\n0.745942 0.995802 0.005599 Cl\n0.254058 0.995802 0.005599 Cl\n0.000000 0.486173 0.399503 O\n0.000000 0.115726 0.477241 O\n0.000000 0.404769 0.121247 O\n0.500000 0.523499 0.592904 O\n0.500000 0.882140 0.518684 O\n0.500000 0.594661 0.892473 O\n0.823004 0.272510 0.635901 O\n0.822164 0.094853 0.269633 O\n0.820078 0.646354 0.086032 O\n0.319787 0.731929 0.355812 O\n0.321767 0.909052 0.732080 O\n0.321937 0.365241 0.904440 O\n0.680213 0.731929 0.355812 O\n0.678233 0.909052 0.732080 O\n0.678063 0.365241 0.904440 O\n0.176996 0.272510 0.635901 O\n0.177836 0.094853 0.269633 O\n0.179922 0.646354 0.086032 O\n0.000000 0.496763 0.657299 O\n0.000000 0.840526 0.483216 O\n0.000000 0.660002 0.845682 O\n0.500000 0.515088 0.327597 O\n0.500000 0.153378 0.507766 O\n0.500000 0.319962 0.156482 O\n",
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{
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"structure_string": "U2 H24 W6 C4 S4 N12 O20\n1.0\n4.354244 6.022335 0.000000\n-4.354244 6.022335 0.000000\n0.000000 5.885333 19.719311\nU H W C S N O\n2 24 6 4 4 12 20\ndirect\n0.740771 0.259229 0.250000 U\n0.259229 0.740771 0.750000 U\n0.615617 0.854871 0.108031 H\n0.384383 0.145129 0.891969 H\n0.145129 0.384383 0.391969 H\n0.854871 0.615617 0.608031 H\n0.842750 0.857854 0.596291 H\n0.157250 0.142146 0.403709 H\n0.142146 0.157250 0.903709 H\n0.857854 0.842750 0.096291 H\n0.344576 0.253621 0.057447 H\n0.655424 0.746379 0.942553 H\n0.746379 0.655424 0.442553 H\n0.253621 0.344576 0.557447 H\n0.738648 0.985608 0.429516 H\n0.261352 0.014392 0.570484 H\n0.014392 0.261352 0.070484 H\n0.985608 0.738648 0.929516 H\n0.505817 0.767645 0.021743 H\n0.494183 0.232355 0.978257 H\n0.232355 0.494183 0.478257 H\n0.767645 0.505817 0.521743 H\n0.776175 0.061803 0.497758 H\n0.223825 0.938197 0.502242 H\n0.938197 0.223825 0.002242 H\n0.061803 0.776175 0.997758 H\n0.236188 0.763812 0.250000 W\n0.763812 0.236188 0.750000 W\n0.243957 0.632677 0.115669 W\n0.756043 0.367323 0.884331 W\n0.367323 0.756043 0.384331 W\n0.632677 0.243957 0.615669 W\n0.774976 0.799745 0.014168 C\n0.225024 0.200255 0.985832 C\n0.200255 0.225024 0.485832 C\n0.799745 0.774976 0.514168 C\n0.291722 0.183310 0.211279 S\n0.708278 0.816690 0.788721 S\n0.816690 0.708278 0.288721 S\n0.183310 0.291722 0.711279 S\n0.744107 0.844433 0.076129 N\n0.255893 0.155567 0.923871 N\n0.155567 0.255893 0.423871 N\n0.844433 0.744107 0.576129 N\n0.785043 0.949129 0.475191 N\n0.214957 0.050871 0.524809 N\n0.050871 0.214957 0.024809 N\n0.949129 0.785043 0.975191 N\n0.368656 0.219473 0.010173 N\n0.631344 0.780527 0.989827 N\n0.780527 0.631345 0.489827 N\n0.219473 0.368656 0.510173 N\n0.680971 0.724883 0.355833 O\n0.319029 0.275117 0.644167 O\n0.275117 0.319029 0.144167 O\n0.724883 0.680971 0.855833 O\n0.811367 0.904138 0.248541 O\n0.188633 0.095862 0.751459 O\n0.095862 0.188633 0.251459 O\n0.904138 0.811367 0.748541 O\n0.407421 0.236298 0.249565 O\n0.592579 0.763702 0.750435 O\n0.763702 0.592579 0.250435 O\n0.236298 0.407421 0.749565 O\n0.695618 0.207969 0.343377 O\n0.304382 0.792031 0.656623 O\n0.792031 0.304382 0.156623 O\n0.207969 0.695618 0.843377 O\n0.387958 0.984900 0.194443 O\n0.612042 0.015100 0.805557 O\n0.015100 0.612042 0.305557 O\n0.984900 0.387958 0.694443 O\n",
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],
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"density": 3.6410576245339263,
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"formula_full": "U2 H24 W6 C4 S4 N12 O20",
"formula_reduced": "UH12W3C2S2(N3O5)2",
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},
{
"id": "mp-867629",
"created_at": "2022-09-04T14:40:42.817619Z",
"structure_string": "Li2 Ni2 P8 O24\n1.0\n8.765761 0.000000 0.000000\n0.000000 7.262432 0.000000\n0.000000 0.288134 7.628175\nLi Ni P O\n2 2 8 24\ndirect\n0.787134 0.782384 0.149137 Li\n0.287134 0.217616 0.850863 Li\n0.018865 0.773613 0.666580 Ni\n0.518865 0.226387 0.333420 Ni\n0.378103 0.877915 0.569096 P\n0.421272 0.849150 0.195430 P\n0.606962 0.567746 0.619390 P\n0.703457 0.421955 0.970553 P\n0.203457 0.578045 0.029447 P\n0.106962 0.432254 0.380610 P\n0.921272 0.150850 0.804570 P\n0.878103 0.122085 0.430904 P\n0.914425 0.944181 0.840851 O\n0.974436 0.951281 0.451753 O\n0.232506 0.895145 0.671125 O\n0.338448 0.796408 0.380384 O\n0.472388 0.711587 0.665774 O\n0.097872 0.629041 0.880814 O\n0.303630 0.760091 0.063917 O\n0.804068 0.586096 0.989674 O\n0.754978 0.669636 0.599219 O\n0.575132 0.762488 0.188233 O\n0.053057 0.551502 0.524758 O\n0.600541 0.436970 0.795850 O\n0.100541 0.563030 0.204150 O\n0.553057 0.448498 0.475242 O\n0.075132 0.237512 0.811767 O\n0.254978 0.330364 0.400781 O\n0.304068 0.413904 0.010326 O\n0.803630 0.239909 0.936083 O\n0.597872 0.370959 0.119186 O\n0.972388 0.288413 0.334226 O\n0.838448 0.203592 0.619616 O\n0.732506 0.104855 0.328875 O\n0.474436 0.048719 0.548247 O\n0.414425 0.055819 0.159149 O\n",
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"elements": [
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],
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"formula_full": "Li2 Ni2 P8 O24",
"formula_reduced": "LiNi(PO3)4",
"formula_anonymous": "ABC4D12",
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"spacegroup": 4
},
{
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"created_at": "2022-09-04T14:40:42.817779Z",
"structure_string": "Ce5 Mg1\n1.0\n5.775958 -2.919850 0.000000\n5.775958 2.919850 0.000000\n4.299922 0.000000 4.837136\nCe Mg\n5 1\ndirect\n0.000000 0.671545 0.328455 Ce\n0.167562 0.167562 0.167562 Ce\n0.328455 0.000000 0.671545 Ce\n0.671545 0.328455 0.000000 Ce\n0.832438 0.832438 0.832438 Ce\n0.500000 0.500000 0.500000 Mg\n",
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],
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{
"id": "mp-1197706",
"created_at": "2022-09-04T14:40:42.823149Z",
"structure_string": "Te2 H8 C8 N4 Cl12\n1.0\n6.483000 0.000000 0.000000\n0.000000 7.971933 0.000000\n0.000000 0.000000 15.210670\nTe H C N Cl\n2 8 8 4 12\ndirect\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.613949 0.891765 0.391339 H\n0.386051 0.891765 0.608661 H\n0.113949 0.608235 0.108661 H\n0.886051 0.608235 0.891339 H\n0.386051 0.108235 0.608661 H\n0.613949 0.108235 0.391339 H\n0.886051 0.391765 0.891339 H\n0.113949 0.391765 0.108661 H\n0.829514 0.000000 0.312503 C\n0.170486 0.000000 0.687497 C\n0.329514 0.500000 0.187497 C\n0.670486 0.500000 0.812503 C\n0.985176 0.000000 0.266616 C\n0.014824 0.000000 0.733384 C\n0.485176 0.500000 0.233384 C\n0.514824 0.500000 0.766616 C\n0.668102 0.000000 0.363823 N\n0.331898 0.000000 0.636177 N\n0.168102 0.500000 0.136177 N\n0.831898 0.500000 0.863823 N\n0.665789 0.500000 0.306272 Cl\n0.334211 0.500000 0.693728 Cl\n0.165789 0.000000 0.193728 Cl\n0.834211 0.000000 0.806272 Cl\n0.740730 0.728614 0.550787 Cl\n0.259270 0.728614 0.449213 Cl\n0.240730 0.771386 0.949213 Cl\n0.759270 0.771386 0.050787 Cl\n0.259270 0.271386 0.449213 Cl\n0.740730 0.271386 0.550787 Cl\n0.759270 0.228614 0.050787 Cl\n0.240730 0.228614 0.949213 Cl\n",
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"formula_full": "Te2 H8 C8 N4 Cl12",
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},
{
"id": "mp-1219816",
"created_at": "2022-09-04T14:40:40.046951Z",
"structure_string": "Rb12 Sn2 Sb6 O1\n1.0\n6.283835 -10.883922 0.000000\n6.283835 10.883922 0.000000\n0.000000 0.000000 6.348619\nRb Sn Sb O\n12 2 6 1\ndirect\n0.454177 0.545823 0.249359 Rb\n0.454177 0.908354 0.249359 Rb\n0.091646 0.545823 0.249359 Rb\n0.545823 0.454177 0.750641 Rb\n0.545823 0.091646 0.750641 Rb\n0.908354 0.454177 0.750641 Rb\n0.111479 0.888521 0.274325 Rb\n0.111479 0.222959 0.274325 Rb\n0.777041 0.888521 0.274325 Rb\n0.888521 0.111479 0.725675 Rb\n0.888521 0.777041 0.725675 Rb\n0.222959 0.111479 0.725675 Rb\n0.333333 0.666667 0.750276 Sn\n0.666667 0.333333 0.249724 Sn\n0.792905 0.207095 0.246401 Sb\n0.792905 0.585811 0.246401 Sb\n0.414189 0.207095 0.246401 Sb\n0.207095 0.792905 0.753599 Sb\n0.207095 0.414189 0.753599 Sb\n0.585811 0.792905 0.753599 Sb\n0.000000 0.000000 0.500000 O\n",
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"formula_full": "Rb12 Sn2 Sb6 O1",
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{
"id": "mp-771396",
"created_at": "2022-09-04T14:40:37.186377Z",
"structure_string": "Li8 Fe18 O36\n1.0\n9.243038 0.029969 -0.000009\n0.084131 24.863005 -0.000091\n-0.000003 -0.000010 2.948122\nLi Fe O\n8 18 36\ndirect\n0.189669 0.983716 0.999999 Li\n0.188151 0.194731 0.000001 Li\n0.314811 0.696078 0.000001 Li\n0.311041 0.486599 0.000000 Li\n0.688365 0.515902 0.000001 Li\n0.688332 0.304959 0.999999 Li\n0.812675 0.802970 0.999993 Li\n0.810245 0.014886 0.000000 Li\n0.998942 0.501554 0.999998 Fe\n0.993598 0.104606 0.000002 Fe\n0.991873 0.309992 0.999998 Fe\n0.159748 0.587389 0.500001 Fe\n0.171870 0.804897 0.499998 Fe\n0.333659 0.306949 0.500001 Fe\n0.340517 0.084523 0.500001 Fe\n0.500228 0.812943 0.999988 Fe\n0.508278 0.606091 0.000016 Fe\n0.497920 0.997384 0.000000 Fe\n0.493226 0.395325 0.000000 Fe\n0.492443 0.190820 0.000002 Fe\n0.661035 0.911376 0.499997 Fe\n0.663194 0.696757 0.499998 Fe\n0.834266 0.193698 0.499999 Fe\n0.839755 0.415267 0.500000 Fe\n0.005727 0.690898 0.000006 Fe\n0.010296 0.893247 0.999998 Fe\n0.981821 0.418999 0.999998 O\n0.015996 0.585072 0.000006 O\n0.060433 0.941184 0.500002 O\n0.037235 0.161653 0.499994 O\n0.136896 0.664594 0.500005 O\n0.134783 0.754314 0.000001 O\n0.149381 0.506542 0.499997 O\n0.122475 0.290554 0.499998 O\n0.202446 0.857246 0.999991 O\n0.198250 0.084055 0.000000 O\n0.303449 0.584621 0.999997 O\n0.304083 0.358240 0.000000 O\n0.375963 0.788271 0.499986 O\n0.348739 0.002078 0.499998 O\n0.369107 0.255823 0.000003 O\n0.364811 0.163939 0.500002 O\n0.461384 0.662285 0.499994 O\n0.436187 0.442109 0.499996 O\n0.482467 0.079509 0.000002 O\n0.515045 0.914257 0.999998 O\n0.562139 0.558367 0.500027 O\n0.536914 0.338011 0.500007 O\n0.638148 0.835899 0.499989 O\n0.625640 0.747627 0.999988 O\n0.651478 0.991536 0.500002 O\n0.622702 0.210096 0.500003 O\n0.693881 0.644485 0.000018 O\n0.697298 0.415709 0.000002 O\n0.802724 0.910590 0.999997 O\n0.804565 0.142328 0.000000 O\n0.876682 0.713964 0.500007 O\n0.848819 0.496867 0.500000 O\n0.869764 0.244718 0.999998 O\n0.862642 0.335972 0.499998 O\n0.969202 0.837339 0.499991 O\n0.936588 0.057586 0.500006 O\n",
"nsites": 62,
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"elements": [
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],
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"formula_full": "Li8 Fe18 O36",
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"energy": -443.33756898,
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},
{
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{
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{
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{
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"structure_string": "Li4 Mn3 Cr3 Sn2 O16\n1.0\n2.996563 5.128918 0.000000\n-2.996563 5.128918 0.000000\n0.000000 0.114804 9.711732\nLi Mn Cr Sn O\n4 3 3 2 16\ndirect\n0.670355 0.670355 0.892613 Li\n0.999451 0.999451 0.994176 Li\n0.996840 0.996840 0.494563 Li\n0.335592 0.335592 0.389898 Li\n0.830518 0.830518 0.215179 Mn\n0.659836 0.170896 0.715169 Mn\n0.170896 0.659836 0.715169 Mn\n0.830828 0.338186 0.214820 Cr\n0.338186 0.830828 0.214820 Cr\n0.168655 0.168655 0.715103 Cr\n0.664050 0.664050 0.490870 Sn\n0.333041 0.333041 0.993149 Sn\n0.837374 0.316354 0.600934 O\n0.517426 0.517426 0.338539 O\n0.672597 0.672597 0.110028 O\n0.995045 0.995045 0.309210 O\n0.994023 0.994023 0.807566 O\n0.316354 0.837374 0.600934 O\n0.966775 0.522280 0.334524 O\n0.522280 0.966775 0.334524 O\n0.159041 0.159041 0.097682 O\n0.835366 0.835366 0.601610 O\n0.484762 0.036396 0.834999 O\n0.036396 0.484762 0.834999 O\n0.338075 0.338075 0.610115 O\n0.681128 0.153694 0.101736 O\n0.485793 0.485793 0.843321 O\n0.153694 0.681128 0.101736 O\n",
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]
}