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{
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{
"id": "mp-1174085",
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"structure_string": "Li5 Mn1 Co2 O8\n1.0\n2.892570 4.990773 0.000000\n-2.892570 4.990773 0.000000\n0.000000 1.570978 4.796469\nLi Mn Co O\n5 1 2 8\ndirect\n0.749894 0.749894 0.501876 Li\n0.255174 0.744826 0.500000 Li\n0.744826 0.255174 0.500000 Li\n0.250106 0.250106 0.498124 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.640729 0.640729 0.219998 O\n0.111680 0.638503 0.217876 O\n0.638503 0.111680 0.217876 O\n0.114924 0.114924 0.245471 O\n0.885076 0.885076 0.754529 O\n0.361497 0.888320 0.782124 O\n0.888320 0.361497 0.782124 O\n0.359271 0.359271 0.780002 O\n",
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{
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"structure_string": "Ti4 As8 Pb8 O36\n1.0\n16.757510 0.000000 0.000000\n0.000000 7.012029 0.000000\n0.000000 3.092175 6.745965\nTi As Pb O\n4 8 8 36\ndirect\n0.255254 0.243529 0.280177 Ti\n0.755254 0.756471 0.219823 Ti\n0.744746 0.756471 0.719823 Ti\n0.244746 0.243529 0.780177 Ti\n0.338223 0.744576 0.518846 As\n0.838223 0.255424 0.981154 As\n0.661777 0.255424 0.481154 As\n0.161777 0.744576 0.018846 As\n0.578085 0.760837 0.988293 As\n0.078085 0.239163 0.511707 As\n0.421915 0.239163 0.011707 As\n0.921915 0.760837 0.488293 As\n0.379560 0.736974 0.046078 Pb\n0.879560 0.263026 0.453922 Pb\n0.620440 0.263026 0.953922 Pb\n0.120440 0.736974 0.546078 Pb\n0.445484 0.229159 0.537639 Pb\n0.945484 0.770841 0.962361 Pb\n0.554516 0.770841 0.462361 Pb\n0.054516 0.229159 0.037639 Pb\n0.281066 0.943538 0.341019 O\n0.781066 0.056462 0.158981 O\n0.718934 0.056462 0.658981 O\n0.218934 0.943538 0.841019 O\n0.399683 0.846647 0.642648 O\n0.899683 0.153353 0.857352 O\n0.600317 0.153353 0.357352 O\n0.100317 0.846647 0.142648 O\n0.270148 0.562238 0.672591 O\n0.770148 0.437762 0.827409 O\n0.729852 0.437762 0.327409 O\n0.229852 0.562238 0.172591 O\n0.396848 0.622050 0.406798 O\n0.896848 0.377950 0.093202 O\n0.603152 0.377950 0.593202 O\n0.103152 0.622050 0.906798 O\n0.637106 0.651689 0.861488 O\n0.137106 0.348311 0.638512 O\n0.362894 0.348311 0.138512 O\n0.862894 0.651689 0.361488 O\n0.513507 0.586063 0.151328 O\n0.013507 0.413937 0.348672 O\n0.486493 0.413937 0.848672 O\n0.986493 0.586063 0.651328 O\n0.640387 0.833063 0.141091 O\n0.140387 0.166937 0.358909 O\n0.359613 0.166937 0.858909 O\n0.859613 0.833063 0.641091 O\n0.533217 0.979666 0.821229 O\n0.033217 0.020334 0.678771 O\n0.466783 0.020334 0.178771 O\n0.966783 0.979666 0.321229 O\n0.288244 0.241216 0.504988 O\n0.788244 0.758784 0.995012 O\n0.711756 0.758784 0.495012 O\n0.211756 0.241216 0.004988 O\n",
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"elements": [
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"As",
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],
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"volume": 792.6788568631183,
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"formula_full": "Ti4 As8 Pb8 O36",
"formula_reduced": "TiAs2Pb2O9",
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"energy": -394.32749694,
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"spacegroup": 14
},
{
"id": "mp-680371",
"created_at": "2022-09-04T14:40:13.444561Z",
"structure_string": "Rb4 Pu4 P8 S28\n1.0\n12.542235 0.000000 0.000000\n0.000000 9.094079 0.000000\n0.000000 0.103917 9.950489\nRb Pu P S\n4 4 8 28\ndirect\n0.195182 0.632902 0.893957 Rb\n0.804818 0.367098 0.106043 Rb\n0.304818 0.132902 0.893957 Rb\n0.695182 0.867098 0.106043 Rb\n0.640752 0.107150 0.639852 Pu\n0.140752 0.392850 0.360148 Pu\n0.359248 0.892850 0.360148 Pu\n0.859248 0.607150 0.639852 Pu\n0.464871 0.802917 0.681879 P\n0.964871 0.697083 0.318121 P\n0.103934 0.024256 0.230308 P\n0.535129 0.197083 0.318121 P\n0.396066 0.524256 0.230308 P\n0.896066 0.975744 0.769692 P\n0.603934 0.475744 0.769692 P\n0.035129 0.302917 0.681879 P\n0.943057 0.326324 0.514154 S\n0.190252 0.354224 0.642275 S\n0.309748 0.854224 0.642275 S\n0.328163 0.576320 0.410386 S\n0.171837 0.076320 0.410386 S\n0.050420 0.076673 0.744921 S\n0.559459 0.286496 0.862419 S\n0.290246 0.388692 0.140148 S\n0.527379 0.930572 0.828050 S\n0.056943 0.673676 0.485846 S\n0.940541 0.786496 0.862419 S\n0.440541 0.713504 0.137581 S\n0.556943 0.826324 0.514154 S\n0.790246 0.111308 0.859852 S\n0.550420 0.423327 0.255079 S\n0.059459 0.213504 0.137581 S\n0.809748 0.645776 0.357725 S\n0.209754 0.888692 0.140148 S\n0.671837 0.423680 0.589614 S\n0.709754 0.611308 0.859852 S\n0.828163 0.923680 0.589614 S\n0.690252 0.145776 0.357725 S\n0.027379 0.569428 0.171950 S\n0.449580 0.576673 0.744921 S\n0.472621 0.069428 0.171950 S\n0.443057 0.173676 0.485846 S\n0.949580 0.923327 0.255079 S\n0.972621 0.430572 0.828050 S\n",
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"elements": [
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],
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"density": 3.6042946434957055,
"density_atomic": 0.03876810706706621,
"volume": 1134.95353084645,
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"formula_full": "Rb4 Pu4 P8 S28",
"formula_reduced": "RbPuP2S7",
"formula_anonymous": "ABC2D7",
"energy": -269.49424505,
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"updated_at": "2021-11-28T01:34:45.473000Z",
"spacegroup": 14
},
{
"id": "mp-18672",
"created_at": "2022-09-04T14:40:08.557988Z",
"structure_string": "Cs2 Dy4 Cu6 Se10\n1.0\n2.069798 -7.348395 0.000000\n2.069798 7.348395 0.000000\n0.000000 0.000000 17.431245\nCs Dy Cu Se\n2 4 6 10\ndirect\n0.939230 0.060770 0.250000 Cs\n0.060770 0.939230 0.750000 Cs\n0.192114 0.807886 0.408856 Dy\n0.192114 0.807886 0.091144 Dy\n0.807886 0.192114 0.591144 Dy\n0.807886 0.192114 0.908856 Dy\n0.584338 0.415662 0.530203 Cu\n0.415662 0.584338 0.469797 Cu\n0.341705 0.658295 0.750000 Cu\n0.658295 0.341705 0.250000 Cu\n0.584338 0.415662 0.969797 Cu\n0.415662 0.584338 0.030203 Cu\n0.439319 0.560681 0.887955 Se\n0.832310 0.167690 0.070104 Se\n0.439319 0.560681 0.612045 Se\n0.167690 0.832310 0.570104 Se\n0.832310 0.167690 0.429896 Se\n0.167690 0.832310 0.929896 Se\n0.762115 0.237885 0.750000 Se\n0.237885 0.762115 0.250000 Se\n0.560681 0.439319 0.387955 Se\n0.560681 0.439319 0.112045 Se\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Dy",
"Cu",
"Se"
],
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"density": 6.534728208847734,
"density_atomic": 0.04149003700397464,
"volume": 530.2477796752135,
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"formula_full": "Cs2 Dy4 Cu6 Se10",
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"updated_at": "2021-11-28T01:34:46.918000Z",
"spacegroup": 63
},
{
"id": "mp-1222420",
"created_at": "2022-09-04T14:40:15.572200Z",
"structure_string": "Li1 Fe4 P4 O16\n1.0\n-2.670736 4.032582 6.389025\n2.670736 -4.032582 6.389025\n2.670737 4.032582 -6.389025\nLi Fe P O\n1 4 4 16\ndirect\n0.325934 0.000000 0.325934 Li\n0.128601 0.130416 0.998186 Fe\n0.622786 0.622864 0.999921 Fe\n0.377057 0.377136 0.999921 Fe\n0.867770 0.869584 0.998186 Fe\n0.151861 0.500000 0.651861 P\n0.659423 0.000000 0.659423 P\n0.095706 0.747869 0.347837 P\n0.599968 0.252131 0.347837 P\n0.356736 0.598571 0.758165 O\n0.863170 0.098905 0.764265 O\n0.890388 0.651865 0.238523 O\n0.394611 0.148841 0.245769 O\n0.159594 0.401429 0.758165 O\n0.665360 0.901095 0.764265 O\n0.096928 0.851159 0.245769 O\n0.586659 0.348135 0.238523 O\n0.041581 0.254235 0.295816 O\n0.535416 0.770696 0.306111 O\n0.210232 0.508651 0.223147 O\n0.714496 0.012916 0.223147 O\n0.210232 0.987084 0.701581 O\n0.714496 0.491349 0.701581 O\n0.041581 0.745765 0.787346 O\n0.535416 0.229304 0.764720 O\n",
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],
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"formula_full": "Li1 Fe4 P4 O16",
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{
"id": "mp-759741",
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"structure_string": "Li18 V6 P16 O58\n1.0\n9.843338 0.000000 0.000000\n-4.912570 8.550973 0.000000\n-0.052630 -0.040933 13.712172\nLi V P O\n18 6 16 58\ndirect\n0.759027 0.096364 0.072149 Li\n0.897803 0.238247 0.562294 Li\n0.340577 0.100327 0.561644 Li\n0.658145 0.317219 0.377201 Li\n0.667589 0.334449 0.882013 Li\n0.331659 0.230686 0.066534 Li\n0.900922 0.666992 0.064820 Li\n0.237426 0.340251 0.432281 Li\n0.761301 0.659516 0.563553 Li\n0.098989 0.333141 0.938238 Li\n0.668042 0.765850 0.939439 Li\n0.332433 0.666373 0.618306 Li\n0.347304 0.684642 0.122613 Li\n0.655765 0.902479 0.425395 Li\n0.105337 0.764161 0.433084 Li\n0.565592 0.998739 0.248652 Li\n0.235343 0.902437 0.939863 Li\n0.999149 0.996743 0.005479 Li\n0.436313 0.436113 0.248329 V\n0.564832 0.564378 0.750755 V\n0.999076 0.434816 0.750483 V\n0.001588 0.564652 0.249953 V\n0.436256 0.000701 0.750796 V\n0.001272 0.002794 0.495929 V\n0.775256 0.089703 0.845880 P\n0.909948 0.221293 0.344523 P\n0.314648 0.092143 0.344773 P\n0.671495 0.334379 0.124934 P\n0.666579 0.333548 0.623350 P\n0.315939 0.226109 0.845461 P\n0.221536 0.311363 0.655145 P\n0.910577 0.684612 0.845165 P\n0.087832 0.314613 0.155621 P\n0.778781 0.688199 0.343490 P\n0.684403 0.775007 0.153794 P\n0.332656 0.661839 0.375665 P\n0.333384 0.666398 0.875833 P\n0.688936 0.910503 0.654707 P\n0.089467 0.777751 0.655353 P\n0.227112 0.907369 0.155492 P\n0.788885 0.003041 0.566482 O\n0.750012 0.080746 0.348773 O\n0.993876 0.227124 0.065777 O\n0.923684 0.250517 0.845464 O\n0.629919 0.109870 0.834633 O\n0.682179 0.195117 0.160045 O\n0.474226 0.107962 0.345953 O\n0.218840 0.999912 0.067543 O\n0.327597 0.077025 0.845743 O\n0.809884 0.322749 0.663276 O\n0.903042 0.375012 0.336102 O\n0.513203 0.189835 0.662291 O\n0.677023 0.355717 0.015251 O\n0.668419 0.336035 0.513360 O\n0.520829 0.332708 0.164716 O\n0.890712 0.520149 0.833439 O\n0.819305 0.489312 0.170365 O\n0.322393 0.251928 0.342347 O\n0.212111 0.212045 0.750027 O\n0.215322 0.211812 0.566517 O\n0.226339 0.230786 0.934040 O\n0.480270 0.370591 0.833855 O\n0.676475 0.486751 0.663571 O\n0.250503 0.330994 0.153121 O\n0.630733 0.527536 0.340078 O\n0.925739 0.670725 0.344668 O\n0.001634 0.210953 0.250047 O\n0.009079 0.222503 0.434049 O\n0.996743 0.784243 0.566115 O\n0.074322 0.326262 0.654702 O\n0.369194 0.473045 0.661048 O\n0.750142 0.673823 0.845021 O\n0.319949 0.507475 0.336509 O\n0.520874 0.627117 0.167018 O\n0.772814 0.761929 0.065846 O\n0.789658 0.789528 0.432925 O\n0.789540 0.787102 0.249634 O\n0.672617 0.747835 0.654521 O\n0.189214 0.513782 0.834941 O\n0.104648 0.478967 0.167676 O\n0.486532 0.675167 0.835860 O\n0.332290 0.664292 0.985558 O\n0.309435 0.653572 0.485450 O\n0.480920 0.802514 0.340849 O\n0.103499 0.630130 0.661809 O\n0.181879 0.665482 0.331140 O\n0.672687 0.920143 0.151531 O\n0.788158 0.000516 0.749928 O\n0.771728 0.995088 0.933810 O\n0.526539 0.896142 0.660335 O\n0.325392 0.811455 0.836054 O\n0.368056 0.886676 0.161188 O\n0.072494 0.746923 0.158430 O\n0.005714 0.774564 0.933728 O\n0.999492 0.787718 0.749890 O\n0.251576 0.924710 0.654950 O\n0.207225 0.998873 0.432720 O\n0.214143 0.998874 0.250289 O\n",
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"formula_full": "Li18 V6 P16 O58",
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},
{
"id": "mp-1369722",
"created_at": "2022-09-04T14:40:17.670983Z",
"structure_string": "Li5 Fe3 Cu2 O10\n1.0\n5.117355 0.000000 0.000000\n-0.891808 5.054455 0.000000\n-1.671307 -2.875543 7.168264\nLi Fe Cu O\n5 3 2 10\ndirect\n0.798304 0.488198 0.414480 Li\n0.606812 0.508699 0.776377 Li\n0.000000 0.000000 0.500000 Li\n0.393188 0.491301 0.223623 Li\n0.201696 0.511802 0.585520 Li\n0.000000 0.500000 0.000000 Fe\n0.801816 0.005042 0.885665 Fe\n0.198184 0.994958 0.114335 Fe\n0.407204 0.006388 0.689524 Cu\n0.592796 0.993612 0.310476 Cu\n0.186656 0.244892 0.861776 O\n0.389861 0.766642 0.945461 O\n0.591186 0.768361 0.544574 O\n0.999803 0.249103 0.232708 O\n0.786435 0.235046 0.661918 O\n0.213565 0.764954 0.338082 O\n0.000197 0.750897 0.767292 O\n0.408814 0.231639 0.455426 O\n0.610139 0.233358 0.054539 O\n0.813344 0.755108 0.138224 O\n",
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{
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{
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}