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{
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{
"id": "mp-1180952",
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"structure_string": "K1 Fe3 H6 S2 O14\n1.0\n8.102990 -4.368731 0.000000\n8.102990 4.368731 0.000000\n5.747586 0.000000 7.190933\nK Fe H S O\n1 3 6 2 14\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.051312 0.472370 0.472370 H\n0.472370 0.472370 0.051312 H\n0.472370 0.051312 0.472370 H\n0.527630 0.948688 0.527630 H\n0.948688 0.527630 0.527630 H\n0.527630 0.527630 0.948688 H\n0.352545 0.352545 0.352545 S\n0.647455 0.647455 0.647455 S\n0.416833 0.416833 0.416833 O\n0.583167 0.583167 0.583167 O\n0.474977 0.123864 0.123864 O\n0.123864 0.123864 0.474977 O\n0.123864 0.474977 0.123864 O\n0.876136 0.525023 0.876136 O\n0.525023 0.876136 0.876136 O\n0.876136 0.876136 0.525023 O\n0.665751 0.030430 0.030430 O\n0.030430 0.030430 0.665751 O\n0.030430 0.665751 0.030430 O\n0.969570 0.334249 0.969570 O\n0.334249 0.969570 0.969570 O\n0.969570 0.969570 0.334249 O\n",
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{
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"structure_string": "Ce2 U2 C8\n1.0\n0.000000 5.889673 0.000000\n-0.007274 0.000000 4.965031\n5.879630 0.000000 0.008086\nCe U C\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.500000 U\n0.000000 0.500000 0.500000 U\n0.994821 0.500253 0.115218 C\n0.494821 0.999747 0.884782 C\n0.112911 0.000015 0.492905 C\n0.612911 0.499985 0.507095 C\n0.005179 0.499747 0.884782 C\n0.505179 0.000253 0.115218 C\n0.887089 0.999985 0.507095 C\n0.387089 0.500015 0.492905 C\n",
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"updated_at": "2021-11-28T01:37:36.430000Z",
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{
"id": "mp-542070",
"created_at": "2022-09-04T14:46:29.060884Z",
"structure_string": "Mn4 N8 O24\n1.0\n7.823105 0.000000 0.000000\n0.000000 7.823105 0.000000\n0.000000 0.000000 7.823105\nMn N O\n4 8 24\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.331032 0.168968 0.831032 N\n0.831032 0.331032 0.168968 N\n0.168968 0.831032 0.331032 N\n0.668968 0.668968 0.668968 N\n0.668968 0.831032 0.168968 N\n0.168968 0.668968 0.831032 N\n0.831032 0.168968 0.668968 N\n0.331032 0.331032 0.331032 N\n0.448279 0.280066 0.824830 O\n0.824830 0.448279 0.280066 O\n0.280066 0.824830 0.448279 O\n0.219934 0.175170 0.948279 O\n0.324830 0.051721 0.719934 O\n0.719934 0.324830 0.051721 O\n0.675170 0.551721 0.780066 O\n0.175170 0.948279 0.219934 O\n0.780066 0.675170 0.551721 O\n0.948279 0.219934 0.175170 O\n0.551721 0.780066 0.675170 O\n0.051721 0.719934 0.324830 O\n0.551721 0.719934 0.175170 O\n0.175170 0.551721 0.719934 O\n0.719934 0.175170 0.551721 O\n0.780066 0.824830 0.051721 O\n0.675170 0.948279 0.280066 O\n0.280066 0.675170 0.948279 O\n0.324830 0.448279 0.219934 O\n0.824830 0.051721 0.780066 O\n0.219934 0.324830 0.448279 O\n0.051721 0.780066 0.824830 O\n0.448279 0.219934 0.324830 O\n0.948279 0.280066 0.675170 O\n",
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{
"id": "mp-1200792",
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"structure_string": "Fe4 P16 C16 O40\n1.0\n13.130226 0.000000 0.000000\n0.000000 9.499576 0.000000\n0.000000 8.777459 10.444101\nFe P C O\n4 16 16 40\ndirect\n0.321306 0.594216 0.808860 Fe\n0.178694 0.594216 0.308860 Fe\n0.678694 0.405784 0.191140 Fe\n0.821306 0.405784 0.691140 Fe\n0.414303 0.817052 0.766827 P\n0.085697 0.817052 0.266827 P\n0.585697 0.182948 0.233173 P\n0.914303 0.182948 0.733173 P\n0.518080 0.164155 0.561413 P\n0.981920 0.164155 0.061413 P\n0.481920 0.835845 0.438587 P\n0.018080 0.835845 0.938587 P\n0.418512 0.117728 0.776558 P\n0.081488 0.117728 0.276558 P\n0.581488 0.882272 0.223442 P\n0.918512 0.882272 0.723442 P\n0.607234 0.911703 0.822095 P\n0.892766 0.911703 0.322095 P\n0.392766 0.088297 0.177905 P\n0.107234 0.088297 0.677905 P\n0.243934 0.411031 0.841456 C\n0.256066 0.411031 0.341456 C\n0.756066 0.588969 0.158544 C\n0.743934 0.588969 0.658544 C\n0.259398 0.754421 0.657712 C\n0.240602 0.754421 0.157712 C\n0.740602 0.245579 0.342288 C\n0.759398 0.245579 0.842288 C\n0.273094 0.551988 0.948021 C\n0.226906 0.551988 0.448021 C\n0.726906 0.448012 0.051979 C\n0.773094 0.448012 0.551979 C\n0.434763 0.483591 0.818544 C\n0.065237 0.483591 0.318544 C\n0.565237 0.516409 0.181456 C\n0.934763 0.516409 0.681456 C\n0.447650 0.976772 0.617435 O\n0.052350 0.976772 0.117435 O\n0.552350 0.023228 0.382565 O\n0.947650 0.023228 0.882565 O\n0.241099 0.522065 0.039256 O\n0.258901 0.522065 0.539256 O\n0.758901 0.477935 0.960744 O\n0.741099 0.477935 0.460744 O\n0.219542 0.857845 0.559135 O\n0.280458 0.857845 0.059135 O\n0.780458 0.142155 0.440865 O\n0.719542 0.142155 0.940865 O\n0.362949 0.938314 0.799978 O\n0.137051 0.938314 0.299978 O\n0.637051 0.061686 0.200022 O\n0.862949 0.061686 0.700022 O\n0.453044 0.240168 0.623831 O\n0.046956 0.240168 0.123831 O\n0.546956 0.759832 0.376169 O\n0.953044 0.759832 0.876169 O\n0.193909 0.294178 0.862200 O\n0.306091 0.294178 0.362200 O\n0.806091 0.705822 0.137800 O\n0.693909 0.705822 0.637800 O\n0.523911 0.761410 0.839752 O\n0.976089 0.761410 0.339752 O\n0.476089 0.238590 0.160248 O\n0.023911 0.238590 0.660248 O\n0.508966 0.410494 0.825637 O\n0.991034 0.410494 0.325637 O\n0.491034 0.589506 0.174363 O\n0.008966 0.589506 0.674363 O\n0.529417 0.021754 0.848645 O\n0.970583 0.021754 0.348645 O\n0.470583 0.978246 0.151355 O\n0.029417 0.978246 0.651355 O\n0.614909 0.062269 0.663545 O\n0.885091 0.062269 0.163545 O\n0.385091 0.937731 0.336455 O\n0.114909 0.937731 0.836455 O\n",
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],
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"density_atomic": 0.05833995722080516,
"volume": 1302.7092171554923,
"volume_molar": 10.322497730341816,
"formula_full": "Fe4 P16 C16 O40",
"formula_reduced": "FeP4(C2O5)2",
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"energy": -568.53179898,
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"spacegroup": 14
},
{
"id": "mp-1246155",
"created_at": "2022-09-04T14:46:29.535244Z",
"structure_string": "Ca6 Ir6 N10\n1.0\n6.577859 1.106378 0.336324\n0.429033 6.689601 0.515651\n-2.460505 -2.694165 7.318297\nCa Ir N\n6 6 10\ndirect\n0.934840 0.359977 0.610533 Ca\n0.065160 0.640023 0.389467 Ca\n0.644122 0.829688 0.848271 Ca\n0.355878 0.170312 0.151729 Ca\n0.563617 0.652604 0.210942 Ca\n0.436383 0.347396 0.789058 Ca\n0.893404 0.353631 0.970251 Ir\n0.106596 0.646369 0.029749 Ir\n0.716170 0.000462 0.543742 Ir\n0.283830 0.999538 0.456258 Ir\n0.102457 0.835732 0.763054 Ir\n0.897543 0.164268 0.236946 Ir\n0.850844 0.064271 0.804619 N\n0.149156 0.935729 0.195381 N\n0.823669 0.713764 0.596284 N\n0.176331 0.286236 0.403716 N\n0.840088 0.655311 0.100137 N\n0.159912 0.344689 0.899863 N\n0.289102 0.887679 0.641096 N\n0.710898 0.112321 0.358904 N\n0.339788 0.721575 0.934551 N\n0.660212 0.278425 0.065449 N\n",
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},
{
"id": "mp-1272179",
"created_at": "2022-09-04T14:46:29.571577Z",
"structure_string": "Ba8 Mn4 Nb4 O24\n1.0\n-4.177162 4.179744 0.000000\n-8.320879 -8.326405 -0.000003\n0.000002 0.000001 8.081420\nBa Mn Nb O\n8 4 4 24\ndirect\n0.010314 0.499626 0.000368 Ba\n0.489490 0.750387 0.500372 Ba\n0.989591 0.999662 0.000407 Ba\n0.510618 0.250363 0.500418 Ba\n0.010314 0.499625 0.499634 Ba\n0.489490 0.750388 0.999630 Ba\n0.989594 0.999663 0.499593 Ba\n0.510617 0.250363 0.999584 Ba\n0.510187 0.499217 0.750012 Mn\n0.989283 0.750958 0.249993 Mn\n0.489725 0.999049 0.750006 Mn\n0.010854 0.251029 0.249975 Mn\n0.513339 0.500281 0.250003 Nb\n0.986565 0.749725 0.749994 Nb\n0.486530 0.000274 0.250000 Nb\n0.013585 0.249747 0.749992 Nb\n0.290716 0.378294 0.250001 O\n0.730948 0.626284 0.750006 O\n0.222409 0.874493 0.249998 O\n0.782596 0.131708 0.750001 O\n0.768769 0.623761 0.249998 O\n0.209357 0.871648 0.750002 O\n0.717558 0.118209 0.250001 O\n0.277444 0.375474 0.750006 O\n0.518240 0.499467 0.502541 O\n0.981625 0.750514 0.002534 O\n0.481656 0.999409 0.502534 O\n0.018483 0.250556 0.002508 O\n0.518238 0.499468 0.997472 O\n0.981625 0.750514 0.497465 O\n0.481659 0.999410 0.997471 O\n0.018485 0.250557 0.497480 O\n0.777621 0.374648 0.249995 O\n0.217475 0.631990 0.750001 O\n0.709157 0.878536 0.250001 O\n0.269188 0.126393 0.750001 O\n0.282330 0.617926 0.250002 O\n0.722504 0.875332 0.750002 O\n0.231047 0.123640 0.249995 O\n0.790774 0.371412 0.750002 O\n",
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"formula_full": "Ba8 Mn4 Nb4 O24",
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"spacegroup": 62
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{
"id": "mp-1208443",
"created_at": "2022-09-04T14:46:37.668671Z",
"structure_string": "Th8 Mg2\n1.0\n-5.729867 -5.729867 0.000000\n-5.729867 0.000000 -5.729867\n0.000000 -5.729867 -5.729867\nTh Mg\n8 2\ndirect\n0.601947 0.601947 0.601947 Th\n0.194159 0.601947 0.601947 Th\n0.601947 0.194159 0.601947 Th\n0.555841 0.148053 0.148053 Th\n0.148053 0.148053 0.148053 Th\n0.601947 0.601947 0.194159 Th\n0.148053 0.555841 0.148053 Th\n0.148053 0.148053 0.555841 Th\n0.000000 0.000000 0.000000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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{
"id": "mp-758960",
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"structure_string": "Li8 Ti4 Fe10 O24\n1.0\n9.213966 0.000000 0.000000\n0.000000 5.112230 0.000000\n0.000000 1.979669 9.770975\nLi Ti Fe O\n8 4 10 24\ndirect\n0.921332 0.003924 0.746056 Li\n0.919997 0.493129 0.258476 Li\n0.580933 0.756157 0.500392 Li\n0.586207 0.502219 0.254529 Li\n0.421332 0.996076 0.253944 Li\n0.419997 0.506871 0.741524 Li\n0.080933 0.243843 0.499608 Li\n0.086207 0.497781 0.745471 Li\n0.745534 0.241078 0.513124 Ti\n0.749106 0.757903 0.987312 Ti\n0.249106 0.242097 0.012688 Ti\n0.245534 0.758922 0.486876 Ti\n0.921996 0.249746 0.007563 Fe\n0.922139 0.751972 0.494638 Fe\n0.752253 0.996741 0.250506 Fe\n0.577152 0.233339 0.996050 Fe\n0.741389 0.503579 0.747435 Fe\n0.422139 0.248028 0.505362 Fe\n0.421996 0.750254 0.992437 Fe\n0.252253 0.003259 0.749494 Fe\n0.241389 0.496421 0.252565 Fe\n0.077152 0.766661 0.003950 Fe\n0.890960 0.123319 0.380908 O\n0.895631 0.848571 0.121091 O\n0.766194 0.883741 0.615172 O\n0.901511 0.640038 0.882216 O\n0.761324 0.118901 0.884528 O\n0.902688 0.377993 0.613425 O\n0.592390 0.136417 0.385490 O\n0.760596 0.627721 0.381846 O\n0.743046 0.363441 0.123039 O\n0.600998 0.860476 0.129048 O\n0.592236 0.631599 0.887774 O\n0.588975 0.375100 0.608115 O\n0.395631 0.151429 0.878909 O\n0.390960 0.876681 0.619092 O\n0.266194 0.116259 0.384828 O\n0.402688 0.622007 0.386575 O\n0.261324 0.881099 0.115472 O\n0.401511 0.359962 0.117784 O\n0.100998 0.139524 0.870952 O\n0.260596 0.372279 0.618154 O\n0.243046 0.636559 0.876961 O\n0.092390 0.863583 0.614510 O\n0.088975 0.624900 0.391885 O\n0.092236 0.368401 0.112226 O\n",
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