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{
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{
"id": "mp-1105410",
"created_at": "2022-09-04T14:47:55.124444Z",
"structure_string": "Cr2 N4 O8\n1.0\n-6.416617 0.000000 1.323554\n0.000000 -6.836380 0.000000\n7.460936 0.000000 4.636469\nCr N O\n2 4 8\ndirect\n0.021236 0.000000 0.963171 Cr\n0.827900 0.500000 0.453509 Cr\n0.415763 0.000000 0.251986 N\n0.618066 0.000000 0.835300 N\n0.227266 0.500000 0.979910 N\n0.377354 0.500000 0.474502 N\n0.257206 0.165346 0.213691 O\n0.257206 0.834654 0.213691 O\n0.541457 0.000000 0.920957 O\n0.976654 0.000000 0.758952 O\n0.999924 0.293387 0.521364 O\n0.999924 0.706613 0.521364 O\n0.491494 0.500000 0.109980 O\n0.627550 0.500000 0.567625 O\n",
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{
"id": "mp-556171",
"created_at": "2022-09-04T14:47:55.136467Z",
"structure_string": "Cd4 P8 Xe20 F88\n1.0\n8.771624 0.000000 0.000000\n0.000000 14.821015 0.000000\n0.000000 0.000000 17.703455\nCd P Xe F\n4 8 20 88\ndirect\n0.906794 0.176060 0.739673 Cd\n0.406794 0.323940 0.239673 Cd\n0.406794 0.823940 0.260327 Cd\n0.906794 0.676060 0.760327 Cd\n0.630289 0.035598 0.872986 P\n0.630289 0.535598 0.627014 P\n0.140606 0.519496 0.877295 P\n0.130289 0.464402 0.372986 P\n0.640606 0.980504 0.377295 P\n0.640606 0.480504 0.122705 P\n0.140606 0.019496 0.622705 P\n0.130289 0.964402 0.127014 P\n0.139193 0.483891 0.630961 Xe\n0.849170 0.287172 0.534938 Xe\n0.645172 0.489606 0.875050 Xe\n0.877362 0.741396 0.253338 Xe\n0.145172 0.510394 0.124950 Xe\n0.377362 0.758604 0.753338 Xe\n0.849170 0.787172 0.965062 Xe\n0.877362 0.241396 0.246662 Xe\n0.645172 0.989606 0.624950 Xe\n0.377362 0.258604 0.746662 Xe\n0.411969 0.232490 0.454272 Xe\n0.911969 0.767510 0.545728 Xe\n0.349170 0.212828 0.034938 Xe\n0.145172 0.010394 0.375050 Xe\n0.139193 0.983891 0.869039 Xe\n0.349170 0.712828 0.465062 Xe\n0.639193 0.516109 0.369039 Xe\n0.911969 0.267510 0.954272 Xe\n0.639193 0.016109 0.130961 Xe\n0.411969 0.732490 0.045728 Xe\n0.070782 0.611409 0.674678 F\n0.770743 0.979850 0.311563 F\n0.685532 0.582473 0.098638 F\n0.092151 0.626262 0.851459 F\n0.404615 0.210958 0.151733 F\n0.976475 0.268610 0.065152 F\n0.258344 0.437088 0.303984 F\n0.139473 0.774067 0.745548 F\n0.752694 0.616016 0.853100 F\n0.623738 0.141673 0.897071 F\n0.206832 0.862950 0.912995 F\n0.639473 0.225933 0.254452 F\n0.515145 0.017347 0.315552 F\n0.773601 0.520390 0.569300 F\n0.611254 0.748274 0.761749 F\n0.123738 0.858327 0.102929 F\n0.761827 0.937554 0.436951 F\n0.788297 0.291375 0.423712 F\n0.507548 0.477085 0.058332 F\n0.045650 0.631499 0.101250 F\n0.270743 0.520150 0.811563 F\n0.685532 0.082473 0.401362 F\n0.642651 0.431128 0.653929 F\n0.493571 0.552235 0.687781 F\n0.788297 0.791375 0.076288 F\n0.770743 0.479850 0.188437 F\n0.515145 0.517347 0.184448 F\n0.476475 0.731390 0.934848 F\n0.185532 0.917527 0.598638 F\n0.545650 0.368501 0.898750 F\n0.354185 0.228830 0.337663 F\n0.288297 0.208625 0.923712 F\n0.070782 0.111409 0.825322 F\n0.592151 0.873738 0.351459 F\n0.976475 0.768610 0.434848 F\n0.258344 0.937088 0.196016 F\n0.008786 0.990610 0.060992 F\n0.761827 0.437554 0.063049 F\n0.008786 0.490610 0.439008 F\n0.123738 0.358327 0.397071 F\n0.758344 0.062912 0.803984 F\n0.142651 0.068872 0.153929 F\n0.904615 0.289042 0.651733 F\n0.273601 0.979610 0.069300 F\n0.273601 0.479610 0.430700 F\n0.261827 0.562446 0.936951 F\n0.288297 0.708625 0.576288 F\n0.092151 0.126262 0.648541 F\n0.545650 0.868501 0.601250 F\n0.045650 0.131499 0.398750 F\n0.252694 0.883984 0.353100 F\n0.404615 0.710958 0.348267 F\n0.611254 0.248274 0.738251 F\n0.007548 0.522915 0.941668 F\n0.015145 0.482653 0.815552 F\n0.261827 0.062446 0.563049 F\n0.706832 0.637050 0.412995 F\n0.706832 0.137050 0.087005 F\n0.758344 0.562912 0.696016 F\n0.993571 0.947765 0.187781 F\n0.270743 0.020150 0.688437 F\n0.773601 0.020390 0.930700 F\n0.139473 0.274067 0.754452 F\n0.854185 0.271170 0.837663 F\n0.508786 0.509390 0.560992 F\n0.570782 0.888591 0.174678 F\n0.507548 0.977085 0.441668 F\n0.493571 0.052235 0.812219 F\n0.623738 0.641673 0.602929 F\n0.142651 0.568872 0.346071 F\n0.111254 0.751726 0.261749 F\n0.111254 0.251726 0.238251 F\n0.252694 0.383984 0.146900 F\n0.639473 0.725933 0.245548 F\n0.007548 0.022915 0.558332 F\n0.752694 0.116016 0.646900 F\n0.476475 0.231390 0.565152 F\n0.904615 0.789042 0.848267 F\n0.570782 0.388591 0.325322 F\n0.993571 0.447765 0.312219 F\n0.642651 0.931128 0.846071 F\n0.508786 0.009390 0.939008 F\n0.015145 0.982653 0.684448 F\n0.185532 0.417527 0.901362 F\n0.854185 0.771170 0.662337 F\n0.206832 0.362950 0.587005 F\n0.354185 0.728830 0.162337 F\n0.592151 0.373738 0.148541 F\n",
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"volume_molar": 11.550097270347266,
"formula_full": "Cd4 P8 Xe20 F88",
"formula_reduced": "CdP2Xe5F22",
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"energy": -434.69277054,
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"updated_at": "2021-11-28T01:38:17.704000Z",
"spacegroup": 33
},
{
"id": "mp-989574",
"created_at": "2022-09-04T14:47:55.137082Z",
"structure_string": "Cs2 Na1 Sr1 F6\n1.0\n0.000000 4.719325 4.719325\n4.719325 0.000000 4.719325\n4.719325 4.719325 0.000000\nCs Na Sr F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sr\n0.254497 0.745503 0.745503 F\n0.254497 0.745503 0.254497 F\n0.745503 0.254497 0.745503 F\n0.745503 0.745503 0.254497 F\n0.254497 0.254497 0.745503 F\n0.745503 0.254497 0.254497 F\n",
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"formula_full": "Cs2 Na1 Sr1 F6",
"formula_reduced": "Cs2NaSrF6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:38:17.109000Z",
"spacegroup": 225
},
{
"id": "mp-1285961",
"created_at": "2022-09-04T14:47:55.144308Z",
"structure_string": "Li2 Co6 O12\n1.0\n4.286019 -2.474503 -0.026008\n2.806365 3.263811 5.006989\n-1.423550 -4.062639 5.007490\nLi Co O\n2 6 12\ndirect\n0.991047 0.333617 0.667022 Li\n0.508950 0.832906 0.166454 Li\n0.750001 0.083368 0.416633 Co\n0.249999 0.583333 0.916667 Co\n0.250020 0.250474 0.249546 Co\n0.749974 0.749702 0.750276 Co\n0.750025 0.416978 0.083046 Co\n0.249987 0.916146 0.583834 Co\n0.651355 0.479048 0.812420 O\n0.117645 0.990130 0.323470 O\n0.848643 0.687656 0.020877 O\n0.382356 0.176516 0.509885 O\n0.394219 0.844274 0.846288 O\n0.887726 0.343230 0.351291 O\n0.105768 0.322432 0.987023 O\n0.612205 0.823483 0.482019 O\n0.105697 0.653663 0.655707 O\n0.612322 0.148707 0.156807 O\n0.394317 0.513027 0.177588 O\n0.887747 0.017982 0.676479 O\n",
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"density": 4.427739969899861,
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"formula_full": "Li2 Co6 O12",
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{
"id": "mp-616204",
"created_at": "2022-09-04T14:47:55.149579Z",
"structure_string": "Ga12 Cl28\n1.0\n9.115670 0.000000 0.000000\n0.000000 10.778409 0.000000\n0.000000 0.000000 12.065999\nGa Cl\n12 28\ndirect\n0.857903 0.124133 0.390627 Ga\n0.069576 0.999676 0.673720 Ga\n0.430424 0.999676 0.173720 Ga\n0.617677 0.759939 0.614254 Ga\n0.930424 0.499676 0.326280 Ga\n0.382323 0.259939 0.385746 Ga\n0.882323 0.759939 0.114254 Ga\n0.569576 0.499676 0.826280 Ga\n0.357903 0.624133 0.109373 Ga\n0.142097 0.624133 0.609373 Ga\n0.642097 0.124133 0.890627 Ga\n0.117677 0.259939 0.885746 Ga\n0.952738 0.341484 0.216024 Cl\n0.127288 0.614864 0.345162 Cl\n0.203414 0.314765 0.494128 Cl\n0.739405 0.631904 0.742676 Cl\n0.020259 0.407872 0.789039 Cl\n0.835047 0.445895 0.483914 Cl\n0.664953 0.445895 0.983914 Cl\n0.043093 0.638568 0.033396 Cl\n0.796586 0.814765 0.505872 Cl\n0.479741 0.407872 0.289039 Cl\n0.760595 0.631904 0.242676 Cl\n0.543093 0.138568 0.466604 Cl\n0.520259 0.907872 0.710961 Cl\n0.047262 0.841484 0.783976 Cl\n0.372712 0.614864 0.845162 Cl\n0.703414 0.814765 0.005872 Cl\n0.260595 0.131904 0.257324 Cl\n0.979741 0.907872 0.210961 Cl\n0.335047 0.945895 0.016086 Cl\n0.956907 0.138568 0.966604 Cl\n0.872712 0.114864 0.654838 Cl\n0.627288 0.114864 0.154838 Cl\n0.239405 0.131904 0.757324 Cl\n0.452738 0.841484 0.283976 Cl\n0.164953 0.945895 0.516086 Cl\n0.456907 0.638568 0.533396 Cl\n0.296586 0.314765 0.994128 Cl\n0.547262 0.341484 0.716024 Cl\n",
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{
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"structure_string": "K1 Sm1 Hf1 Sn1 O6\n1.0\n0.000000 -4.095033 -4.095033\n4.095033 0.000000 -4.095033\n4.095033 -4.095033 0.000000\nK Sm Hf Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Sn\n0.749758 0.250242 0.250242 O\n0.250242 0.749758 0.749758 O\n0.749758 0.250242 0.749758 O\n0.250242 0.749758 0.250242 O\n0.749758 0.749758 0.250242 O\n0.250242 0.250242 0.749758 O\n",
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"formula_full": "K1 Sm1 Hf1 Sn1 O6",
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"spacegroup": 216
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{
"id": "mp-1517760",
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"structure_string": "Sr1 Ti1 Nb1 Sn1 O6\n1.0\n0.000000 -4.022090 -4.022090\n4.022090 0.000000 -4.022090\n4.022090 -4.022090 0.000000\nSr Ti Nb Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Nb\n0.250000 0.250000 0.250000 Sn\n0.747506 0.252494 0.252494 O\n0.252494 0.747506 0.747506 O\n0.747506 0.252494 0.747506 O\n0.252494 0.747506 0.252494 O\n0.747506 0.747506 0.252494 O\n0.252494 0.252494 0.747506 O\n",
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{
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"structure_string": "Mg6 Co12 O24\n1.0\n5.950123 -0.005377 0.000304\n2.970397 5.159750 0.003393\n8.921233 5.163484 14.609910\nMg Co O\n6 12 24\ndirect\n0.121158 0.121250 0.045251 Mg\n0.123500 0.123190 0.376604 Mg\n0.499479 0.498022 0.334186 Mg\n0.124467 0.124778 0.708602 Mg\n0.499810 0.500044 0.000116 Mg\n0.875191 0.875141 0.624965 Mg\n0.498805 0.498820 0.166247 Co\n0.498684 0.003593 0.166253 Co\n0.500182 0.499190 0.498745 Co\n0.003590 0.498751 0.166218 Co\n0.499115 0.004684 0.498757 Co\n0.500146 0.501291 0.666254 Co\n0.879560 0.879404 0.287287 Co\n0.499630 0.499567 0.834250 Co\n0.004108 0.500096 0.498973 Co\n0.499562 0.998554 0.833955 Co\n0.998439 0.499402 0.834048 Co\n0.876288 0.876000 0.957251 Co\n0.254480 0.254631 0.091569 O\n0.258350 0.257949 0.241648 O\n0.254638 0.716115 0.091499 O\n0.716006 0.254760 0.091546 O\n0.251329 0.246055 0.427801 O\n0.280718 0.745507 0.242721 O\n0.258595 0.257864 0.574750 O\n0.745941 0.280597 0.242655 O\n0.741685 0.742060 0.091523 O\n0.246469 0.718034 0.428109 O\n0.719218 0.249976 0.428149 O\n0.745467 0.745580 0.242706 O\n0.272295 0.272167 0.748067 O\n0.289824 0.726378 0.584996 O\n0.730315 0.290779 0.584710 O\n0.258458 0.258366 0.908065 O\n0.742668 0.743934 0.424037 O\n0.272949 0.711512 0.747365 O\n0.711221 0.273580 0.747441 O\n0.725651 0.730535 0.584914 O\n0.277762 0.751262 0.906247 O\n0.751289 0.277593 0.906380 O\n0.740973 0.741153 0.759023 O\n0.751985 0.751833 0.906123 O\n",
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{
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