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{
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{
"id": "mp-982873",
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{
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{
"id": "mp-1212157",
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"structure_string": "Na8 Rh4 W12 S8 O32\n1.0\n8.214483 0.000000 0.000000\n0.000000 11.464904 0.000000\n0.000000 8.354480 12.346888\nNa Rh W S O\n8 4 12 8 32\ndirect\n0.550150 0.812222 0.023410 Na\n0.449850 0.187778 0.976590 Na\n0.050150 0.187778 0.476590 Na\n0.949850 0.812222 0.523410 Na\n0.584405 0.626545 0.348723 Na\n0.415595 0.373455 0.651277 Na\n0.084405 0.373455 0.151277 Na\n0.915595 0.626545 0.848723 Na\n0.913012 0.962946 0.089065 Rh\n0.086988 0.037054 0.910935 Rh\n0.413012 0.037054 0.410935 Rh\n0.586988 0.962946 0.589065 Rh\n0.751228 0.956413 0.242281 W\n0.248772 0.043587 0.757719 W\n0.251228 0.043587 0.257719 W\n0.748772 0.956413 0.742281 W\n0.633529 0.369404 0.059215 W\n0.366471 0.630596 0.940785 W\n0.133529 0.630596 0.440785 W\n0.866471 0.369404 0.559215 W\n0.964125 0.532024 0.308947 W\n0.035875 0.467976 0.691053 W\n0.464125 0.467976 0.191053 W\n0.535875 0.532024 0.808947 W\n0.932934 0.688559 0.044393 S\n0.067066 0.311441 0.955607 S\n0.432934 0.311441 0.455607 S\n0.567066 0.688559 0.544393 S\n0.297698 0.876567 0.136756 S\n0.702302 0.123433 0.863244 S\n0.797698 0.123433 0.363244 S\n0.202302 0.876567 0.636756 S\n0.530164 0.415720 0.352032 O\n0.469836 0.584280 0.647968 O\n0.030164 0.584280 0.147968 O\n0.969836 0.415720 0.852032 O\n0.130320 0.834521 0.182793 O\n0.869680 0.165479 0.817207 O\n0.630320 0.165479 0.317207 O\n0.369680 0.834521 0.682793 O\n0.853499 0.001873 0.355986 O\n0.146501 0.998127 0.644014 O\n0.353499 0.998127 0.144014 O\n0.646501 0.001873 0.855986 O\n0.413687 0.758373 0.197155 O\n0.586313 0.241627 0.802845 O\n0.913687 0.241627 0.302845 O\n0.086313 0.758373 0.697155 O\n0.452484 0.787718 0.458023 O\n0.547516 0.212282 0.541977 O\n0.952484 0.212282 0.041977 O\n0.047516 0.787718 0.958023 O\n0.816495 0.761673 0.073183 O\n0.183505 0.238327 0.926817 O\n0.316495 0.238327 0.426817 O\n0.683505 0.761673 0.573183 O\n0.651593 0.603108 0.511525 O\n0.348407 0.396892 0.488475 O\n0.151593 0.396892 0.988475 O\n0.848407 0.603108 0.011525 O\n0.304187 0.928178 0.019550 O\n0.695813 0.071822 0.980450 O\n0.804187 0.071822 0.480450 O\n0.195813 0.928178 0.519550 O\n",
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"formula_full": "Na8 Rh4 W12 S8 O32",
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"spacegroup": 14
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{
"id": "mp-1181234",
"created_at": "2022-09-04T14:44:18.274599Z",
"structure_string": "In10 Pb6 S21\n1.0\n3.905719 0.000000 0.000000\n-1.927715 13.999586 0.000000\n-0.000615 -1.490968 15.852283\nIn Pb S\n10 6 21\ndirect\n0.688444 0.377692 0.485004 In\n0.509928 0.026271 0.128966 In\n0.221525 0.429307 0.691866 In\n0.786684 0.570676 0.306499 In\n0.903577 0.798967 0.017697 In\n0.732563 0.468919 0.892625 In\n0.311399 0.624113 0.514040 In\n0.261284 0.528056 0.106222 In\n0.097764 0.197853 0.981242 In\n0.480408 0.973069 0.870774 In\n0.069250 0.148082 0.705824 Pb\n0.127598 0.272932 0.241241 Pb\n0.932607 0.850384 0.295903 Pb\n0.863738 0.722876 0.756265 Pb\n0.045601 0.100516 0.430325 Pb\n0.953234 0.901779 0.569662 Pb\n0.469882 0.931100 0.407790 S\n0.599407 0.203408 0.095725 S\n0.531445 0.070025 0.591647 S\n0.325652 0.654873 0.236353 S\n0.277178 0.561095 0.811750 S\n0.228763 0.473281 0.402132 S\n0.718538 0.437602 0.187554 S\n0.579713 0.157298 0.873404 S\n0.615041 0.238882 0.367627 S\n0.800432 0.607276 0.022520 S\n0.023048 0.051626 0.235762 S\n0.678904 0.344329 0.761266 S\n0.192880 0.389942 0.976239 S\n0.399251 0.795922 0.903249 S\n0.005240 0.000421 0.999712 S\n0.846855 0.698430 0.433713 S\n0.381199 0.762067 0.631707 S\n0.969132 0.948403 0.763711 S\n0.426594 0.842209 0.124920 S\n0.152434 0.302644 0.564268 S\n0.755056 0.528707 0.597665 S\n",
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"elements": [
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"formula_full": "In10 Pb6 S21",
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{
"id": "mp-1047241",
"created_at": "2022-09-04T14:44:19.069305Z",
"structure_string": "Ca2 Mo1 W1 O6\n1.0\n5.605692 0.000000 0.000000\n2.745564 4.912327 0.000000\n2.798598 1.651313 4.700989\nCa Mo W O\n2 1 1 6\ndirect\n0.254141 0.729179 0.248585 Ca\n0.745859 0.270821 0.751415 Ca\n0.500000 0.000000 0.500000 Mo\n0.000000 0.500000 0.000000 W\n0.287722 0.694304 0.834483 O\n0.712278 0.305696 0.165517 O\n0.206502 0.342611 0.674525 O\n0.753022 0.851351 0.764826 O\n0.246978 0.148649 0.235174 O\n0.793498 0.657389 0.325475 O\n",
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"volume": 129.45109726208628,
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"formula_full": "Ca2 Mo1 W1 O6",
"formula_reduced": "Ca2MoWO6",
"formula_anonymous": "ABC2D6",
"energy": -83.87647867,
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{
"id": "mp-849477",
"created_at": "2022-09-04T14:44:18.163558Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n-6.320989 0.000000 0.000000\n-0.152087 -8.283151 0.000000\n3.030755 4.085237 7.113121\nLi Mn B O\n4 6 6 18\ndirect\n0.905731 0.984896 0.284489 Li\n0.385970 0.978084 0.286467 Li\n0.083456 0.721916 0.703657 Li\n0.767849 0.294091 0.016838 Li\n0.182818 0.371444 0.374421 Mn\n0.665003 0.363925 0.358265 Mn\n0.503967 0.648778 0.971991 Mn\n0.007098 0.599411 0.977644 Mn\n0.321293 0.014521 0.670660 Mn\n0.808817 0.004713 0.638192 Mn\n0.396231 0.670868 0.323620 B\n0.928143 0.669710 0.332640 B\n0.078309 0.330881 0.656171 B\n0.593583 0.331057 0.670515 B\n0.002167 0.993688 0.007258 B\n0.505220 0.002797 0.011515 B\n0.059929 0.895378 0.104563 O\n0.576528 0.934117 0.137941 O\n0.975102 0.859960 0.439951 O\n0.466660 0.857987 0.451476 O\n0.321202 0.612529 0.132054 O\n0.854914 0.579718 0.136111 O\n0.381117 0.878282 0.823623 O\n0.908992 0.902154 0.814751 O\n0.946581 0.560485 0.416898 O\n0.405515 0.539933 0.381102 O\n0.038506 0.188016 0.105429 O\n0.560589 0.189732 0.076422 O\n0.137624 0.525883 0.775477 O\n0.690105 0.521313 0.787581 O\n0.008317 0.259671 0.461882 O\n0.484268 0.263129 0.478204 O\n0.082936 0.216636 0.727791 O\n0.607273 0.217987 0.748023 O\n",
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"formula_full": "Li4 Mn6 B6 O18",
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{
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{
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"structure_string": "Li8 Cr4 O8\n1.0\n-0.000071 2.986155 -0.000105\n5.519833 -1.493380 4.870572\n3.678678 0.000253 -9.739693\nLi Cr O\n8 4 8\ndirect\n0.179136 0.358299 0.462899 Li\n0.429051 0.858139 0.712526 Li\n0.679117 0.358271 0.962940 Li\n0.929061 0.858149 0.212521 Li\n0.820947 0.641860 0.537475 Li\n0.070868 0.141701 0.787101 Li\n0.320944 0.641849 0.037478 Li\n0.570884 0.141727 0.287059 Li\n0.495646 0.991233 0.495735 Cr\n0.754355 0.508766 0.754270 Cr\n0.995586 0.991136 0.995737 Cr\n0.254429 0.508865 0.254259 Cr\n0.714353 0.428795 0.358847 O\n0.963391 0.926857 0.607609 O\n0.214341 0.428758 0.858833 O\n0.463370 0.926830 0.107597 O\n0.286610 0.573143 0.642390 O\n0.535631 0.071202 0.891154 O\n0.786617 0.573170 0.142404 O\n0.035662 0.071245 0.391166 O\n",
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{
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"structure_string": "Li6 B2 N4\n1.0\n4.675497 0.000000 0.000000\n0.000000 4.675497 0.000000\n0.000000 0.000000 5.239680\nLi B N\n6 2 4\ndirect\n0.500000 0.000000 0.250000 Li\n0.500000 0.000000 0.750000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.250000 Li\n0.000000 0.500000 0.750000 Li\n0.500000 0.500000 0.500000 B\n0.000000 0.000000 0.000000 B\n0.796253 0.796253 0.000000 N\n0.703747 0.296253 0.500000 N\n0.296253 0.703747 0.500000 N\n0.203747 0.203747 0.000000 N\n",
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{
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"structure_string": "Cr4 Fe16 P8 C72 O72\n1.0\n9.387316 0.182602 0.000000\n-4.135107 13.861266 0.000000\n0.000000 0.000000 23.009137\nCr Fe P C O\n4 16 8 72 72\ndirect\n0.686189 0.765664 0.524366 Cr\n0.813811 0.734336 0.024366 Cr\n0.186189 0.265664 0.975634 Cr\n0.313811 0.234336 0.475634 Cr\n0.631187 0.886700 0.358571 Fe\n0.856772 0.299166 0.102971 Fe\n0.459062 0.299273 0.657277 Fe\n0.040938 0.200727 0.157277 Fe\n0.959062 0.799273 0.842723 Fe\n0.540938 0.700727 0.342723 Fe\n0.145935 0.651108 0.718066 Fe\n0.131187 0.386700 0.141429 Fe\n0.868813 0.613300 0.858571 Fe\n0.368813 0.113300 0.641429 Fe\n0.643228 0.200834 0.602971 Fe\n0.354065 0.848892 0.218066 Fe\n0.356772 0.799166 0.397029 Fe\n0.854065 0.348892 0.281934 Fe\n0.143228 0.700834 0.897029 Fe\n0.645935 0.151108 0.781934 Fe\n0.951034 0.324746 0.197599 P\n0.048966 0.675254 0.802401 P\n0.066289 0.273938 0.070709 P\n0.548966 0.175254 0.697599 P\n0.566289 0.773938 0.429291 P\n0.451034 0.824746 0.302401 P\n0.933711 0.726062 0.929291 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C\n0.524082 0.942319 0.205620 C\n0.102745 0.205472 0.497607 C\n0.279342 0.402976 0.192907 C\n0.184567 0.135521 0.005580 C\n0.523321 0.290738 0.454411 C\n0.024082 0.442319 0.294380 C\n0.749632 0.433701 0.293847 C\n0.926346 0.424043 0.847795 O\n0.243087 0.302125 0.354546 O\n0.868880 0.496710 0.698465 O\n0.361753 0.606262 0.851678 O\n0.307721 0.118648 0.446924 O\n0.484004 0.695116 0.985946 O\n0.627108 0.121810 0.071652 O\n0.573145 0.488478 0.929244 O\n0.857872 0.167804 0.941928 O\n0.686257 0.559755 0.479290 O\n0.071739 0.709081 0.251987 O\n0.860809 0.908680 0.268585 O\n0.926855 0.011522 0.429244 O\n0.426346 0.924043 0.652205 O\n0.426855 0.511522 0.070756 O\n0.320559 0.512900 0.696641 O\n0.984004 0.195116 0.514054 O\n0.368880 0.996710 0.801535 O\n0.139191 0.091320 0.731415 O\n0.179441 0.987100 0.196641 O\n0.138247 0.893738 0.351678 O\n0.389727 0.512429 0.392430 O\n0.131120 0.503290 0.301535 O\n0.861753 0.106262 0.648322 O\n0.186257 0.059755 0.020710 O\n0.631120 0.003290 0.198465 O\n0.110273 0.987571 0.892430 O\n0.127108 0.621810 0.428348 O\n0.192278 0.381352 0.946924 O\n0.571739 0.209081 0.248013 O\n0.743087 0.802125 0.145454 O\n0.756913 0.697875 0.645454 O\n0.679441 0.487100 0.303359 O\n0.573654 0.075957 0.347795 O\n0.872892 0.378190 0.571652 O\n0.994889 0.870057 0.721694 O\n0.813743 0.940245 0.979290 O\n0.515996 0.304884 0.014054 O\n0.313743 0.440245 0.520710 O\n0.357872 0.667804 0.558072 O\n0.372892 0.878190 0.928348 O\n0.370319 0.901948 0.508602 O\n0.351017 0.195306 0.145085 O\n0.692279 0.881352 0.553076 O\n0.428261 0.790919 0.751987 O\n0.648983 0.804694 0.854915 O\n0.889727 0.012429 0.107570 O\n0.494889 0.370057 0.778306 O\n0.073145 0.988478 0.570756 O\n0.870319 0.401948 0.991398 O\n0.928261 0.290919 0.748013 O\n0.142128 0.832196 0.058072 O\n0.256913 0.197875 0.854546 O\n0.110358 0.760742 0.613252 O\n0.610273 0.487571 0.607570 O\n0.639191 0.591320 0.768585 O\n0.629681 0.098052 0.491398 O\n0.851017 0.695306 0.354915 O\n0.360809 0.408680 0.231415 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"elements": [
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],
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"formula_full": "Cr4 Fe16 P8 C72 O72",
"formula_reduced": "CrFe4P2(CO)18",
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"updated_at": "2021-11-28T01:36:38.496000Z",
"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:44:18.193467Z",
"structure_string": "U4 F20\n1.0\n-5.842970 5.842970 3.003038\n5.842970 -5.842970 3.003038\n5.842970 5.842970 -3.003038\nU F\n4 20\ndirect\n0.194418 0.375000 0.319418 U\n0.125000 0.805582 0.180582 U\n0.625000 0.944418 0.819418 U\n0.055582 0.875000 0.680582 U\n0.843702 0.231399 0.731560 F\n0.499838 0.112141 0.268440 F\n0.768601 0.500162 0.612303 F\n0.887859 0.156298 0.387697 F\n0.881264 0.875000 0.506264 F\n0.625000 0.118736 0.993736 F\n0.125000 0.631264 0.006264 F\n0.368736 0.375000 0.493736 F\n0.827519 0.883232 0.782990 F\n0.955471 0.172481 0.055713 F\n0.116768 0.899758 0.944287 F\n0.100242 0.044529 0.217010 F\n0.422481 0.705471 0.555713 F\n0.149758 0.866768 0.444287 F\n0.133232 0.577519 0.282990 F\n0.294529 0.850242 0.717010 F\n0.362141 0.249838 0.768440 F\n0.406298 0.637859 0.887697 F\n0.750162 0.518601 0.112303 F\n0.481399 0.593702 0.231560 F\n",
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"elements": [
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{
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}
]
}