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{
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{
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{
"id": "mp-778844",
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"structure_string": "Li8 Mn1 Fe7 B8 O24\n1.0\n-5.218931 0.000000 0.000000\n2.605745 4.531750 0.000000\n-0.311243 -0.547681 -20.794567\nLi Mn Fe B O\n8 1 7 8 24\ndirect\n0.019539 0.672963 0.333258 Li\n0.981438 0.654066 0.083627 Li\n0.016080 0.670157 0.834920 Li\n0.977702 0.655597 0.582395 Li\n0.013807 0.355273 0.207912 Li\n0.987777 0.344349 0.458163 Li\n0.014911 0.345119 0.708286 Li\n0.987936 0.339682 0.958589 Li\n0.326376 0.326252 0.567504 Mn\n0.653010 0.671869 0.439232 Fe\n0.651523 0.672283 0.940306 Fe\n0.321656 0.318761 0.066140 Fe\n0.681682 0.001783 0.315338 Fe\n0.679780 0.002119 0.815741 Fe\n0.346155 0.011754 0.191111 Fe\n0.330107 0.996485 0.692516 Fe\n0.664355 0.995654 0.063249 B\n0.659719 0.997404 0.563114 B\n0.666006 0.671385 0.187804 B\n0.668244 0.669020 0.689758 B\n0.337929 0.332365 0.312554 B\n0.336479 0.331197 0.813610 B\n0.335820 0.008650 0.436748 B\n0.331266 0.002965 0.938253 B\n0.679164 0.935383 0.208238 O\n0.683905 0.933807 0.709246 O\n0.677285 0.740610 0.048249 O\n0.398887 0.977177 0.082386 O\n0.681148 0.747054 0.547217 O\n0.391409 0.967419 0.584278 O\n0.390961 0.422506 0.173538 O\n0.080958 0.738504 0.429942 O\n0.396010 0.419518 0.675304 O\n0.077928 0.733012 0.931382 O\n0.921876 0.658011 0.180479 O\n0.922866 0.650061 0.682545 O\n0.084843 0.355263 0.306959 O\n0.083763 0.353924 0.807928 O\n0.916991 0.271128 0.057377 O\n0.603601 0.578751 0.331226 O\n0.905830 0.274243 0.556428 O\n0.601943 0.576787 0.832405 O\n0.611782 0.034104 0.422062 O\n0.608091 0.029168 0.923367 O\n0.324908 0.259306 0.457465 O\n0.322809 0.254931 0.958623 O\n0.322639 0.062591 0.298074 O\n0.321102 0.060789 0.798952 O\n",
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"formula_full": "Li8 Mn1 Fe7 B8 O24",
"formula_reduced": "Li8MnFe7(BO3)8",
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{
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"created_at": "2022-09-04T14:39:26.291697Z",
"structure_string": "Li3 Rh1 F6\n1.0\n-1.837414 -4.862447 0.943113\n-3.235889 5.887390 -0.542468\n0.906391 1.598832 -5.463096\nLi Rh F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Rh\n0.958375 0.273610 0.789511 F\n0.041625 0.726390 0.210489 F\n0.752633 0.742901 0.698953 F\n0.247367 0.257099 0.301047 F\n0.548209 0.791349 0.071412 F\n0.451791 0.208651 0.928588 F\n",
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"volume": 135.94078983220103,
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"formula_full": "Li3 Rh1 F6",
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{
"id": "mp-23388",
"created_at": "2022-09-04T14:39:26.294480Z",
"structure_string": "Bi8 Mo12 O48\n1.0\n11.634306 0.000000 0.000000\n0.000000 7.836094 0.000000\n0.000000 4.766588 11.034338\nBi Mo O\n8 12 48\ndirect\n0.631976 0.907963 0.420546 Bi\n0.131976 0.092037 0.079454 Bi\n0.368024 0.092037 0.579454 Bi\n0.868024 0.907963 0.920546 Bi\n0.866970 0.253471 0.245189 Bi\n0.366970 0.746529 0.254811 Bi\n0.133030 0.746529 0.754811 Bi\n0.633030 0.253471 0.745189 Bi\n0.863915 0.734977 0.296785 Mo\n0.363915 0.265023 0.203215 Mo\n0.136085 0.265023 0.703215 Mo\n0.636085 0.734977 0.796785 Mo\n0.647982 0.424230 0.390902 Mo\n0.147982 0.575770 0.109098 Mo\n0.352018 0.575770 0.609098 Mo\n0.852018 0.424230 0.890902 Mo\n0.613434 0.044902 0.081943 Mo\n0.113434 0.955098 0.418057 Mo\n0.386566 0.955098 0.918057 Mo\n0.886566 0.044902 0.581943 Mo\n0.971372 0.686216 0.403827 O\n0.471372 0.313784 0.096173 O\n0.028628 0.313784 0.596173 O\n0.528628 0.686216 0.903827 O\n0.935573 0.842097 0.154741 O\n0.435573 0.157903 0.345259 O\n0.064427 0.157903 0.845259 O\n0.564427 0.842097 0.654741 O\n0.953010 0.141760 0.425401 O\n0.453010 0.858240 0.074599 O\n0.046990 0.858240 0.574599 O\n0.546990 0.141760 0.925401 O\n0.937901 0.302745 0.023232 O\n0.437901 0.697255 0.476768 O\n0.062099 0.697255 0.976768 O\n0.562099 0.302745 0.523232 O\n0.792370 0.951729 0.303759 O\n0.807979 0.509886 0.289198 O\n0.192021 0.490114 0.710802 O\n0.692021 0.509886 0.789198 O\n0.955986 0.537204 0.781924 O\n0.455986 0.462796 0.718076 O\n0.044014 0.462796 0.218076 O\n0.544013 0.537204 0.281924 O\n0.948388 0.939091 0.739745 O\n0.448388 0.060909 0.760255 O\n0.051612 0.060909 0.260255 O\n0.551612 0.939091 0.239745 O\n0.805822 0.216342 0.853933 O\n0.305822 0.783658 0.646067 O\n0.194178 0.783658 0.146067 O\n0.694178 0.216342 0.353933 O\n0.789206 0.877220 0.572877 O\n0.289206 0.122780 0.927123 O\n0.210794 0.122780 0.427123 O\n0.710794 0.877220 0.072877 O\n0.795426 0.227885 0.576984 O\n0.295426 0.772115 0.923016 O\n0.204574 0.772115 0.423016 O\n0.704574 0.227885 0.076984 O\n0.792020 0.627500 0.924503 O\n0.292020 0.372500 0.575497 O\n0.207980 0.372500 0.075497 O\n0.707980 0.627500 0.424503 O\n0.707630 0.951729 0.803759 O\n0.207630 0.048271 0.696241 O\n0.292370 0.048271 0.196241 O\n0.307979 0.490114 0.210802 O\n",
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{
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"structure_string": "Li2 Si2 C4\n1.0\n4.010044 0.000000 0.000000\n0.000000 4.010044 0.000000\n0.000000 0.000000 5.478170\nLi Si C\n2 2 4\ndirect\n0.000000 0.000000 0.250000 Li\n0.000000 0.000000 0.750000 Li\n0.500000 0.500000 0.750000 Si\n0.500000 0.500000 0.250000 Si\n0.177069 0.500000 0.000000 C\n0.822931 0.500000 0.000000 C\n0.500000 0.177069 0.500000 C\n0.500000 0.822931 0.500000 C\n",
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{
"id": "mp-1364639",
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"structure_string": "Ti12 Al8 Si12 O48\n1.0\n-5.834920 5.834920 5.834920\n5.834920 -5.834920 5.834920\n5.834920 5.834920 -5.834920\nTi Al Si O\n12 8 12 48\ndirect\n0.875000 0.625000 0.250000 Ti\n0.625000 0.250000 0.875000 Ti\n0.875000 0.750000 0.625000 Ti\n0.750000 0.625000 0.875000 Ti\n0.250000 0.875000 0.625000 Ti\n0.625000 0.875000 0.750000 Ti\n0.125000 0.375000 0.750000 Ti\n0.375000 0.750000 0.125000 Ti\n0.125000 0.250000 0.375000 Ti\n0.250000 0.375000 0.125000 Ti\n0.750000 0.125000 0.375000 Ti\n0.375000 0.125000 0.250000 Ti\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.750000 0.375000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.625000 0.750000 Si\n0.125000 0.750000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.875000 0.250000 0.125000 Si\n0.375000 0.250000 0.625000 Si\n0.250000 0.625000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.484230 0.383474 0.296739 O\n0.312509 0.899244 0.015770 O\n0.600756 0.913265 0.116526 O\n0.586735 0.187491 0.203261 O\n0.116526 0.015770 0.203261 O\n0.187491 0.203261 0.586735 O\n0.187491 0.484230 0.600756 O\n0.203261 0.586735 0.187491 O\n0.383474 0.586735 0.899244 O\n0.913265 0.296739 0.312509 O\n0.296739 0.312509 0.913265 O\n0.203261 0.116526 0.015770 O\n0.484230 0.600756 0.187491 O\n0.899244 0.383474 0.586735 O\n0.015770 0.203261 0.116526 O\n0.600756 0.187491 0.484230 O\n0.586735 0.899244 0.383474 O\n0.015770 0.312509 0.899244 O\n0.913265 0.116526 0.600756 O\n0.616526 0.413265 0.100756 O\n0.383474 0.296739 0.484230 O\n0.296739 0.484230 0.383474 O\n0.899244 0.015770 0.312509 O\n0.312509 0.913265 0.296739 O\n0.515770 0.616526 0.703261 O\n0.687491 0.100756 0.984230 O\n0.399244 0.086735 0.883474 O\n0.413265 0.812509 0.796739 O\n0.883474 0.984230 0.796739 O\n0.812509 0.796739 0.413265 O\n0.812509 0.515770 0.399244 O\n0.796739 0.413265 0.812509 O\n0.687491 0.086735 0.703261 O\n0.100756 0.984230 0.687491 O\n0.703261 0.515770 0.616526 O\n0.616526 0.703261 0.515770 O\n0.883474 0.399244 0.086735 O\n0.086735 0.883474 0.399244 O\n0.984230 0.687491 0.100756 O\n0.413265 0.100756 0.616526 O\n0.399244 0.812509 0.515770 O\n0.984230 0.796739 0.883474 O\n0.100756 0.616526 0.413265 O\n0.515770 0.399244 0.812509 O\n0.796739 0.883474 0.984230 O\n0.703261 0.687491 0.086735 O\n0.086735 0.703261 0.687491 O\n0.116526 0.600756 0.913265 O\n",
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{
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{
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"structure_string": "Na2 Al2 H4 C2 O10\n1.0\n-2.828989 3.464168 5.211721\n2.828989 -3.464168 5.211721\n2.828989 3.464168 -5.211721\nNa Al H C O\n2 2 4 2 10\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.232380 0.279236 0.953144 H\n0.173908 0.720764 0.453144 H\n0.767620 0.720764 0.046856 H\n0.826092 0.279236 0.546856 H\n0.748675 0.498675 0.250000 C\n0.251325 0.501325 0.750000 C\n0.870159 0.620159 0.250000 O\n0.129841 0.379841 0.750000 O\n0.685165 0.636137 0.450972 O\n0.314835 0.363863 0.549028 O\n0.314835 0.765807 0.950972 O\n0.685165 0.234193 0.049028 O\n0.295879 0.224825 0.071053 O\n0.346228 0.775175 0.571053 O\n0.704121 0.775175 0.928947 O\n0.653772 0.224825 0.428947 O\n",
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],
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"formula_full": "Na2 Al2 H4 C2 O10",
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{
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"structure_string": "Rb2 Tm2 Be2 F12\n1.0\n5.828039 0.000000 0.000000\n0.000000 6.512868 0.000000\n0.000000 2.871576 6.529615\nRb Tm Be F\n2 2 2 12\ndirect\n0.250000 0.077029 0.790086 Rb\n0.750000 0.922971 0.209914 Rb\n0.250000 0.391321 0.178748 Tm\n0.750000 0.608679 0.821252 Tm\n0.250000 0.765635 0.464939 Be\n0.750000 0.234365 0.535061 Be\n0.467316 0.759476 0.597692 F\n0.532684 0.240524 0.402308 F\n0.967316 0.240524 0.402308 F\n0.032684 0.759476 0.597692 F\n0.250000 0.566035 0.399329 F\n0.750000 0.433965 0.600671 F\n0.499270 0.671732 0.032512 F\n0.500730 0.328268 0.967488 F\n0.999270 0.328268 0.967488 F\n0.000730 0.671732 0.032512 F\n0.250000 0.994098 0.268617 F\n0.750000 0.005902 0.731383 F\n",
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"formula_full": "Rb2 Tm2 Be2 F12",
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"updated_at": "2021-11-28T01:34:28.615000Z",
"spacegroup": 11
},
{
"id": "mp-1111652",
"created_at": "2022-09-04T14:39:26.320893Z",
"structure_string": "K2 Na1 Al1 Cl6\n1.0\n0.000000 5.085609 5.085609\n5.085609 0.000000 5.085609\n5.085609 5.085609 0.000000\nK Na Al Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Al\n0.769682 0.230318 0.230318 Cl\n0.230318 0.230318 0.769682 Cl\n0.230318 0.769682 0.769682 Cl\n0.230318 0.769682 0.230318 Cl\n0.769682 0.230318 0.769682 Cl\n0.769682 0.769682 0.230318 Cl\n",
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"elements": [
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],
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"density": 2.1517868484718665,
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"volume": 263.062471866181,
"volume_molar": 15.84199234251682,
"formula_full": "K2 Na1 Al1 Cl6",
"formula_reduced": "K2NaAlCl6",
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"energy": -39.59690018,
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"spacegroup": 225
},
{
"id": "mp-1201631",
"created_at": "2022-09-04T14:39:26.324814Z",
"structure_string": "Al2 Cu12 H36 S2 Cl2 O38\n1.0\n-4.186622 -7.251442 -0.002164\n-4.185972 7.251067 0.001082\n-0.004746 -0.008220 -14.463182\nAl Cu H S Cl O\n2 12 36 2 2 38\ndirect\n0.333346 0.666681 0.501417 Al\n0.666665 0.333319 0.001417 Al\n0.759583 0.960483 0.499440 Cu\n0.200861 0.240384 0.499341 Cu\n0.039495 0.799147 0.499373 Cu\n0.799100 0.039517 0.999440 Cu\n0.960477 0.759616 0.999341 Cu\n0.240348 0.200853 0.999373 Cu\n0.466926 0.096547 0.481017 Cu\n0.629650 0.533057 0.480971 Cu\n0.903684 0.370421 0.481113 Cu\n0.370379 0.903453 0.981017 Cu\n0.096593 0.466943 0.980971 Cu\n0.533263 0.629579 0.981113 Cu\n0.206027 0.773101 0.243524 H\n0.567140 0.794061 0.243547 H\n0.226993 0.433260 0.243641 H\n0.432926 0.226899 0.743524 H\n0.773079 0.205939 0.743547 H\n0.793733 0.566740 0.743641 H\n0.996211 0.632666 0.243539 H\n0.636595 0.003890 0.243508 H\n0.366904 0.363276 0.243327 H\n0.363545 0.367334 0.743539 H\n0.632706 0.996110 0.743508 H\n0.003628 0.636724 0.743327 H\n0.204060 0.037677 0.368054 H\n0.833888 0.796116 0.368113 H\n0.962397 0.166243 0.368132 H\n0.166382 0.962323 0.868054 H\n0.037772 0.203884 0.868113 H\n0.796155 0.833757 0.868132 H\n0.460601 0.879615 0.358504 H\n0.419400 0.539527 0.358456 H\n0.120490 0.580774 0.358442 H\n0.580986 0.120385 0.858504 H\n0.879873 0.460473 0.858456 H\n0.539717 0.419226 0.858442 H\n0.850651 0.530718 0.612171 H\n0.679686 0.149056 0.612217 H\n0.469118 0.320132 0.612122 H\n0.319932 0.469282 0.112171 H\n0.530629 0.850944 0.112217 H\n0.148985 0.679868 0.112122 H\n0.576082 0.752175 0.635626 H\n0.175730 0.423485 0.635593 H\n0.247457 0.824388 0.635551 H\n0.823907 0.247825 0.135626 H\n0.752244 0.576515 0.135593 H\n0.423069 0.175612 0.135551 H\n0.999983 0.999932 0.718127 S\n0.000051 0.000068 0.218127 S\n0.667042 0.333383 0.336562 Cl\n0.333658 0.666617 0.836562 Cl\n0.116667 0.642813 0.232538 O\n0.526262 0.883425 0.232598 O\n0.357149 0.473862 0.232549 O\n0.473855 0.357187 0.732538 O\n0.642838 0.116575 0.732598 O\n0.883287 0.526138 0.732549 O\n0.215958 0.036126 0.437218 O\n0.820338 0.784144 0.437290 O\n0.963951 0.179714 0.437311 O\n0.179832 0.963874 0.937218 O\n0.036194 0.215856 0.937290 O\n0.784237 0.820286 0.937311 O\n0.468263 0.883424 0.426256 O\n0.415396 0.531876 0.426207 O\n0.116781 0.584754 0.426245 O\n0.584839 0.116576 0.926256 O\n0.883520 0.468124 0.926207 O\n0.532027 0.415246 0.926245 O\n0.848068 0.548167 0.544442 O\n0.699958 0.151888 0.544479 O\n0.451708 0.299976 0.544432 O\n0.299901 0.451833 0.044442 O\n0.548070 0.848112 0.044479 O\n0.151732 0.700024 0.044432 O\n0.051221 0.188804 0.752718 O\n0.137690 0.948736 0.752550 O\n0.811176 0.862257 0.752765 O\n0.862417 0.811196 0.252718 O\n0.188954 0.051264 0.252550 O\n0.948919 0.137743 0.252765 O\n0.558056 0.753207 0.568989 O\n0.194896 0.441758 0.568969 O\n0.246559 0.804935 0.568959 O\n0.804849 0.246793 0.068989 O\n0.753138 0.558242 0.068969 O\n0.441624 0.195065 0.068959 O\n0.999915 0.999965 0.615159 O\n0.999950 0.000035 0.115159 O\n",
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"elements": [
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],
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"formula_full": "Al2 Cu12 H36 S2 Cl2 O38",
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"updated_at": "2021-11-28T01:34:38.267000Z",
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}
]
}