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{
"id": "mp-768842",
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"structure_string": "Li24 Mn5 Cr7 O36\n1.0\n5.036766 0.000000 0.000000\n-0.868610 9.715832 0.000000\n-2.420200 -1.804266 12.911725\nLi Mn Cr O\n24 5 7 36\ndirect\n0.166680 0.999585 0.833222 Li\n0.047617 0.001192 0.613983 Li\n0.002091 0.750322 0.251268 Li\n0.332924 0.750136 0.915103 Li\n0.047075 0.498670 0.113049 Li\n0.380053 0.499328 0.780452 Li\n0.165389 0.500793 0.332557 Li\n0.495861 0.499576 0.998589 Li\n0.279678 0.500354 0.553660 Li\n0.333620 0.250505 0.416055 Li\n0.499534 0.999934 0.499817 Li\n0.281355 0.000777 0.052358 Li\n0.619411 0.000206 0.721512 Li\n0.383367 0.999567 0.280622 Li\n0.719295 0.999124 0.945952 Li\n0.670011 0.749683 0.583789 Li\n0.719526 0.499196 0.445708 Li\n0.835938 0.499498 0.667318 Li\n0.620465 0.500847 0.221839 Li\n0.952002 0.501120 0.887182 Li\n0.670684 0.249602 0.083750 Li\n0.832254 0.001349 0.166629 Li\n0.000737 0.249916 0.749883 Li\n0.949967 0.000142 0.386463 Li\n0.110820 0.249613 0.972166 Mn\n0.110038 0.749884 0.471760 Mn\n0.778852 0.751139 0.806937 Mn\n0.780172 0.251792 0.306734 Mn\n0.887057 0.249102 0.527510 Mn\n0.228510 0.749821 0.693208 Cr\n0.229871 0.249580 0.194120 Cr\n0.436894 0.248077 0.636772 Cr\n0.562407 0.251661 0.861867 Cr\n0.438828 0.747875 0.135829 Cr\n0.561333 0.751086 0.361446 Cr\n0.889180 0.749777 0.030952 Cr\n0.000504 0.860778 0.928420 O\n0.067320 0.636143 0.784762 O\n0.003216 0.361452 0.428645 O\n0.138575 0.361833 0.641840 O\n0.260613 0.364806 0.881892 O\n0.330454 0.861752 0.595489 O\n0.067296 0.136603 0.284009 O\n0.187848 0.138391 0.523282 O\n0.400552 0.136894 0.950541 O\n0.135358 0.862507 0.140482 O\n0.260472 0.865454 0.381438 O\n0.483612 0.863056 0.811523 O\n0.337094 0.136820 0.736079 O\n0.196691 0.636943 0.025430 O\n0.400828 0.637001 0.450614 O\n0.518737 0.638585 0.691513 O\n0.334547 0.637299 0.237099 O\n0.666382 0.638300 0.904820 O\n0.329201 0.361560 0.096101 O\n0.660126 0.362285 0.762976 O\n0.483272 0.362634 0.311426 O\n0.599162 0.363219 0.549931 O\n0.812904 0.361951 0.977217 O\n0.662193 0.861902 0.262765 O\n0.522430 0.138774 0.191841 O\n0.739710 0.134443 0.617544 O\n0.858681 0.138924 0.857556 O\n0.592713 0.865312 0.051439 O\n0.812270 0.861684 0.476821 O\n0.932032 0.863466 0.715268 O\n0.664862 0.138224 0.404726 O\n0.739169 0.633785 0.115848 O\n0.858956 0.638658 0.356943 O\n0.995850 0.636882 0.568818 O\n0.929996 0.364231 0.215332 O\n0.996880 0.136617 0.069506 O\n",
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],
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"density_atomic": 0.11395055831517051,
"volume": 631.8529813680998,
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"formula_full": "Li24 Mn5 Cr7 O36",
"formula_reduced": "Li24Mn5Cr7O36",
"formula_anonymous": "A5B7C24D36",
"energy": -497.15923633,
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"updated_at": "2021-11-28T01:37:42.489000Z",
"spacegroup": 1
},
{
"id": "mp-1213463",
"created_at": "2022-09-04T14:46:36.597336Z",
"structure_string": "K1 Y3 O6\n1.0\n-5.350651 -9.267600 0.000000\n-4.020547 8.499664 0.000000\n0.000000 0.000000 -45.328639\nK Y O\n1 3 6\ndirect\n-0.000000 0.000000 -0.000000 K\n-0.000000 0.000000 0.500000 Y\n0.500000 0.500000 -0.000000 Y\n-0.000000 0.500000 -0.000000 Y\n-0.000000 0.000000 0.769508 O\n-0.000000 0.000000 0.230492 O\n0.704423 0.718899 0.000000 O\n0.295577 0.281101 0.000000 O\n0.985524 0.281101 -0.000000 O\n0.014476 0.718899 0.000000 O\n",
"nsites": 10,
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],
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"density_atomic": 0.0026663314107420776,
"volume": 3750.4715129230162,
"volume_molar": 225.85867367192563,
"formula_full": "K1 Y3 O6",
"formula_reduced": "KY3O6",
"formula_anonymous": "AB3C6",
"energy": -51.18802172000001,
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"updated_at": "2021-11-28T01:37:37.212000Z",
"spacegroup": 65
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{
"id": "mp-1019611",
"created_at": "2022-09-04T14:46:36.597797Z",
"structure_string": "Cs4 Na4 Sr2 B36 O60\n1.0\n8.654956 0.000000 0.000000\n0.000000 8.599573 0.000000\n0.000000 0.854734 17.440870\nCs Na Sr B O\n4 4 2 36 60\ndirect\n0.460613 0.501402 0.804629 Cs\n0.960613 0.498598 0.695371 Cs\n0.539387 0.498598 0.195371 Cs\n0.039387 0.501402 0.304629 Cs\n0.261062 0.225737 0.618513 Na\n0.761062 0.774263 0.881487 Na\n0.738938 0.774263 0.381487 Na\n0.238938 0.225737 0.118513 Na\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.650971 0.171513 0.917736 B\n0.150971 0.828487 0.582264 B\n0.349029 0.828487 0.082264 B\n0.849029 0.171513 0.417736 B\n0.621012 0.177668 0.057870 B\n0.121012 0.822332 0.442130 B\n0.378988 0.822332 0.942130 B\n0.878988 0.177668 0.557870 B\n0.396631 0.222697 0.974508 B\n0.896631 0.777303 0.525492 B\n0.603369 0.777303 0.025492 B\n0.103369 0.222697 0.474508 B\n0.142052 0.330269 0.914588 B\n0.642052 0.669731 0.585412 B\n0.857948 0.669731 0.085412 B\n0.357948 0.330269 0.414588 B\n0.860815 0.375595 0.907579 B\n0.360815 0.624405 0.592421 B\n0.139185 0.624405 0.092421 B\n0.639185 0.375595 0.407579 B\n0.039781 0.596163 0.895258 B\n0.539781 0.403837 0.604742 B\n0.960219 0.403837 0.104742 B\n0.460219 0.596163 0.395258 B\n0.190246 0.953702 0.711048 B\n0.690246 0.046298 0.788952 B\n0.809754 0.046298 0.288952 B\n0.309754 0.953702 0.211048 B\n0.165797 0.851021 0.844259 B\n0.665797 0.148979 0.655741 B\n0.834203 0.148979 0.155741 B\n0.334203 0.851021 0.344259 B\n0.172954 0.134380 0.814604 B\n0.672954 0.865620 0.685396 B\n0.827046 0.865620 0.185396 B\n0.327046 0.134380 0.314604 B\n0.713962 0.328274 0.898070 O\n0.213962 0.671726 0.601930 O\n0.286038 0.671726 0.101930 O\n0.786038 0.328274 0.398070 O\n0.707169 0.052286 0.866801 O\n0.207169 0.947714 0.633199 O\n0.292831 0.947714 0.133199 O\n0.792831 0.052286 0.366801 O\n0.701765 0.121564 0.997005 O\n0.201765 0.878436 0.502995 O\n0.298235 0.878436 0.002995 O\n0.798235 0.121564 0.497005 O\n0.480672 0.187238 0.912124 O\n0.980672 0.812762 0.587876 O\n0.519328 0.812762 0.087876 O\n0.019328 0.187238 0.412124 O\n0.677769 0.189988 0.129619 O\n0.177769 0.810012 0.370381 O\n0.322231 0.810012 0.870381 O\n0.822231 0.189988 0.629619 O\n0.468002 0.230575 0.046612 O\n0.968002 0.769425 0.453388 O\n0.531998 0.769425 0.953388 O\n0.031998 0.230575 0.546612 O\n0.240186 0.253485 0.974454 O\n0.740186 0.746515 0.525546 O\n0.759814 0.746515 0.025546 O\n0.259814 0.253485 0.474454 O\n0.980664 0.283013 0.934262 O\n0.480664 0.716987 0.565738 O\n0.019336 0.716987 0.065738 O\n0.519336 0.283013 0.434262 O\n0.161515 0.501823 0.913843 O\n0.661515 0.498177 0.586157 O\n0.838485 0.498177 0.086157 O\n0.338485 0.501823 0.413843 O\n0.177540 0.284932 0.835472 O\n0.677540 0.715068 0.664528 O\n0.822460 0.715068 0.164528 O\n0.322460 0.284932 0.335472 O\n0.891488 0.532144 0.884946 O\n0.391488 0.467856 0.615054 O\n0.108512 0.467856 0.115054 O\n0.608512 0.532144 0.384946 O\n0.043706 0.754936 0.883065 O\n0.543706 0.245064 0.616935 O\n0.956294 0.245064 0.116935 O\n0.456294 0.754936 0.383065 O\n0.209564 0.105342 0.738442 O\n0.709564 0.894658 0.761558 O\n0.790436 0.894658 0.261558 O\n0.290436 0.105342 0.238442 O\n0.159483 0.830848 0.760678 O\n0.659483 0.169152 0.739322 O\n0.840517 0.169152 0.239322 O\n0.340517 0.830848 0.260678 O\n0.128319 0.013335 0.863719 O\n0.628319 0.986665 0.636281 O\n0.871681 0.986665 0.136281 O\n0.371681 0.013335 0.363719 O\n",
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"volume": 1298.105221450825,
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"formula_full": "Cs4 Na4 Sr2 B36 O60",
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{
"id": "mp-1223715",
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"structure_string": "K6 Nd6 Br20\n1.0\n13.608678 0.000000 0.000000\n0.000000 8.344117 0.000000\n0.000000 0.526230 9.153205\nK Nd Br\n6 6 20\ndirect\n0.831993 0.300424 0.749429 K\n0.331993 0.699576 0.250571 K\n0.822121 0.294527 0.245862 K\n0.322121 0.705473 0.754138 K\n0.172944 0.208591 0.757131 K\n0.672944 0.791409 0.242869 K\n0.003957 0.689211 0.997424 Nd\n0.503957 0.310789 0.002576 Nd\n0.005374 0.836280 0.485841 Nd\n0.505374 0.163720 0.514159 Nd\n0.172661 0.195453 0.261280 Nd\n0.672661 0.804547 0.738720 Nd\n0.088136 0.582692 0.294901 Br\n0.588136 0.417308 0.705099 Br\n0.901063 0.915223 0.772162 Br\n0.401063 0.084777 0.227838 Br\n0.903044 0.907931 0.200170 Br\n0.403044 0.092069 0.799830 Br\n0.085188 0.587274 0.713526 Br\n0.585188 0.412726 0.286474 Br\n0.172008 0.927260 0.033263 Br\n0.672008 0.072740 0.966737 Br\n0.811348 0.629108 0.521044 Br\n0.311348 0.370892 0.478956 Br\n0.507844 0.800943 0.516937 Br\n0.007844 0.199057 0.483063 Br\n0.515843 0.689010 0.970045 Br\n0.015843 0.310990 0.029955 Br\n0.289032 0.417607 0.023559 Br\n0.789032 0.582393 0.976441 Br\n0.717444 0.067834 0.505918 Br\n0.217444 0.932166 0.494082 Br\n",
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],
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"formula_full": "K6 Nd6 Br20",
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{
"id": "mp-778765",
"created_at": "2022-09-04T14:46:36.600449Z",
"structure_string": "Mn7 Sn1 P12 O48\n1.0\n8.529227 0.000000 0.000000\n0.002019 8.532234 0.000000\n0.009544 0.001290 11.891416\nMn Sn P O\n7 1 12 48\ndirect\n0.250166 0.964642 0.616080 Mn\n0.249976 0.535375 0.382113 Mn\n0.249767 0.035439 0.117088 Mn\n0.249351 0.465596 0.882846 Mn\n0.750624 0.535787 0.117801 Mn\n0.750527 0.963606 0.883195 Mn\n0.749799 0.035353 0.381713 Mn\n0.749070 0.464680 0.621787 Sn\n0.042621 0.247225 0.497215 P\n0.464094 0.750045 0.000155 P\n0.536526 0.249925 0.999478 P\n0.966373 0.755534 0.497960 P\n0.107408 0.391547 0.145217 P\n0.107215 0.108983 0.855000 P\n0.385349 0.610911 0.646015 P\n0.393191 0.891559 0.354331 P\n0.606425 0.099316 0.647118 P\n0.603318 0.389585 0.349562 P\n0.896191 0.609637 0.860677 P\n0.892519 0.891721 0.145544 P\n0.060996 0.643113 0.422913 O\n0.062649 0.865361 0.572787 O\n0.073713 0.901850 0.157987 O\n0.077311 0.604046 0.847200 O\n0.153190 0.156604 0.577089 O\n0.151012 0.338382 0.415544 O\n0.160516 0.437985 0.027370 O\n0.159755 0.061292 0.972915 O\n0.153135 0.222287 0.175512 O\n0.152282 0.278359 0.824959 O\n0.177391 0.513661 0.228074 O\n0.177208 0.988961 0.770918 O\n0.321038 0.011933 0.271441 O\n0.313744 0.488589 0.727811 O\n0.335336 0.778618 0.675790 O\n0.347573 0.722343 0.324153 O\n0.337737 0.561117 0.527025 O\n0.341985 0.937920 0.472817 O\n0.353645 0.841108 0.080473 O\n0.355834 0.658342 0.919207 O\n0.425367 0.089903 0.658843 O\n0.422462 0.401500 0.335187 O\n0.440414 0.141270 0.076293 O\n0.440266 0.358327 0.923017 O\n0.559921 0.640981 0.076447 O\n0.559998 0.859468 0.924226 O\n0.564941 0.608843 0.660902 O\n0.574566 0.901312 0.341746 O\n0.647029 0.341500 0.079131 O\n0.646120 0.157568 0.919274 O\n0.660781 0.060447 0.527595 O\n0.654971 0.439727 0.466183 O\n0.650732 0.220136 0.321406 O\n0.647651 0.266627 0.682371 O\n0.675747 0.510603 0.267693 O\n0.677771 0.976970 0.728870 O\n0.820480 0.013590 0.227465 O\n0.823224 0.485330 0.783530 O\n0.845648 0.723296 0.177442 O\n0.848404 0.777427 0.827273 O\n0.844880 0.568696 0.979919 O\n0.840136 0.938823 0.027508 O\n0.858511 0.669472 0.580785 O\n0.858261 0.844657 0.415155 O\n0.925721 0.097504 0.841532 O\n0.926204 0.401846 0.159074 O\n0.942016 0.140756 0.422291 O\n0.951218 0.355087 0.575962 O\n",
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{
"id": "mp-1220667",
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"structure_string": "Nb3 Al1 Fe8\n1.0\n-2.371496 -4.104626 0.001240\n-4.742992 0.000000 0.000000\n0.000000 0.002313 -7.892963\nNb Al Fe\n3 1 8\ndirect\n0.666724 0.666638 0.440265 Nb\n0.666733 0.666633 0.068389 Nb\n0.333538 0.333231 0.922899 Nb\n0.333601 0.333200 0.560394 Al\n0.999846 0.000077 0.502367 Fe\n0.999751 0.000125 0.006772 Fe\n0.831023 0.338045 0.747997 Fe\n0.338011 0.830995 0.748062 Fe\n0.831023 0.830932 0.747997 Fe\n0.169827 0.660235 0.251601 Fe\n0.660097 0.169952 0.251657 Fe\n0.169827 0.169938 0.251601 Fe\n",
"nsites": 12,
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],
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"volume": 153.66183403469321,
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"formula_full": "Nb3 Al1 Fe8",
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{
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