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{
"id": "mp-631517",
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{
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{
"id": "mp-1847727",
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"structure_string": "Sb20 S12 O20\n1.0\n5.739531 0.007486 1.040161\n2.104936 12.511472 4.902311\n-0.025501 0.433311 16.765567\nSb S O\n20 12 20\ndirect\n0.031389 0.820164 0.085973 Sb\n0.939856 0.679454 0.414144 Sb\n0.966358 0.179670 0.913832 Sb\n0.061030 0.321424 0.586263 Sb\n0.521546 0.023944 0.085347 Sb\n0.633227 0.476907 0.414094 Sb\n0.479099 0.976202 0.914688 Sb\n0.371739 0.523922 0.585491 Sb\n0.206485 0.563010 0.258610 Sb\n0.025505 0.936640 0.241523 Sb\n0.796719 0.436821 0.742080 Sb\n0.974644 0.063727 0.758102 Sb\n0.469603 0.873894 0.455771 Sb\n0.793399 0.627775 0.044420 Sb\n0.529937 0.127811 0.543681 Sb\n0.202040 0.372530 0.955174 Sb\n0.689846 0.330770 0.132884 Sb\n0.153632 0.170584 0.367194 Sb\n0.306729 0.669353 0.866854 Sb\n0.844266 0.830662 0.633576 Sb\n0.232936 0.560731 0.024520 S\n0.823375 0.939090 0.475729 S\n0.762543 0.438505 0.975321 S\n0.178804 0.061051 0.524836 S\n0.412555 0.032120 0.314668 S\n0.757017 0.469414 0.185288 S\n0.590531 0.970169 0.685877 S\n0.240329 0.530849 0.814067 S\n0.428326 0.281544 0.365698 S\n0.072459 0.218356 0.137243 S\n0.566031 0.721839 0.635515 S\n0.925366 0.782242 0.862744 S\n0.641475 0.568095 0.482741 O\n0.693706 0.933135 0.016427 O\n0.361239 0.433323 0.516468 O\n0.308833 0.067610 0.983232 O\n0.647772 0.791389 0.385349 O\n0.821549 0.709641 0.115020 O\n0.352447 0.209371 0.615388 O\n0.175019 0.291351 0.884124 O\n0.396186 0.577322 0.338946 O\n0.312099 0.922543 0.161175 O\n0.610809 0.423823 0.659808 O\n0.689332 0.077299 0.839158 O\n0.243490 0.704128 0.171294 O\n0.119516 0.794748 0.327397 O\n0.758077 0.294744 0.827253 O\n0.882226 0.205712 0.672655 O\n0.846915 0.897641 0.166603 O\n0.911927 0.602628 0.333446 O\n0.152486 0.102041 0.833616 O\n0.090233 0.396746 0.667348 O\n",
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"formula_full": "Sb20 S12 O20",
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{
"id": "mp-1027162",
"created_at": "2022-09-04T14:46:36.489990Z",
"structure_string": "Ce1 Mg14 B1\n1.0\n6.690220 0.425358 0.000000\n-2.976739 5.155863 0.000000\n0.000000 0.000000 10.277021\nCe Mg B\n1 14 1\ndirect\n0.111834 0.305916 0.125000 Ce\n0.155001 0.327500 0.625000 Mg\n0.134862 0.817430 0.625000 Mg\n0.588677 0.280906 0.125000 Mg\n0.648908 0.327010 0.625000 Mg\n0.588677 0.807769 0.125000 Mg\n0.648908 0.821897 0.625000 Mg\n0.345751 0.173561 0.377120 Mg\n0.345751 0.173561 0.872880 Mg\n0.345751 0.672191 0.377120 Mg\n0.345751 0.672191 0.872880 Mg\n0.827578 0.163790 0.384745 Mg\n0.827578 0.163790 0.865255 Mg\n0.920680 0.710341 0.290597 Mg\n0.920680 0.710341 0.959403 Mg\n0.243613 0.871806 0.125000 B\n",
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"density": 2.219420502017887,
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"volume": 367.5066564245635,
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"formula_full": "Ce1 Mg14 B1",
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"energy": -32.67099961,
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{
"id": "mp-1196537",
"created_at": "2022-09-04T14:46:36.353725Z",
"structure_string": "Fe4 As8 H72 C24 I12\n1.0\n11.215951 0.000000 0.000000\n0.000000 12.174560 0.000000\n0.000000 0.000000 15.898538\nFe As H C I\n4 8 72 24 12\ndirect\n0.301116 0.250000 0.027830 Fe\n0.801116 0.250000 0.472170 Fe\n0.698884 0.750000 0.972170 Fe\n0.198884 0.750000 0.527830 Fe\n0.120423 0.250000 0.916982 As\n0.620423 0.250000 0.583018 As\n0.879577 0.750000 0.083018 As\n0.379577 0.750000 0.416982 As\n0.482178 0.250000 0.135141 As\n0.982178 0.250000 0.364859 As\n0.517822 0.750000 0.864859 As\n0.017822 0.750000 0.635141 As\n0.123634 0.048884 0.879413 H\n0.623634 0.451116 0.620587 H\n0.876366 0.548884 0.120587 H\n0.376366 0.951116 0.379413 H\n0.876366 0.951116 0.120587 H\n0.376366 0.548884 0.379413 H\n0.123634 0.451116 0.879413 H\n0.623634 0.048884 0.620587 H\n0.040631 0.121666 0.800366 H\n0.540631 0.378334 0.699634 H\n0.959369 0.621666 0.199634 H\n0.459369 0.878334 0.300366 H\n0.959369 0.878334 0.199634 H\n0.459369 0.621666 0.300366 H\n0.040631 0.378334 0.800366 H\n0.540631 0.121666 0.699634 H\n0.200711 0.126844 0.801471 H\n0.700711 0.373156 0.698529 H\n0.799289 0.626844 0.198529 H\n0.299289 0.873156 0.301471 H\n0.799289 0.873156 0.198529 H\n0.299289 0.626844 0.301471 H\n0.200711 0.373156 0.801471 H\n0.700711 0.126844 0.698529 H\n0.945460 0.176506 0.999834 H\n0.445460 0.323494 0.500166 H\n0.054540 0.676506 0.000166 H\n0.554540 0.823494 0.499834 H\n0.054540 0.823494 0.000166 H\n0.554540 0.676506 0.499834 H\n0.945460 0.323494 0.999834 H\n0.445460 0.176506 0.500166 H\n0.888158 0.250000 0.911053 H\n0.388158 0.250000 0.588947 H\n0.111842 0.750000 0.088947 H\n0.611842 0.750000 0.411053 H\n0.538925 0.048479 0.130476 H\n0.038925 0.451521 0.369524 H\n0.461075 0.548479 0.869524 H\n0.961075 0.951521 0.630476 H\n0.461075 0.951521 0.869524 H\n0.961075 0.548479 0.630476 H\n0.538925 0.451521 0.130476 H\n0.038925 0.048479 0.369524 H\n0.636589 0.128034 0.066524 H\n0.136589 0.371966 0.433476 H\n0.363411 0.628034 0.933476 H\n0.863411 0.871966 0.566524 H\n0.363411 0.871966 0.933476 H\n0.863411 0.628034 0.566524 H\n0.636589 0.371966 0.066524 H\n0.136589 0.128034 0.433476 H\n0.656725 0.125641 0.178933 H\n0.156725 0.374359 0.321067 H\n0.343275 0.625641 0.821067 H\n0.843275 0.874359 0.678933 H\n0.343275 0.874359 0.821067 H\n0.843275 0.625641 0.678933 H\n0.656725 0.374359 0.178933 H\n0.156725 0.125641 0.321067 H\n0.383198 0.176510 0.266171 H\n0.883198 0.323490 0.233829 H\n0.616802 0.676510 0.733829 H\n0.116802 0.823490 0.766171 H\n0.616802 0.823490 0.733829 H\n0.116802 0.676510 0.766171 H\n0.383198 0.323490 0.266171 H\n0.883198 0.176510 0.233829 H\n0.515545 0.250000 0.296008 H\n0.015545 0.250000 0.203992 H\n0.484455 0.750000 0.703992 H\n0.984455 0.750000 0.796008 H\n0.120251 0.122785 0.840491 C\n0.620251 0.377215 0.659509 C\n0.879749 0.622785 0.159509 C\n0.379749 0.877215 0.340491 C\n0.879749 0.877215 0.159509 C\n0.379749 0.622785 0.340491 C\n0.120251 0.377215 0.840491 C\n0.620251 0.122785 0.659509 C\n0.955590 0.250000 0.960954 C\n0.455590 0.250000 0.539046 C\n0.044410 0.750000 0.039046 C\n0.544410 0.750000 0.460954 C\n0.591443 0.123929 0.127529 C\n0.091443 0.376071 0.372471 C\n0.408557 0.623929 0.872471 C\n0.908557 0.876071 0.627529 C\n0.408557 0.876071 0.872471 C\n0.908557 0.623929 0.627529 C\n0.591443 0.376071 0.127529 C\n0.091443 0.123929 0.372471 C\n0.436907 0.250000 0.254826 C\n0.936907 0.250000 0.245174 C\n0.563093 0.750000 0.745174 C\n0.063093 0.750000 0.754826 C\n0.226441 0.068053 0.092483 I\n0.726441 0.431947 0.407517 I\n0.773559 0.568053 0.907517 I\n0.273559 0.931947 0.592483 I\n0.773559 0.931947 0.907517 I\n0.273559 0.568053 0.592483 I\n0.226441 0.431947 0.092483 I\n0.726441 0.068053 0.407517 I\n0.449887 0.250000 0.904119 I\n0.949887 0.250000 0.595881 I\n0.550113 0.750000 0.095881 I\n0.050113 0.750000 0.404119 I\n",
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"formula_full": "Fe4 As8 H72 C24 I12",
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{
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"structure_string": "Na4 Fe4 O8\n1.0\n-4.580839 2.644749 -0.000030\n-3.059191 -5.298675 0.000000\n-1.526920 0.881567 5.405163\nNa Fe O\n4 4 8\ndirect\n0.500000 0.499999 0.500000 Na\n0.000000 0.750001 0.500000 Na\n0.500000 0.999998 0.500000 Na\n0.000000 0.250002 0.500000 Na\n0.000001 0.500111 0.000000 Fe\n0.499999 0.749889 0.000001 Fe\n0.999999 0.000101 0.000000 Fe\n0.500000 0.249898 0.000000 Fe\n0.766361 0.250111 0.200890 O\n0.266357 0.499894 0.200890 O\n0.766357 0.750106 0.200890 O\n0.266361 0.999889 0.200890 O\n0.233643 0.750106 0.799110 O\n0.733639 0.999889 0.799110 O\n0.233639 0.250111 0.799110 O\n0.733643 0.499894 0.799110 O\n",
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{
"id": "mp-1202638",
"created_at": "2022-09-04T14:46:36.364336Z",
"structure_string": "Ca1 H24 C6 Br2 O6\n1.0\n-0.000001 -0.000004 -7.295206\n-4.302978 -7.453047 -0.000005\n-4.303065 7.453097 0.000004\nCa H C Br O\n1 24 6 2 6\ndirect\n0.500000 0.000000 0.000000 Ca\n0.323454 0.116749 0.362695 H\n0.323451 0.637311 0.754056 H\n0.323457 0.245951 0.883255 H\n0.676546 0.883251 0.637305 H\n0.676549 0.362689 0.245944 H\n0.676543 0.754049 0.116745 H\n0.308179 0.806363 0.292588 H\n0.308181 0.707413 0.513775 H\n0.308180 0.486226 0.193638 H\n0.691821 0.193637 0.707412 H\n0.691819 0.292587 0.486225 H\n0.691820 0.513774 0.806362 H\n0.094202 0.917621 0.311617 H\n0.094204 0.688383 0.606004 H\n0.094201 0.393998 0.082380 H\n0.905798 0.082379 0.688383 H\n0.905796 0.311617 0.393996 H\n0.905799 0.606002 0.917620 H\n0.189634 0.771053 0.095951 H\n0.189633 0.904054 0.675103 H\n0.189635 0.324896 0.228945 H\n0.810366 0.228947 0.904049 H\n0.810367 0.095946 0.324897 H\n0.810365 0.675104 0.771055 H\n0.222076 0.869643 0.235640 C\n0.222075 0.764360 0.634005 C\n0.222076 0.365996 0.130356 C\n0.777924 0.130357 0.764360 C\n0.777925 0.235640 0.365995 C\n0.777924 0.634004 0.869644 C\n0.283008 0.333334 0.666667 Br\n0.716992 0.666666 0.333333 Br\n0.319719 0.016755 0.236709 O\n0.319719 0.763293 0.780045 O\n0.319718 0.219955 0.983245 O\n0.680281 0.983245 0.763291 O\n0.680281 0.236707 0.219955 O\n0.680282 0.780045 0.016755 O\n",
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{
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