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{
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{
"id": "mp-1040385",
"created_at": "2022-09-04T14:43:12.227711Z",
"structure_string": "K1 Na1 Mg30 O31\n1.0\n8.618099 0.000000 0.000000\n0.000000 8.652515 0.000000\n0.000000 0.000000 8.629753\nK Na Mg O\n1 1 30 31\ndirect\n0.995448 0.000000 -0.000000 K\n0.997075 0.500000 0.500000 Na\n0.979169 0.000000 0.500000 Mg\n0.998528 0.500000 -0.000000 Mg\n0.499874 0.000000 -0.000000 Mg\n0.519725 0.000000 0.500000 Mg\n0.501124 0.500000 -0.000000 Mg\n0.501027 0.500000 0.500000 Mg\n0.001633 0.253693 0.252407 Mg\n0.001633 0.253693 0.747593 Mg\n0.001633 0.746307 0.252407 Mg\n0.001633 0.746307 0.747593 Mg\n0.499093 0.250446 0.250559 Mg\n0.499093 0.250446 0.749441 Mg\n0.499093 0.749554 0.250559 Mg\n0.499093 0.749554 0.749441 Mg\n0.249245 0.000000 0.228798 Mg\n0.249245 0.000000 0.771202 Mg\n0.248316 0.500000 0.247171 Mg\n0.248316 0.500000 0.752829 Mg\n0.748619 0.000000 0.248278 Mg\n0.748619 0.000000 0.751722 Mg\n0.752275 0.500000 0.249892 Mg\n0.752275 0.500000 0.750108 Mg\n0.250073 0.256234 -0.000000 Mg\n0.245633 0.273279 0.500000 Mg\n0.250073 0.743766 -0.000000 Mg\n0.245633 0.726721 0.500000 Mg\n0.749344 0.253567 -0.000000 Mg\n0.753287 0.254904 0.500000 Mg\n0.749344 0.746433 -0.000000 Mg\n0.753287 0.745096 0.500000 Mg\n0.273095 0.000000 -0.000000 O\n0.257593 0.500000 -0.000000 O\n0.264375 0.500000 0.500000 O\n0.724097 0.000000 -0.000000 O\n0.747530 0.000000 0.500000 O\n0.743434 0.500000 -0.000000 O\n0.735050 0.500000 0.500000 O\n0.251081 0.246011 0.254391 O\n0.251081 0.246011 0.745609 O\n0.251081 0.753989 0.254391 O\n0.251081 0.753989 0.745609 O\n0.750048 0.247231 0.251583 O\n0.750048 0.247231 0.748417 O\n0.750048 0.752769 0.251583 O\n0.750048 0.752769 0.748417 O\n0.013566 0.000000 0.275921 O\n0.013566 0.000000 0.724079 O\n0.001567 0.500000 0.241436 O\n0.001567 0.500000 0.758564 O\n0.492250 0.000000 0.260792 O\n0.492250 0.000000 0.739208 O\n0.499120 0.500000 0.250643 O\n0.499120 0.500000 0.749357 O\n0.002190 0.271677 -0.000000 O\n0.006089 0.237635 0.500000 O\n0.002190 0.728323 -0.000000 O\n0.006089 0.762365 0.500000 O\n0.498545 0.252227 -0.000000 O\n0.492601 0.241985 0.500000 O\n0.498545 0.747773 -0.000000 O\n0.492601 0.758015 0.500000 O\n",
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"elements": [
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"Na",
"Mg",
"O"
],
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"density_atomic": 0.09790127421595494,
"volume": 643.5054140463159,
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"formula_full": "K1 Na1 Mg30 O31",
"formula_reduced": "KNaMg30O31",
"formula_anonymous": "ABC30D31",
"energy": -385.631923,
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"updated_at": "2021-11-28T01:35:59.444000Z",
"spacegroup": 25
},
{
"id": "mp-31907",
"created_at": "2022-09-04T14:43:43.774075Z",
"structure_string": "Mn4 Re8 O32\n1.0\n5.961656 0.000568 0.000103\n2.980564 -5.162575 13.154547\n-0.000981 -10.324305 0.000555\nMn Re O\n4 8 32\ndirect\n0.500002 0.000001 0.499999 Mn\n0.250001 0.499999 0.250002 Mn\n0.749997 0.500000 0.749998 Mn\n0.000000 0.000000 0.000000 Mn\n0.681145 0.637644 0.347876 Re\n0.431159 0.137630 0.097847 Re\n0.181157 0.637631 0.847853 Re\n0.931155 0.137643 0.597884 Re\n0.068851 0.862362 0.402119 Re\n0.818848 0.362362 0.152116 Re\n0.568849 0.862361 0.902150 Re\n0.318844 0.362360 0.652156 Re\n0.134724 0.730570 0.468027 O\n0.884723 0.230571 0.218019 O\n0.634722 0.730574 0.968030 O\n0.384721 0.230572 0.718036 O\n0.615275 0.769433 0.281972 O\n0.365280 0.269427 0.031965 O\n0.115281 0.769427 0.781971 O\n0.865279 0.269430 0.531982 O\n0.286433 0.906440 0.462264 O\n0.036428 0.406441 0.212262 O\n0.786446 0.906449 0.962277 O\n0.536441 0.406447 0.712280 O\n0.699829 0.593532 0.530841 O\n0.449829 0.093541 0.280792 O\n0.199828 0.593539 0.030803 O\n0.949833 0.093530 0.780851 O\n0.946205 0.593562 0.291200 O\n0.696241 0.093553 0.041180 O\n0.446238 0.593550 0.791185 O\n0.196214 0.093559 0.541200 O\n0.803795 0.906439 0.458800 O\n0.553792 0.406441 0.208799 O\n0.303767 0.906449 0.958814 O\n0.053762 0.406448 0.708819 O\n0.050172 0.906470 0.219156 O\n0.800171 0.406469 0.969153 O\n0.550175 0.906462 0.719197 O\n0.300174 0.406461 0.469206 O\n0.463562 0.593560 0.287735 O\n0.213552 0.093553 0.037719 O\n0.963554 0.593551 0.787722 O\n0.713578 0.093560 0.537740 O\n",
"nsites": 44,
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"elements": [
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],
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"volume": 809.6415140667063,
"volume_molar": 11.081307188293694,
"formula_full": "Mn4 Re8 O32",
"formula_reduced": "Mn(ReO4)2",
"formula_anonymous": "AB2C8",
"energy": -391.66803527,
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"updated_at": "2021-11-28T01:36:18.249000Z",
"spacegroup": 164
},
{
"id": "mp-572526",
"created_at": "2022-09-04T14:42:39.177310Z",
"structure_string": "Sb2 Br2 O4 F12\n1.0\n5.961199 0.000000 0.000000\n0.000000 7.280532 0.000000\n0.000000 6.881225 7.643886\nSb Br O F\n2 2 4 12\ndirect\n0.533160 0.000000 0.750000 Sb\n0.466840 0.000000 0.250000 Sb\n0.854872 0.500000 0.250000 Br\n0.145128 0.500000 0.750000 Br\n0.008232 0.640923 0.076669 O\n0.991768 0.359077 0.923331 O\n0.008232 0.359077 0.423331 O\n0.991768 0.640923 0.576669 O\n0.524276 0.719148 0.996952 F\n0.294338 0.150568 0.781416 F\n0.294338 0.849432 0.718584 F\n0.475724 0.280852 0.003048 F\n0.753146 0.847818 0.714842 F\n0.524276 0.280852 0.503048 F\n0.705662 0.150568 0.281416 F\n0.246854 0.847818 0.214842 F\n0.475724 0.719148 0.496952 F\n0.753146 0.152182 0.785158 F\n0.705662 0.849432 0.218584 F\n0.246854 0.152182 0.285158 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Br",
"O",
"F"
],
"chemical_system": "Br-F-O-Sb",
"density": 3.480281812482345,
"density_atomic": 0.060286359535828817,
"volume": 331.7500037154141,
"volume_molar": 9.989226097523732,
"formula_full": "Sb2 Br2 O4 F12",
"formula_reduced": "SbBr(OF3)2",
"formula_anonymous": "ABC2D6",
"energy": -91.3202146,
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"spacegroup": 13
},
{
"id": "mp-636952",
"created_at": "2022-09-04T14:43:18.047625Z",
"structure_string": "Li4 C4 S4 O12 F12\n1.0\n5.119199 0.000000 0.000000\n0.000000 9.675638 0.000000\n0.000000 0.170358 10.307109\nLi C S O F\n4 4 4 12 12\ndirect\n0.888728 0.909941 0.100426 Li\n0.111272 0.090059 0.899574 Li\n0.611272 0.409941 0.100426 Li\n0.388728 0.590059 0.899574 Li\n0.262308 0.602025 0.339806 C\n0.737692 0.397975 0.660194 C\n0.237692 0.102025 0.339806 C\n0.762308 0.897975 0.660194 C\n0.892960 0.408340 0.824210 S\n0.107040 0.591660 0.175790 S\n0.392960 0.091660 0.175790 S\n0.607040 0.908340 0.824210 S\n0.173957 0.052877 0.090663 O\n0.007577 0.729210 0.147768 O\n0.826043 0.947123 0.909337 O\n0.589354 0.984037 0.190953 O\n0.326043 0.552877 0.090663 O\n0.673957 0.447123 0.909337 O\n0.089354 0.515963 0.809047 O\n0.492423 0.229210 0.147768 O\n0.910646 0.484037 0.190953 O\n0.992423 0.270790 0.852232 O\n0.410646 0.015963 0.809047 O\n0.507577 0.770790 0.852232 O\n0.544519 0.303231 0.662278 F\n0.583225 0.862450 0.570837 F\n0.455481 0.696769 0.337722 F\n0.083225 0.637550 0.429163 F\n0.916775 0.362450 0.570837 F\n0.044519 0.196769 0.337722 F\n0.864411 0.022975 0.627595 F\n0.416775 0.137550 0.429163 F\n0.364411 0.477025 0.372405 F\n0.135589 0.977025 0.372405 F\n0.955481 0.803231 0.662278 F\n0.635589 0.522975 0.627595 F\n",
"nsites": 36,
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"elements": [
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"F"
],
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"formula_full": "Li4 C4 S4 O12 F12",
"formula_reduced": "LiCS(OF)3",
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"energy": -215.31828138,
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"spacegroup": 14
},
{
"id": "mp-703550",
"created_at": "2022-09-04T14:43:06.378437Z",
"structure_string": "Li8 Zn8 P8 H16 O40\n1.0\n5.073057 0.000000 0.000000\n0.000000 10.154186 0.000000\n0.000000 0.000000 16.735174\nLi Zn P H O\n8 8 8 16 40\ndirect\n0.906514 0.897864 0.251956 Li\n0.093486 0.397864 0.748044 Li\n0.906514 0.397864 0.248044 Li\n0.093486 0.897864 0.751956 Li\n0.530594 0.175990 0.996706 Li\n0.469406 0.675990 0.003294 Li\n0.530594 0.675990 0.503294 Li\n0.469406 0.175990 0.496706 Li\n0.541050 0.152511 0.190907 Zn\n0.458950 0.652511 0.809093 Zn\n0.541050 0.652511 0.309093 Zn\n0.458950 0.152511 0.690907 Zn\n0.891630 0.918012 0.056699 Zn\n0.108370 0.418012 0.943301 Zn\n0.891630 0.418012 0.443301 Zn\n0.108370 0.918012 0.556699 Zn\n0.411804 0.849018 0.158267 P\n0.588196 0.349018 0.841733 P\n0.411804 0.349018 0.341733 P\n0.588196 0.849018 0.658267 P\n0.985082 0.723451 0.908346 P\n0.014918 0.223451 0.091654 P\n0.985082 0.223451 0.591654 P\n0.014918 0.723451 0.408346 P\n0.134086 0.106359 0.302836 H\n0.865914 0.606359 0.697164 H\n0.134086 0.606359 0.197164 H\n0.865914 0.106359 0.802836 H\n0.093894 0.007460 0.372232 H\n0.906106 0.507460 0.627768 H\n0.093894 0.507460 0.127768 H\n0.906106 0.007460 0.872232 H\n0.360422 0.048934 0.880559 H\n0.639578 0.548934 0.119441 H\n0.360422 0.548934 0.619441 H\n0.639578 0.048934 0.380559 H\n0.397091 0.946102 0.947292 H\n0.602909 0.446102 0.052708 H\n0.397091 0.446102 0.552708 H\n0.602909 0.946102 0.447292 H\n0.567257 0.957478 0.204576 O\n0.432743 0.457478 0.795424 O\n0.567257 0.457478 0.295424 O\n0.432743 0.957478 0.704576 O\n0.314201 0.191828 0.097022 O\n0.685799 0.691828 0.902978 O\n0.314201 0.691828 0.402978 O\n0.685799 0.191828 0.597022 O\n0.892759 0.238866 0.176776 O\n0.107241 0.738866 0.823224 O\n0.892759 0.738866 0.323224 O\n0.107241 0.238866 0.676776 O\n0.536972 0.832769 0.073356 O\n0.463028 0.332769 0.926644 O\n0.536972 0.332769 0.426644 O\n0.463028 0.832769 0.573356 O\n0.864292 0.112563 0.046243 O\n0.135708 0.612563 0.953757 O\n0.864292 0.612563 0.453757 O\n0.135708 0.112563 0.546243 O\n0.116601 0.887008 0.151290 O\n0.883399 0.387008 0.848710 O\n0.116601 0.387008 0.348710 O\n0.883399 0.887008 0.651290 O\n0.430072 0.217041 0.295516 O\n0.569928 0.717041 0.704484 O\n0.430072 0.717041 0.204484 O\n0.569928 0.217041 0.795516 O\n0.028531 0.853807 0.954796 O\n0.971469 0.353807 0.045204 O\n0.028531 0.353807 0.545204 O\n0.971469 0.853807 0.454796 O\n0.010486 0.039576 0.323322 O\n0.989514 0.539576 0.676678 O\n0.010486 0.539576 0.176678 O\n0.989514 0.039576 0.823322 O\n0.474062 0.027162 0.926101 O\n0.525938 0.527162 0.073899 O\n0.474062 0.527162 0.573899 O\n0.525938 0.027162 0.426101 O\n",
"nsites": 80,
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"P",
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],
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"density": 2.8559808162931146,
"density_atomic": 0.09279934234224706,
"volume": 862.0750748960843,
"volume_molar": 6.489421808389703,
"formula_full": "Li8 Zn8 P8 H16 O40",
"formula_reduced": "LiZnPH2O5",
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"energy": -492.86330101,
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"updated_at": "2021-11-28T01:36:04.902000Z",
"spacegroup": 29
},
{
"id": "mp-1033748",
"created_at": "2022-09-04T14:45:07.127338Z",
"structure_string": "Mg14 Cd1 C1 O16\n1.0\n8.613760 0.000000 0.000000\n0.000000 8.569759 -0.000000\n0.000000 0.000000 4.285783\nMg Cd C O\n14 1 1 16\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.258644 0.500000 Mg\n0.000000 0.741356 0.500000 Mg\n0.500000 0.251062 0.500000 Mg\n0.500000 0.748938 0.500000 Mg\n0.254741 0.000000 0.500000 Mg\n0.246747 0.500000 0.500000 Mg\n0.745259 0.000000 0.500000 Mg\n0.753253 0.500000 0.500000 Mg\n0.250290 0.254608 0.000000 Mg\n0.250290 0.745392 -0.000000 Mg\n0.749710 0.254608 0.000000 Mg\n0.749710 0.745392 0.000000 Mg\n0.000000 0.000000 -0.000000 Cd\n0.000000 0.500000 -0.000000 C\n0.265007 0.000000 0.000000 O\n0.254285 0.500000 -0.000000 O\n0.734993 0.000000 -0.000000 O\n0.745715 0.500000 0.000000 O\n0.248171 0.250189 0.500000 O\n0.248171 0.749811 0.500000 O\n0.751829 0.250189 0.500000 O\n0.751829 0.749811 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.266785 0.000000 O\n0.000000 0.733215 -0.000000 O\n0.500000 0.252993 0.000000 O\n0.500000 0.747007 -0.000000 O\n",
"nsites": 32,
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],
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"formula_full": "Mg14 Cd1 C1 O16",
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"energy": -194.87765824,
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{
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