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{
"id": "mp-1200993",
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"structure_string": "Mo2 H28 C12 N4 O8 F4\n1.0\n4.007747 6.393325 0.000000\n-4.007747 6.393325 0.000000\n0.000000 1.843575 11.590377\nMo H C N O F\n2 28 12 4 8 4\ndirect\n0.055517 0.944483 0.750000 Mo\n0.944483 0.055517 0.250000 Mo\n0.114363 0.763538 0.009474 H\n0.236462 0.885637 0.490526 H\n0.885637 0.236462 0.990526 H\n0.763538 0.114363 0.509474 H\n0.366019 0.298131 0.883260 H\n0.701869 0.633980 0.616740 H\n0.633981 0.701869 0.116740 H\n0.298131 0.366019 0.383260 H\n0.299649 0.176363 0.011566 H\n0.823637 0.700351 0.488434 H\n0.700351 0.823637 0.988434 H\n0.176363 0.299649 0.511566 H\n0.527877 0.199297 0.996968 H\n0.800703 0.472123 0.503032 H\n0.472123 0.800703 0.003032 H\n0.199297 0.527877 0.496968 H\n0.406028 0.379443 0.183680 H\n0.620557 0.593972 0.316320 H\n0.593972 0.620557 0.816320 H\n0.379442 0.406028 0.683680 H\n0.170350 0.375116 0.191652 H\n0.624884 0.829650 0.308348 H\n0.829650 0.624884 0.808348 H\n0.375116 0.170350 0.691652 H\n0.186681 0.605937 0.181229 H\n0.394063 0.813319 0.318771 H\n0.813319 0.394063 0.818771 H\n0.605937 0.186681 0.681229 H\n0.193038 0.630562 0.961848 C\n0.369438 0.806962 0.538152 C\n0.806962 0.369438 0.038152 C\n0.630562 0.193038 0.461848 C\n0.372928 0.272226 0.976613 C\n0.727774 0.627072 0.523387 C\n0.627072 0.727774 0.023387 C\n0.272226 0.372928 0.476613 C\n0.257487 0.455911 0.152990 C\n0.544089 0.742513 0.347010 C\n0.742513 0.544089 0.847010 C\n0.455911 0.257487 0.652990 C\n0.271864 0.461894 0.027079 N\n0.538106 0.728136 0.472921 N\n0.728136 0.538106 0.972921 N\n0.461894 0.271863 0.527079 N\n0.992294 0.149784 0.650767 O\n0.850216 0.007706 0.849233 O\n0.007706 0.850216 0.349233 O\n0.149784 0.992294 0.150767 O\n0.203699 0.643530 0.852454 O\n0.356470 0.796301 0.647546 O\n0.796301 0.356470 0.147546 O\n0.643530 0.203699 0.352454 O\n0.996519 0.780402 0.661765 F\n0.219598 0.003481 0.838235 F\n0.003481 0.219598 0.338235 F\n0.780402 0.996519 0.161765 F\n",
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"formula_full": "Mo2 H28 C12 N4 O8 F4",
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"updated_at": "2021-11-28T01:34:26.150000Z",
"spacegroup": 15
},
{
"id": "mp-1227544",
"created_at": "2022-09-04T14:47:31.775655Z",
"structure_string": "Ca8 Al9 Fe3 Si12 H4 O52\n1.0\n5.698856 0.000000 0.000000\n0.000000 10.345840 0.000000\n0.000000 2.370824 16.128116\nCa Al Fe Si H O\n8 9 3 12 4 52\ndirect\n0.000000 0.514704 0.907918 Ca\n0.000000 0.014934 0.408409 Ca\n0.500000 0.485111 0.091722 Ca\n0.500000 0.985148 0.591760 Ca\n0.000000 0.454776 0.698175 Ca\n0.000000 0.954964 0.197811 Ca\n0.500000 0.545122 0.302218 Ca\n0.500000 0.045894 0.802293 Ca\n0.750055 0.250042 0.249853 Al\n0.749640 0.749583 0.750168 Al\n0.250360 0.749583 0.750168 Al\n0.249945 0.250042 0.249853 Al\n0.750008 0.499904 0.500060 Al\n0.749357 0.002130 0.999560 Al\n0.250643 0.002130 0.999560 Al\n0.249992 0.499904 0.500060 Al\n0.500000 0.259534 0.967770 Al\n0.500000 0.757855 0.465005 Fe\n0.000000 0.742674 0.034770 Fe\n0.000000 0.242132 0.535176 Fe\n0.000000 0.250927 0.066014 Si\n0.000000 0.750809 0.567575 Si\n0.500000 0.749533 0.932516 Si\n0.500000 0.249114 0.432466 Si\n0.500000 0.476715 0.797257 Si\n0.500000 0.980326 0.294718 Si\n0.000000 0.519730 0.205287 Si\n0.000000 0.019752 0.705471 Si\n0.000000 0.193767 0.854814 Si\n0.000000 0.693207 0.354416 Si\n0.500000 0.806852 0.145613 Si\n0.500000 0.306874 0.645803 Si\n0.500000 0.189980 0.135410 H\n0.500000 0.689620 0.635650 H\n0.000000 0.810295 0.864360 H\n0.000000 0.310183 0.364344 H\n0.754215 0.139418 0.903894 O\n0.756107 0.636330 0.403512 O\n0.257226 0.864723 0.096268 O\n0.256187 0.363665 0.596428 O\n0.742774 0.864723 0.096268 O\n0.743813 0.363665 0.596428 O\n0.245785 0.139418 0.903894 O\n0.243893 0.636330 0.403512 O\n0.500000 0.255868 0.173441 O\n0.500000 0.755697 0.673501 O\n0.000000 0.744001 0.826554 O\n0.000000 0.244162 0.326385 O\n0.000000 0.237602 0.169149 O\n0.000000 0.735728 0.670575 O\n0.500000 0.763906 0.829758 O\n0.500000 0.263739 0.329561 O\n0.500000 0.407463 0.892652 O\n0.500000 0.918001 0.390885 O\n0.000000 0.581864 0.108970 O\n0.000000 0.081998 0.609165 O\n0.500000 0.363812 0.735379 O\n0.500000 0.863920 0.235367 O\n0.000000 0.636143 0.264612 O\n0.000000 0.135756 0.765158 O\n0.000000 0.348372 0.832393 O\n0.000000 0.847869 0.332704 O\n0.500000 0.652109 0.167184 O\n0.500000 0.152167 0.667176 O\n0.500000 0.097193 0.034779 O\n0.500000 0.589136 0.538630 O\n0.000000 0.911595 0.961294 O\n0.000000 0.410928 0.461260 O\n0.763313 0.326006 0.024487 O\n0.768963 0.830231 0.526498 O\n0.269072 0.669653 0.973543 O\n0.268844 0.169744 0.473464 O\n0.730928 0.669653 0.973543 O\n0.731156 0.169744 0.473464 O\n0.236687 0.326006 0.024487 O\n0.231037 0.830231 0.526498 O\n0.734862 0.566533 0.773793 O\n0.737041 0.067784 0.272102 O\n0.237016 0.432337 0.227766 O\n0.236950 0.932154 0.727801 O\n0.762984 0.432337 0.227766 O\n0.763050 0.932154 0.727801 O\n0.265138 0.566533 0.773793 O\n0.262959 0.067784 0.272102 O\n0.000000 0.092909 0.052190 O\n0.000000 0.593402 0.552096 O\n0.500000 0.907002 0.948229 O\n0.500000 0.406651 0.447820 O\n",
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"formula_full": "Ca8 Al9 Fe3 Si12 H4 O52",
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{
"id": "mp-555921",
"created_at": "2022-09-04T14:47:32.115189Z",
"structure_string": "P8 H72 Au8 C24 Cl8 O24\n1.0\n6.548650 0.000000 0.000000\n0.000000 14.915691 0.000000\n0.000000 0.000000 17.857061\nP H Au C Cl O\n8 72 8 24 8 24\ndirect\n0.691771 0.127275 0.363791 P\n0.191771 0.127275 0.136209 P\n0.808229 0.627275 0.363791 P\n0.308229 0.627275 0.136209 P\n0.191771 0.372725 0.636209 P\n0.691771 0.372725 0.863791 P\n0.308229 0.872725 0.636209 P\n0.808229 0.872725 0.863791 P\n0.242755 0.478868 0.985417 H\n0.443875 0.173124 0.685208 H\n0.317935 0.250974 0.746471 H\n0.742755 0.478868 0.514583 H\n0.463419 0.215759 0.934080 H\n0.368848 0.952358 0.075033 H\n0.554044 0.814192 0.508101 H\n0.670110 0.181507 0.815496 H\n0.443875 0.326876 0.185208 H\n0.595644 0.963638 0.433867 H\n0.257245 0.978868 0.985417 H\n0.817935 0.250974 0.753529 H\n0.036581 0.715759 0.934080 H\n0.767774 0.720150 0.064509 H\n0.257245 0.521132 0.485417 H\n0.170110 0.181507 0.684504 H\n0.095644 0.963638 0.066133 H\n0.368848 0.547642 0.575033 H\n0.056125 0.826876 0.185208 H\n0.757245 0.521132 0.014583 H\n0.904356 0.036362 0.933867 H\n0.829890 0.818493 0.315496 H\n0.945956 0.185808 0.008101 H\n0.732226 0.279850 0.564509 H\n0.742755 0.021132 0.014583 H\n0.829890 0.681507 0.815496 H\n0.732226 0.220150 0.064509 H\n0.131152 0.047642 0.575033 H\n0.757245 0.978868 0.514583 H\n0.963419 0.215759 0.565920 H\n0.904356 0.463638 0.433867 H\n0.670110 0.318493 0.315496 H\n0.868848 0.547642 0.924967 H\n0.963419 0.284241 0.065920 H\n0.182065 0.749026 0.246471 H\n0.329890 0.818493 0.184504 H\n0.536581 0.715759 0.565920 H\n0.317935 0.249026 0.246471 H\n0.054044 0.685808 0.491899 H\n0.131152 0.452358 0.075033 H\n0.556125 0.673124 0.814792 H\n0.267774 0.720150 0.435491 H\n0.267774 0.779850 0.935491 H\n0.682065 0.749026 0.253529 H\n0.943875 0.326876 0.314792 H\n0.445956 0.185808 0.491899 H\n0.556125 0.826876 0.314792 H\n0.817935 0.249026 0.253529 H\n0.631152 0.047642 0.924967 H\n0.170110 0.318493 0.184504 H\n0.036581 0.784241 0.434080 H\n0.329890 0.681507 0.684504 H\n0.182065 0.750974 0.746471 H\n0.767774 0.779850 0.564509 H\n0.554044 0.685808 0.008101 H\n0.054044 0.814192 0.991899 H\n0.404356 0.036362 0.566133 H\n0.232226 0.279850 0.935491 H\n0.868848 0.952358 0.424967 H\n0.242755 0.021132 0.485417 H\n0.056125 0.673124 0.685208 H\n0.536581 0.784241 0.065920 H\n0.232226 0.220150 0.435491 H\n0.095644 0.536362 0.566133 H\n0.943875 0.173124 0.814792 H\n0.631152 0.452358 0.424967 H\n0.445956 0.314192 0.991899 H\n0.463419 0.284241 0.434080 H\n0.595644 0.536362 0.933867 H\n0.682065 0.750974 0.753529 H\n0.945956 0.314192 0.508101 H\n0.404356 0.463638 0.066133 H\n0.204118 0.040077 0.238340 Au\n0.204118 0.459923 0.738340 Au\n0.295882 0.540077 0.238340 Au\n0.704118 0.040077 0.261660 Au\n0.795882 0.959923 0.761660 Au\n0.295882 0.959923 0.738340 Au\n0.795882 0.540077 0.261660 Au\n0.704118 0.459923 0.761660 Au\n0.101007 0.783401 0.938822 C\n0.244603 0.512310 0.546166 C\n0.601007 0.716599 0.061178 C\n0.898993 0.283401 0.561178 C\n0.255397 0.487690 0.046166 C\n0.601007 0.783401 0.561178 C\n0.255397 0.012310 0.546166 C\n0.186226 0.718670 0.691181 C\n0.101007 0.716599 0.438822 C\n0.313774 0.218670 0.691181 C\n0.186226 0.781330 0.191181 C\n0.813774 0.218670 0.808819 C\n0.686226 0.718670 0.808819 C\n0.813774 0.281330 0.308819 C\n0.398993 0.283401 0.938822 C\n0.744603 0.987690 0.453834 C\n0.755397 0.012310 0.953834 C\n0.313774 0.281330 0.191181 C\n0.755397 0.487690 0.453834 C\n0.398993 0.216599 0.438822 C\n0.744603 0.512310 0.953834 C\n0.244603 0.987690 0.046166 C\n0.686226 0.781330 0.308819 C\n0.898993 0.216599 0.061178 C\n0.783104 0.059311 0.660361 Cl\n0.783104 0.440689 0.160361 Cl\n0.283104 0.440689 0.339639 Cl\n0.216896 0.940689 0.339639 Cl\n0.283104 0.059311 0.839639 Cl\n0.716896 0.559311 0.660361 Cl\n0.216896 0.559311 0.839639 Cl\n0.716896 0.940689 0.160361 Cl\n0.961982 0.338577 0.624333 O\n0.835034 0.285513 0.868001 O\n0.266307 0.083731 0.059000 O\n0.164966 0.785513 0.631999 O\n0.664966 0.714487 0.368001 O\n0.233693 0.583731 0.059000 O\n0.766307 0.416269 0.941000 O\n0.733693 0.916269 0.941000 O\n0.335034 0.214487 0.131999 O\n0.335034 0.285513 0.631999 O\n0.538018 0.838577 0.624333 O\n0.664966 0.785513 0.868001 O\n0.233693 0.916269 0.559000 O\n0.164966 0.714487 0.131999 O\n0.538018 0.661423 0.124333 O\n0.461982 0.161423 0.375667 O\n0.766307 0.083731 0.441000 O\n0.461982 0.338577 0.875667 O\n0.038018 0.661423 0.375667 O\n0.835034 0.214487 0.368001 O\n0.733693 0.583731 0.441000 O\n0.038018 0.838577 0.875667 O\n0.266307 0.416269 0.559000 O\n0.961982 0.161423 0.124333 O\n",
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"formula_full": "P8 H72 Au8 C24 Cl8 O24",
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{
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"structure_string": "Na6 Ir2 S4 N4 Cl8 O20\n1.0\n9.676996 0.000000 0.000000\n0.000000 7.327371 0.000000\n0.000000 3.974329 12.359282\nNa Ir S N Cl O\n6 2 4 4 8 20\ndirect\n0.202087 0.045829 0.237916 Na\n0.702087 0.954171 0.262084 Na\n0.797913 0.954171 0.762084 Na\n0.297913 0.045829 0.737916 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n0.234265 0.831767 0.520971 S\n0.734265 0.168233 0.979029 S\n0.765735 0.168233 0.479029 S\n0.265735 0.831767 0.020971 S\n0.042279 0.519767 0.876248 N\n0.542279 0.480233 0.623752 N\n0.957721 0.480233 0.123752 N\n0.457721 0.519767 0.376248 N\n0.897325 0.732329 0.620300 Cl\n0.397325 0.267671 0.879700 Cl\n0.102675 0.267671 0.379700 Cl\n0.602675 0.732329 0.120300 Cl\n0.034770 0.130249 0.644017 Cl\n0.534770 0.869751 0.855983 Cl\n0.965230 0.869751 0.355983 Cl\n0.465230 0.130249 0.144017 Cl\n0.298911 0.908765 0.414190 O\n0.798911 0.091235 0.085810 O\n0.701089 0.091235 0.585810 O\n0.201089 0.908765 0.914190 O\n0.301738 0.886741 0.608162 O\n0.801738 0.113259 0.891838 O\n0.698262 0.113259 0.391838 O\n0.198262 0.886741 0.108162 O\n0.199211 0.626681 0.549772 O\n0.699211 0.373319 0.950228 O\n0.800789 0.373319 0.450228 O\n0.300789 0.626681 0.049772 O\n0.450365 0.370436 0.617973 O\n0.950365 0.629564 0.882027 O\n0.549635 0.629564 0.382027 O\n0.049635 0.370436 0.117973 O\n0.552426 0.652890 0.591132 O\n0.052426 0.347110 0.908868 O\n0.447574 0.347110 0.408868 O\n0.947574 0.652890 0.091132 O\n",
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{
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"structure_string": "Mg1 H4 C4 S4 O12 F12\n1.0\n-5.324687 0.083424 1.124654\n0.443911 0.209715 -9.196971\n0.237269 -12.602487 0.285145\nMg H C S O F\n1 4 4 4 12 12\ndirect\n0.481225 0.490063 0.488968 Mg\n0.489869 0.501322 0.775331 H\n0.992352 0.994663 0.782634 H\n0.518939 0.498225 0.215293 H\n0.014445 0.003554 0.215144 H\n0.389023 0.729100 0.943561 C\n0.918880 0.190971 0.602811 C\n0.611647 0.262678 0.050284 C\n0.058188 0.810865 0.404862 C\n0.541992 0.741260 0.811132 S\n0.070090 0.226959 0.740406 S\n0.458444 0.257343 0.182478 S\n0.941940 0.773169 0.262044 S\n0.626832 0.591467 0.804589 O\n0.139857 0.075263 0.757701 O\n0.380514 0.409397 0.185338 O\n0.867426 0.921939 0.239288 O\n0.772284 0.860135 0.827461 O\n0.307815 0.337644 0.729527 O\n0.224493 0.140804 0.167891 O\n0.706779 0.657905 0.264591 O\n0.352282 0.746774 0.731419 O\n0.881951 0.253977 0.810187 O\n0.646288 0.252175 0.263084 O\n0.149383 0.751656 0.201391 O\n0.296384 0.850137 0.960235 F\n0.859479 0.317369 0.572855 F\n0.700899 0.139968 0.036444 F\n0.106586 0.684889 0.441558 F\n0.198086 0.602999 0.942480 F\n0.705359 0.078404 0.603300 F\n0.804700 0.387483 0.049645 F\n0.273479 0.922686 0.411748 F\n0.561868 0.725645 0.021423 F\n0.080124 0.153595 0.533962 F\n0.439708 0.264708 0.971719 F\n0.880390 0.849953 0.463883 F\n",
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"formula_full": "Mg1 H4 C4 S4 O12 F12",
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"updated_at": "2021-11-28T01:35:51.677000Z",
"spacegroup": 1
},
{
"id": "mp-735563",
"created_at": "2022-09-04T14:47:11.700635Z",
"structure_string": "Cs1 Co1 H18 N6 Cl4 O8\n1.0\n9.267471 -3.641692 0.000000\n9.267471 3.641692 0.000000\n7.836453 0.000000 6.143122\nCs Co H N Cl O\n1 1 18 6 4 8\ndirect\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Co\n0.831225 0.415300 0.830097 H\n0.830097 0.831225 0.415300 H\n0.415300 0.830097 0.831225 H\n0.168775 0.584700 0.169903 H\n0.169903 0.168775 0.584700 H\n0.584700 0.169903 0.168775 H\n0.973214 0.319968 0.935509 H\n0.935509 0.973214 0.319968 H\n0.319968 0.935509 0.973214 H\n0.026786 0.680032 0.064491 H\n0.064491 0.026786 0.680032 H\n0.680032 0.064491 0.026786 H\n0.729667 0.323573 0.093168 H\n0.093168 0.729667 0.323573 H\n0.323573 0.093168 0.729667 H\n0.270333 0.676427 0.906832 H\n0.906832 0.270333 0.676427 H\n0.676427 0.906832 0.270333 H\n0.872999 0.294291 0.959665 N\n0.959665 0.872999 0.294291 N\n0.294291 0.959665 0.872999 N\n0.127001 0.705709 0.040335 N\n0.040335 0.127001 0.705709 N\n0.705709 0.040335 0.127001 N\n0.631381 0.631381 0.631381 Cl\n0.368619 0.368619 0.368619 Cl\n0.808413 0.808413 0.808413 Cl\n0.191587 0.191587 0.191587 Cl\n0.862522 0.862522 0.862522 O\n0.137478 0.137478 0.137478 O\n0.714836 0.005410 0.650679 O\n0.650679 0.714836 0.005410 O\n0.005410 0.650679 0.714836 O\n0.285164 0.994590 0.349321 O\n0.349321 0.285164 0.994590 O\n0.994590 0.349321 0.285164 O\n",
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"elements": [
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],
"chemical_system": "Cl-Co-Cs-H-N-O",
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"density_atomic": 0.09164315090692761,
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"volume_molar": 6.571293872376847,
"formula_full": "Cs1 Co1 H18 N6 Cl4 O8",
"formula_reduced": "CsCoH18N6(ClO2)4",
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"energy": -193.67282662,
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"updated_at": "2021-11-28T01:38:00.807000Z",
"spacegroup": 148
},
{
"id": "mp-1233428",
"created_at": "2022-09-04T14:47:33.506688Z",
"structure_string": "Mg1 V1 Cr2 Fe3 P6 O24\n1.0\n8.606304 -0.044949 -0.031032\n4.310699 -7.518090 -0.006937\n4.309583 -2.525274 -7.089279\nMg V Cr Fe P O\n1 1 2 3 6 24\ndirect\n0.749827 0.749799 0.750034 Mg\n0.562539 0.144044 0.145588 V\n0.988700 0.004796 0.002575 Cr\n0.513044 0.495235 0.495817 Cr\n0.114026 0.628674 0.628851 Fe\n0.385595 0.871936 0.871600 Fe\n0.947984 0.351261 0.350631 Fe\n0.249639 0.250442 0.542200 P\n0.249073 0.958191 0.250370 P\n0.250180 0.541915 0.958108 P\n0.748911 0.448905 0.052902 P\n0.751268 0.051965 0.748182 P\n0.748746 0.749182 0.449359 P\n0.075510 0.095437 0.348857 O\n0.075679 0.480042 0.094658 O\n0.073995 0.350436 0.481575 O\n0.190002 0.109861 0.750131 O\n0.421537 0.150781 0.407171 O\n0.308313 0.391568 0.550073 O\n0.190067 0.951364 0.109345 O\n0.308636 0.751550 0.391387 O\n0.575476 0.613118 0.001214 O\n0.308257 0.550272 0.750929 O\n0.774999 0.247619 0.070702 O\n0.577419 0.000408 0.809542 O\n0.424436 0.018834 0.150429 O\n0.191043 0.748692 0.952010 O\n0.723963 0.430418 0.253112 O\n0.424794 0.404214 0.018251 O\n0.724922 0.252811 0.591859 O\n0.778792 0.069081 0.904834 O\n0.724157 0.592587 0.430021 O\n0.575752 0.808847 0.613738 O\n0.773669 0.907691 0.248344 O\n0.922660 0.690929 0.499109 O\n0.922289 0.499763 0.888012 O\n0.924101 0.887331 0.688479 O\n",
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"formula_full": "Mg1 V1 Cr2 Fe3 P6 O24",
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}
]
}