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{
"id": "mp-1215040",
"created_at": "2022-09-04T14:42:42.449234Z",
"structure_string": "Cd2 Re4 C8 S8 N16 O16\n1.0\n14.005509 0.000000 0.000000\n0.000000 7.140604 0.000000\n0.000000 4.916911 12.103932\nCd Re C S N O\n2 4 8 8 16 16\ndirect\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.474978 0.596020 0.788486 Re\n0.525022 0.403980 0.211514 Re\n0.974978 0.403980 0.711514 Re\n0.025022 0.596020 0.288486 Re\n0.261045 0.882166 0.037474 C\n0.738955 0.117834 0.962526 C\n0.761045 0.117834 0.462526 C\n0.238955 0.882166 0.537474 C\n0.366889 0.439540 0.508581 C\n0.633111 0.560460 0.491419 C\n0.866889 0.560460 0.991419 C\n0.133111 0.439540 0.008581 C\n0.900420 0.847026 0.788081 S\n0.099580 0.152974 0.211919 S\n0.400420 0.152974 0.711919 S\n0.599580 0.847026 0.288081 S\n0.661357 0.008647 0.636220 S\n0.338643 0.991353 0.363780 S\n0.161357 0.991353 0.863780 S\n0.838643 0.008647 0.136220 S\n0.232297 0.803261 0.634291 N\n0.767703 0.196739 0.365709 N\n0.732297 0.196739 0.865709 N\n0.267703 0.803261 0.134291 N\n0.259044 0.962963 0.928541 N\n0.740956 0.037037 0.071459 N\n0.759044 0.037037 0.571459 N\n0.240956 0.962963 0.428541 N\n0.149850 0.589153 0.930822 N\n0.850150 0.410847 0.069178 N\n0.649850 0.410847 0.569178 N\n0.350150 0.589153 0.430822 N\n0.385278 0.268427 0.585173 N\n0.614722 0.731573 0.414827 N\n0.885278 0.731573 0.914827 N\n0.114722 0.268427 0.085173 N\n0.360226 0.526870 0.838714 O\n0.639774 0.473130 0.161286 O\n0.860226 0.473130 0.661286 O\n0.139774 0.526870 0.338714 O\n0.472505 0.725987 0.639234 O\n0.527495 0.274013 0.360766 O\n0.972505 0.274013 0.860766 O\n0.027495 0.725987 0.139234 O\n0.042997 0.621944 0.679353 O\n0.957003 0.378056 0.320647 O\n0.542997 0.378056 0.820647 O\n0.457003 0.621944 0.179353 O\n0.024452 0.246618 0.650801 O\n0.975548 0.753382 0.349199 O\n0.524452 0.753382 0.849199 O\n0.475548 0.246618 0.150801 O\n",
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"elements": [
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],
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"volume_molar": 13.49949317086384,
"formula_full": "Cd2 Re4 C8 S8 N16 O16",
"formula_reduced": "CdRe2C4S4(NO)8",
"formula_anonymous": "AB2C4D4E8F8",
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"updated_at": "2021-11-28T01:35:50.829000Z",
"spacegroup": 14
},
{
"id": "mp-1236222",
"created_at": "2022-09-04T14:42:43.510791Z",
"structure_string": "Li1 Cu2 B2 H8 Cl2 O8\n1.0\n-0.000007 -0.000023 5.397956\n6.418644 0.000215 -0.000007\n0.000216 6.418310 -0.000019\nLi Cu B H Cl O\n1 2 2 8 2 8\ndirect\n0.000100 0.000001 0.000006 Li\n0.635118 0.000002 0.500003 Cu\n0.365153 0.499999 0.999996 Cu\n0.500110 0.500001 0.499999 B\n0.499873 0.000000 0.000001 B\n0.759659 0.647552 0.323550 H\n0.759656 0.352451 0.676453 H\n0.316140 0.169564 0.777483 H\n0.316150 0.830429 0.222516 H\n0.240377 0.323536 0.352617 H\n0.240380 0.676464 0.647375 H\n0.683877 0.777709 0.830269 H\n0.683871 0.222293 0.169736 H\n0.149327 0.999999 0.499999 Cl\n0.850731 0.499997 0.999999 Cl\n0.664972 0.069379 0.172164 O\n0.664975 0.930623 0.827842 O\n0.343621 0.555161 0.681820 O\n0.343619 0.444839 0.318173 O\n0.334796 0.172245 0.930439 O\n0.334794 0.827754 0.069559 O\n0.656349 0.681765 0.444886 O\n0.656352 0.318238 0.555112 O\n",
"nsites": 23,
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"elements": [
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"B",
"H",
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],
"chemical_system": "B-Cl-Cu-H-Li-O",
"density": 2.707741478200918,
"density_atomic": 0.10342714057806494,
"volume": 222.37876703784548,
"volume_molar": 5.822592335378929,
"formula_full": "Li1 Cu2 B2 H8 Cl2 O8",
"formula_reduced": "LiCu2B2H8(ClO4)2",
"formula_anonymous": "AB2C2D2E8F8",
"energy": -129.56164773,
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"updated_at": "2021-11-28T01:36:00.333000Z",
"spacegroup": 81
},
{
"id": "mp-1234893",
"created_at": "2022-09-04T14:42:48.445906Z",
"structure_string": "Mg1 V3 Co1 Sn2 P6 O24\n1.0\n9.221869 0.298776 0.253154\n4.321450 -7.473821 -0.035551\n4.288731 -2.554172 -6.988049\nMg V Co Sn P O\n1 3 1 2 6 24\ndirect\n0.663224 0.759431 0.166306 Mg\n0.056635 0.644602 0.632216 V\n0.461281 0.858345 0.837001 V\n0.948418 0.352604 0.354858 V\n0.555002 0.164153 0.151574 Co\n0.054975 0.972620 0.988301 Sn\n0.478132 0.411442 0.622181 Sn\n0.247581 0.251943 0.538356 P\n0.255717 0.953473 0.252103 P\n0.245082 0.542984 0.957944 P\n0.757808 0.474332 0.026575 P\n0.757485 0.029268 0.740012 P\n0.756048 0.752744 0.454555 P\n0.107845 0.126638 0.277761 O\n0.083641 0.516779 0.126030 O\n0.076553 0.296164 0.516256 O\n0.272016 0.055416 0.710898 O\n0.403445 0.253341 0.365990 O\n0.228874 0.398134 0.611342 O\n0.276516 0.945408 0.062027 O\n0.214485 0.768150 0.413708 O\n0.617715 0.676082 0.005987 O\n0.208549 0.610248 0.769320 O\n0.710412 0.331098 0.024566 O\n0.575712 0.059258 0.737010 O\n0.431887 0.943798 0.240326 O\n0.284537 0.704553 0.951676 O\n0.786706 0.426694 0.212217 O\n0.407586 0.365538 0.954205 O\n0.786281 0.224149 0.606796 O\n0.746366 0.978188 0.945479 O\n0.755662 0.608223 0.394256 O\n0.608460 0.754616 0.640178 O\n0.730140 0.943535 0.288731 O\n0.936043 0.684309 0.476127 O\n0.926454 0.503170 0.859575 O\n0.901017 0.877322 0.665684 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
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"V",
"Co",
"Sn",
"P",
"O"
],
"chemical_system": "Co-Mg-O-P-Sn-V",
"density": 3.4992494136266665,
"density_atomic": 0.07473323707152718,
"volume": 495.0943040857082,
"volume_molar": 8.058182672103726,
"formula_full": "Mg1 V3 Co1 Sn2 P6 O24",
"formula_reduced": "MgV3CoSn2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -289.09373395,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.066000Z",
"spacegroup": 1
},
{
"id": "mp-1177607",
"created_at": "2022-09-04T14:42:49.190574Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.082410 0.000000 0.000000\n0.000000 10.434791 0.000000\n0.000000 0.007323 14.308366\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.750234 0.002547 0.666316 Li\n0.250022 0.001696 0.999732 Li\n0.749978 0.001696 0.999732 Li\n0.250361 0.001921 0.333404 Li\n0.749639 0.001921 0.333404 Li\n0.249766 0.002547 0.666316 Li\n0.249197 0.497139 0.500580 Li\n0.750803 0.497139 0.500580 Li\n0.249866 0.498274 0.166893 Li\n0.750134 0.498274 0.166893 Li\n0.250137 0.497499 0.832627 Li\n0.749863 0.497499 0.832627 Li\n0.500000 0.781605 0.159945 Mn\n0.500000 0.781060 0.494622 Mn\n0.500000 0.780783 0.826376 Mn\n0.000000 0.719269 0.326773 Mn\n0.000000 0.720455 0.661580 Fe\n0.000000 0.718150 0.992485 Fe\n0.500000 0.280460 0.008728 Fe\n0.500000 0.279770 0.341957 Fe\n0.500000 0.279160 0.675024 Co\n0.000000 0.219768 0.837966 Co\n0.000000 0.219388 0.506520 Co\n0.000000 0.218526 0.172266 Co\n0.000000 0.908393 0.805647 P\n0.000000 0.908616 0.137535 P\n0.000000 0.909546 0.472709 P\n0.500000 0.590740 0.305397 P\n0.500000 0.588460 0.640267 P\n0.500000 0.591753 0.973263 P\n0.000000 0.402768 0.360774 P\n0.000000 0.403861 0.027053 P\n0.000000 0.403033 0.693548 P\n0.500000 0.099610 0.860009 P\n0.500000 0.096977 0.194293 P\n0.500000 0.098403 0.528531 P\n0.500000 0.959453 0.236993 O\n0.500000 0.960593 0.571037 O\n0.500000 0.960660 0.900085 O\n0.000000 0.904398 0.580042 O\n0.000000 0.903389 0.912847 O\n0.000000 0.904899 0.244998 O\n0.202048 0.838305 0.092271 O\n0.797952 0.838305 0.092271 O\n0.202479 0.839510 0.427489 O\n0.797521 0.839510 0.427489 O\n0.200871 0.837339 0.759538 O\n0.799129 0.837339 0.759538 O\n0.703309 0.658946 0.595236 O\n0.296691 0.658946 0.595236 O\n0.702371 0.661569 0.260817 O\n0.297629 0.661569 0.260817 O\n0.703316 0.663722 0.929608 O\n0.296684 0.663722 0.929608 O\n0.500000 0.594042 0.412967 O\n0.500000 0.593737 0.080538 O\n0.500000 0.594052 0.747553 O\n0.000000 0.540338 0.402825 O\n0.000000 0.541953 0.068502 O\n0.000000 0.541124 0.734918 O\n0.500000 0.453150 0.264058 O\n0.500000 0.454972 0.930713 O\n0.500000 0.449021 0.600550 O\n0.000000 0.400559 0.253399 O\n0.000000 0.400611 0.919773 O\n0.000000 0.400393 0.586075 O\n0.202384 0.333151 0.072539 O\n0.202536 0.331923 0.405732 O\n0.203234 0.332358 0.738886 O\n0.796766 0.332358 0.738886 O\n0.797616 0.333151 0.072539 O\n0.797464 0.331923 0.405732 O\n0.704941 0.168056 0.904847 O\n0.295059 0.168056 0.904847 O\n0.704639 0.167535 0.238049 O\n0.704162 0.169385 0.572401 O\n0.295361 0.167535 0.238049 O\n0.295838 0.169385 0.572401 O\n0.500000 0.103852 0.751922 O\n0.500000 0.097457 0.420970 O\n0.500000 0.096775 0.086791 O\n0.000000 0.046779 0.765443 O\n0.000000 0.047438 0.097492 O\n0.000000 0.048055 0.432308 O\n",
"nsites": 84,
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"elements": [
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],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.4775028256395544,
"density_atomic": 0.09249745827779972,
"volume": 908.1330618590717,
"volume_molar": 6.510601342053711,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
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"energy": -611.96833929,
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"updated_at": "2021-11-28T01:35:53.659000Z",
"spacegroup": 6
},
{
"id": "mp-1211222",
"created_at": "2022-09-04T14:42:50.145432Z",
"structure_string": "Na8 Al12 Si12 H4 N4 O48\n1.0\n5.375566 0.000000 0.000000\n0.000000 15.562973 0.000000\n0.000000 0.000000 17.697073\nNa Al Si H N O\n8 12 12 4 4 48\ndirect\n0.691742 0.724643 0.404710 Na\n0.191742 0.275357 0.595290 Na\n0.691742 0.775357 0.904710 Na\n0.191742 0.224643 0.095290 Na\n0.195716 0.769908 0.089768 Na\n0.695716 0.230092 0.910232 Na\n0.195716 0.730092 0.589768 Na\n0.695716 0.269908 0.410232 Na\n0.722129 0.756618 0.191335 Al\n0.222129 0.243382 0.808665 Al\n0.722129 0.743382 0.691335 Al\n0.222129 0.256618 0.308665 Al\n0.759420 0.395030 0.039635 Al\n0.259420 0.604970 0.960365 Al\n0.759420 0.104970 0.539635 Al\n0.259420 0.895030 0.460365 Al\n0.745906 0.398549 0.544458 Al\n0.245906 0.601451 0.455542 Al\n0.745906 0.101451 0.044458 Al\n0.245906 0.898549 0.955542 Al\n0.788963 0.453628 0.175059 Si\n0.288963 0.546372 0.824941 Si\n0.788963 0.046372 0.675059 Si\n0.288963 0.953628 0.324941 Si\n0.748799 0.891647 0.053448 Si\n0.248799 0.108353 0.946552 Si\n0.748799 0.608353 0.553448 Si\n0.248799 0.391647 0.446552 Si\n0.758327 0.612596 0.062492 Si\n0.258327 0.387404 0.937508 Si\n0.758327 0.887404 0.562492 Si\n0.258327 0.112596 0.437508 Si\n0.563055 0.473871 0.220147 H\n0.063055 0.526129 0.779853 H\n0.563055 0.026129 0.720147 H\n0.063055 0.973871 0.279853 H\n0.564116 0.994846 0.280622 N\n0.064116 0.005154 0.719378 N\n0.564116 0.505154 0.780622 N\n0.064116 0.494846 0.219378 N\n0.812320 0.840905 0.131988 O\n0.312320 0.159095 0.868012 O\n0.812320 0.659095 0.631988 O\n0.312320 0.340905 0.368012 O\n0.399639 0.778111 0.203501 O\n0.899639 0.221889 0.796499 O\n0.399639 0.721889 0.703501 O\n0.899639 0.278111 0.296499 O\n0.765894 0.505713 0.085315 O\n0.265894 0.494287 0.914685 O\n0.765894 0.994287 0.585315 O\n0.265894 0.005713 0.414685 O\n0.761858 0.994068 0.065055 O\n0.261858 0.005932 0.934945 O\n0.761858 0.505932 0.565055 O\n0.261858 0.494068 0.434945 O\n0.477105 0.860369 0.020037 O\n0.977105 0.139631 0.979963 O\n0.477105 0.639631 0.520037 O\n0.977105 0.360369 0.479963 O\n0.807897 0.663275 0.140303 O\n0.307897 0.336725 0.859697 O\n0.807897 0.836725 0.640303 O\n0.307897 0.163275 0.359697 O\n0.974625 0.627757 0.000058 O\n0.474625 0.372243 0.999942 O\n0.974625 0.872243 0.500058 O\n0.474625 0.127757 0.499942 O\n0.963128 0.858336 0.992431 O\n0.463128 0.141664 0.007569 O\n0.963128 0.641664 0.492431 O\n0.463128 0.358336 0.507569 O\n0.489597 0.631556 0.024631 O\n0.989597 0.368444 0.975369 O\n0.489597 0.868444 0.524631 O\n0.989597 0.131556 0.475369 O\n0.810595 0.360633 0.133123 O\n0.310595 0.639367 0.866877 O\n0.810595 0.139367 0.633123 O\n0.310595 0.860633 0.366877 O\n0.807930 0.158708 0.130363 O\n0.307930 0.841292 0.869637 O\n0.807930 0.341292 0.630363 O\n0.307930 0.658708 0.369637 O\n0.800939 0.760068 0.287232 O\n0.300939 0.239932 0.712768 O\n0.800939 0.739932 0.787232 O\n0.300939 0.260068 0.212768 O\n",
"nsites": 88,
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"volume_molar": 10.13179595649465,
"formula_full": "Na8 Al12 Si12 H4 N4 O48",
"formula_reduced": "Na2Al3Si3HNO12",
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"energy": -598.49644573,
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"updated_at": "2021-11-28T01:35:52.502000Z",
"spacegroup": 33
},
{
"id": "mp-23809",
"created_at": "2022-09-04T14:39:32.214636Z",
"structure_string": "Rb2 Sc2 B2 P4 H2 O18\n1.0\n5.398225 0.000000 0.000000\n1.435769 8.397299 0.000000\n0.510699 0.327594 8.497866\nRb Sc B P H O\n2 2 2 4 2 18\ndirect\n0.721212 0.122251 0.326492 Rb\n0.278788 0.877749 0.673508 Rb\n0.279447 0.801377 0.191981 Sc\n0.720553 0.198623 0.808019 Sc\n0.115813 0.438690 0.275452 B\n0.884187 0.561310 0.724548 B\n0.211459 0.194961 0.062129 P\n0.788541 0.805039 0.937871 P\n0.191227 0.305300 0.582931 P\n0.808773 0.694700 0.417069 P\n0.415503 0.483106 0.133881 H\n0.584497 0.516894 0.866119 H\n0.460360 0.250004 0.001672 O\n0.564413 0.787349 0.355027 O\n0.284649 0.543995 0.201125 O\n0.715351 0.456005 0.798875 O\n0.435587 0.212651 0.644973 O\n0.539640 0.749996 0.998328 O\n0.972421 0.210274 0.604206 O\n0.027579 0.789726 0.395794 O\n0.952185 0.667967 0.839629 O\n0.047815 0.332033 0.160371 O\n0.952858 0.835909 0.068784 O\n0.047142 0.164091 0.931216 O\n0.878347 0.531355 0.335038 O\n0.121653 0.468645 0.664962 O\n0.730202 0.953439 0.825075 O\n0.269798 0.046561 0.174925 O\n0.747405 0.660043 0.596263 O\n0.252595 0.339957 0.403737 O\n",
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"id": "mp-1197408",
"created_at": "2022-09-04T14:43:06.323912Z",
"structure_string": "Fe4 H48 C24 N4 Cl8 O16\n1.0\n8.861632 0.000000 0.000000\n0.000000 8.391003 0.000000\n0.000000 0.656099 18.416378\nFe H C N Cl O\n4 48 24 4 8 16\ndirect\n0.749898 0.579395 0.914633 Fe\n0.249898 0.420605 0.585367 Fe\n0.250102 0.420605 0.085367 Fe\n0.750102 0.579395 0.414633 Fe\n0.861977 0.066065 0.061863 H\n0.361977 0.933935 0.438137 H\n0.138023 0.933935 0.938137 H\n0.638023 0.066065 0.561863 H\n0.665337 0.104827 0.044625 H\n0.165337 0.895173 0.455375 H\n0.334663 0.895173 0.955375 H\n0.834663 0.104827 0.544625 H\n0.738905 0.905655 0.039032 H\n0.238905 0.094345 0.460968 H\n0.261095 0.094345 0.960968 H\n0.761095 0.905655 0.539032 H\n0.553190 0.807487 0.124706 H\n0.053190 0.192513 0.375294 H\n0.446810 0.192513 0.875294 H\n0.946810 0.807487 0.624706 H\n0.476287 0.004826 0.130366 H\n0.976287 0.995174 0.369634 H\n0.523713 0.995174 0.869634 H\n0.023713 0.004826 0.630366 H\n0.535864 0.894630 0.211334 H\n0.035864 0.105370 0.288666 H\n0.464136 0.105370 0.788666 H\n0.964136 0.894630 0.711334 H\n0.835811 0.189509 0.179514 H\n0.335811 0.810491 0.320486 H\n0.164189 0.810491 0.820486 H\n0.664189 0.189509 0.679514 H\n0.695768 0.115587 0.242679 H\n0.195768 0.884413 0.257321 H\n0.304232 0.884413 0.757321 H\n0.804232 0.115587 0.742679 H\n0.638773 0.224228 0.161603 H\n0.138773 0.775772 0.338397 H\n0.361227 0.775772 0.838397 H\n0.861227 0.224228 0.661603 H\n0.938282 0.921416 0.170865 H\n0.438282 0.078584 0.329135 H\n0.061718 0.078584 0.829135 H\n0.561718 0.921416 0.670865 H\n0.817202 0.759851 0.148263 H\n0.317202 0.240149 0.351737 H\n0.182798 0.240149 0.851737 H\n0.682798 0.759851 0.648263 H\n0.797977 0.847877 0.235172 H\n0.297977 0.152123 0.264828 H\n0.202023 0.152123 0.764828 H\n0.702023 0.847877 0.735172 H\n0.747219 0.018458 0.066765 C\n0.247219 0.981542 0.433235 C\n0.252781 0.981542 0.933235 C\n0.752781 0.018458 0.566765 C\n0.557720 0.919003 0.153554 C\n0.057720 0.080997 0.346446 C\n0.442280 0.080997 0.846446 C\n0.942280 0.919003 0.653554 C\n0.721618 0.140791 0.185309 C\n0.221618 0.859209 0.314691 C\n0.278382 0.859209 0.814691 C\n0.778382 0.140791 0.685309 C\n0.825212 0.870403 0.177715 C\n0.325212 0.129597 0.322285 C\n0.174788 0.129597 0.822285 C\n0.674788 0.870403 0.677715 C\n0.527225 0.413205 0.003798 C\n0.027225 0.586795 0.496202 C\n0.472775 0.586795 0.996202 C\n0.972775 0.413205 0.503798 C\n0.968861 0.546171 0.032081 C\n0.468861 0.453829 0.467919 C\n0.031139 0.453829 0.967919 C\n0.531139 0.546171 0.532081 C\n0.713291 0.987598 0.145853 N\n0.213291 0.012402 0.354147 N\n0.286709 0.012402 0.854147 N\n0.786709 0.987598 0.645853 N\n0.655902 0.502284 0.807071 Cl\n0.155902 0.497716 0.692929 Cl\n0.344098 0.497716 0.192929 Cl\n0.844098 0.502284 0.307071 Cl\n0.840143 0.829415 0.876135 Cl\n0.340143 0.170585 0.623865 Cl\n0.159857 0.170585 0.123865 Cl\n0.659857 0.829415 0.376135 Cl\n0.842963 0.614733 0.022713 O\n0.342963 0.385267 0.477287 O\n0.157037 0.385267 0.977287 O\n0.657037 0.614733 0.522713 O\n0.646684 0.377929 0.970480 O\n0.146684 0.622071 0.529520 O\n0.353316 0.622071 0.029520 O\n0.853316 0.377929 0.470480 O\n0.950737 0.454029 0.910718 O\n0.450737 0.545971 0.589282 O\n0.049263 0.545971 0.089282 O\n0.549263 0.454029 0.410718 O\n0.552710 0.681640 0.956867 O\n0.052710 0.318360 0.543133 O\n0.447290 0.318360 0.043133 O\n0.947290 0.681640 0.456867 O\n",
"nsites": 104,
"nelements": 6,
"elements": [
"Fe",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Fe-H-N-O",
"density": 1.4013513643532822,
"density_atomic": 0.07594541009809788,
"volume": 1369.4046798307402,
"volume_molar": 7.929565133984087,
"formula_full": "Fe4 H48 C24 N4 Cl8 O16",
"formula_reduced": "FeH12C6N(ClO2)2",
"formula_anonymous": "ABC2D4E6F12",
"energy": -615.89213909,
"energy_per_atom": -5.922039798942308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -589.52013909,
"band_gap": 2.4976000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0662242,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.582000Z",
"spacegroup": 14
}
]
}