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{
"id": "mp-555067",
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"structure_string": "As4 C16 S16 N16 Cl8 O8 F20\n1.0\n11.245732 0.000000 0.000000\n0.000000 12.016668 0.000000\n0.000000 7.453555 12.162174\nAs C S N Cl O F\n4 16 16 16 8 8 20\ndirect\n0.748442 0.445245 0.309242 As\n0.751558 0.445245 0.809242 As\n0.251558 0.554755 0.690758 As\n0.248442 0.554755 0.190758 As\n0.434539 0.733572 0.207521 C\n0.391596 0.115237 0.672608 C\n0.987349 0.239411 0.214152 C\n0.193601 0.009892 0.204097 C\n0.693601 0.990108 0.295903 C\n0.565461 0.266428 0.792479 C\n0.891596 0.884763 0.827392 C\n0.512651 0.239411 0.714152 C\n0.108404 0.115237 0.172608 C\n0.306399 0.009892 0.704097 C\n0.012651 0.760589 0.785848 C\n0.608404 0.884763 0.327392 C\n0.487349 0.760589 0.285848 C\n0.065461 0.733572 0.707521 C\n0.806399 0.990108 0.795903 C\n0.934539 0.266428 0.292479 C\n0.686057 0.925242 0.492451 S\n0.813943 0.925242 0.992451 S\n0.351826 0.577410 0.391356 S\n0.426406 0.195008 0.532090 S\n0.926406 0.804992 0.967910 S\n0.039664 0.297071 0.647763 S\n0.148174 0.577410 0.891356 S\n0.073594 0.195008 0.032090 S\n0.573594 0.804992 0.467910 S\n0.460336 0.297071 0.147763 S\n0.313943 0.074758 0.507549 S\n0.648174 0.422590 0.608644 S\n0.186057 0.074758 0.007549 S\n0.539664 0.702929 0.852237 S\n0.960336 0.702929 0.352237 S\n0.851826 0.422590 0.108644 S\n0.857712 0.365433 0.244896 N\n0.235004 0.983945 0.132542 N\n0.934124 0.858539 0.755622 N\n0.735004 0.016055 0.367458 N\n0.565876 0.858539 0.255622 N\n0.434124 0.141461 0.744378 N\n0.052447 0.678901 0.888505 N\n0.065876 0.141461 0.244378 N\n0.947553 0.321099 0.111495 N\n0.552447 0.321099 0.611495 N\n0.357712 0.634567 0.255104 N\n0.642288 0.365433 0.744896 N\n0.447553 0.678901 0.388505 N\n0.764996 0.016055 0.867458 N\n0.142288 0.634567 0.755104 N\n0.264996 0.983945 0.632542 N\n0.762198 0.082131 0.661632 Cl\n0.966550 0.180368 0.426947 Cl\n0.737802 0.082131 0.161632 Cl\n0.237802 0.917869 0.338368 Cl\n0.466550 0.819632 0.073053 Cl\n0.033450 0.819632 0.573053 Cl\n0.533450 0.180368 0.926947 Cl\n0.262198 0.917869 0.838368 Cl\n0.526202 0.814444 0.741349 O\n0.863308 0.705082 0.418215 O\n0.026202 0.185556 0.758651 O\n0.363308 0.294918 0.081785 O\n0.973798 0.814444 0.241349 O\n0.136692 0.294918 0.581785 O\n0.636692 0.705082 0.918215 O\n0.473798 0.185556 0.258651 O\n0.805400 0.286929 0.901136 F\n0.305400 0.713071 0.598864 F\n0.644424 0.465443 0.208688 F\n0.310957 0.401413 0.287218 F\n0.194600 0.713071 0.098864 F\n0.360710 0.575426 0.096453 F\n0.855576 0.465443 0.708688 F\n0.651348 0.515389 0.360861 F\n0.689043 0.598587 0.712782 F\n0.189043 0.401413 0.787218 F\n0.694600 0.286929 0.401136 F\n0.139290 0.575426 0.596453 F\n0.860710 0.424574 0.403547 F\n0.639290 0.424574 0.903547 F\n0.348652 0.484611 0.639139 F\n0.151348 0.484611 0.139139 F\n0.810957 0.598587 0.212782 F\n0.848652 0.515389 0.860861 F\n0.355576 0.534557 0.791312 F\n0.144424 0.534557 0.291312 F\n",
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"elements": [
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"density_atomic": 0.05354262604102516,
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"formula_full": "As4 C16 S16 N16 Cl8 O8 F20",
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"formula_anonymous": "AB2C2D4E4F4G5",
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},
{
"id": "mp-1204771",
"created_at": "2022-09-04T14:43:09.519986Z",
"structure_string": "H26 Ru2 C10 S2 N4 Cl6 O6\n1.0\n8.011983 0.000000 0.000000\n-0.614911 10.067461 0.000000\n-3.678960 -0.770732 9.735813\nH Ru C S N Cl O\n26 2 10 2 4 6 6\ndirect\n0.179333 0.871543 0.619642 H\n0.820667 0.128457 0.380358 H\n0.179702 0.771568 0.759074 H\n0.820298 0.228432 0.240926 H\n0.062339 0.705119 0.584641 H\n0.937661 0.294881 0.415359 H\n0.879065 0.065564 0.767930 H\n0.120935 0.934436 0.232070 H\n0.068755 0.982344 0.868248 H\n0.931245 0.017656 0.131752 H\n0.079733 0.071160 0.723667 H\n0.920267 0.928840 0.276333 H\n0.704649 0.451685 0.833480 H\n0.295351 0.548315 0.166520 H\n0.643894 0.260521 0.895036 H\n0.356106 0.739479 0.104964 H\n0.460530 0.241554 0.954464 H\n0.539470 0.758446 0.045536 H\n0.430416 0.190091 0.780194 H\n0.569584 0.809909 0.219806 H\n0.182070 0.376231 0.692828 H\n0.817930 0.623769 0.307172 H\n0.216322 0.382034 0.872386 H\n0.783678 0.617966 0.127614 H\n0.251592 0.530890 0.794592 H\n0.748408 0.469110 0.205408 H\n0.709229 0.729847 0.711975 Ru\n0.290771 0.270153 0.288025 Ru\n0.569994 0.485421 0.810108 C\n0.430006 0.514579 0.189892 C\n0.104131 0.795778 0.654440 C\n0.895869 0.204222 0.345560 C\n0.993799 0.013008 0.765929 C\n0.006201 0.986992 0.234071 C\n0.499118 0.264618 0.866466 C\n0.500882 0.735382 0.133534 C\n0.263779 0.423598 0.794926 C\n0.736221 0.576402 0.205074 C\n0.903661 0.869371 0.648009 S\n0.096339 0.130629 0.351991 S\n0.534720 0.758274 0.559896 N\n0.465280 0.241726 0.440104 N\n0.450639 0.397520 0.826647 N\n0.549361 0.602480 0.173353 N\n0.790683 0.540385 0.604159 Cl\n0.209317 0.459615 0.395841 Cl\n0.628109 0.909242 0.835658 Cl\n0.371891 0.090758 0.164342 Cl\n0.947510 0.701046 0.914713 Cl\n0.052490 0.298954 0.085287 Cl\n0.818139 0.913735 0.508872 O\n0.181861 0.086265 0.491128 O\n0.533105 0.601218 0.772347 O\n0.466895 0.398782 0.227653 O\n0.423915 0.782869 0.459038 O\n0.576085 0.217131 0.540962 O\n",
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"elements": [
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"formula_full": "H26 Ru2 C10 S2 N4 Cl6 O6",
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"updated_at": "2021-11-28T01:36:08.656000Z",
"spacegroup": 2
},
{
"id": "mp-1181575",
"created_at": "2022-09-04T14:42:23.610951Z",
"structure_string": "K3 Na8 Fe1 H12 S6 N2 O36\n1.0\n8.972496 -5.531882 0.000000\n8.972496 5.531882 0.000000\n5.561883 0.000000 8.953930\nK Na Fe H S N O\n3 8 1 12 6 2 36\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.872833 0.872833 0.872833 Na\n0.127167 0.127167 0.127167 Na\n0.726811 0.736759 0.265691 Na\n0.265691 0.726811 0.736759 Na\n0.736759 0.265691 0.726811 Na\n0.273189 0.263241 0.734309 Na\n0.734309 0.273189 0.263241 Na\n0.263241 0.734309 0.273189 Na\n0.000000 0.000000 0.000000 Fe\n0.611498 0.769903 0.037048 H\n0.037048 0.611498 0.769903 H\n0.769903 0.037048 0.611498 H\n0.388502 0.230097 0.962952 H\n0.962952 0.388502 0.230097 H\n0.230097 0.962952 0.388502 H\n0.751720 0.630070 0.036096 H\n0.036096 0.751720 0.630070 H\n0.630070 0.036096 0.751720 H\n0.248280 0.369930 0.963904 H\n0.963904 0.248280 0.369930 H\n0.369930 0.963904 0.248280 H\n0.900050 0.890554 0.377034 S\n0.377034 0.900050 0.890554 S\n0.890554 0.377034 0.900050 S\n0.099950 0.109446 0.622966 S\n0.622966 0.099950 0.109446 S\n0.109446 0.622966 0.099950 S\n0.572928 0.572928 0.572928 N\n0.427072 0.427072 0.427072 N\n0.991256 0.948425 0.213561 O\n0.213561 0.991256 0.948425 O\n0.948425 0.213561 0.991256 O\n0.008744 0.051575 0.786439 O\n0.786439 0.008744 0.051575 O\n0.051575 0.786439 0.008744 O\n0.808430 0.812474 0.386664 O\n0.386664 0.808430 0.812474 O\n0.812474 0.386664 0.808430 O\n0.191571 0.187526 0.613336 O\n0.613336 0.191571 0.187526 O\n0.187526 0.613336 0.191571 O\n0.011715 0.786261 0.457161 O\n0.457161 0.011715 0.786261 O\n0.786261 0.457161 0.011715 O\n0.988285 0.213739 0.542839 O\n0.542839 0.988285 0.213739 O\n0.213739 0.542839 0.988285 O\n0.804674 0.021288 0.432474 O\n0.432474 0.804674 0.021288 O\n0.021288 0.432474 0.804674 O\n0.195326 0.978712 0.567526 O\n0.567526 0.195326 0.978712 O\n0.978712 0.567526 0.195326 O\n0.729905 0.048349 0.711818 O\n0.711818 0.729905 0.048349 O\n0.048349 0.711818 0.729905 O\n0.270095 0.951651 0.288182 O\n0.288182 0.270095 0.951651 O\n0.951651 0.288182 0.270095 O\n0.705259 0.508655 0.504407 O\n0.504407 0.705259 0.508655 O\n0.508655 0.504407 0.705259 O\n0.294741 0.491345 0.495593 O\n0.495593 0.294741 0.491345 O\n0.491345 0.495593 0.294741 O\n",
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"formula_full": "K3 Na8 Fe1 H12 S6 N2 O36",
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},
{
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"created_at": "2022-09-04T14:48:21.526809Z",
"structure_string": "Sb4 H10 C6 S2 Cl12 O10 F6\n1.0\n14.480530 0.000000 0.000000\n0.000000 7.069092 0.000000\n0.000000 2.615496 9.694213\nSb H C S Cl O F\n4 10 6 2 12 10 6\ndirect\n0.361270 0.660260 0.727167 Sb\n0.861270 0.339740 0.272833 Sb\n0.638730 0.339740 0.272833 Sb\n0.138730 0.660260 0.727167 Sb\n0.311512 0.132483 0.660408 H\n0.811512 0.867517 0.339592 H\n0.688488 0.867517 0.339592 H\n0.188488 0.132483 0.660408 H\n0.250000 0.301766 0.426875 H\n0.750000 0.698234 0.573125 H\n0.188044 0.087550 0.419151 H\n0.688044 0.912450 0.580849 H\n0.811956 0.912450 0.580849 H\n0.311956 0.087550 0.419151 H\n0.250000 0.080044 0.616797 C\n0.750000 0.919956 0.383203 C\n0.250000 0.140710 0.461070 C\n0.750000 0.859290 0.538930 C\n0.250000 0.915846 0.078812 C\n0.750000 0.084154 0.921188 C\n0.250000 0.678188 0.026302 S\n0.750000 0.321812 0.973698 S\n0.384754 0.641322 0.500325 Cl\n0.884754 0.358678 0.499675 Cl\n0.615246 0.358678 0.499675 Cl\n0.115246 0.641322 0.500325 Cl\n0.458323 0.400057 0.830654 Cl\n0.958323 0.599943 0.169346 Cl\n0.541677 0.599943 0.169346 Cl\n0.041677 0.400057 0.830654 Cl\n0.470073 0.908333 0.716647 Cl\n0.970073 0.091667 0.283353 Cl\n0.529927 0.091667 0.283353 Cl\n0.029927 0.908333 0.716647 Cl\n0.250000 0.864552 0.672675 O\n0.750000 0.135448 0.327325 O\n0.250000 0.492940 0.762338 O\n0.750000 0.507060 0.237662 O\n0.335638 0.695092 0.940322 O\n0.835638 0.304908 0.059678 O\n0.664362 0.304908 0.059678 O\n0.164362 0.695092 0.940322 O\n0.250000 0.524774 0.151241 O\n0.750000 0.475226 0.848759 O\n0.250000 0.069450 0.966660 F\n0.750000 0.930550 0.033340 F\n0.325961 0.922520 0.154986 F\n0.825961 0.077480 0.845014 F\n0.674039 0.077480 0.845014 F\n0.174039 0.922520 0.154986 F\n",
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"formula_full": "Sb4 H10 C6 S2 Cl12 O10 F6",
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},
{
"id": "mp-1194814",
"created_at": "2022-09-04T14:44:20.501153Z",
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},
{
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H\n0.941288 0.355735 0.127869 H\n0.441288 0.644265 0.372131 H\n0.058712 0.644265 0.872131 H\n0.558712 0.355735 0.627869 H\n0.962817 0.410303 0.062238 H\n0.462817 0.589697 0.437762 H\n0.037183 0.589697 0.937762 H\n0.537183 0.410303 0.562238 H\n0.281692 0.247921 0.119361 H\n0.781692 0.752079 0.380638 H\n0.718308 0.752079 0.880638 H\n0.218308 0.247921 0.619362 H\n0.382686 0.349034 0.162501 H\n0.882686 0.650966 0.337499 H\n0.617314 0.650966 0.837499 H\n0.117314 0.349034 0.662501 H\n0.212464 0.290989 0.182418 H\n0.712464 0.709011 0.317582 H\n0.787536 0.709011 0.817582 H\n0.287536 0.290989 0.682418 H\n0.622800 0.710482 0.211830 H\n0.122800 0.289518 0.288170 H\n0.377200 0.289518 0.788170 H\n0.877200 0.710482 0.711830 H\n0.720405 0.764834 0.156923 H\n0.220405 0.235166 0.343077 H\n0.279595 0.235166 0.843077 H\n0.779595 0.764834 0.656923 H\n0.564544 0.848431 0.179115 H\n0.064544 0.151569 0.320885 H\n0.435456 0.151569 0.820885 H\n0.935456 0.848431 0.679115 H\n0.396495 0.692119 0.048623 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Pt\n0.821476 0.233782 0.812910 Pt\n0.321476 0.766218 0.687090 Pt\n0.180096 0.481465 0.120014 Pt\n0.680096 0.518535 0.379986 Pt\n0.819904 0.518535 0.879986 Pt\n0.319904 0.481465 0.620014 Pt\n0.263261 0.934046 0.163704 C\n0.763261 0.065954 0.336296 C\n0.736739 0.065954 0.836296 C\n0.236739 0.934046 0.663704 C\n0.268533 0.791972 0.260296 C\n0.768533 0.208028 0.239704 C\n0.731467 0.208028 0.739704 C\n0.231467 0.791972 0.760296 C\n0.013853 0.875101 0.215354 C\n0.513853 0.124899 0.284646 C\n0.986147 0.124899 0.784646 C\n0.486147 0.875101 0.715354 C\n0.269212 0.440003 0.047615 C\n0.769212 0.559997 0.452385 C\n0.730788 0.559997 0.952385 C\n0.230788 0.440003 0.547615 C\n0.016213 0.366683 0.095382 C\n0.516213 0.633317 0.404618 C\n0.983787 0.633317 0.904618 C\n0.483787 0.366683 0.595382 C\n0.275265 0.323348 0.149135 C\n0.775265 0.676652 0.350865 C\n0.724735 0.676652 0.850865 C\n0.224735 0.323348 0.649135 C\n0.613292 0.756043 0.173965 C\n0.113292 0.243957 0.326035 C\n0.386708 0.243957 0.826035 C\n0.886708 0.756043 0.673965 C\n0.484499 0.736074 0.070384 C\n0.984499 0.263926 0.429616 C\n0.515501 0.263926 0.929616 C\n0.015501 0.736074 0.570384 C\n0.621015 0.524058 0.119579 C\n0.121015 0.475942 0.380421 C\n0.378985 0.475942 0.880421 C\n0.878985 0.524058 0.619579 C\n0.803506 0.063785 0.044874 C\n0.303506 0.936215 0.455126 C\n0.196494 0.936215 0.955126 C\n0.696494 0.063785 0.544874 C\n0.055892 0.709967 0.086848 I\n0.555892 0.290033 0.413152 I\n0.944108 0.290033 0.913152 I\n0.444108 0.709967 0.586848 I\n0.054152 0.538788 0.218773 I\n0.554152 0.461212 0.281227 I\n0.945848 0.461212 0.781227 I\n0.445848 0.538788 0.718773 I\n0.350546 0.621256 0.156373 N\n0.850546 0.378744 0.343627 N\n0.649454 0.378744 0.843627 N\n0.149454 0.621256 0.656373 N\n0.648365 0.110428 0.080235 Cl\n0.148365 0.889572 0.419765 Cl\n0.351635 0.889572 0.919765 Cl\n0.851635 0.110428 0.580235 Cl\n0.764772 0.956782 0.992762 Cl\n0.264772 0.043218 0.507238 Cl\n0.235228 0.043218 0.007238 Cl\n0.735228 0.956782 0.492762 Cl\n",
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},
{
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"created_at": "2022-09-04T14:46:12.336837Z",
"structure_string": "Rb8 Na4 Mn4 H24 C20 N22 O12\n1.0\n0.000000 0.000000 9.451316\n9.066426 8.742503 0.000000\n-9.066426 8.742503 0.000000\nRb Na Mn H C N O\n8 4 4 24 20 22 12\ndirect\n0.724420 0.304808 0.304808 Rb\n0.275580 0.695192 0.695192 Rb\n0.224420 0.195192 0.195192 Rb\n0.775580 0.804808 0.804808 Rb\n0.500000 0.271434 0.728566 Rb\n0.000000 0.771434 0.228566 Rb\n0.500000 0.728566 0.271434 Rb\n0.000000 0.228566 0.771434 Rb\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.672979 0.551651 0.551651 Mn\n0.327021 0.448349 0.448349 Mn\n0.172979 0.948349 0.948349 Mn\n0.827021 0.051651 0.051651 Mn\n0.740673 0.059522 0.643531 H\n0.259327 0.356469 0.940478 H\n0.240673 0.856469 0.440478 H\n0.759327 0.559522 0.143531 H\n0.259327 0.940478 0.356469 H\n0.740673 0.643531 0.059522 H\n0.759327 0.143531 0.559522 H\n0.240673 0.440478 0.856469 H\n0.696019 0.976319 0.320116 H\n0.303981 0.679884 0.023681 H\n0.196019 0.179884 0.523681 H\n0.803981 0.476319 0.820116 H\n0.303981 0.023681 0.679884 H\n0.696019 0.320116 0.976319 H\n0.803981 0.820116 0.476319 H\n0.196019 0.523681 0.179884 H\n0.550456 0.989454 0.266927 H\n0.449544 0.733073 0.010546 H\n0.050456 0.233073 0.510546 H\n0.949544 0.489454 0.766927 H\n0.449544 0.010546 0.733073 H\n0.550456 0.266927 0.989454 H\n0.949544 0.766927 0.489454 H\n0.050456 0.510546 0.233073 H\n0.871707 0.614276 0.614276 C\n0.128293 0.385724 0.385724 C\n0.371707 0.885724 0.885724 C\n0.628293 0.114276 0.114276 C\n0.749599 0.381137 0.565385 C\n0.250401 0.434615 0.618863 C\n0.249599 0.934615 0.118863 C\n0.750401 0.881137 0.065385 C\n0.250401 0.618863 0.434615 C\n0.749599 0.565385 0.381137 C\n0.750401 0.065385 0.881137 C\n0.249599 0.118863 0.934615 C\n0.596509 0.724146 0.545958 C\n0.403491 0.454042 0.275854 C\n0.096509 0.954042 0.775854 C\n0.903491 0.224146 0.045958 C\n0.403491 0.275854 0.454042 C\n0.596509 0.545958 0.724146 C\n0.903491 0.045958 0.224146 C\n0.096509 0.775854 0.954042 C\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.970284 0.655415 0.655415 N\n0.029716 0.344585 0.344585 N\n0.470284 0.844585 0.844585 N\n0.529716 0.155415 0.155415 N\n0.779328 0.291457 0.576393 N\n0.220672 0.423607 0.708543 N\n0.279328 0.923607 0.208543 N\n0.720672 0.791457 0.076393 N\n0.220672 0.708543 0.423607 N\n0.779328 0.576393 0.291457 N\n0.720672 0.076393 0.791457 N\n0.279328 0.208543 0.923607 N\n0.571739 0.815496 0.540635 N\n0.428261 0.459365 0.184504 N\n0.071739 0.959365 0.684504 N\n0.928261 0.315496 0.040635 N\n0.428261 0.184504 0.459365 N\n0.571739 0.540635 0.815496 N\n0.928261 0.040635 0.315496 N\n0.071739 0.684504 0.959365 N\n0.750000 0.065539 0.565539 O\n0.250000 0.434461 0.934461 O\n0.250000 0.934461 0.434461 O\n0.750000 0.565539 0.065539 O\n0.597159 0.953419 0.324823 O\n0.402841 0.675177 0.046581 O\n0.097159 0.175177 0.546581 O\n0.902841 0.453419 0.824823 O\n0.402841 0.046581 0.675177 O\n0.597159 0.324823 0.953419 O\n0.902841 0.824823 0.453419 O\n0.097159 0.546581 0.175177 O\n",
"nsites": 94,
"nelements": 7,
"elements": [
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"Na",
"Mn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mn-N-Na-O-Rb",
"density": 1.9505953473964655,
"density_atomic": 0.0627384323722165,
"volume": 1498.2841688219735,
"volume_molar": 9.59880655651652,
"formula_full": "Rb8 Na4 Mn4 H24 C20 N22 O12",
"formula_reduced": "Rb4Na2Mn2H12C10N11O6",
"formula_anonymous": "A2B2C4D6E10F11G12",
"energy": -609.85993991,
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"formation_energy": null,
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"energy_uncorrected": -587.00193991,
"band_gap": 0.6684,
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"total_magnetization": 14.0612983,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.379000Z",
"spacegroup": 64
},
{
"id": "mp-555563",
"created_at": "2022-09-04T14:44:53.670588Z",
"structure_string": "P8 H48 C16 S16 N8 Cl16 O32\n1.0\n7.829641 0.000000 0.000000\n0.000000 11.385727 0.000000\n0.000000 5.177052 24.114053\nP H C S N Cl O\n8 48 16 16 8 16 32\ndirect\n0.789619 0.456625 0.307657 P\n0.254166 0.557225 0.192211 P\n0.754166 0.942775 0.807789 P\n0.745834 0.442775 0.807789 P\n0.289619 0.043375 0.692343 P\n0.710381 0.956625 0.307657 P\n0.210381 0.543375 0.692343 P\n0.245834 0.057225 0.192211 P\n0.870336 0.908652 0.145950 H\n0.804566 0.960905 0.455052 H\n0.663262 0.685068 0.921017 H\n0.304566 0.539095 0.544948 H\n0.899008 0.409035 0.486489 H\n0.630669 0.171870 0.955228 H\n0.370336 0.591348 0.854050 H\n0.823689 0.187865 0.993719 H\n0.619657 0.478106 0.072504 H\n0.303180 0.998846 0.886750 H\n0.171981 0.275523 0.311912 H\n0.836083 0.798735 0.615651 H\n0.323689 0.312135 0.006281 H\n0.203579 0.171806 0.490449 H\n0.336083 0.701265 0.384349 H\n0.844763 0.205874 0.641950 H\n0.176311 0.812135 0.006281 H\n0.328019 0.775523 0.311912 H\n0.695434 0.460905 0.455052 H\n0.380343 0.521894 0.927496 H\n0.344763 0.294126 0.358050 H\n0.796421 0.828194 0.509551 H\n0.196820 0.498846 0.886750 H\n0.600992 0.909035 0.486489 H\n0.119657 0.021894 0.927496 H\n0.880343 0.978106 0.072504 H\n0.296421 0.671806 0.490449 H\n0.195434 0.039095 0.544948 H\n0.399008 0.090965 0.513511 H\n0.663917 0.298735 0.615651 H\n0.100992 0.590965 0.513511 H\n0.655237 0.705874 0.641950 H\n0.828019 0.724477 0.688088 H\n0.671981 0.224477 0.688088 H\n0.336738 0.314932 0.078983 H\n0.836738 0.185068 0.921017 H\n0.869331 0.671870 0.955228 H\n0.629664 0.408652 0.145950 H\n0.129664 0.091348 0.854050 H\n0.130669 0.328130 0.044772 H\n0.803180 0.501154 0.113250 H\n0.369331 0.828130 0.044772 H\n0.155237 0.794126 0.358050 H\n0.163917 0.201265 0.384349 H\n0.703579 0.328194 0.509551 H\n0.696820 0.001154 0.113250 H\n0.163262 0.814932 0.078983 H\n0.676311 0.687865 0.993719 H\n0.706626 0.219182 0.645631 C\n0.206626 0.280818 0.354369 C\n0.664381 0.486573 0.113612 C\n0.335619 0.513427 0.886388 C\n0.227566 0.617072 0.525624 C\n0.772434 0.382928 0.474376 C\n0.258795 0.289045 0.046558 C\n0.727566 0.882928 0.474376 C\n0.758795 0.210955 0.953442 C\n0.241205 0.789045 0.046558 C\n0.793374 0.719182 0.645631 C\n0.272434 0.117072 0.525624 C\n0.835619 0.986573 0.113612 C\n0.293374 0.780818 0.354369 C\n0.164381 0.013427 0.886388 C\n0.741205 0.710955 0.953442 C\n0.891657 0.590434 0.629388 S\n0.574068 0.617104 0.130600 S\n0.297585 0.212351 0.573374 S\n0.608343 0.090434 0.629388 S\n0.757806 0.869612 0.938500 S\n0.797585 0.287649 0.426626 S\n0.202415 0.712351 0.573374 S\n0.257806 0.630388 0.061500 S\n0.702415 0.787649 0.426626 S\n0.425932 0.382896 0.869400 S\n0.242194 0.130388 0.061500 S\n0.108343 0.409566 0.370612 S\n0.074068 0.882896 0.869400 S\n0.925932 0.117104 0.130600 S\n0.742194 0.369612 0.938500 S\n0.391657 0.909566 0.370612 S\n0.853656 0.902694 0.873058 N\n0.609289 0.881365 0.368718 N\n0.890711 0.381365 0.368718 N\n0.353656 0.597306 0.126942 N\n0.146344 0.097306 0.126942 N\n0.646344 0.402694 0.873058 N\n0.109289 0.618635 0.631282 N\n0.390711 0.118635 0.631282 N\n0.320829 0.684069 0.721843 Cl\n0.875623 0.600093 0.812780 Cl\n0.576146 0.524323 0.339788 Cl\n0.452573 0.173362 0.182001 Cl\n0.547427 0.826638 0.817999 Cl\n0.624377 0.100093 0.812780 Cl\n0.047427 0.673362 0.182001 Cl\n0.952573 0.326638 0.817999 Cl\n0.076146 0.975677 0.660212 Cl\n0.375623 0.899907 0.187220 Cl\n0.923854 0.024323 0.339788 Cl\n0.124377 0.399907 0.187220 Cl\n0.820829 0.815931 0.278157 Cl\n0.679171 0.315931 0.278157 Cl\n0.423854 0.475677 0.660212 Cl\n0.179171 0.184069 0.721843 Cl\n0.876823 0.907504 0.976111 O\n0.862947 0.488246 0.674241 O\n0.632651 0.254797 0.408824 O\n0.849702 0.582977 0.573341 O\n0.637053 0.988246 0.674241 O\n0.623177 0.407504 0.976111 O\n0.618294 0.720634 0.088357 O\n0.118294 0.779366 0.911643 O\n0.376823 0.592496 0.023889 O\n0.381706 0.279366 0.911643 O\n0.421498 0.304759 0.552653 O\n0.881706 0.220634 0.088357 O\n0.909976 0.422237 0.931394 O\n0.367349 0.745203 0.591176 O\n0.123177 0.092496 0.023889 O\n0.590024 0.922237 0.931394 O\n0.409976 0.077763 0.068606 O\n0.150298 0.417023 0.426659 O\n0.106554 0.882763 0.811863 O\n0.606554 0.617237 0.188137 O\n0.078502 0.804759 0.552653 O\n0.393446 0.382763 0.811863 O\n0.578502 0.695241 0.447347 O\n0.362947 0.011754 0.325759 O\n0.137053 0.511754 0.325759 O\n0.893446 0.117237 0.188137 O\n0.650298 0.082977 0.573341 O\n0.090024 0.577763 0.068606 O\n0.921498 0.195241 0.447347 O\n0.867349 0.754797 0.408824 O\n0.349702 0.917023 0.426659 O\n0.132651 0.245203 0.591176 O\n",
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"elements": [
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"N",
"Cl",
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],
"chemical_system": "C-Cl-H-N-O-P-S",
"density": 1.6937469195950663,
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"volume": 2149.6751048248557,
"volume_molar": 8.990031992724331,
"formula_full": "P8 H48 C16 S16 N8 Cl16 O32",
"formula_reduced": "PH6C2S2N(ClO2)2",
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"energy": -783.25087265,
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"updated_at": "2021-11-28T01:36:39.673000Z",
"spacegroup": 14
}
]
}