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{
"id": "mp-1197878",
"created_at": "2022-09-04T14:40:08.701098Z",
"structure_string": "Sm4 P8 H64 C24 N4 O52\n1.0\n8.979673 0.000000 0.000000\n0.000000 13.030450 0.000000\n0.000000 5.883511 13.613780\nSm P H C N O\n4 8 64 24 4 52\ndirect\n0.247595 0.910192 0.165823 Sm\n0.747595 0.089808 0.334177 Sm\n0.752405 0.089808 0.834177 Sm\n0.252405 0.910192 0.665823 Sm\n0.394211 0.170431 0.191985 P\n0.894211 0.829569 0.308015 P\n0.605789 0.829569 0.808015 P\n0.105789 0.170431 0.691985 P\n0.894272 0.378372 0.286259 P\n0.394272 0.621628 0.213741 P\n0.105728 0.621628 0.713741 P\n0.605728 0.378372 0.786259 P\n0.758367 0.448677 0.147727 H\n0.258367 0.551323 0.352273 H\n0.241633 0.551323 0.852273 H\n0.741633 0.448677 0.647727 H\n0.438802 0.885562 0.345399 H\n0.938802 0.114438 0.154601 H\n0.561198 0.114438 0.654601 H\n0.061198 0.885562 0.845399 H\n0.351198 0.771510 0.382945 H\n0.851198 0.228490 0.117055 H\n0.648802 0.228490 0.617055 H\n0.148802 0.771510 0.882945 H\n0.375336 0.730510 0.531020 H\n0.875336 0.269490 0.968980 H\n0.624664 0.269490 0.468980 H\n0.124664 0.730510 0.031020 H\n0.254371 0.640789 0.542127 H\n0.754371 0.359211 0.957873 H\n0.745629 0.359211 0.457873 H\n0.245629 0.640789 0.042127 H\n0.527023 0.493767 0.108794 H\n0.027023 0.506233 0.391206 H\n0.472977 0.506233 0.891206 H\n0.972977 0.493767 0.608794 H\n0.075969 0.220011 0.234751 H\n0.575969 0.779989 0.265249 H\n0.924031 0.779989 0.765249 H\n0.424031 0.220011 0.734751 H\n0.284174 0.175131 0.340765 H\n0.784174 0.824869 0.159235 H\n0.715826 0.824869 0.659235 H\n0.215826 0.175131 0.840765 H\n0.371209 0.305124 0.264976 H\n0.871209 0.694876 0.235024 H\n0.628791 0.694876 0.735024 H\n0.128791 0.305124 0.764976 H\n0.158127 0.425668 0.261990 H\n0.658127 0.574332 0.238010 H\n0.841873 0.574332 0.738010 H\n0.341873 0.425668 0.761990 H\n0.121774 0.295989 0.362261 H\n0.621774 0.704011 0.137739 H\n0.878226 0.704011 0.637739 H\n0.378226 0.295989 0.862261 H\n0.044526 0.388569 0.092611 H\n0.544526 0.611431 0.407389 H\n0.955474 0.611431 0.907389 H\n0.455474 0.388569 0.592611 H\n0.227854 0.431970 0.110720 H\n0.727854 0.568030 0.389280 H\n0.772146 0.568030 0.889280 H\n0.272146 0.431970 0.610720 H\n0.155676 0.225483 0.065106 H\n0.655676 0.774517 0.434894 H\n0.844324 0.774517 0.934894 H\n0.344324 0.225483 0.565106 H\n0.220450 0.358348 0.979630 H\n0.720450 0.641652 0.520370 H\n0.779550 0.641652 0.020370 H\n0.279550 0.358348 0.479630 H\n0.570827 0.383922 0.093715 H\n0.070827 0.616078 0.406285 H\n0.429173 0.616078 0.906285 H\n0.929173 0.383922 0.593715 H\n0.300614 0.236204 0.265119 C\n0.800614 0.763796 0.234881 C\n0.699386 0.763796 0.734881 C\n0.199386 0.236204 0.765119 C\n0.094195 0.347566 0.285393 C\n0.594195 0.652434 0.214607 C\n0.905805 0.652434 0.714607 C\n0.405805 0.347566 0.785393 C\n0.158032 0.360184 0.117201 C\n0.658032 0.639816 0.382799 C\n0.841968 0.639816 0.882799 C\n0.341968 0.360184 0.617201 C\n0.221062 0.300015 0.056806 C\n0.721062 0.699985 0.443194 C\n0.778938 0.699985 0.943194 C\n0.278938 0.300015 0.556806 C\n0.011455 0.947785 0.988042 C\n0.511455 0.052215 0.511958 C\n0.988545 0.052215 0.011958 C\n0.488545 0.947785 0.488042 C\n0.440909 0.034664 0.961988 C\n0.940909 0.965336 0.538012 C\n0.559091 0.965336 0.038012 C\n0.059091 0.034664 0.461988 C\n0.150179 0.285368 0.225326 N\n0.650179 0.714632 0.274674 N\n0.849821 0.714632 0.774674 N\n0.349821 0.285368 0.725326 N\n0.558188 0.163575 0.214878 O\n0.058188 0.836425 0.285122 O\n0.441812 0.836425 0.785122 O\n0.941812 0.163575 0.714878 O\n0.310338 0.066775 0.201086 O\n0.810338 0.933225 0.298914 O\n0.689662 0.933225 0.798914 O\n0.189662 0.066775 0.701086 O\n0.375998 0.267129 0.082508 O\n0.875998 0.732871 0.417492 O\n0.624002 0.732871 0.917492 O\n0.124002 0.267129 0.582508 O\n0.803473 0.272037 0.314643 O\n0.303473 0.727963 0.185357 O\n0.196527 0.727963 0.685357 O\n0.696527 0.272037 0.814643 O\n0.858707 0.460652 0.176488 O\n0.358707 0.539348 0.323512 O\n0.141293 0.539348 0.823512 O\n0.641293 0.460652 0.676488 O\n0.886028 0.436978 0.356562 O\n0.386028 0.563022 0.143438 O\n0.113972 0.563022 0.643438 O\n0.613972 0.436978 0.856562 O\n0.960709 0.953941 0.906093 O\n0.460709 0.046059 0.593907 O\n0.039291 0.046059 0.093907 O\n0.539291 0.953941 0.406093 O\n0.078210 0.865215 0.051557 O\n0.578210 0.134785 0.448443 O\n0.921790 0.134785 0.948443 O\n0.421790 0.865215 0.551557 O\n0.485732 0.086730 0.874557 O\n0.985732 0.913270 0.625443 O\n0.514268 0.913270 0.125443 O\n0.014268 0.086730 0.374557 O\n0.309841 0.034248 0.993330 O\n0.809841 0.965752 0.506670 O\n0.690159 0.965752 0.006670 O\n0.190159 0.034248 0.493330 O\n0.390883 0.832170 0.321480 O\n0.890883 0.167830 0.178520 O\n0.609117 0.167830 0.678520 O\n0.109117 0.832170 0.821480 O\n0.341370 0.678537 0.501871 O\n0.841370 0.321463 0.998129 O\n0.658630 0.321463 0.498129 O\n0.158630 0.678537 0.001871 O\n0.611596 0.453345 0.093665 O\n0.111596 0.546655 0.406335 O\n0.388404 0.546655 0.906335 O\n0.888404 0.453345 0.593665 O\n",
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"elements": [
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],
"chemical_system": "C-H-N-O-P-Sm",
"density": 2.178686678094065,
"density_atomic": 0.0979322954879626,
"volume": 1592.9372350837505,
"volume_molar": 6.149289904820229,
"formula_full": "Sm4 P8 H64 C24 N4 O52",
"formula_reduced": "SmP2H16C6NO13",
"formula_anonymous": "ABC2D6E13F16",
"energy": -997.27093493,
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"total_magnetization": 1.35e-05,
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"updated_at": "2021-11-28T01:34:52.763000Z",
"spacegroup": 14
},
{
"id": "mp-1234671",
"created_at": "2022-09-04T14:40:09.500345Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.602405 0.469380 -1.273261\n-0.920658 7.800906 -2.632085\n-0.329367 -0.292128 9.612946\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.045244 0.778757 0.012207 Sr\n0.857506 0.315884 0.981520 Sr\n0.462939 0.122211 0.078483 Mg\n0.046523 0.308395 0.618494 Zn\n0.079707 0.682107 0.443551 Zn\n0.684980 0.767943 0.520455 Sn\n0.474312 0.102903 0.483014 Sn\n0.368393 0.461770 0.198852 P\n0.577634 0.527801 0.733789 P\n0.780061 0.990349 0.261453 P\n0.247952 0.035471 0.778824 P\n0.680860 0.566851 0.906538 O\n0.621617 0.414474 0.182018 O\n0.661368 0.687011 0.703056 O\n0.061305 0.172750 0.755907 O\n0.299620 0.492682 0.678184 O\n0.249347 0.899064 0.624281 O\n0.829104 0.141269 0.420302 O\n0.185410 0.965240 0.897237 O\n0.235794 0.290587 0.176608 O\n0.812327 0.047624 0.129429 O\n0.216577 0.540110 0.084373 O\n0.375811 0.594379 0.368352 O\n0.701195 0.364559 0.646735 O\n0.495664 0.959233 0.222429 O\n0.931690 0.836780 0.269034 O\n0.499201 0.128237 0.865501 O\n",
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"density": 3.775873131188647,
"density_atomic": 0.06478517541464111,
"volume": 416.762011172978,
"volume_molar": 9.295553684090246,
"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2MgZn2Sn2(PO4)4",
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},
{
"id": "mp-1233826",
"created_at": "2022-09-04T14:40:16.723337Z",
"structure_string": "Mg1 Cd4 Cu4 As4 H4 O20\n1.0\n0.223629 -0.028826 6.237906\n7.977364 -0.331800 0.271473\n-0.414670 9.271333 -0.043524\nMg Cd Cu As H O\n1 4 4 4 4 20\ndirect\n0.593871 0.277249 0.032729 Mg\n0.373248 0.611490 0.330388 Cd\n0.205357 0.084037 0.204575 Cd\n0.738748 0.449191 0.672905 Cd\n0.781690 0.881566 0.812173 Cd\n0.388212 0.672140 0.959915 Cu\n0.003114 0.008865 0.512841 Cu\n0.005175 0.480224 0.016952 Cu\n0.498170 0.000221 0.515228 Cu\n0.228863 0.628554 0.639544 As\n0.259129 0.081904 0.860500 As\n0.774356 0.360375 0.346937 As\n0.723042 0.876699 0.151161 As\n0.115018 0.729159 0.148153 H\n0.241101 0.246211 0.484609 H\n0.884643 0.248402 0.852927 H\n0.777926 0.768946 0.506803 H\n0.542950 0.345907 0.240092 O\n0.961882 0.881814 0.245070 O\n0.001477 0.635189 0.745699 O\n0.478319 0.051096 0.748096 O\n0.455988 0.630155 0.753787 O\n0.019303 0.091072 0.765533 O\n0.982453 0.328024 0.226153 O\n0.506185 0.887574 0.268067 O\n0.259755 0.453620 0.519924 O\n0.242640 0.931256 0.982267 O\n0.728620 0.559724 0.436807 O\n0.709336 0.039025 0.037592 O\n0.233248 0.793890 0.529232 O\n0.286144 0.268566 0.970540 O\n0.783637 0.230936 0.489531 O\n0.721437 0.698427 0.027564 O\n0.205621 0.623387 0.117103 O\n0.245885 0.123481 0.451075 O\n0.800028 0.353964 0.894589 O\n0.764261 0.881946 0.560081 O\n",
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"formula_full": "Mg1 Cd4 Cu4 As4 H4 O20",
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"spacegroup": 1
},
{
"id": "mp-1200298",
"created_at": "2022-09-04T14:40:21.016673Z",
"structure_string": "Rb4 Au4 C16 S16 O48 F48\n1.0\n21.921700 0.000000 0.000000\n0.000000 9.628125 0.000000\n0.000000 9.584563 11.227788\nRb Au C S O F\n4 4 16 16 48 48\ndirect\n0.751356 0.097413 0.888445 Rb\n0.748644 0.097413 0.388445 Rb\n0.248644 0.902587 0.111555 Rb\n0.251356 0.902587 0.611555 Rb\n0.750130 0.598587 0.387145 Au\n0.749870 0.598587 0.887145 Au\n0.249870 0.401413 0.612855 Au\n0.250130 0.401413 0.112855 Au\n0.583269 0.580700 0.248700 C\n0.916731 0.580700 0.748700 C\n0.416731 0.419300 0.751300 C\n0.083269 0.419300 0.251300 C\n0.916066 0.891781 0.253106 C\n0.583934 0.891781 0.753106 C\n0.083934 0.108219 0.746894 C\n0.416066 0.108219 0.246894 C\n0.914983 0.296835 0.526352 C\n0.585017 0.296835 0.026352 C\n0.085017 0.703165 0.473648 C\n0.414983 0.703165 0.973648 C\n0.585245 0.610451 0.534328 C\n0.914755 0.610451 0.034328 C\n0.414755 0.389549 0.465672 C\n0.085245 0.389549 0.965672 C\n0.667370 0.547302 0.577635 S\n0.832630 0.547302 0.077635 S\n0.332630 0.452698 0.422365 S\n0.167370 0.452698 0.922365 S\n0.835270 0.923678 0.200335 S\n0.664730 0.923678 0.700335 S\n0.164730 0.076322 0.799665 S\n0.335270 0.076322 0.299665 S\n0.664682 0.649350 0.199292 S\n0.835318 0.649350 0.699292 S\n0.335318 0.350650 0.800708 S\n0.164682 0.350650 0.300708 S\n0.833763 0.270438 0.575261 S\n0.666237 0.270438 0.075261 S\n0.166237 0.729562 0.424739 S\n0.333763 0.729562 0.924739 S\n0.815838 0.727133 0.256782 O\n0.684162 0.727133 0.756782 O\n0.184162 0.272867 0.743218 O\n0.315838 0.272867 0.243218 O\n0.815922 0.468600 0.517293 O\n0.684078 0.468600 0.017293 O\n0.184078 0.531400 0.482707 O\n0.315922 0.531400 0.982707 O\n0.684052 0.730724 0.257524 O\n0.815948 0.730724 0.757524 O\n0.315948 0.269276 0.742476 O\n0.184052 0.269276 0.242476 O\n0.684738 0.466785 0.518054 O\n0.815262 0.466785 0.018054 O\n0.315262 0.533215 0.481946 O\n0.184738 0.533215 0.981946 O\n0.839797 0.032618 0.073282 O\n0.660203 0.032618 0.573282 O\n0.160203 0.967382 0.926718 O\n0.339797 0.967382 0.426718 O\n0.661461 0.794769 0.072165 O\n0.838539 0.794769 0.572165 O\n0.338539 0.205231 0.927835 O\n0.161461 0.205231 0.427835 O\n0.837140 0.161859 0.702493 O\n0.662860 0.161859 0.202493 O\n0.162860 0.838141 0.297507 O\n0.337140 0.838141 0.797507 O\n0.666168 0.402430 0.704965 O\n0.833832 0.402430 0.204965 O\n0.333832 0.597570 0.295035 O\n0.166168 0.597570 0.795035 O\n0.800689 0.206654 0.524129 O\n0.699311 0.206654 0.024129 O\n0.199311 0.793346 0.475871 O\n0.300689 0.793346 0.975871 O\n0.699102 0.715646 0.524573 O\n0.800898 0.715646 0.024573 O\n0.300898 0.284354 0.475427 O\n0.199102 0.284354 0.975427 O\n0.802278 0.989078 0.250630 O\n0.697722 0.989078 0.750630 O\n0.197722 0.010922 0.749370 O\n0.302278 0.010922 0.249370 O\n0.696669 0.482204 0.250149 O\n0.803331 0.482204 0.750149 O\n0.303331 0.517796 0.749851 O\n0.196669 0.517796 0.249851 O\n0.580795 0.451269 0.368374 F\n0.919205 0.451269 0.868374 F\n0.419205 0.548731 0.631626 F\n0.080795 0.548731 0.131626 F\n0.917980 0.406868 0.406722 F\n0.582020 0.406868 0.906722 F\n0.082020 0.593132 0.593278 F\n0.417980 0.593132 0.093278 F\n0.917043 0.782564 0.372844 F\n0.582957 0.782564 0.872844 F\n0.082957 0.217436 0.627156 F\n0.417043 0.217436 0.127156 F\n0.579837 0.736908 0.414985 F\n0.920163 0.736908 0.914985 F\n0.420163 0.263092 0.585015 F\n0.079837 0.263092 0.085015 F\n0.560868 0.511387 0.200097 F\n0.939132 0.511387 0.700097 F\n0.439132 0.488613 0.799903 F\n0.060868 0.488613 0.299903 F\n0.938778 0.057027 0.205683 F\n0.561222 0.057027 0.705683 F\n0.061222 0.942973 0.794317 F\n0.438778 0.942973 0.294317 F\n0.936634 0.130202 0.574579 F\n0.563366 0.130202 0.074579 F\n0.063366 0.869798 0.425421 F\n0.436634 0.869798 0.925421 F\n0.563976 0.680372 0.583248 F\n0.936024 0.680372 0.083248 F\n0.436024 0.319628 0.416752 F\n0.063976 0.319628 0.916752 F\n0.950413 0.818351 0.217993 F\n0.549587 0.818351 0.717993 F\n0.049587 0.181649 0.782007 F\n0.450413 0.181649 0.282007 F\n0.549597 0.725944 0.212105 F\n0.950403 0.725944 0.712105 F\n0.450403 0.274056 0.787895 F\n0.049597 0.274056 0.287895 F\n0.552672 0.460927 0.575833 F\n0.947328 0.460927 0.075833 F\n0.447328 0.539073 0.424167 F\n0.052672 0.539073 0.924167 F\n0.948933 0.366895 0.564255 F\n0.551067 0.366895 0.064255 F\n0.051067 0.633105 0.435745 F\n0.448933 0.633105 0.935745 F\n",
"nsites": 136,
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"elements": [
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"C",
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],
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"formula_full": "Rb4 Au4 C16 S16 O48 F48",
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}