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{
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{
"id": "mp-1214950",
"created_at": "2022-09-04T14:43:39.831600Z",
"structure_string": "Ba2 Na1 Ce2 Ti2 Fe1 Si8 H1 O27\n1.0\n4.967407 4.900220 -1.804100\n4.967407 -4.900220 -1.804100\n0.066024 0.000000 -11.877285\nBa Na Ce Ti Fe Si H O\n2 1 2 2 1 8 1 27\ndirect\n0.700100 0.812162 0.504501 Ba\n0.187838 0.299900 0.495499 Ba\n0.000569 0.999431 0.000000 Na\n0.508772 0.174334 0.962196 Ce\n0.825666 0.491228 0.037804 Ce\n0.635249 0.264169 0.628246 Ti\n0.735831 0.364751 0.371754 Ti\n0.327581 0.672419 0.000000 Fe\n0.858930 0.889680 0.794154 Si\n0.110320 0.141070 0.205846 Si\n0.905275 0.480808 0.742321 Si\n0.519192 0.094725 0.257679 Si\n0.302723 0.938555 0.746810 Si\n0.061445 0.697277 0.253190 Si\n0.476986 0.716135 0.223747 Si\n0.283865 0.523014 0.776253 Si\n0.143298 0.856702 0.500000 H\n0.426389 0.100782 0.635494 O\n0.899218 0.573611 0.364506 O\n0.708281 0.061715 0.759844 O\n0.938285 0.291719 0.240156 O\n0.816131 0.183869 0.500000 O\n0.834722 0.708438 0.736022 O\n0.291562 0.165278 0.263978 O\n0.154169 0.545684 0.905185 O\n0.454316 0.845831 0.094815 O\n0.529760 0.470240 0.000000 O\n0.078282 0.979191 0.730604 O\n0.020809 0.921718 0.269396 O\n0.385636 0.735434 0.704793 O\n0.264566 0.614364 0.295207 O\n0.564853 0.168683 0.366339 O\n0.831317 0.435147 0.633661 O\n0.524653 0.855666 0.305575 O\n0.144334 0.475347 0.694425 O\n0.822078 0.811203 0.938225 O\n0.188797 0.177922 0.061775 O\n0.553844 0.446156 0.500000 O\n0.843415 0.334723 0.874583 O\n0.665277 0.156585 0.125417 O\n0.455986 0.361554 0.776212 O\n0.638446 0.544014 0.223788 O\n0.316485 0.939255 0.880167 O\n0.060745 0.683515 0.119833 O\n",
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],
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"formula_full": "Ba2 Na1 Ce2 Ti2 Fe1 Si8 H1 O27",
"formula_reduced": "Ba2NaCe2Ti2FeSi8HO27",
"formula_anonymous": "ABCD2E2F2G8H27",
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"updated_at": "2021-11-28T01:36:18.154000Z",
"spacegroup": 5
},
{
"id": "mp-746679",
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"structure_string": "Co2 P4 H48 C16 S8 N2 Cl2 O8\n1.0\n-7.330071 0.000000 0.000000\n-0.014855 -8.780676 0.000000\n1.607710 1.513787 16.686488\nCo P H C S N Cl O\n2 4 48 16 8 2 2 8\ndirect\n0.249519 0.822480 0.755476 Co\n0.750481 0.177520 0.244524 Co\n0.181474 0.672072 0.903121 P\n0.818526 0.327928 0.096879 P\n0.269202 0.770159 0.574247 P\n0.730798 0.229841 0.425753 P\n0.330731 0.949282 0.956431 H\n0.669269 0.050718 0.043569 H\n0.381438 0.918514 0.060331 H\n0.618562 0.081486 0.939669 H\n0.154532 0.972679 0.024097 H\n0.845468 0.027321 0.975903 H\n0.371577 0.390042 0.933362 H\n0.628423 0.609958 0.066638 H\n0.277029 0.451355 0.026043 H\n0.722971 0.548645 0.973957 H\n0.175059 0.294223 0.961799 H\n0.824941 0.705777 0.038201 H\n0.135775 0.453686 0.554965 H\n0.864225 0.546314 0.445035 H\n0.382819 0.456901 0.565547 H\n0.617181 0.543099 0.434453 H\n0.260449 0.400895 0.469743 H\n0.739551 0.599105 0.530257 H\n0.265308 0.125435 0.490687 H\n0.734692 0.874565 0.509313 H\n0.150787 0.089937 0.577357 H\n0.849213 0.910063 0.422643 H\n0.397092 0.080061 0.581515 H\n0.602908 0.919939 0.418485 H\n0.504989 0.704076 0.287402 H\n0.495011 0.295924 0.712598 H\n0.387083 0.523705 0.284859 H\n0.612917 0.476295 0.715141 H\n0.379707 0.661844 0.370239 H\n0.620293 0.338156 0.629761 H\n0.051918 0.655699 0.355342 H\n0.948082 0.344301 0.644658 H\n0.927275 0.693404 0.261500 H\n0.072725 0.306596 0.738500 H\n0.051874 0.517102 0.269713 H\n0.948126 0.482898 0.730287 H\n0.335543 0.937225 0.276323 H\n0.664457 0.062775 0.723677 H\n0.211307 0.895667 0.359019 H\n0.788693 0.104333 0.640981 H\n0.087263 0.931519 0.265268 H\n0.912737 0.068481 0.734732 H\n0.345129 0.746393 0.162066 H\n0.654871 0.253607 0.837934 H\n0.098044 0.752968 0.150403 H\n0.901956 0.247032 0.849597 H\n0.211534 0.572932 0.158003 H\n0.788466 0.427068 0.841997 H\n0.276514 0.907273 0.009134 C\n0.723486 0.092727 0.990866 C\n0.245459 0.404620 0.963587 C\n0.754541 0.595380 0.036413 C\n0.259376 0.475830 0.525426 C\n0.740624 0.524170 0.474574 C\n0.267951 0.059552 0.543137 C\n0.732049 0.940448 0.456863 C\n0.385016 0.645903 0.305177 C\n0.614984 0.354097 0.694823 C\n0.048529 0.639526 0.289917 C\n0.951471 0.360474 0.710083 C\n0.212328 0.883248 0.293555 C\n0.787672 0.116752 0.706445 C\n0.218107 0.695550 0.177226 C\n0.781893 0.304450 0.822774 C\n0.408650 0.668437 0.843171 S\n0.591350 0.331563 0.156829 S\n0.979012 0.774775 0.843464 S\n0.020988 0.225225 0.156536 S\n0.050830 0.770558 0.638804 S\n0.949170 0.229442 0.361196 S\n0.497449 0.777211 0.647007 S\n0.502551 0.222789 0.352993 S\n0.216077 0.715585 0.266538 N\n0.783923 0.284415 0.733462 N\n0.304356 0.077002 0.790542 Cl\n0.695644 0.922998 0.209458 Cl\n0.228521 0.746200 0.994385 O\n0.771479 0.253800 0.005615 O\n0.119587 0.504169 0.920874 O\n0.880413 0.495831 0.079126 O\n0.257430 0.631253 0.503245 O\n0.742570 0.368747 0.496755 O\n0.254565 0.900457 0.511809 O\n0.745435 0.099543 0.488191 O\n",
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"elements": [
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],
"chemical_system": "C-Cl-Co-H-N-O-P-S",
"density": 1.4931794414243615,
"density_atomic": 0.08379950154026411,
"volume": 1073.9920685179334,
"volume_molar": 7.186368235265066,
"formula_full": "Co2 P4 H48 C16 S8 N2 Cl2 O8",
"formula_reduced": "CoP2H24C8S4NClO4",
"formula_anonymous": "ABCD2E4F4G8H24",
"energy": -484.73414062,
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"updated_at": "2021-11-28T01:37:16.329000Z",
"spacegroup": 2
},
{
"id": "mp-1201374",
"created_at": "2022-09-04T14:47:36.915738Z",
"structure_string": "Cs4 Ca2 Ag4 H8 C12 S12 N12 O4\n1.0\n8.338912 0.000000 0.000000\n0.000000 19.350501 0.000000\n-0.048109 0.000000 8.155751\nCs Ca Ag H C S N O\n4 2 4 8 12 12 12 4\ndirect\n0.752055 0.882738 0.977309 Cs\n0.247945 0.382738 0.522691 Cs\n0.247945 0.117262 0.022691 Cs\n0.752055 0.617262 0.477309 Cs\n0.000000 0.000000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.271323 0.782704 0.014888 Ag\n0.728677 0.282704 0.485112 Ag\n0.728677 0.217296 0.985112 Ag\n0.271323 0.717296 0.514888 Ag\n0.663297 0.954901 0.526767 H\n0.336703 0.454901 0.973233 H\n0.336703 0.045099 0.473233 H\n0.663297 0.545099 0.026767 H\n0.662564 0.023299 0.629027 H\n0.337436 0.523299 0.870973 H\n0.337436 0.976701 0.370973 H\n0.662564 0.476701 0.129027 H\n0.185251 0.939419 0.870258 C\n0.814749 0.439419 0.629742 C\n0.814749 0.060581 0.129742 C\n0.185251 0.560581 0.370258 C\n0.016621 0.673243 0.862497 C\n0.983379 0.173243 0.637503 C\n0.983379 0.326757 0.137503 C\n0.016621 0.826757 0.362497 C\n0.524131 0.653114 0.960897 C\n0.475869 0.153114 0.539103 C\n0.475869 0.346886 0.039103 C\n0.524131 0.846886 0.460897 C\n0.297969 0.914589 0.025199 S\n0.702031 0.414589 0.474801 S\n0.702031 0.085411 0.974801 S\n0.297969 0.585411 0.525199 S\n0.063453 0.750752 0.796719 S\n0.936547 0.250752 0.703281 S\n0.936547 0.249248 0.203281 S\n0.063453 0.749248 0.296719 S\n0.523656 0.718812 0.089662 S\n0.476344 0.218812 0.410338 S\n0.476344 0.281188 0.910338 S\n0.523656 0.781188 0.589662 S\n0.102515 0.960090 0.762099 N\n0.897485 0.460090 0.737901 N\n0.897485 0.039910 0.237901 N\n0.102515 0.539910 0.262099 N\n0.980192 0.616966 0.904788 N\n0.019808 0.116966 0.595212 N\n0.019808 0.383034 0.095212 N\n0.980192 0.883034 0.404788 N\n0.529757 0.603806 0.874365 N\n0.470243 0.103806 0.625635 N\n0.470243 0.396194 0.125635 N\n0.529757 0.896194 0.374365 N\n0.729572 0.983602 0.600333 O\n0.270428 0.483602 0.899667 O\n0.270428 0.016398 0.399667 O\n0.729572 0.516398 0.100333 O\n",
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},
{
"id": "mp-1204081",
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{
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{
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}