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{
"id": "mp-1213452",
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"structure_string": "H20 Pb4 C8 S4 I4 N24\n1.0\n12.106158 0.000000 0.000000\n0.000000 8.159002 0.000000\n0.000000 2.783737 9.751609\nH Pb C S I N\n20 4 8 4 4 24\ndirect\n0.898988 0.761025 0.088668 H\n0.101012 0.238975 0.911332 H\n0.398988 0.738975 0.911332 H\n0.601012 0.261025 0.088668 H\n0.693984 0.912249 0.105860 H\n0.306016 0.087751 0.894140 H\n0.193984 0.587751 0.894140 H\n0.806016 0.412249 0.105860 H\n0.405752 0.353078 0.056449 H\n0.594248 0.646922 0.943551 H\n0.905752 0.146922 0.943551 H\n0.094248 0.853078 0.056449 H\n0.573450 0.827278 0.821580 H\n0.426550 0.172722 0.178420 H\n0.073450 0.672722 0.178420 H\n0.926550 0.327278 0.821580 H\n0.632394 0.804511 0.248720 H\n0.367606 0.195489 0.751280 H\n0.132394 0.695489 0.751280 H\n0.867606 0.304511 0.248720 H\n0.653535 0.557858 0.653182 Pb\n0.346465 0.442142 0.346818 Pb\n0.153535 0.942142 0.346818 Pb\n0.846465 0.057858 0.653182 Pb\n0.770949 0.905572 0.397076 C\n0.229051 0.094428 0.602924 C\n0.270949 0.594428 0.602924 C\n0.729051 0.405572 0.397076 C\n0.896466 0.864637 0.251679 C\n0.103534 0.135363 0.748321 C\n0.396466 0.635363 0.748321 C\n0.603534 0.364637 0.251679 C\n0.645676 0.909745 0.474776 S\n0.354324 0.090255 0.525224 S\n0.145676 0.590255 0.525224 S\n0.854324 0.409745 0.474776 S\n0.369849 0.845375 0.139121 I\n0.630151 0.154625 0.860879 I\n0.869849 0.654625 0.860879 I\n0.130151 0.345375 0.139121 I\n0.870135 0.935759 0.442047 N\n0.129865 0.064241 0.557953 N\n0.370135 0.564241 0.557953 N\n0.629865 0.435759 0.442047 N\n0.949015 0.911715 0.350296 N\n0.050985 0.088285 0.649704 N\n0.449015 0.588285 0.649704 N\n0.550985 0.411715 0.350296 N\n0.785709 0.862204 0.274694 N\n0.214291 0.137796 0.725306 N\n0.285709 0.637796 0.725306 N\n0.714291 0.362204 0.274694 N\n0.704939 0.813523 0.193886 N\n0.295061 0.186477 0.806114 N\n0.204939 0.686477 0.806114 N\n0.795061 0.313523 0.193886 N\n0.943428 0.834641 0.137577 N\n0.056572 0.165359 0.862423 N\n0.443428 0.665359 0.862423 N\n0.556572 0.334641 0.137577 N\n0.441312 0.302219 0.150217 N\n0.558688 0.697781 0.849783 N\n0.941312 0.197781 0.849783 N\n0.058688 0.802219 0.150217 N\n",
"nsites": 64,
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"S",
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],
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"density_atomic": 0.06644469576128527,
"volume": 963.2070591448219,
"volume_molar": 9.063388267493378,
"formula_full": "H20 Pb4 C8 S4 I4 N24",
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"energy": -391.4320025,
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"band_gap": 3.005,
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"total_magnetization": 0.0032287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.768000Z",
"spacegroup": 14
},
{
"id": "mp-1238563",
"created_at": "2022-09-04T14:44:30.205025Z",
"structure_string": "H32 Au2 C24 S4 N6 O8\n1.0\n5.902412 0.000000 0.000000\n-1.520488 9.061487 0.000000\n-1.905361 -4.128313 16.095752\nH Au C S N O\n32 2 24 4 6 8\ndirect\n0.933336 0.914290 0.292309 H\n0.066664 0.085710 0.707691 H\n0.890673 0.949639 0.396878 H\n0.109327 0.050361 0.603122 H\n0.276740 0.775844 0.934886 H\n0.723260 0.224156 0.065114 H\n0.077396 0.627653 0.952434 H\n0.922604 0.372347 0.047566 H\n0.378897 0.399715 0.353608 H\n0.621103 0.600285 0.646392 H\n0.325802 0.539367 0.440912 H\n0.674198 0.460633 0.559088 H\n0.131258 0.357286 0.404120 H\n0.868742 0.642714 0.595880 H\n0.111782 0.344814 0.218098 H\n0.888218 0.655186 0.781902 H\n0.880598 0.295500 0.274737 H\n0.119402 0.704500 0.725263 H\n0.865057 0.436174 0.215703 H\n0.134943 0.563826 0.784297 H\n0.814144 0.490843 0.393010 H\n0.185856 0.509157 0.606990 H\n0.012951 0.671315 0.427981 H\n0.987049 0.328685 0.572019 H\n0.818966 0.628310 0.330601 H\n0.181034 0.371690 0.669399 H\n0.147723 0.687706 0.264593 H\n0.852277 0.312294 0.735407 H\n0.358503 0.716311 0.356689 H\n0.641497 0.283689 0.643311 H\n0.372891 0.578492 0.262801 H\n0.627109 0.421508 0.737199 H\n0.115761 0.982892 0.149634 Au\n0.884239 0.017108 0.850366 Au\n0.404750 0.083521 0.337731 C\n0.595250 0.916479 0.662269 C\n0.213890 0.038943 0.378135 C\n0.786110 0.961057 0.621865 C\n0.608675 0.776076 0.073348 C\n0.391325 0.223924 0.926652 C\n0.387138 0.689818 0.031530 C\n0.612862 0.310182 0.968470 C\n0.548999 0.167013 0.418141 C\n0.451001 0.832987 0.581859 C\n0.348928 0.116193 0.460915 C\n0.651072 0.883807 0.539085 C\n0.610149 0.687583 0.136913 C\n0.389851 0.312417 0.863087 C\n0.376012 0.592624 0.091060 C\n0.623988 0.407376 0.908940 C\n0.246004 0.446995 0.386112 C\n0.753996 0.553005 0.613888 C\n0.980901 0.387434 0.253687 C\n0.019099 0.612566 0.746313 C\n0.922672 0.581423 0.373465 C\n0.077328 0.418577 0.626535 C\n0.257191 0.633153 0.301279 C\n0.742809 0.366847 0.698721 C\n0.463832 0.061183 0.239560 S\n0.536168 0.938817 0.760440 S\n0.783539 0.922837 0.052023 S\n0.216461 0.077163 0.947977 S\n0.997791 0.962355 0.353684 N\n0.002209 0.037645 0.646316 N\n0.243145 0.692162 0.965297 N\n0.756855 0.307838 0.034703 N\n0.101679 0.512159 0.328432 N\n0.898321 0.487841 0.671568 N\n0.744833 0.250021 0.440638 O\n0.255167 0.749979 0.559362 O\n0.311575 0.134260 0.533706 O\n0.688425 0.865740 0.466294 O\n0.742786 0.692177 0.200731 O\n0.257214 0.307823 0.799269 O\n0.235616 0.483044 0.098940 O\n0.764384 0.516956 0.901060 O\n",
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"O"
],
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"density_atomic": 0.08828223669781207,
"volume": 860.8753339603994,
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"formula_full": "H32 Au2 C24 S4 N6 O8",
"formula_reduced": "H16AuC12S2N3O4",
"formula_anonymous": "AB2C3D4E12F16",
"energy": -468.7964009399999,
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"updated_at": "2021-11-28T01:36:46.571000Z",
"spacegroup": 2
},
{
"id": "mp-1177467",
"created_at": "2022-09-04T14:44:45.793640Z",
"structure_string": "Li4 Fe1 Co2 Ni3 P6 O24\n1.0\n8.380896 0.000000 0.000000\n3.805937 7.548368 0.000000\n3.862499 2.418933 7.182177\nLi Fe Co Ni P O\n4 1 2 3 6 24\ndirect\n0.747615 0.144908 0.355751 Li\n0.264908 0.856417 0.643564 Li\n0.642905 0.263650 0.855657 Li\n0.855811 0.643573 0.265429 Li\n0.851096 0.849349 0.852267 Fe\n0.011116 0.004469 0.993950 Co\n0.491273 0.502352 0.500264 Co\n0.143893 0.144549 0.144691 Ni\n0.356753 0.356780 0.356339 Ni\n0.646264 0.645391 0.648728 Ni\n0.249134 0.546354 0.954664 P\n0.550910 0.955304 0.249903 P\n0.948980 0.248573 0.544724 P\n0.053937 0.747818 0.448580 P\n0.445527 0.049502 0.750861 P\n0.748983 0.446348 0.051013 P\n0.111589 0.308505 0.503322 O\n0.312714 0.512023 0.110466 O\n0.050484 0.916150 0.261930 O\n0.536895 0.105751 0.311459 O\n0.011982 0.813236 0.610438 O\n0.248619 0.597797 0.432618 O\n0.251053 0.070182 0.904586 O\n0.453256 0.238455 0.587328 O\n0.183829 0.389940 0.987211 O\n0.600335 0.429525 0.249214 O\n0.094458 0.747201 0.929795 O\n0.388742 0.999127 0.188775 O\n0.607279 0.006865 0.820686 O\n0.901299 0.248618 0.074196 O\n0.402767 0.567761 0.755437 O\n0.818324 0.606118 0.011072 O\n0.567456 0.754593 0.404508 O\n0.752014 0.927240 0.092705 O\n0.749530 0.404435 0.571731 O\n0.964901 0.186124 0.394592 O\n0.474685 0.893600 0.685544 O\n0.930189 0.091956 0.745547 O\n0.682759 0.474609 0.896751 O\n0.895737 0.681853 0.476701 O\n",
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],
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"formula_full": "Li4 Fe1 Co2 Ni3 P6 O24",
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},
{
"id": "mp-1205203",
"created_at": "2022-09-04T14:44:26.146210Z",
"structure_string": "Si12 P4 H108 C36 N8 Cl8\n1.0\n-8.575208 0.000000 4.921852\n0.000000 -14.535335 0.000000\n8.612331 0.000000 13.248729\nSi P H C N Cl\n12 4 108 36 8 8\ndirect\n0.109830 0.345662 0.311672 Si\n0.390170 0.845662 0.188328 Si\n0.890170 0.654338 0.688328 Si\n0.609830 0.154338 0.811672 Si\n0.896308 0.110062 0.287801 Si\n0.603692 0.610062 0.212199 Si\n0.103692 0.889938 0.712199 Si\n0.396308 0.389938 0.787801 Si\n0.832466 0.236160 0.446606 Si\n0.667534 0.736160 0.053394 Si\n0.167534 0.763840 0.553394 Si\n0.332466 0.263840 0.946606 Si\n0.173202 0.170935 0.429624 P\n0.326798 0.670935 0.070376 P\n0.826798 0.829065 0.570376 P\n0.673202 0.329065 0.929624 P\n0.362877 0.338557 0.313407 H\n0.137123 0.838557 0.186593 H\n0.637123 0.661443 0.686593 H\n0.862877 0.161443 0.813407 H\n0.288088 0.277201 0.225225 H\n0.211912 0.777201 0.274775 H\n0.711912 0.722799 0.774775 H\n0.788088 0.222799 0.725225 H\n0.289919 0.399792 0.224589 H\n0.210081 0.899792 0.275411 H\n0.710081 0.600208 0.775411 H\n0.789919 0.100208 0.724589 H\n0.013203 0.454106 0.415759 H\n0.486797 0.954106 0.084241 H\n0.986797 0.545894 0.584241 H\n0.513203 0.045894 0.915759 H\n0.191249 0.440185 0.436590 H\n0.308751 0.940185 0.063410 H\n0.808751 0.559815 0.563410 H\n0.691249 0.059815 0.936590 H\n0.128558 0.509328 0.350123 H\n0.371442 0.009328 0.149877 H\n0.871442 0.490672 0.649877 H\n0.628558 0.990672 0.850123 H\n0.973319 0.310557 0.177735 H\n0.526681 0.810557 0.322265 H\n0.026681 0.689443 0.822265 H\n0.473319 0.189443 0.677735 H\n0.872647 0.366015 0.252198 H\n0.627353 0.866015 0.247802 H\n0.127353 0.633985 0.747802 H\n0.372647 0.133985 0.752198 H\n0.991459 0.430322 0.195564 H\n0.508541 0.930322 0.304436 H\n0.008541 0.569678 0.804436 H\n0.491459 0.069678 0.695564 H\n0.778465 0.396646 0.396622 H\n0.721535 0.896646 0.103378 H\n0.221535 0.603354 0.603378 H\n0.278465 0.103354 0.896622 H\n0.658177 0.316197 0.352067 H\n0.841823 0.816197 0.147933 H\n0.341823 0.683803 0.647933 H\n0.158177 0.183803 0.852067 H\n0.650636 0.351204 0.459352 H\n0.849364 0.851204 0.040648 H\n0.349364 0.648796 0.540648 H\n0.150636 0.148796 0.959352 H\n0.994227 0.217566 0.573554 H\n0.505773 0.717566 0.926446 H\n0.005773 0.782434 0.426446 H\n0.494227 0.282434 0.073554 H\n0.010183 0.329264 0.529092 H\n0.489817 0.829264 0.970908 H\n0.989817 0.670736 0.470908 H\n0.510183 0.170736 0.029092 H\n0.869322 0.302499 0.589043 H\n0.630678 0.802499 0.910957 H\n0.130678 0.697501 0.410957 H\n0.369322 0.197501 0.089043 H\n0.657265 0.110142 0.426955 H\n0.842735 0.610142 0.073045 H\n0.342735 0.889858 0.573045 H\n0.157265 0.389858 0.926955 H\n0.778795 0.084360 0.511278 H\n0.721205 0.584360 0.988722 H\n0.221205 0.915640 0.488722 H\n0.278795 0.415640 0.011278 H\n0.650265 0.167709 0.524707 H\n0.849735 0.667709 0.975293 H\n0.349735 0.832291 0.475293 H\n0.150265 0.332291 0.024707 H\n0.011433 0.175205 0.163796 H\n0.488567 0.675205 0.336204 H\n0.988567 0.824795 0.836204 H\n0.511433 0.324795 0.663796 H\n0.120915 0.097586 0.222307 H\n0.379085 0.597586 0.277693 H\n0.879085 0.902414 0.777693 H\n0.620915 0.402414 0.722307 H\n0.983780 0.055108 0.155767 H\n0.516220 0.555108 0.344233 H\n0.016220 0.944892 0.844233 H\n0.483781 0.444892 0.655767 H\n0.642076 0.127862 0.286755 H\n0.857924 0.627862 0.213245 H\n0.357924 0.872138 0.713245 H\n0.142076 0.372138 0.786755 H\n0.713547 0.197605 0.207966 H\n0.786453 0.697605 0.292034 H\n0.286453 0.802395 0.792034 H\n0.213547 0.302395 0.707966 H\n0.696177 0.077274 0.192447 H\n0.803823 0.577274 0.307553 H\n0.303823 0.922726 0.807553 H\n0.196177 0.422726 0.692447 H\n0.003707 0.979426 0.369750 H\n0.496293 0.479426 0.130250 H\n0.996293 0.020574 0.630250 H\n0.503707 0.520574 0.869750 H\n0.825746 0.980972 0.381562 H\n0.674254 0.480972 0.118438 H\n0.174254 0.019028 0.618438 H\n0.325746 0.519028 0.881562 H\n0.891109 0.939626 0.286214 H\n0.608891 0.439626 0.213786 H\n0.108891 0.060374 0.713786 H\n0.391109 0.560374 0.786214 H\n0.279210 0.338461 0.264735 C\n0.220790 0.838461 0.235265 C\n0.720790 0.661539 0.735265 C\n0.779210 0.161539 0.764735 C\n0.110450 0.446116 0.386457 C\n0.389550 0.946116 0.113543 C\n0.889550 0.553884 0.613543 C\n0.610450 0.053884 0.886457 C\n0.973408 0.363861 0.226643 C\n0.526592 0.863861 0.273357 C\n0.026592 0.636139 0.773357 C\n0.473408 0.136139 0.726643 C\n0.720237 0.334449 0.409461 C\n0.779763 0.834449 0.090539 C\n0.279763 0.665551 0.590539 C\n0.220237 0.165551 0.909461 C\n0.938067 0.274779 0.542664 C\n0.561933 0.774779 0.957336 C\n0.061933 0.725221 0.457336 C\n0.438067 0.225221 0.042664 C\n0.720363 0.139673 0.479301 C\n0.779637 0.639673 0.020699 C\n0.279637 0.860327 0.520699 C\n0.220363 0.360327 0.979301 C\n0.015839 0.110905 0.199750 C\n0.484161 0.610905 0.300250 C\n0.984161 0.889095 0.800250 C\n0.515839 0.389095 0.699750 C\n0.720381 0.130828 0.240366 C\n0.779619 0.630828 0.259634 C\n0.279619 0.869172 0.759634 C\n0.220381 0.369172 0.740366 C\n0.904733 0.991837 0.336619 C\n0.595267 0.491837 0.163381 C\n0.095267 0.008163 0.663381 C\n0.404733 0.508163 0.836619 C\n0.074738 0.238522 0.365949 N\n0.425262 0.738522 0.134051 N\n0.925262 0.761478 0.634051 N\n0.574738 0.261478 0.865949 N\n0.938235 0.198381 0.364553 N\n0.561765 0.698381 0.135447 N\n0.061765 0.801619 0.635447 N\n0.438235 0.301619 0.864553 N\n0.315474 0.264367 0.486631 Cl\n0.184526 0.764367 0.013369 Cl\n0.684526 0.735633 0.513369 Cl\n0.815474 0.235633 0.986631 Cl\n0.318118 0.105852 0.350845 Cl\n0.181882 0.605852 0.149155 Cl\n0.681882 0.894148 0.649155 Cl\n0.818118 0.394148 0.850845 Cl\n",
"nsites": 176,
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"elements": [
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"P",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-P-Si",
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"formula_full": "Si12 P4 H108 C36 N8 Cl8",
"formula_reduced": "Si3PH27C9(NCl)2",
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