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{
"id": "mp-1100",
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"structure_string": "Yb1 C2\n1.0\n-1.907923 1.907923 3.213790\n1.907923 -1.907923 3.213790\n1.907923 1.907923 -3.213790\nYb C\n1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.598083 0.598083 0.000000 C\n0.401917 0.401917 0.000000 C\n",
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{
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"created_at": "2022-09-04T14:42:10.541465Z",
"structure_string": "Cs12 Al4 Te12\n1.0\n14.760650 0.000000 0.000000\n0.000000 9.273743 0.000000\n0.000000 7.205967 9.746868\nCs Al Te\n12 4 12\ndirect\n0.581648 0.647015 0.112394 Cs\n0.081648 0.352985 0.387606 Cs\n0.418352 0.352985 0.887606 Cs\n0.918352 0.647015 0.612394 Cs\n0.310819 0.873405 0.913475 Cs\n0.810819 0.126595 0.586525 Cs\n0.689181 0.126595 0.086525 Cs\n0.189181 0.873405 0.413475 Cs\n0.875127 0.622988 0.014469 Cs\n0.375127 0.377012 0.485531 Cs\n0.124873 0.377012 0.985531 Cs\n0.624873 0.622988 0.514469 Cs\n0.559212 0.932906 0.658669 Al\n0.059212 0.067094 0.841331 Al\n0.440788 0.067094 0.341331 Al\n0.940788 0.932906 0.158669 Al\n0.106650 0.858016 0.111742 Te\n0.606650 0.141984 0.388258 Te\n0.893350 0.141984 0.888258 Te\n0.393350 0.858016 0.611742 Te\n0.834156 0.648793 0.305908 Te\n0.334156 0.351207 0.194092 Te\n0.165844 0.351207 0.694092 Te\n0.665844 0.648793 0.805908 Te\n0.057527 0.886511 0.737047 Te\n0.557527 0.113489 0.762953 Te\n0.942473 0.113489 0.262953 Te\n0.442473 0.886511 0.237047 Te\n",
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"elements": [
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"formula_full": "Cs12 Al4 Te12",
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"updated_at": "2021-11-28T01:35:37.335000Z",
"spacegroup": 14
},
{
"id": "mp-1203356",
"created_at": "2022-09-04T14:42:03.987411Z",
"structure_string": "H4 C8 S4 Cl4 O4 F8\n1.0\n3.088957 9.192612 0.000000\n-3.088957 9.192612 0.000000\n0.000000 4.343744 10.543418\nH C S Cl O F\n4 8 4 4 4 8\ndirect\n0.790174 0.579957 0.034225 H\n0.420043 0.209826 0.465775 H\n0.209826 0.420043 0.965775 H\n0.579957 0.790174 0.534225 H\n0.960515 0.390557 0.866764 C\n0.609443 0.039485 0.633236 C\n0.039485 0.609443 0.133236 C\n0.390557 0.960515 0.366764 C\n0.962619 0.296740 0.779454 C\n0.703260 0.037381 0.720546 C\n0.037381 0.703260 0.220546 C\n0.296740 0.962619 0.279454 C\n0.728884 0.524070 0.989341 S\n0.475930 0.271116 0.510659 S\n0.271116 0.475930 0.010659 S\n0.524070 0.728884 0.489341 S\n0.146416 0.001561 0.829845 Cl\n0.998439 0.853584 0.670154 Cl\n0.853584 0.998439 0.170154 Cl\n0.001561 0.146416 0.329846 Cl\n0.113275 0.363372 0.846462 O\n0.636628 0.886725 0.653538 O\n0.886725 0.636628 0.153538 O\n0.363372 0.113275 0.346462 O\n0.744978 0.415542 0.782182 F\n0.584458 0.255022 0.717818 F\n0.255022 0.584458 0.217818 F\n0.415542 0.744978 0.282182 F\n0.037397 0.325041 0.657365 F\n0.674959 0.962603 0.842635 F\n0.962603 0.674959 0.342635 F\n0.325041 0.037397 0.157365 F\n",
"nsites": 32,
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"C",
"S",
"Cl",
"O",
"F"
],
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"formula_full": "H4 C8 S4 Cl4 O4 F8",
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},
{
"id": "mp-24515",
"created_at": "2022-09-04T14:42:05.875895Z",
"structure_string": "Rb2 Al2 H16 N8\n1.0\n9.123054 0.000000 0.000000\n0.000000 9.123054 0.000000\n0.000000 0.000000 4.548474\nRb Al H N\n2 2 16 8\ndirect\n0.500000 0.000000 0.861771 Rb\n0.000000 0.500000 0.138229 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.226822 0.217464 0.977113 H\n0.717464 0.273178 0.977113 H\n0.282536 0.726822 0.977113 H\n0.773178 0.782536 0.977113 H\n0.273178 0.282536 0.022887 H\n0.782536 0.226822 0.022887 H\n0.217464 0.773178 0.022887 H\n0.726822 0.717464 0.022887 H\n0.645561 0.401843 0.420659 H\n0.901843 0.854439 0.420659 H\n0.098157 0.145561 0.420659 H\n0.354439 0.598157 0.420659 H\n0.145561 0.901843 0.579341 H\n0.401843 0.354439 0.579341 H\n0.598157 0.645561 0.579341 H\n0.854439 0.098157 0.579341 H\n0.337552 0.520402 0.256821 N\n0.020402 0.162448 0.256821 N\n0.979598 0.837552 0.256821 N\n0.662448 0.479598 0.256821 N\n0.162448 0.979598 0.743178 N\n0.479598 0.337552 0.743178 N\n0.520402 0.662448 0.743178 N\n0.837552 0.020402 0.743178 N\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Al",
"H",
"N"
],
"chemical_system": "Al-H-N-Rb",
"density": 1.5487280635383234,
"density_atomic": 0.07396254113486962,
"volume": 378.5700108510659,
"volume_molar": 8.142149617356594,
"formula_full": "Rb2 Al2 H16 N8",
"formula_reduced": "RbAl(H2N)4",
"formula_anonymous": "ABC4D8",
"energy": -126.50226654,
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"updated_at": "2021-11-28T01:35:32.446000Z",
"spacegroup": 85
},
{
"id": "mp-729102",
"created_at": "2022-09-04T14:42:03.995463Z",
"structure_string": "Mo8 As4 H72 C24 N4 O48\n1.0\n10.538785 0.000000 0.000000\n0.000000 12.895597 0.000000\n0.000000 5.708202 13.208383\nMo As H C N O\n8 4 72 24 4 48\ndirect\n0.533450 0.208570 0.109714 Mo\n0.033450 0.291430 0.890286 Mo\n0.466550 0.791430 0.890286 Mo\n0.966550 0.708570 0.109714 Mo\n0.366449 0.032414 0.342675 Mo\n0.866449 0.467586 0.657325 Mo\n0.633551 0.967586 0.657325 Mo\n0.133551 0.532414 0.342675 Mo\n0.366687 0.967992 0.134073 As\n0.866687 0.532008 0.865927 As\n0.633313 0.032008 0.865927 As\n0.133313 0.467992 0.134073 As\n0.287364 0.974160 0.969385 H\n0.787364 0.525840 0.030615 H\n0.712636 0.025840 0.030615 H\n0.212636 0.474160 0.969385 H\n0.166744 0.922727 0.065710 H\n0.666744 0.577273 0.934290 H\n0.833256 0.077273 0.934290 H\n0.333256 0.422727 0.065710 H\n0.202306 0.071997 0.007719 H\n0.702306 0.428003 0.992281 H\n0.797694 0.928003 0.992281 H\n0.297694 0.571997 0.007719 H\n0.500155 0.813867 0.120603 H\n0.000155 0.686133 0.879397 H\n0.499845 0.186133 0.879397 H\n0.999845 0.313867 0.120603 H\n0.522917 0.824338 0.240664 H\n0.022917 0.675662 0.759336 H\n0.477083 0.175662 0.759336 H\n0.977083 0.324338 0.240664 H\n0.382164 0.757485 0.219122 H\n0.882164 0.742515 0.780878 H\n0.617836 0.242515 0.780878 H\n0.117836 0.257485 0.219122 H\n0.384041 0.443374 0.812132 H\n0.884041 0.056626 0.187868 H\n0.615959 0.556626 0.187868 H\n0.115959 0.943374 0.812132 H\n0.539234 0.452874 0.757566 H\n0.039234 0.047126 0.242434 H\n0.460766 0.547126 0.242434 H\n0.960766 0.952874 0.757566 H\n0.486542 0.561093 0.796161 H\n0.986542 0.938907 0.203839 H\n0.513458 0.438907 0.203839 H\n0.013458 0.061093 0.796161 H\n0.288851 0.424294 0.670129 H\n0.788851 0.075706 0.329871 H\n0.711149 0.575706 0.329871 H\n0.211149 0.924294 0.670129 H\n0.322197 0.521362 0.543169 H\n0.822197 0.978638 0.456831 H\n0.677803 0.478638 0.456831 H\n0.177803 0.021362 0.543169 H\n0.444875 0.427998 0.618461 H\n0.944875 0.072002 0.381539 H\n0.555125 0.572002 0.381539 H\n0.055125 0.927998 0.618461 H\n0.583159 0.592634 0.588928 H\n0.083159 0.907366 0.411072 H\n0.416841 0.407366 0.411072 H\n0.916841 0.092634 0.588928 H\n0.460568 0.690180 0.518489 H\n0.960568 0.809820 0.481511 H\n0.539432 0.309820 0.481511 H\n0.039432 0.190180 0.518489 H\n0.529851 0.701477 0.627830 H\n0.029851 0.798523 0.372170 H\n0.470149 0.298523 0.372170 H\n0.970149 0.201477 0.627830 H\n0.216298 0.576045 0.713246 H\n0.716298 0.923955 0.286754 H\n0.783702 0.423955 0.286754 H\n0.283702 0.076045 0.713246 H\n0.320513 0.692632 0.699150 H\n0.820513 0.807368 0.300850 H\n0.679487 0.307368 0.300850 H\n0.179487 0.192632 0.699150 H\n0.252733 0.680182 0.589622 H\n0.752733 0.819818 0.410378 H\n0.747267 0.319818 0.410378 H\n0.247267 0.180182 0.589622 H\n0.240761 0.986357 0.032241 C\n0.740761 0.513643 0.967759 C\n0.759239 0.013643 0.967759 C\n0.259239 0.486357 0.032241 C\n0.453104 0.824046 0.184402 C\n0.953104 0.675954 0.815598 C\n0.546896 0.175954 0.815598 C\n0.046896 0.324046 0.184402 C\n0.456597 0.500742 0.764491 C\n0.956597 0.999258 0.235509 C\n0.543403 0.499258 0.235509 C\n0.043403 0.000742 0.764491 C\n0.361538 0.478357 0.619455 C\n0.861538 0.021643 0.380545 C\n0.638462 0.521643 0.380545 C\n0.138462 0.978357 0.619455 C\n0.501421 0.642822 0.593595 C\n0.001421 0.857178 0.406405 C\n0.498579 0.357178 0.406405 C\n0.998579 0.142822 0.593595 C\n0.289513 0.633398 0.666343 C\n0.789513 0.866602 0.333657 C\n0.710487 0.366602 0.333657 C\n0.210487 0.133398 0.666343 C\n0.402090 0.564244 0.660288 N\n0.902090 0.935756 0.339712 N\n0.597910 0.435756 0.339712 N\n0.097910 0.064244 0.660288 N\n0.709003 0.158167 0.108274 O\n0.209003 0.341833 0.891726 O\n0.290997 0.841833 0.891726 O\n0.790997 0.658167 0.108274 O\n0.700206 0.246873 0.147873 O\n0.200206 0.253127 0.852127 O\n0.299794 0.753127 0.852127 O\n0.799794 0.746873 0.147873 O\n0.457495 0.285221 0.190023 O\n0.957495 0.214779 0.809977 O\n0.542505 0.714779 0.809977 O\n0.042505 0.785221 0.190023 O\n0.365108 0.204008 0.182153 O\n0.865108 0.295992 0.817847 O\n0.634892 0.795992 0.817847 O\n0.134892 0.704008 0.182153 O\n0.196369 0.092370 0.352086 O\n0.696369 0.407630 0.647914 O\n0.803631 0.907630 0.647914 O\n0.303631 0.592370 0.352086 O\n0.294998 0.131054 0.403632 O\n0.794998 0.368946 0.596368 O\n0.705002 0.868946 0.596368 O\n0.205002 0.631054 0.403632 O\n0.535109 0.087010 0.359157 O\n0.035109 0.412990 0.640843 O\n0.464891 0.912990 0.640843 O\n0.964891 0.587010 0.359157 O\n0.540806 0.047224 0.276766 O\n0.040806 0.452776 0.723234 O\n0.459194 0.952776 0.723234 O\n0.959194 0.547224 0.276766 O\n0.481697 0.071436 0.080979 O\n0.981697 0.428564 0.919021 O\n0.518303 0.928564 0.919021 O\n0.018303 0.571436 0.080979 O\n0.290420 0.987682 0.232502 O\n0.790420 0.512318 0.767498 O\n0.709580 0.012318 0.767498 O\n0.209580 0.487682 0.232502 O\n0.508923 0.308169 0.989439 O\n0.008923 0.191831 0.010561 O\n0.491077 0.691831 0.010561 O\n0.991077 0.808169 0.989439 O\n0.366199 0.899426 0.437376 O\n0.866199 0.600574 0.562624 O\n0.633801 0.100574 0.562624 O\n0.133801 0.399426 0.437376 O\n",
"nsites": 160,
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"elements": [
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"H",
"C",
"N",
"O"
],
"chemical_system": "As-C-H-Mo-N-O",
"density": 2.083253756976184,
"density_atomic": 0.08913296056419866,
"volume": 1795.0710824281311,
"volume_molar": 6.756356707867355,
"formula_full": "Mo8 As4 H72 C24 N4 O48",
"formula_reduced": "Mo2AsH18C6NO12",
"formula_anonymous": "ABC2D6E12F18",
"energy": -918.69134922,
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"updated_at": "2021-11-28T01:35:36.812000Z",
"spacegroup": 14
},
{
"id": "mp-541403",
"created_at": "2022-09-04T14:41:59.507310Z",
"structure_string": "Hg14 P8 Br12\n1.0\n20.288184 0.000000 0.000000\n0.000000 6.190736 0.000000\n0.000000 1.853185 7.514455\nHg P Br\n14 8 12\ndirect\n0.000000 0.000000 0.000000 Hg\n0.500000 0.000000 0.500000 Hg\n0.862717 0.492455 0.921426 Hg\n0.362717 0.507545 0.578574 Hg\n0.137283 0.507545 0.078574 Hg\n0.637283 0.492455 0.421426 Hg\n0.767867 0.909610 0.188160 Hg\n0.267867 0.090390 0.311840 Hg\n0.232133 0.090390 0.811840 Hg\n0.732133 0.909610 0.688160 Hg\n0.911632 0.217111 0.508760 Hg\n0.411632 0.782889 0.991240 Hg\n0.088368 0.782889 0.491240 Hg\n0.588368 0.217111 0.008760 Hg\n0.897410 0.142424 0.835918 P\n0.397410 0.857576 0.664082 P\n0.102590 0.857576 0.164082 P\n0.602590 0.142424 0.335918 P\n0.822415 0.877180 0.909814 P\n0.322415 0.122820 0.590186 P\n0.177585 0.122820 0.090186 P\n0.677585 0.877180 0.409814 P\n0.979787 0.399304 0.221893 Br\n0.479787 0.600696 0.278107 Br\n0.020213 0.600696 0.778107 Br\n0.520213 0.399304 0.721893 Br\n0.788475 0.362155 0.294297 Br\n0.288475 0.637845 0.205703 Br\n0.211525 0.637845 0.705703 Br\n0.711525 0.362155 0.794297 Br\n0.887707 0.814139 0.418019 Br\n0.387707 0.185861 0.081981 Br\n0.112293 0.185861 0.581981 Br\n0.612293 0.814139 0.918019 Br\n",
"nsites": 34,
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"elements": [
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"volume": 943.8064635005019,
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"spacegroup": 14
},
{
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