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{
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{
"id": "mp-24749",
"created_at": "2022-09-04T14:39:59.958816Z",
"structure_string": "Cd4 H24 C8 O24\n1.0\n7.531889 0.000000 0.000000\n0.000000 9.160678 0.000000\n0.000000 1.117688 9.827872\nCd H C O\n4 24 8 24\ndirect\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.647498 0.459936 0.283531 H\n0.147498 0.540064 0.216469 H\n0.352502 0.540064 0.716469 H\n0.852502 0.459936 0.783531 H\n0.599068 0.301256 0.238262 H\n0.099068 0.698744 0.261738 H\n0.400932 0.698744 0.761738 H\n0.900932 0.301256 0.738262 H\n0.388635 0.231440 0.959275 H\n0.888635 0.768560 0.540725 H\n0.611365 0.768560 0.040725 H\n0.111365 0.231440 0.459275 H\n0.594915 0.203866 0.992056 H\n0.094915 0.796134 0.507944 H\n0.405085 0.796134 0.007944 H\n0.905085 0.203866 0.492056 H\n0.980748 0.321726 0.115417 H\n0.480748 0.678274 0.384583 H\n0.019252 0.678274 0.884583 H\n0.519252 0.321726 0.615417 H\n0.774308 0.946137 0.263602 H\n0.274308 0.053863 0.236398 H\n0.225692 0.053863 0.736398 H\n0.725692 0.946137 0.763602 H\n0.116690 0.325187 0.072483 C\n0.616690 0.674813 0.427517 C\n0.883310 0.674813 0.927516 C\n0.383310 0.325187 0.572484 C\n0.793699 0.045927 0.715858 C\n0.293699 0.954073 0.784142 C\n0.206301 0.954073 0.284142 C\n0.706301 0.045927 0.215858 C\n0.625361 0.404662 0.204132 O\n0.125361 0.595338 0.295868 O\n0.374639 0.595338 0.795868 O\n0.874639 0.404662 0.704132 O\n0.511052 0.264733 0.931832 O\n0.011052 0.735267 0.568168 O\n0.488948 0.735267 0.068168 O\n0.988948 0.264733 0.431832 O\n0.168582 0.215409 0.013663 O\n0.668582 0.784591 0.486337 O\n0.831418 0.784591 0.986337 O\n0.331418 0.215409 0.513663 O\n0.209205 0.438149 0.086235 O\n0.709205 0.561851 0.413765 O\n0.790795 0.561851 0.913765 O\n0.290795 0.438149 0.586235 O\n0.749911 0.094832 0.094831 O\n0.249911 0.905168 0.405169 O\n0.250089 0.905168 0.905169 O\n0.750089 0.094832 0.594831 O\n0.589842 0.105694 0.284510 O\n0.089842 0.894306 0.215490 O\n0.410158 0.894306 0.715490 O\n0.910158 0.105694 0.784510 O\n",
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"elements": [
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],
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"density_atomic": 0.08848307967876787,
"volume": 678.0957468685102,
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"formula_full": "Cd4 H24 C8 O24",
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"updated_at": "2021-11-28T01:34:45.874000Z",
"spacegroup": 14
},
{
"id": "mp-766102",
"created_at": "2022-09-04T14:40:56.019214Z",
"structure_string": "Ta8 Mn4 O24\n1.0\n5.819023 0.000000 0.000000\n0.000000 7.145871 0.000000\n0.000000 2.696252 10.519061\nTa Mn O\n8 4 24\ndirect\n0.337005 0.836243 0.577988 Ta\n0.662995 0.163757 0.422012 Ta\n0.149194 0.000000 0.250000 Ta\n0.320334 0.500000 0.250000 Ta\n0.662995 0.836243 0.077988 Ta\n0.337005 0.163757 0.922012 Ta\n0.850806 0.000000 0.750000 Ta\n0.679666 0.500000 0.750000 Ta\n0.176814 0.344557 0.581907 Mn\n0.823186 0.655443 0.418093 Mn\n0.823186 0.344557 0.081907 Mn\n0.176814 0.655443 0.918093 Mn\n0.866732 0.138342 0.565653 O\n0.394190 0.119377 0.548485 O\n0.397647 0.561578 0.621543 O\n0.605810 0.880623 0.451515 O\n0.878953 0.512148 0.614369 O\n0.133268 0.861658 0.434347 O\n0.121047 0.487852 0.385631 O\n0.885862 0.834641 0.214680 O\n0.133268 0.138342 0.065653 O\n0.602353 0.438422 0.378457 O\n0.370544 0.800987 0.218642 O\n0.605810 0.119377 0.048485 O\n0.370544 0.199013 0.281358 O\n0.602353 0.561578 0.121543 O\n0.394190 0.880623 0.951515 O\n0.885862 0.165359 0.285320 O\n0.121047 0.512148 0.114369 O\n0.866732 0.861658 0.934347 O\n0.878953 0.487852 0.885631 O\n0.114138 0.834641 0.714680 O\n0.397647 0.438422 0.878457 O\n0.629456 0.800987 0.718642 O\n0.629456 0.199013 0.781358 O\n0.114138 0.165359 0.785320 O\n",
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"elements": [
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"formula_full": "Ta8 Mn4 O24",
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"spacegroup": 13
},
{
"id": "mp-774509",
"created_at": "2022-09-04T14:45:30.168350Z",
"structure_string": "Na10 Mn4 P4 C4 O28\n1.0\n9.032150 0.000000 0.107643\n0.000000 6.603558 0.000000\n0.094815 0.000000 10.556595\nNa Mn P C O\n10 4 4 4 28\ndirect\n0.077387 0.250000 0.885450 Na\n0.253931 0.007222 0.615056 Na\n0.253931 0.492778 0.615056 Na\n0.242476 0.999711 0.132346 Na\n0.242476 0.500289 0.132346 Na\n0.746069 0.507222 0.884944 Na\n0.746069 0.992778 0.884944 Na\n0.757524 0.499711 0.367654 Na\n0.757524 0.000289 0.367654 Na\n0.922613 0.750000 0.614550 Na\n0.353880 0.750000 0.890176 Mn\n0.357379 0.750000 0.387740 Mn\n0.646120 0.250000 0.609824 Mn\n0.642621 0.250000 0.112260 Mn\n0.419392 0.250000 0.850199 P\n0.423914 0.250000 0.351486 P\n0.580608 0.750000 0.649801 P\n0.576086 0.750000 0.148514 P\n0.066078 0.750000 0.859876 C\n0.069678 0.750000 0.369231 C\n0.933922 0.250000 0.640124 C\n0.930322 0.250000 0.130769 C\n0.075462 0.250000 0.647744 O\n0.071435 0.250000 0.123740 O\n0.134044 0.750000 0.967663 O\n0.145005 0.750000 0.476086 O\n0.149431 0.750000 0.756696 O\n0.148125 0.750000 0.266062 O\n0.322741 0.062778 0.887595 O\n0.322741 0.437222 0.887595 O\n0.333065 0.059238 0.389532 O\n0.333065 0.440762 0.389532 O\n0.444948 0.250000 0.702308 O\n0.430247 0.750000 0.584478 O\n0.445578 0.250000 0.202942 O\n0.422733 0.750000 0.085620 O\n0.569753 0.250000 0.915522 O\n0.555052 0.750000 0.797692 O\n0.577267 0.250000 0.414380 O\n0.554422 0.750000 0.297058 O\n0.677259 0.562778 0.612405 O\n0.677259 0.937222 0.612405 O\n0.666935 0.559238 0.110468 O\n0.666935 0.940762 0.110468 O\n0.850569 0.250000 0.743304 O\n0.851875 0.250000 0.233938 O\n0.865956 0.250000 0.532337 O\n0.854995 0.250000 0.023914 O\n0.924538 0.750000 0.852256 O\n0.928565 0.750000 0.376260 O\n",
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"density_atomic": 0.07941883195911316,
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"formula_full": "Na10 Mn4 P4 C4 O28",
"formula_reduced": "Na5Mn2P2(CO7)2",
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{
"id": "mp-1517926",
"created_at": "2022-09-04T14:44:29.389660Z",
"structure_string": "Nd4 Eu8 Sb4 O24\n1.0\n8.457819 0.000000 0.000000\n-0.000000 8.457819 0.000000\n0.000000 0.000000 8.457819\nNd Eu Sb O\n4 8 4 24\ndirect\n0.750000 0.750000 0.750000 Nd\n0.750000 0.250000 0.250000 Nd\n0.250000 0.750000 0.250000 Nd\n0.250000 0.250000 0.750000 Nd\n0.500000 0.500000 0.500000 Eu\n-0.000000 -0.000000 -0.000000 Eu\n-0.000000 -0.000000 0.500000 Eu\n-0.000000 0.500000 -0.000000 Eu\n0.500000 -0.000000 -0.000000 Eu\n0.500000 0.500000 -0.000000 Eu\n0.500000 -0.000000 0.500000 Eu\n-0.000000 0.500000 0.500000 Eu\n0.250000 0.250000 0.250000 Sb\n0.250000 0.750000 0.750000 Sb\n0.750000 0.250000 0.750000 Sb\n0.750000 0.750000 0.250000 Sb\n0.211927 0.296482 0.480814 O\n0.211927 0.703518 0.519186 O\n0.788073 0.296482 0.519186 O\n0.788073 0.703518 0.480814 O\n0.296482 0.480814 0.211927 O\n0.703518 0.519186 0.211927 O\n0.296482 0.519186 0.788073 O\n0.703518 0.480814 0.788073 O\n0.480814 0.211927 0.296482 O\n0.519186 0.211927 0.703518 O\n0.519186 0.788073 0.296482 O\n0.480814 0.788073 0.703518 O\n0.288073 0.203518 0.019186 O\n0.288073 0.796482 0.980814 O\n0.711927 0.203518 0.980814 O\n0.711927 0.796482 0.019186 O\n0.203518 0.019186 0.288073 O\n0.796482 0.980814 0.288073 O\n0.203518 0.980814 0.711927 O\n0.796482 0.019186 0.711927 O\n0.019186 0.288073 0.203518 O\n0.980814 0.288073 0.796482 O\n0.980814 0.711927 0.203518 O\n0.019186 0.711927 0.796482 O\n",
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{
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"structure_string": "Na10 Mn4 P4 C4 O28\n1.0\n6.715650 0.000000 0.000000\n0.000000 10.332864 0.000000\n0.000000 5.150881 9.114432\nNa Mn P C O\n10 4 4 4 28\ndirect\n0.750000 0.919078 0.922142 Na\n0.992774 0.744991 0.256835 Na\n0.507226 0.744991 0.256835 Na\n0.999184 0.757872 0.737657 Na\n0.500816 0.757872 0.737657 Na\n0.499184 0.242128 0.262343 Na\n0.000816 0.242128 0.262343 Na\n0.492774 0.255009 0.743165 Na\n0.007226 0.255009 0.743165 Na\n0.250000 0.080922 0.077858 Na\n0.250000 0.643989 0.068086 Mn\n0.250000 0.643310 0.567360 Mn\n0.750000 0.356690 0.432640 Mn\n0.750000 0.356011 0.931914 Mn\n0.750000 0.583981 0.059501 P\n0.750000 0.580003 0.560632 P\n0.250000 0.419997 0.439368 P\n0.250000 0.416019 0.940499 P\n0.250000 0.936780 0.900014 C\n0.250000 0.930802 0.395476 C\n0.750000 0.069198 0.604524 C\n0.750000 0.063220 0.099986 C\n0.750000 0.927529 0.679556 O\n0.750000 0.920598 0.171488 O\n0.250000 0.868851 0.045176 O\n0.250000 0.858101 0.539417 O\n0.250000 0.853183 0.840065 O\n0.250000 0.849212 0.332495 O\n0.934016 0.678861 0.053272 O\n0.565984 0.678861 0.053272 O\n0.938418 0.670169 0.553138 O\n0.561582 0.670169 0.553138 O\n0.750000 0.557025 0.421583 O\n0.250000 0.575148 0.300818 O\n0.750000 0.563914 0.920547 O\n0.250000 0.571082 0.800588 O\n0.750000 0.428918 0.199412 O\n0.250000 0.436086 0.079453 O\n0.750000 0.424852 0.699182 O\n0.250000 0.442975 0.578417 O\n0.438418 0.329831 0.446862 O\n0.061582 0.329831 0.446862 O\n0.434016 0.321139 0.946728 O\n0.065984 0.321139 0.946728 O\n0.750000 0.150788 0.667505 O\n0.750000 0.146817 0.159935 O\n0.750000 0.141899 0.460583 O\n0.750000 0.131149 0.954824 O\n0.250000 0.079402 0.828512 O\n0.250000 0.072471 0.320444 O\n",
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{
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"created_at": "2022-09-04T14:42:56.789037Z",
"structure_string": "Pr4 H12 C4 S4 O28\n1.0\n7.059530 0.000000 0.000000\n0.000000 7.059530 0.000000\n0.000000 0.000000 11.980538\nPr H C S O\n4 12 4 4 28\ndirect\n0.114464 0.631185 0.907212 Pr\n0.885536 0.368815 0.407212 Pr\n0.631185 0.885536 0.657212 Pr\n0.368815 0.114464 0.157212 Pr\n0.031589 0.140338 0.866386 H\n0.968411 0.859662 0.366386 H\n0.140338 0.968411 0.616386 H\n0.859662 0.031589 0.116386 H\n0.175361 0.399658 0.688382 H\n0.824639 0.600342 0.188382 H\n0.399658 0.824639 0.438382 H\n0.600342 0.175361 0.938382 H\n0.382886 0.458750 0.725428 H\n0.617114 0.541250 0.225428 H\n0.458750 0.617114 0.475428 H\n0.541250 0.382886 0.975428 H\n0.113525 0.135942 0.944560 C\n0.886475 0.864058 0.444560 C\n0.135942 0.886475 0.694560 C\n0.864058 0.113525 0.194560 C\n0.765019 0.387346 0.713133 S\n0.234981 0.612654 0.213133 S\n0.387346 0.234981 0.463133 S\n0.612654 0.765019 0.963133 S\n0.888244 0.366676 0.613445 O\n0.111756 0.633324 0.113445 O\n0.366676 0.111756 0.363445 O\n0.633324 0.888244 0.863445 O\n0.618277 0.537887 0.692654 O\n0.381723 0.462113 0.192654 O\n0.537887 0.381723 0.442654 O\n0.462113 0.618277 0.942654 O\n0.882523 0.441021 0.809994 O\n0.117477 0.558979 0.309994 O\n0.441021 0.117477 0.559994 O\n0.558979 0.882523 0.059994 O\n0.669622 0.206285 0.739303 O\n0.330378 0.793715 0.239303 O\n0.206285 0.330378 0.489303 O\n0.793715 0.669622 0.989303 O\n0.155797 0.290684 0.992455 O\n0.844203 0.709316 0.492455 O\n0.290684 0.844203 0.742455 O\n0.709316 0.155797 0.242455 O\n0.160993 0.975432 0.985373 O\n0.839007 0.024568 0.485373 O\n0.975432 0.839007 0.735373 O\n0.024568 0.160993 0.235373 O\n0.253718 0.431735 0.753157 O\n0.746282 0.568265 0.253157 O\n0.431735 0.746282 0.503157 O\n0.568265 0.253718 0.003157 O\n",
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{
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"id": "mp-1197612",
"created_at": "2022-09-04T14:40:55.331257Z",
"structure_string": "Nd4 H12 C4 S4 O28\n1.0\n7.051170 0.000000 0.000000\n0.000000 7.051170 0.000000\n0.000000 0.000000 11.935287\nNd H C S O\n4 12 4 4 28\ndirect\n0.870864 0.613138 0.722286 Nd\n0.129136 0.386862 0.222286 Nd\n0.613138 0.129136 0.472286 Nd\n0.386862 0.870864 0.972286 Nd\n0.362277 0.524336 0.686007 H\n0.637723 0.475664 0.186007 H\n0.524336 0.637723 0.436007 H\n0.475664 0.362277 0.936007 H\n0.040623 0.884304 0.544593 H\n0.959377 0.115696 0.044593 H\n0.884304 0.959377 0.294593 H\n0.115696 0.040623 0.794593 H\n0.105408 0.676238 0.508047 H\n0.894592 0.323762 0.008047 H\n0.676238 0.894592 0.258047 H\n0.323762 0.105408 0.758047 H\n0.366565 0.615275 0.761101 C\n0.633435 0.384725 0.261101 C\n0.615275 0.633435 0.511101 C\n0.384725 0.366565 0.011101 C\n0.730416 0.111443 0.776303 S\n0.269584 0.888557 0.276303 S\n0.111443 0.269584 0.526303 S\n0.888557 0.730416 0.026303 S\n0.876915 0.959515 0.758748 O\n0.123085 0.040485 0.258748 O\n0.959515 0.123085 0.508748 O\n0.040485 0.876915 0.008748 O\n0.611643 0.064537 0.874393 O\n0.388357 0.935463 0.374393 O\n0.064537 0.388357 0.624393 O\n0.935463 0.611643 0.124393 O\n0.606807 0.127195 0.675960 O\n0.393193 0.872805 0.175960 O\n0.127195 0.393193 0.425960 O\n0.872805 0.606807 0.925960 O\n0.826384 0.293630 0.798847 O\n0.173616 0.706370 0.298847 O\n0.293630 0.173616 0.548847 O\n0.706370 0.826384 0.048847 O\n0.211329 0.662075 0.807384 O\n0.788671 0.337925 0.307384 O\n0.662075 0.788671 0.557384 O\n0.337925 0.211329 0.057384 O\n0.527043 0.666725 0.800674 O\n0.472957 0.333275 0.300674 O\n0.666725 0.472957 0.550674 O\n0.333275 0.527043 0.050674 O\n0.069713 0.755531 0.572158 O\n0.930287 0.244469 0.072158 O\n0.755531 0.930287 0.322158 O\n0.244469 0.069713 0.822158 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Nd",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-Nd-O-S",
"density": 3.395312065308184,
"density_atomic": 0.08762905054024259,
"volume": 593.4105148853533,
"volume_molar": 6.87231086366091,
"formula_full": "Nd4 H12 C4 S4 O28",
"formula_reduced": "NdH3CSO7",
"formula_anonymous": "ABCD3E7",
"energy": -357.01326688,
"energy_per_atom": -6.865639747692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.77726688,
"band_gap": 4.6221,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036195,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.169000Z",
"spacegroup": 76
}
]
}