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{
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"structure_string": "Si18 O36\n1.0\n7.222152 0.000000 0.000000\n0.000000 7.222152 0.000000\n0.000000 0.000000 21.123626\nSi O\n18 36\ndirect\n0.282271 0.500000 0.076291 Si\n0.500000 0.282271 0.576291 Si\n0.500000 0.717729 0.576291 Si\n0.282271 0.500000 0.923709 Si\n0.717729 0.500000 0.923709 Si\n0.717729 0.500000 0.076291 Si\n0.500000 0.282271 0.423709 Si\n0.500000 0.717729 0.423709 Si\n0.000000 0.793147 0.127837 Si\n0.206853 0.000000 0.627837 Si\n0.793147 0.000000 0.627837 Si\n0.000000 0.206853 0.872163 Si\n0.000000 0.793147 0.872163 Si\n0.000000 0.206853 0.127837 Si\n0.793147 0.000000 0.372163 Si\n0.206853 0.000000 0.372163 Si\n0.000000 0.000000 0.750000 Si\n0.000000 0.000000 0.250000 Si\n0.255532 0.500000 0.000000 O\n0.500000 0.255532 0.500000 O\n0.500000 0.744468 0.500000 O\n0.744468 0.500000 0.000000 O\n0.185657 0.683860 0.105924 O\n0.316140 0.185657 0.605924 O\n0.683860 0.814343 0.605924 O\n0.185657 0.316140 0.894076 O\n0.814343 0.683860 0.894076 O\n0.814343 0.316140 0.105924 O\n0.683860 0.185657 0.394076 O\n0.316140 0.814343 0.394076 O\n0.814343 0.316140 0.894076 O\n0.683860 0.814343 0.394076 O\n0.316140 0.185657 0.394076 O\n0.814343 0.683860 0.105924 O\n0.185657 0.316140 0.105924 O\n0.185657 0.683860 0.894076 O\n0.316140 0.814343 0.605924 O\n0.683860 0.185657 0.605924 O\n0.500000 0.500000 0.094699 O\n0.500000 0.500000 0.594699 O\n0.500000 0.500000 0.905301 O\n0.500000 0.500000 0.405301 O\n0.000000 0.000000 0.096419 O\n0.000000 0.000000 0.596419 O\n0.000000 0.000000 0.903581 O\n0.000000 0.000000 0.403581 O\n0.000000 0.815828 0.204979 O\n0.184172 0.000000 0.704979 O\n0.815828 0.000000 0.704979 O\n0.000000 0.184172 0.795021 O\n0.000000 0.815828 0.795021 O\n0.000000 0.184172 0.204979 O\n0.815828 0.000000 0.295021 O\n0.184172 0.000000 0.295021 O\n",
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{
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"structure_string": "Ba12 Pr4 Fe8 O30\n1.0\n10.349865 6.019253 0.000000\n-10.349865 6.019253 0.000000\n0.000000 0.045079 7.175407\nBa Pr Fe O\n12 4 8 30\ndirect\n0.823276 0.172408 0.334635 Ba\n0.826139 0.651346 0.335552 Ba\n0.347494 0.171800 0.336190 Ba\n0.172408 0.823276 0.834635 Ba\n0.171800 0.347494 0.836190 Ba\n0.651346 0.826139 0.835552 Ba\n0.001040 0.999989 0.496958 Ba\n0.999989 0.001040 0.996958 Ba\n0.521539 0.045518 0.670667 Ba\n0.045518 0.521539 0.170667 Ba\n0.668055 0.334689 0.021485 Ba\n0.334689 0.668055 0.521485 Ba\n0.520562 0.478559 0.663485 Pr\n0.955462 0.477755 0.668504 Pr\n0.478559 0.520562 0.163485 Pr\n0.477755 0.955462 0.168504 Pr\n0.818617 0.175306 0.833853 Fe\n0.816974 0.644527 0.829661 Fe\n0.358227 0.181397 0.842610 Fe\n0.175306 0.818617 0.333853 Fe\n0.181397 0.358227 0.342610 Fe\n0.644527 0.816974 0.329661 Fe\n0.662889 0.333230 0.474498 Fe\n0.333230 0.662889 0.974498 Fe\n0.090065 0.897563 0.227638 O\n0.098184 0.195576 0.233315 O\n0.809532 0.898278 0.229635 O\n0.897563 0.090065 0.727638 O\n0.898278 0.809532 0.729635 O\n0.195576 0.098184 0.733315 O\n0.758676 0.259177 0.658889 O\n0.746101 0.503347 0.654918 O\n0.496785 0.260833 0.660228 O\n0.259177 0.758676 0.158889 O\n0.260833 0.496785 0.160228 O\n0.503347 0.746101 0.154918 O\n0.064795 0.675947 0.490322 O\n0.334177 0.396868 0.473524 O\n0.605845 0.932521 0.450884 O\n0.068982 0.391052 0.491965 O\n0.326519 0.935691 0.455700 O\n0.603136 0.664547 0.467424 O\n0.935691 0.326519 0.955700 O\n0.664547 0.603136 0.967424 O\n0.391052 0.068982 0.991965 O\n0.932521 0.605845 0.950884 O\n0.675947 0.064795 0.990322 O\n0.396868 0.334177 0.973524 O\n0.581492 0.418154 0.330593 O\n0.584386 0.174047 0.321358 O\n0.825010 0.415918 0.340520 O\n0.418154 0.581492 0.830593 O\n0.415918 0.825010 0.840520 O\n0.174047 0.584386 0.821358 O\n",
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{
"id": "mp-1214704",
"created_at": "2022-09-04T14:40:05.403878Z",
"structure_string": "Ba8 Cd22 Ge24\n1.0\n11.559220 0.000000 0.000000\n0.000000 11.559220 0.000000\n0.000000 0.000000 11.559220\nBa Cd Ge\n8 22 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.250000 0.000000 0.500000 Ba\n0.750000 0.000000 0.500000 Ba\n0.500000 0.250000 0.000000 Ba\n0.500000 0.750000 0.000000 Ba\n0.000000 0.500000 0.250000 Ba\n0.000000 0.500000 0.750000 Ba\n0.178862 0.178862 0.178862 Cd\n0.821138 0.821138 0.821138 Cd\n0.821138 0.821138 0.178862 Cd\n0.821138 0.178862 0.821138 Cd\n0.678862 0.678862 0.321138 Cd\n0.178862 0.178862 0.821138 Cd\n0.178862 0.821138 0.178862 Cd\n0.321138 0.321138 0.678862 Cd\n0.178862 0.821138 0.821138 Cd\n0.321138 0.321138 0.321138 Cd\n0.821138 0.178862 0.178862 Cd\n0.678862 0.678862 0.678862 Cd\n0.678862 0.321138 0.678862 Cd\n0.321138 0.678862 0.321138 Cd\n0.321138 0.678862 0.678862 Cd\n0.678862 0.321138 0.321138 Cd\n0.250000 0.500000 0.000000 Cd\n0.750000 0.500000 0.000000 Cd\n0.000000 0.250000 0.500000 Cd\n0.000000 0.750000 0.500000 Cd\n0.500000 0.000000 0.250000 Cd\n0.500000 0.000000 0.750000 Cd\n0.000000 0.104872 0.317190 Ge\n0.000000 0.895128 0.682810 Ge\n0.000000 0.895128 0.317190 Ge\n0.000000 0.104872 0.682810 Ge\n0.317190 0.000000 0.104872 Ge\n0.604872 0.500000 0.182810 Ge\n0.682810 0.000000 0.895128 Ge\n0.395128 0.500000 0.817190 Ge\n0.317190 0.000000 0.895128 Ge\n0.395128 0.500000 0.182810 Ge\n0.682810 0.000000 0.104872 Ge\n0.604872 0.500000 0.817190 Ge\n0.104872 0.317190 0.000000 Ge\n0.500000 0.817190 0.395128 Ge\n0.895128 0.682810 0.000000 Ge\n0.500000 0.182810 0.604872 Ge\n0.104872 0.682810 0.000000 Ge\n0.500000 0.182810 0.395128 Ge\n0.895128 0.317190 0.000000 Ge\n0.500000 0.817190 0.604872 Ge\n0.182810 0.604872 0.500000 Ge\n0.817190 0.395128 0.500000 Ge\n0.182810 0.395128 0.500000 Ge\n0.817190 0.604872 0.500000 Ge\n",
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"formula_full": "Ba8 Cd22 Ge24",
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{
"id": "mp-626317",
"created_at": "2022-09-04T14:39:59.187419Z",
"structure_string": "Ca2 H32 O20\n1.0\n6.060477 0.000000 0.000000\n0.156806 6.366505 0.000000\n0.049572 0.436151 11.316787\nCa H O\n2 32 20\ndirect\n0.994399 0.003734 0.514025 Ca\n0.002520 0.002592 0.998671 Ca\n0.738423 0.621198 0.388378 H\n0.985708 0.674191 0.335970 H\n0.083910 0.372788 0.317397 H\n0.300041 0.378400 0.398170 H\n0.409400 0.961068 0.387872 H\n0.378313 0.717279 0.402723 H\n0.686887 0.095824 0.298810 H\n0.622345 0.279625 0.395041 H\n0.291423 0.637651 0.889291 H\n0.074630 0.650098 0.803339 H\n0.956495 0.421736 0.914472 H\n0.710043 0.377645 0.897828 H\n0.731349 0.855893 0.801491 H\n0.621105 0.724979 0.907917 H\n0.369214 0.299821 0.891989 H\n0.426211 0.067061 0.859508 H\n0.161854 0.258488 0.716379 H\n0.279024 0.375966 0.607305 H\n0.973504 0.545369 0.625329 H\n0.728685 0.616594 0.602403 H\n0.627027 0.265424 0.614973 H\n0.546197 0.033031 0.631038 H\n0.280479 0.836720 0.718873 H\n0.382782 0.729654 0.605080 H\n0.701650 0.412190 0.103667 H\n0.841269 0.280020 0.202832 H\n0.017429 0.575972 0.124735 H\n0.267361 0.625775 0.103642 H\n0.262619 0.121799 0.206445 H\n0.368909 0.261698 0.098180 H\n0.741408 0.832665 0.216488 H\n0.556076 0.967121 0.139229 H\n0.509552 0.498813 0.434901 O\n0.485666 0.504535 0.936008 O\n0.499916 0.502467 0.567106 O\n0.476413 0.470184 0.067091 O\n0.839705 0.731826 0.353234 O\n0.170704 0.286682 0.373567 O\n0.294094 0.855884 0.387026 O\n0.696125 0.136942 0.381512 O\n0.168839 0.735886 0.850957 O\n0.862828 0.315593 0.882339 O\n0.689925 0.865013 0.884888 O\n0.299207 0.164562 0.865817 O\n0.134063 0.309984 0.634160 O\n0.878129 0.675641 0.622443 O\n0.682152 0.117879 0.633129 O\n0.321312 0.868344 0.634897 O\n0.864155 0.364327 0.130524 O\n0.118653 0.697191 0.117298 O\n0.303954 0.114584 0.123011 O\n0.716963 0.947014 0.154967 O\n",
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{
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"structure_string": "Sr2 V4 P4 H16 O28\n1.0\n4.553622 4.550831 0.000000\n-4.553622 4.550831 0.000000\n0.000000 2.411435 12.907132\nSr V P H O\n2 4 4 16 28\ndirect\n0.455424 0.067911 0.779155 Sr\n0.067911 0.455424 0.279155 Sr\n0.247349 0.026473 0.481235 V\n0.026473 0.247349 0.981235 V\n0.737262 0.497617 0.565398 V\n0.497617 0.737262 0.065398 V\n0.733662 0.011296 0.525142 P\n0.011296 0.733662 0.025142 P\n0.240765 0.511925 0.523264 P\n0.511925 0.240765 0.023264 P\n0.361469 0.069850 0.232165 H\n0.069850 0.361469 0.732165 H\n0.137034 0.990236 0.282137 H\n0.990236 0.137034 0.782137 H\n0.713026 0.402629 0.832256 H\n0.402629 0.713026 0.332256 H\n0.709751 0.619998 0.763674 H\n0.619998 0.709751 0.263674 H\n0.927829 0.837415 0.830280 H\n0.837415 0.927829 0.330280 H\n0.926057 0.885836 0.708497 H\n0.885836 0.926057 0.208497 H\n0.309559 0.688867 0.694309 H\n0.688867 0.309559 0.194309 H\n0.373040 0.599837 0.800575 H\n0.599837 0.373040 0.300575 H\n0.215126 0.999721 0.608823 O\n0.999721 0.215126 0.108823 O\n0.559472 0.019644 0.454460 O\n0.019644 0.559472 0.954460 O\n0.943654 0.049369 0.452488 O\n0.049369 0.943654 0.952488 O\n0.257101 0.344583 0.447195 O\n0.344583 0.257101 0.947195 O\n0.246236 0.723618 0.449713 O\n0.723618 0.246236 0.949713 O\n0.792720 0.516811 0.439041 O\n0.516811 0.792720 0.939041 O\n0.732082 0.796622 0.594965 O\n0.796622 0.732082 0.094965 O\n0.036246 0.485474 0.601247 O\n0.485474 0.036246 0.101247 O\n0.420515 0.498594 0.591195 O\n0.498594 0.420515 0.091195 O\n0.702544 0.178348 0.602611 O\n0.178348 0.702544 0.102611 O\n0.252355 0.086311 0.291468 O\n0.086311 0.252355 0.791468 O\n0.671363 0.471401 0.765198 O\n0.471401 0.671363 0.265198 O\n0.847031 0.902630 0.776173 O\n0.902630 0.847031 0.276173 O\n0.298882 0.716449 0.766403 O\n0.716449 0.298882 0.266403 O\n",
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"formula_full": "Sr2 V4 P4 H16 O28",
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{
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"structure_string": "Ba12 Pr4 Co8 O30\n1.0\n7.114939 0.000000 0.000000\n-0.036323 11.931114 0.000000\n-0.132558 -5.907754 10.425118\nBa Pr Co O\n12 4 8 30\ndirect\n0.997148 0.334087 0.662621 Ba\n0.487549 0.665716 0.334005 Ba\n0.674589 0.652200 0.822127 Ba\n0.675294 0.170748 0.352905 Ba\n0.675766 0.173828 0.820070 Ba\n0.176215 0.353725 0.174466 Ba\n0.173946 0.824250 0.650120 Ba\n0.170770 0.822428 0.178632 Ba\n0.334394 0.046783 0.520508 Ba\n0.837611 0.522024 0.049799 Ba\n0.499233 0.003690 0.003672 Ba\n0.000666 0.001535 0.000455 Ba\n0.338092 0.473396 0.952795 Pr\n0.344305 0.480116 0.525699 Pr\n0.839321 0.950402 0.474217 Pr\n0.845835 0.526698 0.479838 Pr\n0.177529 0.648281 0.823349 Co\n0.165331 0.182650 0.354962 Co\n0.171455 0.174304 0.819344 Co\n0.667936 0.356831 0.183364 Co\n0.675366 0.822643 0.648026 Co\n0.669042 0.816512 0.170635 Co\n0.542692 0.335264 0.665473 Co\n0.027667 0.660643 0.331406 Co\n0.537821 0.402160 0.331587 O\n0.560778 0.933020 0.606019 O\n0.520963 0.676808 0.065148 O\n0.551235 0.662280 0.601591 O\n0.519382 0.393697 0.070068 O\n0.560654 0.932828 0.329832 O\n0.048526 0.599685 0.662427 O\n0.017274 0.069019 0.391993 O\n0.062579 0.328757 0.936531 O\n0.037103 0.333339 0.398808 O\n0.058117 0.601927 0.927679 O\n0.021387 0.062226 0.675008 O\n0.353154 0.506032 0.746631 O\n0.347553 0.260626 0.495514 O\n0.341635 0.256359 0.757928 O\n0.854823 0.497525 0.261855 O\n0.847714 0.749267 0.505999 O\n0.844397 0.757195 0.259329 O\n0.685153 0.173711 0.584589 O\n0.661939 0.413536 0.824183 O\n0.679423 0.416981 0.581082 O\n0.164766 0.817288 0.409322 O\n0.187742 0.585505 0.171451 O\n0.176344 0.584861 0.420036 O\n0.768867 0.198901 0.090206 O\n0.756376 0.892401 0.813206 O\n0.767665 0.904162 0.097413 O\n0.265363 0.810921 0.891261 O\n0.262856 0.091905 0.195636 O\n0.261640 0.088320 0.899179 O\n",
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"id": "mp-554217",
"created_at": "2022-09-04T14:39:30.689616Z",
"structure_string": "Hf2 Mo4 Se16 Cl28 O4\n1.0\n7.392906 0.000000 0.000000\n0.000000 13.869187 0.000000\n0.000000 3.872670 15.200041\nHf Mo Se Cl O\n2 4 16 28 4\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.000000 0.500000 Hf\n0.191630 0.553713 0.401834 Mo\n0.691630 0.446287 0.098166 Mo\n0.808370 0.446287 0.598166 Mo\n0.308370 0.553713 0.901834 Mo\n0.883589 0.152372 0.285454 Se\n0.992678 0.742213 0.634422 Se\n0.507322 0.742213 0.134422 Se\n0.616411 0.152372 0.785454 Se\n0.753524 0.709697 0.230760 Se\n0.253524 0.290303 0.269240 Se\n0.631285 0.817606 0.310208 Se\n0.368715 0.182394 0.689792 Se\n0.868715 0.817606 0.810208 Se\n0.383589 0.847628 0.214546 Se\n0.116411 0.847628 0.714546 Se\n0.007322 0.257787 0.365578 Se\n0.492678 0.257787 0.865578 Se\n0.246476 0.290303 0.769240 Se\n0.746476 0.709697 0.730760 Se\n0.131285 0.182394 0.189792 Se\n0.112278 0.831678 0.077884 Cl\n0.784908 0.927475 0.469983 Cl\n0.972197 0.290060 0.622118 Cl\n0.660392 0.467660 0.939727 Cl\n0.620728 0.023655 0.640894 Cl\n0.715092 0.927475 0.969983 Cl\n0.612278 0.168322 0.422116 Cl\n0.887722 0.168322 0.922116 Cl\n0.284908 0.072525 0.030017 Cl\n0.879272 0.023655 0.140894 Cl\n0.223344 0.379127 0.932100 Cl\n0.776656 0.620873 0.067900 Cl\n0.339608 0.532340 0.060273 Cl\n0.379272 0.976345 0.359106 Cl\n0.723344 0.620873 0.567900 Cl\n0.160392 0.532340 0.560273 Cl\n0.609943 0.453268 0.241447 Cl\n0.472197 0.709940 0.877882 Cl\n0.120728 0.976345 0.859106 Cl\n0.387722 0.831678 0.577884 Cl\n0.027803 0.709940 0.377882 Cl\n0.890057 0.453268 0.741447 Cl\n0.390057 0.546732 0.758553 Cl\n0.839608 0.467660 0.439727 Cl\n0.109943 0.546732 0.258553 Cl\n0.215092 0.072525 0.530017 Cl\n0.276656 0.379127 0.432100 Cl\n0.527803 0.290060 0.122118 Cl\n0.096686 0.602108 0.888355 O\n0.596686 0.397892 0.611645 O\n0.903314 0.397892 0.111645 O\n0.403314 0.602108 0.388355 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Hf",
"Mo",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Hf-Mo-O-Se",
"density": 3.2611478735800326,
"density_atomic": 0.03464837031154613,
"volume": 1558.5148598462417,
"volume_molar": 17.380733078788406,
"formula_full": "Hf2 Mo4 Se16 Cl28 O4",
"formula_reduced": "HfMo2Se8(Cl7O)2",
"formula_anonymous": "AB2C2D8E14",
"energy": -251.79557743,
"energy_per_atom": -4.662881063518519,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.04757743,
"band_gap": 0.875,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9381259,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.545000Z",
"spacegroup": 14
}
]
}