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{
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"structure_string": "Ba6 Ca2 Cu2 Si12 O34\n1.0\n3.590764 -7.300817 0.000000\n3.590764 7.300817 0.000000\n0.000000 0.000000 16.297080\nBa Ca Cu Si O\n6 2 2 12 34\ndirect\n0.985610 0.496420 0.613612 Ba\n0.503580 0.014390 0.386388 Ba\n0.503580 0.014390 0.113612 Ba\n0.985610 0.496420 0.886388 Ba\n0.021426 0.039554 0.250000 Ba\n0.960446 0.978574 0.750000 Ba\n0.999437 0.000563 0.000000 Ca\n0.999437 0.000563 0.500000 Ca\n0.522507 0.477493 0.000000 Cu\n0.522507 0.477493 0.500000 Cu\n0.654990 0.418907 0.250000 Si\n0.581093 0.345010 0.750000 Si\n0.432641 0.607714 0.250000 Si\n0.392286 0.567359 0.750000 Si\n0.134616 0.395131 0.089885 Si\n0.604869 0.865384 0.910115 Si\n0.604869 0.865384 0.589885 Si\n0.134616 0.395131 0.410115 Si\n0.939887 0.626315 0.094733 Si\n0.373685 0.060113 0.905267 Si\n0.373685 0.060113 0.594733 Si\n0.939887 0.626315 0.405267 Si\n0.234389 0.375003 0.007219 O\n0.624997 0.765611 0.992781 O\n0.624997 0.765611 0.507219 O\n0.234389 0.375003 0.492781 O\n0.293531 0.468945 0.169753 O\n0.531055 0.706469 0.830247 O\n0.531055 0.706469 0.669753 O\n0.293531 0.468945 0.330247 O\n0.114607 0.585327 0.075041 O\n0.414673 0.885393 0.924959 O\n0.414673 0.885393 0.575041 O\n0.114607 0.585327 0.424959 O\n0.516046 0.842642 0.250000 O\n0.157358 0.483954 0.750000 O\n0.810967 0.575707 0.010007 O\n0.424293 0.189033 0.989993 O\n0.424293 0.189033 0.510007 O\n0.810967 0.575707 0.489993 O\n0.638694 0.611589 0.250000 O\n0.388411 0.361306 0.750000 O\n0.065481 0.865624 0.120872 O\n0.134376 0.934519 0.879128 O\n0.134376 0.934519 0.620872 O\n0.065481 0.865624 0.379128 O\n0.790088 0.453541 0.167331 O\n0.546459 0.209912 0.832669 O\n0.546459 0.209912 0.667331 O\n0.790088 0.453541 0.332669 O\n0.443069 0.188423 0.250000 O\n0.811577 0.556931 0.750000 O\n0.918837 0.170562 0.108672 O\n0.829438 0.081163 0.891328 O\n0.829438 0.081163 0.608672 O\n0.918837 0.170562 0.391328 O\n",
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{
"id": "mp-1203511",
"created_at": "2022-09-04T14:48:03.337376Z",
"structure_string": "Hg6 H12 Pt2 N4 Cl16\n1.0\n3.354962 9.680514 0.000000\n-3.354962 9.680514 0.000000\n0.000000 1.902103 13.154923\nHg H Pt N Cl\n6 12 2 4 16\ndirect\n0.000000 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.816600 0.787090 0.920214 Hg\n0.212910 0.183400 0.579786 Hg\n0.183400 0.212910 0.079786 Hg\n0.787090 0.816600 0.420214 Hg\n0.244732 0.514926 0.218708 H\n0.485074 0.755268 0.281292 H\n0.755268 0.485074 0.781292 H\n0.514926 0.244732 0.718708 H\n0.441983 0.381958 0.293127 H\n0.618042 0.558017 0.206873 H\n0.558017 0.618042 0.706873 H\n0.381958 0.441983 0.793127 H\n0.468234 0.408692 0.168740 H\n0.591308 0.531766 0.331260 H\n0.531766 0.591308 0.831260 H\n0.408692 0.468234 0.668740 H\n0.229395 0.770605 0.250000 Pt\n0.770605 0.229395 0.750000 Pt\n0.363773 0.484857 0.230694 N\n0.515143 0.636227 0.269306 N\n0.636227 0.515143 0.769306 N\n0.484857 0.363773 0.730694 N\n0.775779 0.349251 0.033400 Cl\n0.650749 0.224221 0.466600 Cl\n0.224221 0.650749 0.966600 Cl\n0.349251 0.775779 0.533400 Cl\n0.586482 0.111602 0.992448 Cl\n0.888398 0.413518 0.507552 Cl\n0.413518 0.888398 0.007552 Cl\n0.111602 0.586482 0.492448 Cl\n0.025397 0.467161 0.850409 Cl\n0.532839 0.974603 0.649591 Cl\n0.974603 0.532839 0.149591 Cl\n0.467161 0.025397 0.350409 Cl\n0.907862 0.926725 0.227350 Cl\n0.073275 0.092138 0.272650 Cl\n0.092138 0.073275 0.772650 Cl\n0.926725 0.907862 0.727350 Cl\n",
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{
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"structure_string": "K4 Te4 I4 O36\n1.0\n7.010420 0.000000 0.000000\n0.000000 8.641643 0.000000\n0.000000 0.000000 14.104975\nK Te I O\n4 4 4 36\ndirect\n0.006328 0.211978 0.411253 K\n0.506328 0.788022 0.588747 K\n0.506328 0.288022 0.911253 K\n0.006328 0.711978 0.088747 K\n0.986802 0.715226 0.414849 Te\n0.486802 0.284774 0.585151 Te\n0.486802 0.784774 0.914849 Te\n0.986802 0.215226 0.085151 Te\n0.010019 0.867172 0.745745 I\n0.510019 0.132828 0.254255 I\n0.510019 0.632828 0.245745 I\n0.010019 0.367172 0.754255 I\n0.935802 0.512373 0.367479 O\n0.435802 0.487627 0.632521 O\n0.435802 0.987627 0.867479 O\n0.935802 0.012373 0.132521 O\n0.058521 0.910259 0.469038 O\n0.558521 0.089741 0.530962 O\n0.558521 0.589741 0.969038 O\n0.058521 0.410259 0.030962 O\n0.351086 0.868836 0.023497 O\n0.851086 0.131164 0.976503 O\n0.851086 0.631164 0.523497 O\n0.351086 0.368836 0.476503 O\n0.153579 0.777713 0.308400 O\n0.653579 0.222287 0.691600 O\n0.653579 0.722287 0.808400 O\n0.153579 0.277713 0.191600 O\n0.254737 0.687105 0.452576 O\n0.754737 0.312895 0.547424 O\n0.754737 0.812895 0.952576 O\n0.254737 0.187105 0.047424 O\n0.233619 0.719686 0.873349 O\n0.733619 0.280314 0.126651 O\n0.733619 0.780314 0.373349 O\n0.233619 0.219686 0.626651 O\n0.529016 0.830269 0.194855 O\n0.029016 0.169731 0.805145 O\n0.029016 0.669731 0.694855 O\n0.529016 0.330269 0.305145 O\n0.276453 0.579623 0.196841 O\n0.776453 0.420377 0.803159 O\n0.776453 0.920377 0.696841 O\n0.276453 0.079623 0.303159 O\n0.678637 0.550540 0.158503 O\n0.178637 0.449460 0.841497 O\n0.178637 0.949460 0.658503 O\n0.678637 0.050540 0.341497 O\n",
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{
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"structure_string": "P8 H40 N8 O28\n1.0\n11.457537 0.000000 0.000000\n0.000000 8.326760 0.000000\n0.000000 2.548678 8.956890\nP H N O\n8 40 8 28\ndirect\n0.481165 0.251752 0.183674 P\n0.981165 0.748248 0.316326 P\n0.518835 0.748248 0.816326 P\n0.018835 0.251752 0.683674 P\n0.506276 0.865055 0.306677 P\n0.006276 0.134945 0.193323 P\n0.493724 0.134945 0.693323 P\n0.993724 0.865055 0.806677 P\n0.819959 0.987654 0.550399 H\n0.319959 0.012346 0.949601 H\n0.180041 0.012346 0.449601 H\n0.680041 0.987654 0.050399 H\n0.788148 0.128447 0.038604 H\n0.288148 0.871553 0.461396 H\n0.211852 0.871553 0.961396 H\n0.711852 0.128447 0.538604 H\n0.195485 0.030286 0.039148 H\n0.695485 0.969714 0.460852 H\n0.804515 0.969714 0.960852 H\n0.304515 0.030286 0.539148 H\n0.707000 0.120437 0.880439 H\n0.207000 0.879563 0.619561 H\n0.293000 0.879563 0.119561 H\n0.793000 0.120437 0.380439 H\n0.374053 0.523396 0.731285 H\n0.874053 0.476604 0.768715 H\n0.625947 0.476604 0.268715 H\n0.125947 0.523396 0.231285 H\n0.244990 0.398760 0.980600 H\n0.744990 0.601240 0.519400 H\n0.755010 0.601240 0.019400 H\n0.255010 0.398760 0.480600 H\n0.701897 0.422506 0.631801 H\n0.201897 0.577494 0.868199 H\n0.298103 0.577494 0.368199 H\n0.798103 0.422506 0.131801 H\n0.704259 0.680266 0.779073 H\n0.204259 0.319734 0.720927 H\n0.295741 0.319734 0.220927 H\n0.795741 0.680266 0.279073 H\n0.110562 0.270973 0.321636 H\n0.610562 0.729027 0.178364 H\n0.889438 0.729027 0.678364 H\n0.389438 0.270973 0.821636 H\n0.521353 0.698559 0.587627 H\n0.021353 0.301441 0.912373 H\n0.478647 0.301441 0.412373 H\n0.978647 0.698559 0.087627 H\n0.754998 0.054510 0.481165 N\n0.254998 0.945490 0.018835 N\n0.245002 0.945490 0.518835 N\n0.745002 0.054510 0.981165 N\n0.774601 0.495177 0.595409 N\n0.274601 0.504823 0.904591 N\n0.225399 0.504823 0.404591 N\n0.725399 0.495177 0.095409 N\n0.525947 0.060321 0.287268 O\n0.025947 0.939679 0.212732 O\n0.474053 0.939679 0.712732 O\n0.974053 0.060321 0.787268 O\n0.691402 0.555764 0.223353 O\n0.191402 0.444236 0.276647 O\n0.308598 0.444236 0.776647 O\n0.808598 0.555764 0.723353 O\n0.513857 0.353455 0.304735 O\n0.013857 0.646545 0.195265 O\n0.486143 0.646545 0.695265 O\n0.986143 0.353455 0.804735 O\n0.340632 0.220241 0.212187 O\n0.840632 0.779759 0.287813 O\n0.659368 0.779759 0.787813 O\n0.159368 0.220241 0.712187 O\n0.569830 0.840700 0.159808 O\n0.069830 0.159300 0.340192 O\n0.430170 0.159300 0.840192 O\n0.930170 0.840700 0.659808 O\n0.577083 0.775291 0.443405 O\n0.077083 0.224709 0.056595 O\n0.422917 0.224709 0.556595 O\n0.922917 0.775291 0.943405 O\n0.378039 0.821502 0.306391 O\n0.878039 0.178498 0.193609 O\n0.621961 0.178498 0.693609 O\n0.121961 0.821502 0.806391 O\n",
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{
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{
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"structure_string": "Rb8 Cr8 O28\n1.0\n7.878391 0.000000 0.000000\n0.470635 7.900803 0.000000\n0.221289 1.770102 13.730924\nRb Cr O\n8 8 28\ndirect\n0.888656 0.878640 0.864928 Rb\n0.111344 0.121360 0.135072 Rb\n0.780918 0.621081 0.156854 Rb\n0.219082 0.378919 0.843146 Rb\n0.440984 0.806411 0.658138 Rb\n0.559016 0.193589 0.341862 Rb\n0.216350 0.708413 0.368770 Rb\n0.783650 0.291587 0.631230 Rb\n0.715057 0.390613 0.890211 Cr\n0.284943 0.609387 0.109789 Cr\n0.649809 0.137216 0.085228 Cr\n0.350191 0.862784 0.914772 Cr\n0.936042 0.752485 0.611427 Cr\n0.063958 0.247515 0.388573 Cr\n0.697841 0.714163 0.417460 Cr\n0.302159 0.285837 0.582540 Cr\n0.581143 0.272198 0.977287 O\n0.418857 0.727802 0.022713 O\n0.593797 0.486513 0.802859 O\n0.406203 0.513487 0.197141 O\n0.854984 0.258506 0.845570 O\n0.145016 0.741494 0.154430 O\n0.813547 0.528340 0.943818 O\n0.186453 0.471660 0.056182 O\n0.485716 0.061278 0.145524 O\n0.514284 0.938722 0.854476 O\n0.752702 0.250298 0.153709 O\n0.247298 0.749702 0.846291 O\n0.780475 0.982329 0.056166 O\n0.219525 0.017671 0.943834 O\n0.812712 0.652124 0.528751 O\n0.187288 0.347876 0.471249 O\n0.985154 0.605447 0.701998 O\n0.014846 0.394553 0.298002 O\n0.822108 0.908458 0.652961 O\n0.177892 0.091542 0.347039 O\n0.108271 0.822025 0.557481 O\n0.891729 0.177975 0.442519 O\n0.629178 0.542421 0.381250 O\n0.370822 0.457579 0.618750 O\n0.819874 0.809224 0.333497 O\n0.180126 0.190776 0.666503 O\n0.534091 0.842418 0.438198 O\n0.465909 0.157582 0.561802 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Rb",
"Cr",
"O"
],
"chemical_system": "Cr-O-Rb",
"density": 3.006947055368042,
"density_atomic": 0.05148066510987404,
"volume": 854.6898123031584,
"volume_molar": 11.697868990517275,
"formula_full": "Rb8 Cr8 O28",
"formula_reduced": "Rb2Cr2O7",
"formula_anonymous": "A2B2C7",
"energy": -308.59101876,
"energy_per_atom": -7.013432244545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.36301876,
"band_gap": 2.7024,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015009,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.118000Z",
"spacegroup": 2
},
{
"id": "mp-770857",
"created_at": "2022-09-04T14:44:55.106001Z",
"structure_string": "V4 Sb16 O48\n1.0\n5.499537 -0.047071 0.025402\n0.520376 14.981638 -8.269613\n0.708637 3.408380 8.488968\nV Sb O\n4 16 48\ndirect\n0.596718 0.567272 0.710075 V\n0.596572 0.817732 0.459332 V\n0.597029 0.317439 0.960986 V\n0.596011 0.067368 0.211434 V\n0.991816 0.994005 0.976088 Sb\n0.993460 0.243454 0.726575 Sb\n0.993856 0.493389 0.476291 Sb\n0.993041 0.743496 0.225296 Sb\n0.460664 0.500621 0.011075 Sb\n0.460444 0.750498 0.759737 Sb\n0.460350 0.000912 0.512106 Sb\n0.461093 0.250646 0.261852 Sb\n0.990940 0.872748 0.629500 Sb\n0.991350 0.122584 0.380102 Sb\n0.991749 0.372369 0.130174 Sb\n0.991505 0.622394 0.879238 Sb\n0.467310 0.621076 0.354965 Sb\n0.466503 0.871083 0.104105 Sb\n0.466884 0.121225 0.855946 Sb\n0.467690 0.370931 0.605744 Sb\n0.752006 0.422032 0.991409 O\n0.751855 0.671889 0.740044 O\n0.751561 0.922350 0.490571 O\n0.752047 0.172117 0.241632 O\n0.983369 0.469563 0.260687 O\n0.982390 0.719601 0.009657 O\n0.982143 0.969836 0.760232 O\n0.984496 0.219714 0.510786 O\n0.162514 0.593813 0.462908 O\n0.162084 0.843809 0.212128 O\n0.160609 0.094350 0.962953 O\n0.162556 0.343839 0.713466 O\n0.297773 0.395047 0.008325 O\n0.297530 0.644916 0.757181 O\n0.297153 0.895330 0.507884 O\n0.297725 0.145110 0.258345 O\n0.300764 0.686976 0.232375 O\n0.299220 0.937261 0.982590 O\n0.301245 0.186933 0.732959 O\n0.301577 0.436810 0.482994 O\n0.487736 0.523213 0.218659 O\n0.486999 0.773355 0.967336 O\n0.486872 0.023116 0.719841 O\n0.488440 0.273016 0.469497 O\n0.462975 0.727519 0.520345 O\n0.463130 0.977401 0.271639 O\n0.463695 0.227323 0.021823 O\n0.463463 0.477226 0.771466 O\n0.655926 0.562290 0.501461 O\n0.655443 0.812488 0.250642 O\n0.654202 0.062603 0.002511 O\n0.655987 0.312318 0.752296 O\n0.647201 0.837506 0.685027 O\n0.647474 0.087593 0.436898 O\n0.647896 0.337460 0.186624 O\n0.647520 0.587448 0.935574 O\n0.787550 0.654391 0.273102 O\n0.786139 0.904686 0.022667 O\n0.787306 0.154308 0.773685 O\n0.787895 0.404299 0.523820 O\n0.932478 0.785064 0.453806 O\n0.932638 0.034760 0.205178 O\n0.933372 0.284627 0.955359 O\n0.933133 0.534445 0.704810 O\n0.140348 0.801941 0.750039 O\n0.140726 0.052175 0.501501 O\n0.141344 0.302003 0.251544 O\n0.140903 0.552175 0.000992 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"V",
"Sb",
"O"
],
"chemical_system": "O-Sb-V",
"density": 5.672920227036166,
"density_atomic": 0.07956076129907215,
"volume": 854.6926762601632,
"volume_molar": 7.569234710264432,
"formula_full": "V4 Sb16 O48",
"formula_reduced": "V(SbO3)4",
"formula_anonymous": "AB4C12",
"energy": -465.25093447,
"energy_per_atom": -6.841925506911765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -425.47493447,
"band_gap": 1.1530000000000005,
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"is_magnetic": true,
"total_magnetization": 3.9540715,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.318000Z",
"spacegroup": 1
}
]
}