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{
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"results": [
{
"id": "mp-1234587",
"created_at": "2022-09-04T14:42:07.711608Z",
"structure_string": "Mg1 V3 Co1 Sn2 P6 O24\n1.0\n9.173919 0.405671 0.433378\n4.206630 -7.364670 0.018948\n4.100082 -2.509629 -6.952308\nMg V Co Sn P O\n1 3 1 2 6 24\ndirect\n0.203950 0.253673 0.922002 Mg\n0.056034 0.658490 0.641331 V\n0.458238 0.846892 0.843518 V\n0.957229 0.358794 0.346451 V\n0.519567 0.155555 0.169081 Co\n0.920669 0.013012 0.024079 Sn\n0.554746 0.485220 0.464267 Sn\n0.255893 0.250641 0.543013 P\n0.254700 0.957993 0.256420 P\n0.239221 0.545657 0.967002 P\n0.769162 0.454753 0.029909 P\n0.742314 0.045508 0.740058 P\n0.746459 0.745889 0.468603 P\n0.103119 0.148133 0.239637 O\n0.071626 0.545761 0.125644 O\n0.088578 0.290141 0.509212 O\n0.283653 0.056695 0.709788 O\n0.405198 0.273284 0.366450 O\n0.222830 0.395492 0.632370 O\n0.306569 0.964551 0.050795 O\n0.195838 0.779999 0.400030 O\n0.633580 0.647193 0.985843 O\n0.190811 0.629174 0.774971 O\n0.728781 0.297490 0.025445 O\n0.580051 0.043160 0.732943 O\n0.401294 0.951483 0.301955 O\n0.323146 0.666591 0.959132 O\n0.776824 0.393942 0.235992 O\n0.354588 0.337816 0.980695 O\n0.768823 0.243139 0.591883 O\n0.719233 0.031277 0.941785 O\n0.766856 0.597815 0.396735 O\n0.589078 0.751339 0.631826 O\n0.737055 0.942947 0.301393 O\n0.911026 0.675825 0.528966 O\n0.952725 0.456494 0.899912 O\n0.903393 0.889439 0.690556 O\n",
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"formula_full": "Mg1 V3 Co1 Sn2 P6 O24",
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"spacegroup": 1
},
{
"id": "mp-1204398",
"created_at": "2022-09-04T14:42:07.522873Z",
"structure_string": "Co4 Mo4 H96 N24 Cl4 O28\n1.0\n8.537980 0.000000 0.000000\n0.000000 8.846672 0.000000\n0.000000 0.000000 18.699070\nCo Mo H N Cl O\n4 4 96 24 4 28\ndirect\n0.178535 0.750000 0.332416 Co\n0.321465 0.750000 0.832416 Co\n0.821465 0.250000 0.667584 Co\n0.678535 0.250000 0.167584 Co\n0.392172 0.750000 0.098821 Mo\n0.107828 0.750000 0.598821 Mo\n0.607828 0.250000 0.901179 Mo\n0.892172 0.250000 0.401179 Mo\n0.138476 0.501444 0.396719 H\n0.361524 0.998556 0.896719 H\n0.861524 0.001444 0.603281 H\n0.638476 0.498556 0.103281 H\n0.861524 0.498556 0.603281 H\n0.638476 0.001444 0.103281 H\n0.138476 0.998556 0.396719 H\n0.361524 0.501444 0.896719 H\n0.189458 0.632017 0.455710 H\n0.310542 0.867983 0.955710 H\n0.810542 0.132017 0.544290 H\n0.689458 0.367983 0.044290 H\n0.810542 0.367983 0.544290 H\n0.689458 0.132017 0.044290 H\n0.189458 0.867983 0.455710 H\n0.310542 0.632017 0.955710 H\n0.326612 0.551593 0.406102 H\n0.173388 0.948407 0.906102 H\n0.673388 0.051593 0.593898 H\n0.826612 0.448407 0.093898 H\n0.673388 0.448407 0.593898 H\n0.826612 0.051593 0.093898 H\n0.326612 0.948407 0.406102 H\n0.173388 0.551593 0.906102 H\n0.424923 0.750000 0.252836 H\n0.075077 0.750000 0.752836 H\n0.575077 0.250000 0.747164 H\n0.924923 0.250000 0.247164 H\n0.462053 0.657495 0.328446 H\n0.037947 0.842505 0.828446 H\n0.537947 0.157495 0.671554 H\n0.962053 0.342505 0.171554 H\n0.537947 0.342505 0.671554 H\n0.962053 0.157495 0.171554 H\n0.462053 0.842505 0.328446 H\n0.037947 0.657495 0.828446 H\n0.885633 0.750000 0.310251 H\n0.614367 0.750000 0.810251 H\n0.114367 0.250000 0.689749 H\n0.385633 0.250000 0.189749 H\n0.918969 0.844657 0.384806 H\n0.581031 0.655343 0.884806 H\n0.081031 0.344657 0.615194 H\n0.418969 0.155343 0.115194 H\n0.081031 0.155343 0.615194 H\n0.418969 0.344657 0.115194 H\n0.918969 0.655343 0.384806 H\n0.581031 0.844657 0.884806 H\n0.043291 0.626780 0.228778 H\n0.456709 0.873220 0.728778 H\n0.956709 0.126780 0.771222 H\n0.543291 0.373220 0.271222 H\n0.956709 0.373220 0.771222 H\n0.543291 0.126780 0.271222 H\n0.043291 0.873220 0.228778 H\n0.456709 0.626780 0.728778 H\n0.108021 0.492815 0.283384 H\n0.391979 0.007185 0.783384 H\n0.891979 0.992815 0.716616 H\n0.608021 0.507185 0.216616 H\n0.891979 0.507185 0.716616 H\n0.608021 0.992815 0.216616 H\n0.108021 0.007185 0.283384 H\n0.391979 0.492815 0.783384 H\n0.231502 0.573936 0.225441 H\n0.268498 0.926064 0.725441 H\n0.768498 0.073936 0.774559 H\n0.731502 0.426064 0.274559 H\n0.768498 0.426064 0.774559 H\n0.731502 0.073936 0.274559 H\n0.231502 0.926064 0.225441 H\n0.268498 0.573936 0.725441 H\n0.711642 0.750000 0.012538 H\n0.788358 0.750000 0.512538 H\n0.288358 0.250000 0.987462 H\n0.211642 0.250000 0.487462 H\n0.869089 0.750000 0.055280 H\n0.630911 0.750000 0.555280 H\n0.130911 0.250000 0.944720 H\n0.369089 0.250000 0.444720 H\n0.589415 0.437618 0.418542 H\n0.910585 0.062382 0.918542 H\n0.410585 0.937618 0.581458 H\n0.089415 0.562382 0.081458 H\n0.410585 0.562382 0.581458 H\n0.089415 0.937618 0.081458 H\n0.589415 0.062382 0.418542 H\n0.910585 0.437618 0.918542 H\n0.589534 0.605667 0.447787 H\n0.910466 0.894333 0.947787 H\n0.410466 0.105667 0.552213 H\n0.089534 0.394333 0.052213 H\n0.410466 0.394333 0.552213 H\n0.089534 0.105667 0.052213 H\n0.589534 0.894333 0.447787 H\n0.910466 0.605667 0.947787 H\n0.212193 0.591257 0.405440 N\n0.287807 0.908743 0.905440 N\n0.787807 0.091257 0.594560 N\n0.712193 0.408743 0.094560 N\n0.787807 0.408743 0.594560 N\n0.712193 0.091257 0.094560 N\n0.212193 0.908743 0.405440 N\n0.287807 0.591257 0.905440 N\n0.405588 0.750000 0.307042 N\n0.094412 0.750000 0.807042 N\n0.594412 0.250000 0.692958 N\n0.905588 0.250000 0.192958 N\n0.950748 0.750000 0.356762 N\n0.549252 0.750000 0.856762 N\n0.049252 0.250000 0.643238 N\n0.450748 0.250000 0.143238 N\n0.138349 0.593029 0.259337 N\n0.361651 0.906971 0.759337 N\n0.861651 0.093029 0.740663 N\n0.638349 0.406971 0.240663 N\n0.861651 0.406971 0.740663 N\n0.638349 0.093029 0.240663 N\n0.138349 0.906971 0.259337 N\n0.361651 0.593029 0.759337 N\n0.831244 0.750000 0.186352 Cl\n0.668756 0.750000 0.686352 Cl\n0.168756 0.250000 0.813648 Cl\n0.331244 0.250000 0.313648 Cl\n0.417167 0.914860 0.153826 O\n0.082833 0.585140 0.653826 O\n0.582833 0.414860 0.846174 O\n0.917167 0.085140 0.346174 O\n0.582833 0.085140 0.846174 O\n0.917167 0.414860 0.346174 O\n0.417167 0.585140 0.153826 O\n0.082833 0.914860 0.653826 O\n0.526615 0.750000 0.024595 O\n0.973385 0.750000 0.524595 O\n0.473385 0.250000 0.975405 O\n0.026615 0.250000 0.475405 O\n0.197326 0.750000 0.061887 O\n0.302674 0.750000 0.561887 O\n0.802674 0.250000 0.938113 O\n0.697326 0.250000 0.438113 O\n0.829427 0.750000 0.006016 O\n0.670573 0.750000 0.506016 O\n0.170573 0.250000 0.993984 O\n0.329427 0.250000 0.493984 O\n0.543900 0.538629 0.410715 O\n0.956100 0.961371 0.910715 O\n0.456100 0.038629 0.589285 O\n0.043900 0.461371 0.089285 O\n0.456100 0.461371 0.589285 O\n0.043900 0.038629 0.089285 O\n0.543900 0.961371 0.410715 O\n0.956100 0.538629 0.910715 O\n",
"nsites": 160,
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"elements": [
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"H",
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],
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"density_atomic": 0.1132830456081333,
"volume": 1412.3914054488714,
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"formula_full": "Co4 Mo4 H96 N24 Cl4 O28",
"formula_reduced": "CoMoH24N6ClO7",
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"energy": -885.7648146400002,
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"updated_at": "2021-11-28T01:35:41.232000Z",
"spacegroup": 62
},
{
"id": "mp-1194969",
"created_at": "2022-09-04T14:42:14.791694Z",
"structure_string": "H32 Pb4 C20 S8 I4 N4\n1.0\n4.987070 0.000000 0.000000\n0.000000 11.459908 0.000000\n-1.725575 0.000000 20.618493\nH Pb C S I N\n32 4 20 8 4 4\ndirect\n0.080728 0.469805 0.570196 H\n0.919272 0.969805 0.929804 H\n0.919272 0.530195 0.429804 H\n0.080728 0.030195 0.070196 H\n0.804335 0.568416 0.563571 H\n0.195665 0.068416 0.936429 H\n0.195665 0.431584 0.436429 H\n0.804335 0.931584 0.063571 H\n0.122847 0.694140 0.622895 H\n0.877153 0.194140 0.877105 H\n0.877153 0.305860 0.377105 H\n0.122847 0.805860 0.122895 H\n0.307941 0.573738 0.657480 H\n0.692059 0.073738 0.842520 H\n0.692059 0.426262 0.342520 H\n0.307941 0.926262 0.157480 H\n0.782148 0.675583 0.698585 H\n0.217852 0.175583 0.801415 H\n0.217852 0.324417 0.301415 H\n0.782148 0.824417 0.198585 H\n0.069972 0.632190 0.749290 H\n0.930028 0.132190 0.750710 H\n0.930028 0.367810 0.250710 H\n0.069972 0.867810 0.249290 H\n0.962917 0.427554 0.736689 H\n0.037083 0.927554 0.763311 H\n0.037083 0.572446 0.263311 H\n0.962917 0.072446 0.236689 H\n0.631002 0.484831 0.728858 H\n0.368998 0.984831 0.771142 H\n0.368998 0.515169 0.271142 H\n0.631002 0.015169 0.228858 H\n0.278966 0.145474 0.564033 Pb\n0.721034 0.645474 0.935967 Pb\n0.721034 0.854526 0.435967 Pb\n0.278966 0.354526 0.064033 Pb\n0.654761 0.355010 0.619695 C\n0.345239 0.855010 0.880305 C\n0.345239 0.644990 0.380305 C\n0.654761 0.144990 0.119695 C\n0.948907 0.523215 0.598169 C\n0.051093 0.023215 0.901831 C\n0.051093 0.476785 0.401831 C\n0.948907 0.976785 0.098169 C\n0.104615 0.607637 0.644736 C\n0.895385 0.107637 0.855264 C\n0.895385 0.392363 0.355264 C\n0.104615 0.892363 0.144736 C\n0.943928 0.610461 0.704876 C\n0.056072 0.110461 0.795124 C\n0.056072 0.389539 0.295124 C\n0.943928 0.889539 0.204876 C\n0.826700 0.487798 0.708325 C\n0.173300 0.987798 0.791675 C\n0.173300 0.512202 0.291675 C\n0.826700 0.012202 0.208325 C\n0.659343 0.311845 0.539125 S\n0.340657 0.811845 0.960875 S\n0.340657 0.688155 0.460875 S\n0.659343 0.188155 0.039125 S\n0.468177 0.279368 0.672230 S\n0.531823 0.779368 0.827770 S\n0.531823 0.720632 0.327770 S\n0.468177 0.220632 0.172230 S\n0.662754 0.942359 0.598946 I\n0.337246 0.442359 0.901054 I\n0.337246 0.057641 0.401054 I\n0.662754 0.557641 0.098946 I\n0.797784 0.447760 0.640302 N\n0.202216 0.947760 0.859698 N\n0.202216 0.552240 0.359698 N\n0.797784 0.052240 0.140302 N\n",
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"formula_full": "H32 Pb4 C20 S8 I4 N4",
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"spacegroup": 14
},
{
"id": "mp-24664",
"created_at": "2022-09-04T14:42:03.071123Z",
"structure_string": "Zn2 H16 C4 N8 Cl4 O4\n1.0\n6.394967 0.000000 0.000000\n-2.775760 -6.383046 0.000000\n-2.880657 0.936836 -11.587318\nZn H C N Cl O\n2 16 4 8 4 4\ndirect\n0.523059 0.336620 0.749051 Zn\n0.476941 0.663380 0.250949 Zn\n0.764968 0.016441 0.592738 H\n0.235032 0.983559 0.407262 H\n0.731831 0.754414 0.577190 H\n0.268169 0.245586 0.422810 H\n0.067611 0.680650 0.643313 H\n0.932389 0.319350 0.356687 H\n0.333033 0.877352 0.718871 H\n0.666967 0.122648 0.281129 H\n0.166585 0.347285 0.952156 H\n0.010526 0.669668 0.186027 H\n0.689344 0.052867 0.071784 H\n0.310656 0.947133 0.928216 H\n0.999070 0.173445 0.095202 H\n0.989474 0.330332 0.813973 H\n0.000930 0.826555 0.904798 H\n0.833415 0.652715 0.047844 H\n0.066032 0.974695 0.656618 C\n0.190963 0.804410 0.065212 C\n0.809037 0.195590 0.934788 C\n0.933968 0.025305 0.343382 C\n0.835819 0.907779 0.603867 N\n0.164181 0.092221 0.396133 N\n0.165217 0.869796 0.958570 N\n0.834783 0.130204 0.041430 N\n0.832157 0.163683 0.332560 N\n0.167843 0.836317 0.667440 N\n0.996780 0.686805 0.100404 N\n0.003220 0.313195 0.899596 N\n0.576179 0.635337 0.841341 Cl\n0.292892 0.640059 0.393368 Cl\n0.707108 0.359941 0.606632 Cl\n0.423821 0.364663 0.158659 Cl\n0.180373 0.168298 0.694291 O\n0.399142 0.853601 0.131461 O\n0.600858 0.146399 0.868539 O\n0.819627 0.831702 0.305709 O\n",
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],
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"formula_full": "Zn2 H16 C4 N8 Cl4 O4",
"formula_reduced": "ZnH8C2N4(ClO)2",
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},
{
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{
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"structure_string": "Mg1 Fe3 Ni2 Sb1 P6 O24\n1.0\n8.689920 -0.060767 -0.042895\n4.323817 7.538108 -0.042893\n4.323817 2.484348 7.117083\nMg Fe Ni Sb P O\n1 3 2 1 6 24\ndirect\n0.124238 0.124238 0.124238 Mg\n0.245708 0.245708 0.245707 Fe\n0.363273 0.363273 0.363273 Fe\n0.643224 0.643225 0.643224 Fe\n0.993957 0.993961 0.993961 Ni\n0.500048 0.500046 0.500047 Ni\n0.846035 0.846035 0.846035 Sb\n0.044633 0.743726 0.440989 P\n0.440990 0.044633 0.743726 P\n0.743726 0.440990 0.044633 P\n0.250517 0.544610 0.940469 P\n0.544610 0.940469 0.250517 P\n0.940470 0.250517 0.544610 P\n0.107047 0.309317 0.494683 O\n0.309317 0.494682 0.107047 O\n0.048121 0.892694 0.246071 O\n0.494683 0.107047 0.309317 O\n0.014131 0.829264 0.578948 O\n0.244388 0.591930 0.430504 O\n0.246071 0.048121 0.892694 O\n0.430504 0.244388 0.591931 O\n0.190825 0.379777 0.993001 O\n0.591931 0.430503 0.244389 O\n0.087798 0.738769 0.932755 O\n0.379777 0.993000 0.190825 O\n0.578949 0.014131 0.829264 O\n0.892694 0.246072 0.048121 O\n0.405909 0.564979 0.747474 O\n0.829263 0.578949 0.014131 O\n0.564979 0.747474 0.405909 O\n0.738769 0.932755 0.087798 O\n0.747474 0.405909 0.564978 O\n0.993001 0.190825 0.379777 O\n0.514662 0.893266 0.660384 O\n0.932755 0.087798 0.738769 O\n0.660384 0.514663 0.893266 O\n0.893266 0.660385 0.514663 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
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"Fe",
"Ni",
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"O"
],
"chemical_system": "Fe-Mg-Ni-O-P-Sb",
"density": 3.536294404295645,
"density_atomic": 0.0787312681326117,
"volume": 469.9530552166227,
"volume_molar": 7.64898229488258,
"formula_full": "Mg1 Fe3 Ni2 Sb1 P6 O24",
"formula_reduced": "MgFe3Ni2Sb(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -277.37710729,
"energy_per_atom": -7.496678575405406,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.03910729,
"band_gap": 0.1364,
"is_gap_direct": false,
"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.288000Z",
"spacegroup": 146
},
{
"id": "mp-1227882",
"created_at": "2022-09-04T14:46:18.036674Z",
"structure_string": "Ba1 Sr1 Co1 Cu2 S2 O2\n1.0\n3.974171 0.000000 0.000000\n0.000000 3.974171 0.000000\n1.987085 1.987085 9.629098\nBa Sr Co Cu S O\n1 1 1 2 2 2\ndirect\n0.597218 0.597218 0.805565 Ba\n0.406587 0.406587 0.186826 Sr\n0.995349 0.995349 0.009302 Co\n0.252328 0.752328 0.495345 Cu\n0.752328 0.252328 0.495345 Cu\n0.181138 0.181138 0.637723 S\n0.825296 0.825296 0.349408 S\n0.994878 0.494878 0.010243 O\n0.494878 0.994878 0.010243 O\n",
"nsites": 9,
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"elements": [
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"Cu",
"S",
"O"
],
"chemical_system": "Ba-Co-Cu-O-S-Sr",
"density": 5.536876714946143,
"density_atomic": 0.05917847955262934,
"volume": 152.08231215193706,
"volume_molar": 10.17623434316915,
"formula_full": "Ba1 Sr1 Co1 Cu2 S2 O2",
"formula_reduced": "BaSrCoCu2(SO)2",
"formula_anonymous": "ABCD2E2F2",
"energy": -50.68407522000001,
"energy_per_atom": -5.631563913333334,
"energy_above_hull": null,
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"energy_uncorrected": -46.66607522,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:30.001000Z",
"spacegroup": 107
},
{
"id": "mp-1233101",
"created_at": "2022-09-04T14:46:17.816780Z",
"structure_string": "Ba6 Ca1 Nb2 Ir1 Cl2 O12\n1.0\n6.202629 -0.123756 -0.422468\n-3.210255 5.298821 0.402252\n-1.016752 0.523930 15.744539\nBa Ca Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.269618 0.721911 0.366339 Ba\n0.425460 0.588959 0.769190 Ba\n0.730382 0.278089 0.633661 Ba\n0.761973 0.253248 0.880882 Ba\n0.238027 0.746752 0.119118 Ba\n0.574540 0.411041 0.230810 Ba\n0.500000 0.500000 0.000000 Ca\n0.102388 0.911171 0.810584 Nb\n0.897612 0.088829 0.189416 Nb\n0.000000 0.000000 0.000000 Ir\n0.671907 0.328213 0.428007 Cl\n0.328093 0.671787 0.571993 Cl\n0.268879 0.190421 0.905587 O\n0.388784 0.117166 0.743520 O\n0.121447 0.388264 0.253545 O\n0.878553 0.611736 0.746455 O\n0.905913 0.084389 0.759414 O\n0.731121 0.809579 0.094413 O\n0.094087 0.915611 0.240586 O\n0.182646 0.258718 0.090043 O\n0.738348 0.266412 0.116296 O\n0.817354 0.741282 0.909957 O\n0.611216 0.882834 0.256480 O\n0.261652 0.733588 0.883704 O\n",
"nsites": 24,
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"elements": [
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"Nb",
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"Cl",
"O"
],
"chemical_system": "Ba-Ca-Cl-Ir-Nb-O",
"density": 4.91560911280444,
"density_atomic": 0.04720761476959021,
"volume": 508.39255736894614,
"volume_molar": 12.756714757550705,
"formula_full": "Ba6 Ca1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6CaNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -174.81954718,
"energy_per_atom": -7.284147799166667,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -165.34754718,
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"updated_at": "2021-11-28T01:37:33.566000Z",
"spacegroup": 12
}
]
}