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{
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"results": [
{
"id": "mp-1520629",
"created_at": "2022-09-04T14:43:34.142523Z",
"structure_string": "Sr2 Tb1 Bi1 O6\n1.0\n-0.000000 -4.310525 -4.310525\n4.310525 0.000000 -4.310525\n4.310525 -4.310525 -0.000000\nSr Tb Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Bi\n0.756151 0.243849 0.243849 O\n0.243849 0.756151 0.756151 O\n0.756151 0.243849 0.756151 O\n0.243849 0.756151 0.243849 O\n0.756151 0.756151 0.243849 O\n0.243849 0.243849 0.756151 O\n",
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"spacegroup": 225
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{
"id": "mp-558292",
"created_at": "2022-09-04T14:43:38.822429Z",
"structure_string": "Mn15 Pb3 S18 O72\n1.0\n7.430430 -12.869882 0.000000\n7.430430 12.869882 0.000000\n0.000000 0.000000 7.612162\nMn Pb S O\n15 3 18 72\ndirect\n0.348013 0.345265 0.034462 Mn\n0.651987 0.654735 0.965538 Mn\n0.678221 0.996793 0.453109 Mn\n0.002748 0.348013 0.965538 Mn\n0.003207 0.681428 0.453109 Mn\n0.997252 0.651987 0.034462 Mn\n0.318572 0.321779 0.453109 Mn\n0.000000 0.000000 0.000000 Mn\n0.345265 0.997252 0.965538 Mn\n0.654735 0.002748 0.034462 Mn\n0.333333 0.666667 0.498441 Mn\n0.666667 0.333333 0.501559 Mn\n0.996793 0.318572 0.546891 Mn\n0.681428 0.678221 0.546891 Mn\n0.321779 0.003207 0.546891 Mn\n0.333333 0.666667 0.001589 Pb\n0.666667 0.333333 0.998411 Pb\n0.000000 0.000000 0.500000 Pb\n0.226727 0.096985 0.243133 S\n0.773273 0.903015 0.756867 S\n0.234579 0.794193 0.256866 S\n0.765421 0.205807 0.743134 S\n0.205807 0.440386 0.256866 S\n0.462057 0.892365 0.739680 S\n0.107635 0.569692 0.739680 S\n0.903015 0.129742 0.243133 S\n0.569692 0.462057 0.260320 S\n0.129742 0.226727 0.756867 S\n0.430308 0.537943 0.739680 S\n0.440386 0.234579 0.743134 S\n0.537943 0.107635 0.260320 S\n0.559614 0.765421 0.256866 S\n0.870258 0.773273 0.243133 S\n0.794193 0.559614 0.743134 S\n0.096985 0.870258 0.756867 S\n0.892365 0.430308 0.260320 S\n0.786741 0.744153 0.114270 O\n0.590545 0.725906 0.407928 O\n0.454968 0.423385 0.256204 O\n0.833234 0.776281 0.424506 O\n0.135361 0.409455 0.407928 O\n0.957412 0.213259 0.114270 O\n0.958962 0.879205 0.203616 O\n0.879205 0.920243 0.796384 O\n0.620407 0.540000 0.398844 O\n0.845638 0.556817 0.909328 O\n0.725906 0.135361 0.592072 O\n0.880030 0.245990 0.762272 O\n0.080407 0.620407 0.601156 O\n0.556817 0.711179 0.090672 O\n0.540000 0.919593 0.601156 O\n0.634040 0.880030 0.237728 O\n0.494368 0.108085 0.083541 O\n0.585694 0.371919 0.293390 O\n0.613717 0.505632 0.083541 O\n0.409455 0.274094 0.592072 O\n0.042588 0.786741 0.885730 O\n0.154362 0.443183 0.090672 O\n0.919593 0.379593 0.398844 O\n0.505632 0.891915 0.916459 O\n0.365960 0.119970 0.762272 O\n0.423385 0.968417 0.743796 O\n0.211677 0.909223 0.760870 O\n0.213775 0.585694 0.706610 O\n0.166766 0.223719 0.575494 O\n0.749130 0.296221 0.712232 O\n0.288821 0.845638 0.090672 O\n0.703779 0.452909 0.712232 O\n0.371919 0.786225 0.706610 O\n0.754010 0.634040 0.762272 O\n0.250870 0.703779 0.287768 O\n0.379593 0.460000 0.601156 O\n0.274094 0.864639 0.407928 O\n0.711179 0.154362 0.909328 O\n0.414306 0.628081 0.706610 O\n0.460000 0.080407 0.398844 O\n0.891915 0.386283 0.083541 O\n0.909223 0.697546 0.239130 O\n0.120795 0.079757 0.203616 O\n0.943046 0.166766 0.424506 O\n0.119970 0.754010 0.237728 O\n0.108085 0.613717 0.916459 O\n0.744153 0.957412 0.885730 O\n0.386283 0.494368 0.916459 O\n0.697546 0.788323 0.760870 O\n0.788323 0.090777 0.239130 O\n0.245990 0.365960 0.237728 O\n0.628081 0.213775 0.293390 O\n0.786225 0.414306 0.293390 O\n0.576615 0.031583 0.256204 O\n0.296221 0.547091 0.287768 O\n0.223719 0.056954 0.424506 O\n0.255847 0.042588 0.114270 O\n0.547091 0.250870 0.712232 O\n0.545032 0.576615 0.743796 O\n0.079757 0.958962 0.796384 O\n0.302454 0.211677 0.239130 O\n0.031583 0.454968 0.743796 O\n0.452909 0.749130 0.287768 O\n0.041038 0.120795 0.796384 O\n0.920243 0.041038 0.203616 O\n0.213259 0.255847 0.885730 O\n0.968417 0.545032 0.256204 O\n0.443183 0.288821 0.909328 O\n0.864639 0.590545 0.592072 O\n0.090777 0.302454 0.760870 O\n0.056954 0.833234 0.575494 O\n0.776281 0.943046 0.575494 O\n",
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"volume": 1455.8831849935425,
"volume_molar": 8.118086546433549,
"formula_full": "Mn15 Pb3 S18 O72",
"formula_reduced": "Mn5Pb(SO4)6",
"formula_anonymous": "AB5C6D24",
"energy": -798.04350288,
"energy_per_atom": -7.389291693333333,
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"spacegroup": 147
},
{
"id": "mp-556375",
"created_at": "2022-09-04T14:43:37.101517Z",
"structure_string": "Ba4 La2 Sb2 O12\n1.0\n6.181823 0.000000 0.000000\n0.000000 6.172725 0.000000\n0.000000 6.156337 8.749659\nBa La Sb O\n4 2 2 12\ndirect\n0.005188 0.750463 0.250562 Ba\n0.505188 0.249537 0.249438 Ba\n0.494812 0.750463 0.750562 Ba\n0.994812 0.249537 0.749438 Ba\n0.000000 0.500000 0.000000 La\n0.500000 0.500000 0.500000 La\n0.500000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.507931 0.232796 0.769183 O\n0.783881 0.753042 0.501580 O\n0.255205 0.788253 0.995138 O\n0.755205 0.211747 0.504862 O\n0.216119 0.246958 0.498420 O\n0.244795 0.788253 0.495138 O\n0.283881 0.246958 0.998420 O\n0.744795 0.211747 0.004862 O\n0.992069 0.232796 0.269183 O\n0.007931 0.767204 0.730817 O\n0.716119 0.753042 0.001580 O\n0.492069 0.767204 0.230817 O\n",
"nsites": 20,
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"chemical_system": "Ba-La-O-Sb",
"density": 6.279732972288347,
"density_atomic": 0.05990255861523409,
"volume": 333.8755549402144,
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"formula_full": "Ba4 La2 Sb2 O12",
"formula_reduced": "Ba2LaSbO6",
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"updated_at": "2021-11-28T01:36:22.578000Z",
"spacegroup": 14
},
{
"id": "mp-559000",
"created_at": "2022-09-04T14:43:34.026171Z",
"structure_string": "Sb2 Se12 I2 F12\n1.0\n7.258565 0.000000 0.000000\n0.000000 9.496302 0.000000\n0.000000 5.963392 10.435303\nSb Se I F\n2 12 2 12\ndirect\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.742954 0.338604 0.611587 Se\n0.257046 0.661396 0.388413 Se\n0.245401 0.556934 0.890150 Se\n0.754599 0.443066 0.109850 Se\n0.432296 0.241684 0.616198 Se\n0.742954 0.661396 0.888413 Se\n0.567704 0.758316 0.383802 Se\n0.754599 0.556934 0.390150 Se\n0.245401 0.443066 0.609850 Se\n0.257046 0.338604 0.111587 Se\n0.567704 0.241684 0.116198 Se\n0.432296 0.758316 0.883802 Se\n0.723279 0.500000 0.750000 I\n0.276721 0.500000 0.250000 I\n0.102738 0.210976 0.886363 F\n0.779366 0.943663 0.602122 F\n0.220634 0.943663 0.102122 F\n0.895163 0.083023 0.102711 F\n0.897262 0.789024 0.113637 F\n0.220634 0.056337 0.397878 F\n0.897262 0.210976 0.386363 F\n0.104837 0.916977 0.897289 F\n0.104837 0.083023 0.602711 F\n0.102738 0.789024 0.613637 F\n0.895163 0.916977 0.397289 F\n0.779366 0.056337 0.897878 F\n",
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],
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"volume": 719.300482429558,
"volume_molar": 15.470459835452516,
"formula_full": "Sb2 Se12 I2 F12",
"formula_reduced": "SbSe6IF6",
"formula_anonymous": "ABC6D6",
"energy": -115.55719677,
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{
"id": "mp-863758",
"created_at": "2022-09-04T14:43:34.124142Z",
"structure_string": "K4 Sr2 Cd2 Sb4\n1.0\n4.997119 0.000000 0.000000\n0.000000 8.326006 0.000000\n0.000000 0.000000 9.973139\nK Sr Cd Sb\n4 2 2 4\ndirect\n0.500000 0.024867 0.422269 K\n0.000000 0.340920 0.337570 K\n0.500000 0.524867 0.577731 K\n0.000000 0.840920 0.662430 K\n0.000000 0.496069 0.954097 Sr\n0.000000 0.996069 0.045903 Sr\n0.500000 0.151804 0.824433 Cd\n0.500000 0.651804 0.175567 Cd\n0.000000 0.249437 0.684902 Sb\n0.500000 0.282423 0.109571 Sb\n0.000000 0.749437 0.315098 Sb\n0.500000 0.782423 0.890429 Sb\n",
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"formula_full": "K4 Sr2 Cd2 Sb4",
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"spacegroup": 26
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{
"id": "mp-752692",
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"structure_string": "K8 Sn4 O8\n1.0\n7.308729 0.000000 0.000000\n-3.632075 -6.650590 0.000000\n-3.352069 0.987175 -9.367782\nK Sn O\n8 4 8\ndirect\n0.394497 0.427665 0.140751 K\n0.937089 0.453406 0.172637 K\n0.927382 0.932609 0.183430 K\n0.241543 0.739574 0.507709 K\n0.758457 0.260426 0.492291 K\n0.072618 0.067391 0.816570 K\n0.062911 0.546594 0.827363 K\n0.605503 0.572335 0.859249 K\n0.398298 0.943935 0.125173 Sn\n0.694991 0.704511 0.474430 Sn\n0.305009 0.295489 0.525570 Sn\n0.601702 0.056065 0.874827 Sn\n0.067589 0.785406 0.020456 O\n0.503862 0.809706 0.007284 O\n0.342287 0.514799 0.374763 O\n0.804566 0.601335 0.352191 O\n0.195434 0.398665 0.647809 O\n0.657713 0.485201 0.625237 O\n0.496138 0.190294 0.992716 O\n0.932411 0.214594 0.979544 O\n",
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{
"id": "mp-3154",
"created_at": "2022-09-04T14:43:34.658199Z",
"structure_string": "Sm6 Sb10 O24\n1.0\n-5.527063 5.527063 5.527063\n5.527063 -5.527063 5.527063\n5.527063 5.527063 -5.527063\nSm Sb O\n6 10 24\ndirect\n0.750000 0.500000 0.250000 Sm\n0.250000 0.750000 0.500000 Sm\n0.750000 0.250000 0.500000 Sm\n0.500000 0.250000 0.750000 Sm\n0.500000 0.750000 0.250000 Sm\n0.250000 0.500000 0.750000 Sm\n0.508983 0.508983 0.508983 Sb\n0.000000 0.491017 0.000000 Sb\n0.491017 0.000000 0.000000 Sb\n0.000000 0.000000 0.491017 Sb\n0.000000 0.717999 0.717999 Sb\n0.000000 0.282001 0.282001 Sb\n0.282001 0.000000 0.282001 Sb\n0.717999 0.000000 0.717999 Sb\n0.282001 0.282001 0.000000 Sb\n0.717999 0.717999 0.000000 Sb\n0.525332 0.000000 0.801030 O\n0.198970 0.198970 0.724302 O\n0.000000 0.801030 0.525332 O\n0.275698 0.474668 0.474668 O\n0.801030 0.525332 0.000000 O\n0.474668 0.275698 0.474668 O\n0.198970 0.724302 0.198970 O\n0.525332 0.801030 0.000000 O\n0.474668 0.474668 0.275698 O\n0.000000 0.525332 0.801030 O\n0.724302 0.198970 0.198970 O\n0.801030 0.000000 0.525332 O\n0.493152 0.000000 0.293427 O\n0.706573 0.706573 0.199726 O\n0.000000 0.293427 0.493152 O\n0.800274 0.506848 0.506848 O\n0.293427 0.000000 0.493152 O\n0.199726 0.706573 0.706573 O\n0.000000 0.493152 0.293427 O\n0.506848 0.506848 0.800274 O\n0.493152 0.293427 0.000000 O\n0.706573 0.199726 0.706573 O\n0.506848 0.800274 0.506848 O\n0.293427 0.493152 0.000000 O\n",
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{
"id": "mp-643084",
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"structure_string": "Gd6 O9\n1.0\n1.790568 7.223783 0.000000\n-1.790568 7.223783 0.000000\n0.000000 1.650321 8.669880\nGd O\n6 9\ndirect\n0.030893 0.030893 0.185932 Gd\n0.691817 0.691817 0.863050 Gd\n0.308183 0.308183 0.136950 Gd\n0.634769 0.634769 0.508819 Gd\n0.969107 0.969107 0.814068 Gd\n0.365231 0.365231 0.491181 Gd\n0.126455 0.126455 0.715828 O\n0.175332 0.175332 0.029779 O\n0.529615 0.529615 0.342153 O\n0.794220 0.794220 0.624144 O\n0.470385 0.470385 0.657847 O\n0.873545 0.873545 0.284172 O\n0.500000 0.500000 0.000000 O\n0.824668 0.824668 0.970221 O\n0.205780 0.205780 0.375856 O\n",
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"volume": 224.284154607498,
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"formula_full": "Gd6 O9",
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{
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{
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{
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"structure_string": "Li2 Sb8 P14 O48\n1.0\n11.006795 0.000000 0.000000\n-2.716296 10.694451 0.000000\n-4.462651 -4.902732 9.530666\nLi Sb P O\n2 8 14 48\ndirect\n0.588093 0.267029 0.627707 Li\n0.411907 0.732971 0.372293 Li\n0.501095 0.905820 0.746758 Sb\n0.987140 0.356855 0.069995 Sb\n0.523393 0.659738 0.889716 Sb\n0.982711 0.807996 0.402021 Sb\n0.017289 0.192004 0.597979 Sb\n0.476607 0.340262 0.110284 Sb\n0.012860 0.643145 0.930005 Sb\n0.498905 0.094180 0.253242 Sb\n0.785563 0.793718 0.763823 P\n0.202298 0.618226 0.426125 P\n0.211864 0.951200 0.278484 P\n0.260679 0.043361 0.764730 P\n0.255807 0.392950 0.515013 P\n0.739760 0.166289 0.124076 P\n0.739986 0.522803 0.050388 P\n0.260014 0.477197 0.949612 P\n0.260240 0.833711 0.875924 P\n0.744193 0.607050 0.484987 P\n0.739321 0.956639 0.235270 P\n0.788136 0.048800 0.721516 P\n0.797702 0.381774 0.573875 P\n0.214437 0.206282 0.236177 P\n0.843435 0.175710 0.859288 O\n0.619860 0.974540 0.642298 O\n0.653725 0.064528 0.967939 O\n0.089044 0.222210 0.139375 O\n0.361947 0.727533 0.507943 O\n0.165545 0.547539 0.272738 O\n0.664762 0.563827 0.932759 O\n0.666602 0.792566 0.799002 O\n0.190634 0.501411 0.482551 O\n0.371966 0.020417 0.719119 O\n0.295946 0.333010 0.393864 O\n0.149654 0.063300 0.241635 O\n0.158050 0.920405 0.372525 O\n0.397515 0.467568 0.651683 O\n0.840136 0.462981 0.013127 O\n0.099353 0.678651 0.450466 O\n0.871095 0.295017 0.162953 O\n0.332025 0.177088 0.902099 O\n0.190885 0.912483 0.789379 O\n0.136405 0.273252 0.495343 O\n0.131904 0.037404 0.645345 O\n0.352588 0.785701 0.816760 O\n0.382388 0.590978 0.957072 O\n0.827049 0.651730 0.196681 O\n0.172951 0.348270 0.803319 O\n0.617612 0.409022 0.042928 O\n0.647412 0.214299 0.183240 O\n0.868096 0.962596 0.354655 O\n0.863595 0.726748 0.504657 O\n0.809115 0.087517 0.210621 O\n0.667975 0.822912 0.097901 O\n0.128905 0.704983 0.837047 O\n0.900647 0.321349 0.549534 O\n0.159864 0.537019 0.986873 O\n0.602485 0.532432 0.348317 O\n0.841950 0.079595 0.627475 O\n0.850346 0.936700 0.758365 O\n0.704054 0.666990 0.606136 O\n0.628034 0.979583 0.280881 O\n0.809366 0.498589 0.517449 O\n0.333398 0.207434 0.200998 O\n0.335238 0.436173 0.067241 O\n0.834455 0.452461 0.727262 O\n0.638053 0.272467 0.492057 O\n0.910956 0.777790 0.860625 O\n0.346275 0.935472 0.032061 O\n0.380140 0.025460 0.357702 O\n0.156565 0.824290 0.140712 O\n",
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},
{
"id": "mp-849321",
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"structure_string": "Li8 Mn4 Si16 O40\n1.0\n10.023851 0.000000 0.000000\n0.000000 7.116276 0.000000\n0.000000 5.932281 13.750809\nLi Mn Si O\n8 4 16 40\ndirect\n0.839607 0.967810 0.413664 Li\n0.087776 0.546345 0.757876 Li\n0.587776 0.453655 0.742124 Li\n0.339607 0.032190 0.086336 Li\n0.660393 0.967810 0.913664 Li\n0.412224 0.546345 0.257876 Li\n0.912224 0.453655 0.242124 Li\n0.160393 0.032190 0.586336 Li\n0.861899 0.792395 0.655634 Mn\n0.361899 0.207605 0.844366 Mn\n0.638101 0.792395 0.155634 Mn\n0.138101 0.207605 0.344366 Mn\n0.727116 0.644430 0.865010 Si\n0.448885 0.679107 0.835404 Si\n0.025862 0.091229 0.168877 Si\n0.267802 0.785393 0.460336 Si\n0.767802 0.214607 0.039664 Si\n0.525862 0.908771 0.331123 Si\n0.772884 0.644430 0.365010 Si\n0.051115 0.679107 0.335404 Si\n0.948885 0.320893 0.664596 Si\n0.227116 0.355570 0.634990 Si\n0.474138 0.091229 0.668877 Si\n0.232198 0.785393 0.960336 Si\n0.732198 0.214607 0.539664 Si\n0.974138 0.908771 0.831123 Si\n0.551115 0.320893 0.164596 Si\n0.272884 0.355570 0.134990 Si\n0.546924 0.158507 0.279408 O\n0.691246 0.277220 0.121378 O\n0.187624 0.969138 0.475271 O\n0.985704 0.186928 0.247268 O\n0.418965 0.276136 0.106050 O\n0.717711 0.649573 0.756866 O\n0.176047 0.178610 0.121202 O\n0.420104 0.852906 0.420848 O\n0.776458 0.419636 0.939512 O\n0.920104 0.147094 0.079152 O\n0.676047 0.821390 0.378798 O\n0.966720 0.551166 0.654979 O\n0.466720 0.448834 0.845021 O\n0.276458 0.580364 0.560488 O\n0.918965 0.723864 0.393950 O\n0.485704 0.813072 0.252732 O\n0.687624 0.030862 0.024729 O\n0.191246 0.722780 0.378622 O\n0.046924 0.841493 0.220592 O\n0.217711 0.350427 0.743134 O\n0.782289 0.649573 0.256866 O\n0.953076 0.158507 0.779408 O\n0.808754 0.277220 0.621378 O\n0.312376 0.969138 0.975271 O\n0.514296 0.186928 0.747268 O\n0.081035 0.276136 0.606050 O\n0.723542 0.419636 0.439512 O\n0.533280 0.551166 0.154979 O\n0.033280 0.448834 0.345021 O\n0.323953 0.178610 0.621202 O\n0.079896 0.852906 0.920848 O\n0.223542 0.580364 0.060488 O\n0.579896 0.147094 0.579152 O\n0.823953 0.821390 0.878798 O\n0.282289 0.350427 0.243134 O\n0.581035 0.723864 0.893950 O\n0.014296 0.813072 0.752732 O\n0.812376 0.030862 0.524729 O\n0.308754 0.722780 0.878622 O\n0.453076 0.841493 0.720592 O\n",
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"formula_full": "Li8 Mn4 Si16 O40",
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}
]
}