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{
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"results": [
{
"id": "mp-11270",
"created_at": "2022-09-04T14:43:57.998021Z",
"structure_string": "Mn4 Be8\n1.0\n2.072233 -3.589213 0.000000\n2.072233 3.589213 0.000000\n0.000000 0.000000 6.759455\nMn Be\n4 8\ndirect\n0.333333 0.666667 0.060630 Mn\n0.666667 0.333333 0.560630 Mn\n0.666667 0.333333 0.939370 Mn\n0.333333 0.666667 0.439370 Mn\n0.000000 0.000000 0.000000 Be\n0.000000 0.000000 0.500000 Be\n0.829886 0.659771 0.250000 Be\n0.170114 0.829886 0.750000 Be\n0.659771 0.829886 0.750000 Be\n0.340229 0.170114 0.250000 Be\n0.829886 0.170114 0.250000 Be\n0.170114 0.340229 0.750000 Be\n",
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{
"id": "mp-1198065",
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"structure_string": "Ba24 Mg24 B24 O72 F24\n1.0\n15.431967 8.898542 0.000000\n-15.431967 8.898542 0.000000\n0.000000 0.001870 8.247719\nBa Mg B O F\n24 24 24 72 24\ndirect\n0.098502 0.288598 0.796634 Ba\n0.288598 0.098502 0.296634 Ba\n0.911680 0.915272 0.783733 Ba\n0.915272 0.911680 0.283733 Ba\n0.114036 0.298659 0.293480 Ba\n0.298659 0.114036 0.793480 Ba\n0.786497 0.094890 0.822636 Ba\n0.094890 0.786497 0.322636 Ba\n0.595662 0.787881 0.808467 Ba\n0.787881 0.595662 0.308467 Ba\n0.290413 0.600362 0.825656 Ba\n0.600362 0.290413 0.325656 Ba\n0.801098 0.116495 0.323656 Ba\n0.116495 0.801098 0.823656 Ba\n0.409430 0.420562 0.794779 Ba\n0.420562 0.409430 0.294779 Ba\n0.418149 0.911844 0.836103 Ba\n0.911844 0.418149 0.336103 Ba\n0.916665 0.409092 0.837221 Ba\n0.409092 0.916665 0.337221 Ba\n0.802541 0.614850 0.810754 Ba\n0.614850 0.802541 0.310754 Ba\n0.300443 0.612902 0.326990 Ba\n0.612902 0.300443 0.826990 Ba\n0.243920 0.241527 0.532487 Mg\n0.241527 0.243920 0.032487 Mg\n0.959564 0.099926 0.035849 Mg\n0.099926 0.959564 0.535849 Mg\n0.964825 0.106044 0.531608 Mg\n0.106044 0.964825 0.031608 Mg\n0.600511 0.961929 0.582190 Mg\n0.961929 0.600511 0.082190 Mg\n0.101656 0.459960 0.580191 Mg\n0.459960 0.101656 0.080191 Mg\n0.742126 0.243049 0.079672 Mg\n0.243049 0.742126 0.579672 Mg\n0.967018 0.606016 0.589093 Mg\n0.606016 0.967018 0.089093 Mg\n0.743615 0.241867 0.583914 Mg\n0.241867 0.743615 0.083914 Mg\n0.106380 0.464588 0.087522 Mg\n0.464588 0.106380 0.587522 Mg\n0.743599 0.744421 0.055691 Mg\n0.744421 0.743599 0.555691 Mg\n0.461326 0.600726 0.055247 Mg\n0.600726 0.461326 0.555247 Mg\n0.466936 0.606191 0.543799 Mg\n0.606191 0.466936 0.043799 Mg\n0.602251 0.102188 0.579911 B\n0.102188 0.602251 0.079911 B\n0.600980 0.103913 0.080703 B\n0.103913 0.600980 0.580703 B\n0.102286 0.100744 0.535335 B\n0.100744 0.102286 0.035335 B\n0.939005 0.269331 0.567969 B\n0.269331 0.939005 0.067969 B\n0.272265 0.438125 0.553823 B\n0.438125 0.272265 0.053823 B\n0.268193 0.438557 0.050949 B\n0.438557 0.268193 0.550949 B\n0.937168 0.270516 0.069614 B\n0.270516 0.937168 0.569614 B\n0.770005 0.937970 0.553970 B\n0.937970 0.770005 0.053970 B\n0.771293 0.939135 0.067092 B\n0.939135 0.771293 0.567092 B\n0.439755 0.771221 0.566323 B\n0.771221 0.439755 0.066323 B\n0.439467 0.771796 0.075799 B\n0.771796 0.439467 0.575799 B\n0.602206 0.604674 0.055263 B\n0.604674 0.602206 0.555263 B\n0.872191 0.788689 0.024082 O\n0.788689 0.872191 0.524082 O\n0.293878 0.373947 0.525533 O\n0.373947 0.293878 0.025533 O\n0.969790 0.219866 0.495602 O\n0.219866 0.969790 0.995602 O\n0.970153 0.718178 0.619080 O\n0.718178 0.970153 0.119080 O\n0.682267 0.609712 0.041535 O\n0.609712 0.682267 0.541535 O\n0.337152 0.523606 0.579067 O\n0.523606 0.337152 0.079067 O\n0.218702 0.467707 0.127934 O\n0.467707 0.218702 0.627934 O\n0.847062 0.992473 0.983950 O\n0.992473 0.847062 0.483950 O\n0.526776 0.523814 0.052111 O\n0.523814 0.526776 0.552111 O\n0.596978 0.679424 0.070206 O\n0.679424 0.596978 0.570206 O\n0.835502 0.023689 0.560117 O\n0.023689 0.835502 0.060117 O\n0.022206 0.336720 0.051250 O\n0.336720 0.022206 0.551250 O\n0.023595 0.525143 0.584853 O\n0.525143 0.023595 0.084853 O\n0.107820 0.181246 0.527005 O\n0.181246 0.107820 0.027005 O\n0.521355 0.026897 0.579846 O\n0.026897 0.521355 0.079846 O\n0.025471 0.021416 0.034599 O\n0.021416 0.025471 0.534599 O\n0.872028 0.289703 0.103516 O\n0.289703 0.872028 0.603516 O\n0.995347 0.348855 0.636635 O\n0.348855 0.995347 0.136635 O\n0.680790 0.108137 0.090420 O\n0.108137 0.680790 0.590420 O\n0.607611 0.182632 0.590633 O\n0.182632 0.607611 0.090633 O\n0.684360 0.916687 0.578660 O\n0.916687 0.684360 0.078660 O\n0.179341 0.596613 0.569201 O\n0.596613 0.179341 0.069201 O\n0.095303 0.177060 0.043641 O\n0.177060 0.095303 0.543641 O\n0.836834 0.525450 0.562391 O\n0.525450 0.836834 0.062391 O\n0.351192 0.234951 0.526637 O\n0.234951 0.351192 0.026637 O\n0.417548 0.685525 0.063705 O\n0.685525 0.417548 0.563705 O\n0.915741 0.184605 0.052558 O\n0.184605 0.915741 0.552558 O\n0.470185 0.718291 0.509597 O\n0.718291 0.470185 0.009597 O\n0.748447 0.854515 0.099992 O\n0.854515 0.748447 0.599992 O\n0.792103 0.374070 0.598365 O\n0.374070 0.792103 0.098365 O\n0.495799 0.849769 0.638035 O\n0.849769 0.495799 0.138035 O\n0.677021 0.096840 0.570232 O\n0.096840 0.677021 0.070232 O\n0.350038 0.496886 0.993869 O\n0.496886 0.350038 0.493869 O\n0.851282 0.237996 0.573301 O\n0.237996 0.851282 0.073301 O\n0.185863 0.415520 0.559993 O\n0.415520 0.185863 0.059993 O\n0.353320 0.744523 0.553684 O\n0.744523 0.353320 0.053684 O\n0.944768 0.081271 0.282542 F\n0.081271 0.944768 0.782542 F\n0.245555 0.245046 0.280653 F\n0.245046 0.245555 0.780653 F\n0.442661 0.578594 0.297964 F\n0.578594 0.442661 0.797964 F\n0.760045 0.735171 0.306282 F\n0.735171 0.760045 0.806282 F\n0.970648 0.118753 0.781904 F\n0.118753 0.970648 0.281904 F\n0.614166 0.974023 0.837831 F\n0.974023 0.614166 0.337831 F\n0.079555 0.443658 0.334990 F\n0.443658 0.079555 0.834990 F\n0.474839 0.619238 0.796630 F\n0.619238 0.474839 0.296630 F\n0.125040 0.470769 0.835296 F\n0.470769 0.125040 0.335296 F\n0.740873 0.250652 0.332875 F\n0.250652 0.740873 0.832875 F\n0.944824 0.581608 0.837880 F\n0.581608 0.944824 0.337880 F\n0.751114 0.237159 0.832773 F\n0.237159 0.751114 0.332773 F\n",
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"elements": [
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"B",
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"density": 4.212620443290655,
"density_atomic": 0.0741660738798862,
"volume": 2265.186644126264,
"volume_molar": 8.1198052491669,
"formula_full": "Ba24 Mg24 B24 O72 F24",
"formula_reduced": "BaMgBO3F",
"formula_anonymous": "ABCDE3",
"energy": -1202.77647736,
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"updated_at": "2021-11-28T01:36:20.015000Z",
"spacegroup": 9
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{
"id": "mp-1043828",
"created_at": "2022-09-04T14:43:58.011031Z",
"structure_string": "Mg2 Ti2 Bi2 P6 O24\n1.0\n8.379796 -0.480581 -0.335148\n4.017089 7.369866 -0.335148\n4.017089 2.232406 7.031616\nMg Ti Bi P O\n2 2 2 6 24\ndirect\n0.993191 0.993191 0.993191 Mg\n0.493191 0.493191 0.493191 Mg\n0.149001 0.149001 0.149001 Ti\n0.649001 0.649001 0.649001 Ti\n0.332205 0.332205 0.332205 Bi\n0.832205 0.832205 0.832205 Bi\n0.065297 0.428878 0.760073 P\n0.428878 0.760073 0.065297 P\n0.760073 0.065297 0.428878 P\n0.260073 0.928878 0.565297 P\n0.565297 0.260073 0.928878 P\n0.928878 0.565297 0.260073 P\n0.058197 0.563338 0.343233 O\n0.343233 0.058197 0.563338 O\n0.069136 0.235258 0.906219 O\n0.563338 0.343233 0.058197 O\n0.063338 0.558197 0.843233 O\n0.243181 0.417514 0.593310 O\n0.235258 0.906219 0.069136 O\n0.417514 0.593310 0.243181 O\n0.206679 0.006788 0.378502 O\n0.593310 0.243181 0.417514 O\n0.093310 0.917514 0.743181 O\n0.378502 0.206679 0.006788 O\n0.558197 0.843233 0.063338 O\n0.906219 0.069136 0.235258 O\n0.406219 0.735258 0.569136 O\n0.843233 0.063338 0.558197 O\n0.569136 0.406219 0.735258 O\n0.743181 0.093310 0.917514 O\n0.735258 0.569136 0.406219 O\n0.006788 0.378502 0.206679 O\n0.506788 0.706679 0.878502 O\n0.917514 0.743181 0.093310 O\n0.706679 0.878502 0.506788 O\n0.878502 0.506788 0.706679 O\n",
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"formula_full": "Mg2 Ti2 Bi2 P6 O24",
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{
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"structure_string": "Ba3 Yb1 F6\n1.0\n1.939817 3.512337 -6.617361\n-3.583191 -6.280715 3.850504\n-4.095595 6.289205 -2.251987\nBa Yb F\n3 1 6\ndirect\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Yb\n0.700830 0.922482 0.312766 F\n0.299170 0.077518 0.687234 F\n0.644433 0.736862 0.801536 F\n0.355567 0.263138 0.198464 F\n0.938474 0.640210 0.906805 F\n0.061526 0.359790 0.093195 F\n",
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{
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"structure_string": "Ti12 C2 Cl28\n1.0\n6.448336 -6.782129 0.000000\n6.448336 6.782129 0.000000\n0.000000 0.000000 11.143779\nTi C Cl\n12 2 28\ndirect\n0.634768 0.634768 0.097736 Ti\n0.865232 0.865232 0.597736 Ti\n0.134768 0.134768 0.402264 Ti\n0.365232 0.365232 0.902264 Ti\n0.449224 0.675761 0.883959 Ti\n0.050776 0.824239 0.383959 Ti\n0.175761 0.949224 0.616041 Ti\n0.324239 0.550776 0.116041 Ti\n0.550776 0.324239 0.116041 Ti\n0.949224 0.175761 0.616041 Ti\n0.824239 0.050776 0.383959 Ti\n0.675761 0.449224 0.883959 Ti\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.500000 C\n0.611172 0.111172 0.250000 Cl\n0.888828 0.388828 0.750000 Cl\n0.388828 0.888828 0.750000 Cl\n0.111172 0.611172 0.250000 Cl\n0.396047 0.152088 0.012025 Cl\n0.103953 0.347912 0.512025 Cl\n0.652088 0.896047 0.487975 Cl\n0.847912 0.603953 0.987975 Cl\n0.603953 0.847912 0.987975 Cl\n0.896047 0.652088 0.487975 Cl\n0.747473 0.252527 0.000000 Cl\n0.752527 0.247473 0.500000 Cl\n0.252527 0.747473 0.000000 Cl\n0.247473 0.752527 0.500000 Cl\n0.142010 0.142010 0.758482 Cl\n0.357990 0.357990 0.258482 Cl\n0.642010 0.642010 0.741518 Cl\n0.857990 0.857990 0.241518 Cl\n0.967399 0.209352 0.258674 Cl\n0.532601 0.290648 0.758674 Cl\n0.709352 0.467399 0.241326 Cl\n0.790648 0.032601 0.741326 Cl\n0.032601 0.790648 0.741326 Cl\n0.467399 0.709352 0.241326 Cl\n0.290648 0.532601 0.758674 Cl\n0.209352 0.967399 0.258674 Cl\n0.152088 0.396047 0.012025 Cl\n0.347912 0.103953 0.512025 Cl\n",
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{
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"structure_string": "Li1 Sn1 Pd2\n1.0\n0.000000 3.178880 3.178880\n3.178880 0.000000 3.178880\n3.178880 3.178880 0.000000\nLi Sn Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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"formula_full": "Li1 Sn1 Pd2",
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{
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"created_at": "2022-09-04T14:43:58.021603Z",
"structure_string": "Eu1 Mg1 Zn2\n1.0\n0.000000 3.524211 3.524211\n3.524211 0.000000 3.524211\n3.524211 3.524211 0.000000\nEu Mg Zn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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"formula_full": "Eu1 Mg1 Zn2",
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{
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{
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{
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"structure_string": "Na16 Ir16 N32\n1.0\n5.560773 0.000000 0.000000\n0.000000 11.214922 0.000000\n0.000000 0.000000 15.259896\nNa Ir N\n16 16 32\ndirect\n0.273121 0.998515 0.446731 Na\n0.773121 0.501485 0.553269 Na\n0.726879 0.498515 0.053269 Na\n0.226879 0.001485 0.946731 Na\n0.726879 0.001485 0.553269 Na\n0.226879 0.498515 0.446731 Na\n0.273121 0.501485 0.946731 Na\n0.773121 0.998515 0.053269 Na\n0.259709 0.274706 0.318038 Na\n0.759709 0.225294 0.681962 Na\n0.740291 0.774706 0.181962 Na\n0.240291 0.725294 0.818038 Na\n0.740291 0.725294 0.681962 Na\n0.240291 0.774706 0.318038 Na\n0.259709 0.225294 0.818038 Na\n0.759709 0.274706 0.181962 Na\n0.799221 0.019003 0.304987 Ir\n0.299221 0.480997 0.695013 Ir\n0.200779 0.519003 0.195013 Ir\n0.700779 0.980997 0.804987 Ir\n0.200779 0.980997 0.695013 Ir\n0.700779 0.519003 0.304987 Ir\n0.799221 0.480997 0.804987 Ir\n0.299221 0.019003 0.195013 Ir\n0.749772 0.269626 0.434171 Ir\n0.249772 0.230374 0.565829 Ir\n0.250228 0.769626 0.065829 Ir\n0.750228 0.730374 0.934171 Ir\n0.250228 0.730374 0.565829 Ir\n0.750228 0.769626 0.434171 Ir\n0.749772 0.230374 0.934171 Ir\n0.249772 0.269626 0.065829 Ir\n0.999142 0.321762 0.509735 N\n0.499142 0.178238 0.490265 N\n0.000858 0.821762 0.990265 N\n0.500858 0.678238 0.009735 N\n0.000858 0.678238 0.490265 N\n0.500858 0.821762 0.509735 N\n0.999142 0.178238 0.009735 N\n0.499142 0.321762 0.990265 N\n0.590411 0.413232 0.395181 N\n0.090411 0.086768 0.604819 N\n0.409589 0.913232 0.104819 N\n0.909589 0.586768 0.895181 N\n0.409589 0.586768 0.604819 N\n0.909589 0.913232 0.395181 N\n0.590411 0.086768 0.895181 N\n0.090411 0.413232 0.104819 N\n0.837036 0.184882 0.330041 N\n0.337036 0.315118 0.669959 N\n0.162964 0.684882 0.169959 N\n0.662964 0.815118 0.830041 N\n0.162964 0.815118 0.669959 N\n0.662964 0.684882 0.330041 N\n0.837036 0.315118 0.830041 N\n0.337036 0.184882 0.169959 N\n0.539526 0.478551 0.198969 N\n0.039526 0.021449 0.801031 N\n0.460474 0.978551 0.301031 N\n0.960474 0.521449 0.698969 N\n0.460474 0.521449 0.801031 N\n0.960474 0.978551 0.198969 N\n0.539526 0.021449 0.698969 N\n0.039526 0.478551 0.301031 N\n",
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{
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"structure_string": "Cu2 H4 N4 F8\n1.0\n2.925066 -6.454609 0.000000\n2.925066 6.454609 0.000000\n0.000000 0.000000 5.836205\nCu H N F\n2 4 4 8\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.229750 0.770250 0.500000 H\n0.770250 0.229750 0.500000 H\n0.270250 0.729750 0.000000 H\n0.729750 0.270250 0.000000 H\n0.146648 0.853352 0.500000 N\n0.853352 0.146648 0.500000 N\n0.353352 0.646648 0.000000 N\n0.646648 0.353352 0.000000 N\n0.358524 0.641476 0.500000 F\n0.641476 0.358524 0.500000 F\n0.141476 0.858524 0.000000 F\n0.858524 0.141476 0.000000 F\n0.716853 0.716853 0.717153 F\n0.283147 0.283147 0.282847 F\n0.783147 0.783147 0.217153 F\n0.216853 0.216853 0.782847 F\n",
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}