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{
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{
"id": "mp-1075904",
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{
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"structure_string": "Mg1 V3 Co1 Sn2 P6 O24\n1.0\n9.175448 0.414712 0.201788\n4.201210 -7.341919 -0.003904\n4.274726 -2.420797 -7.040742\nMg V Co Sn P O\n1 3 1 2 6 24\ndirect\n0.653066 0.172034 0.427828 Mg\n0.061277 0.628473 0.664243 V\n0.442047 0.844403 0.853427 V\n0.949191 0.354612 0.340555 V\n0.524453 0.163671 0.139856 Co\n0.946272 0.012221 0.008421 Sn\n0.470401 0.634106 0.489555 Sn\n0.255723 0.246614 0.540088 P\n0.242552 0.958823 0.253585 P\n0.250692 0.539077 0.958696 P\n0.758143 0.455912 0.031601 P\n0.759026 0.026380 0.742868 P\n0.758687 0.740558 0.473424 P\n0.075669 0.121565 0.279124 O\n0.079647 0.508689 0.104646 O\n0.107182 0.284611 0.482186 O\n0.278739 0.058760 0.707312 O\n0.431852 0.246804 0.377790 O\n0.214725 0.411991 0.605391 O\n0.301928 0.958345 0.056300 O\n0.207316 0.766706 0.408237 O\n0.613951 0.638190 0.987227 O\n0.228553 0.623340 0.755796 O\n0.736579 0.285036 0.023930 O\n0.611578 0.007322 0.715148 O\n0.392532 0.960981 0.295149 O\n0.281131 0.693297 0.976300 O\n0.753636 0.388605 0.239930 O\n0.406088 0.362213 0.959800 O\n0.782727 0.215370 0.578374 O\n0.719474 0.027983 0.938504 O\n0.792330 0.615578 0.370380 O\n0.572828 0.750380 0.617023 O\n0.758373 0.949955 0.326693 O\n0.894657 0.661559 0.566735 O\n0.939885 0.473149 0.904496 O\n0.925662 0.861136 0.713445 O\n",
"nsites": 37,
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"elements": [
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],
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"density_atomic": 0.07539379280872113,
"volume": 490.7565811667197,
"volume_molar": 7.9875816504928405,
"formula_full": "Mg1 V3 Co1 Sn2 P6 O24",
"formula_reduced": "MgV3CoSn2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -289.02055584,
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"spacegroup": 1
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{
"id": "mp-530409",
"created_at": "2022-09-04T14:46:22.882137Z",
"structure_string": "Hf6 Bi20 Cl36\n1.0\n7.116399 -12.325964 0.000000\n7.116399 12.325964 0.000000\n0.000000 0.000000 11.165210\nHf Bi Cl\n6 20 36\ndirect\n0.223768 0.891555 0.243513 Hf\n0.108445 0.332214 0.243513 Hf\n0.332214 0.223768 0.743513 Hf\n0.667786 0.776232 0.243513 Hf\n0.891555 0.667786 0.743513 Hf\n0.776232 0.108445 0.743513 Hf\n0.000000 0.000000 0.881181 Bi\n0.225094 0.702562 0.570053 Bi\n0.222261 0.700913 0.926015 Bi\n0.120122 0.503220 0.750684 Bi\n0.383098 0.879878 0.750684 Bi\n0.000000 0.000000 0.381181 Bi\n0.299087 0.521348 0.926015 Bi\n0.297438 0.522532 0.570053 Bi\n0.478652 0.777739 0.926015 Bi\n0.477468 0.774906 0.570053 Bi\n0.496780 0.616902 0.750684 Bi\n0.503220 0.383098 0.250684 Bi\n0.522532 0.225094 0.070053 Bi\n0.521348 0.222261 0.426015 Bi\n0.700913 0.478652 0.426015 Bi\n0.702562 0.477468 0.070053 Bi\n0.616902 0.120122 0.250684 Bi\n0.879878 0.496780 0.250684 Bi\n0.774906 0.297438 0.070053 Bi\n0.777739 0.299087 0.426015 Bi\n0.079863 0.812249 0.740402 Cl\n0.091681 0.835326 0.088171 Cl\n0.077262 0.858195 0.397671 Cl\n0.070271 0.438388 0.097409 Cl\n0.063543 0.419035 0.414818 Cl\n0.177919 0.702693 0.276171 Cl\n0.368116 0.929729 0.097409 Cl\n0.355492 0.936457 0.414818 Cl\n0.164674 0.256355 0.088171 Cl\n0.141805 0.219067 0.397671 Cl\n0.297307 0.475226 0.276171 Cl\n0.187751 0.267615 0.740402 Cl\n0.524774 0.822081 0.276171 Cl\n0.256355 0.091681 0.588171 Cl\n0.219067 0.077262 0.897671 Cl\n0.267615 0.079863 0.240402 Cl\n0.561612 0.631884 0.097409 Cl\n0.580965 0.644508 0.414818 Cl\n0.438388 0.368116 0.597409 Cl\n0.419035 0.355492 0.914818 Cl\n0.732385 0.920137 0.740402 Cl\n0.743645 0.908319 0.088171 Cl\n0.780933 0.922738 0.397671 Cl\n0.475226 0.177919 0.776171 Cl\n0.812249 0.732385 0.240402 Cl\n0.702693 0.524774 0.776171 Cl\n0.835326 0.743645 0.588171 Cl\n0.858195 0.780933 0.897671 Cl\n0.631884 0.070271 0.597409 Cl\n0.644508 0.063543 0.914818 Cl\n0.822081 0.297307 0.776171 Cl\n0.929729 0.561612 0.597409 Cl\n0.936457 0.580965 0.914818 Cl\n0.908319 0.164674 0.588171 Cl\n0.922738 0.141805 0.897671 Cl\n0.920137 0.187751 0.240402 Cl\n",
"nsites": 62,
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"elements": [
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"Bi",
"Cl"
],
"chemical_system": "Bi-Cl-Hf",
"density": 5.533183230817056,
"density_atomic": 0.03165290782053045,
"volume": 1958.7457920623035,
"volume_molar": 19.025553020736904,
"formula_full": "Hf6 Bi20 Cl36",
"formula_reduced": "Hf3(Bi5Cl9)2",
"formula_anonymous": "A3B10C18",
"energy": -292.9573727,
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"updated_at": "2021-11-28T01:37:35.295000Z",
"spacegroup": 173
},
{
"id": "mp-1206777",
"created_at": "2022-09-04T14:46:22.633209Z",
"structure_string": "Mn3 As1 N1\n1.0\n4.803102 0.000000 0.000000\n0.000000 4.803102 0.000000\n0.000000 0.000000 4.803102\nMn As N\n3 1 1\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "As-Mn-N",
"density": 3.8025660993085273,
"density_atomic": 0.04512368675573263,
"volume": 110.80654883246629,
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"formula_full": "Mn3 As1 N1",
"formula_reduced": "Mn3AsN",
"formula_anonymous": "ABC3",
"energy": -33.08236578,
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"updated_at": "2021-11-28T01:37:34.217000Z",
"spacegroup": 221
},
{
"id": "mp-766470",
"created_at": "2022-09-04T14:46:23.677737Z",
"structure_string": "Na6 Ca3 Mn1 C6 O18 F2\n1.0\n7.096526 0.000000 0.000000\n1.536844 7.916723 0.000000\n0.773385 3.941684 7.996755\nNa Ca Mn C O F\n6 3 1 6 18 2\ndirect\n0.516831 0.407076 0.344479 Na\n0.680140 0.055133 0.770949 Na\n0.183223 0.046840 0.783876 Na\n0.018342 0.752237 0.652607 Na\n0.681103 0.831612 0.218307 Na\n0.181144 0.828440 0.228922 Na\n0.030172 0.368657 0.381055 Ca\n0.845038 0.297757 0.020177 Ca\n0.346733 0.320580 0.976399 Ca\n0.534934 0.749060 0.622292 Mn\n0.994765 0.674777 0.006439 C\n0.804509 0.053179 0.390381 C\n0.307986 0.059775 0.388085 C\n0.496599 0.678845 0.987287 C\n0.799065 0.449102 0.617147 C\n0.313279 0.451365 0.609943 C\n0.974060 0.667900 0.155145 O\n0.466715 0.716651 0.113279 O\n0.228643 0.524083 0.466091 O\n0.900808 0.284511 0.654285 O\n0.388780 0.276128 0.683112 O\n0.545624 0.504022 0.010797 O\n0.803087 0.236538 0.312869 O\n0.968191 0.832184 0.874620 O\n0.304983 0.232471 0.272973 O\n0.719717 0.981061 0.534705 O\n0.204518 0.030828 0.521527 O\n0.477728 0.813877 0.834170 O\n0.890696 0.951419 0.320037 O\n0.412767 0.919427 0.369239 O\n0.043596 0.515123 0.994064 O\n0.785900 0.522806 0.722744 O\n0.319917 0.557859 0.686297 O\n0.710226 0.544858 0.475079 O\n0.136165 0.131367 0.002035 F\n0.635240 0.132010 0.998585 F\n",
"nsites": 36,
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"elements": [
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"density": 2.6285237767002636,
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"volume": 449.26753674107306,
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"formula_full": "Na6 Ca3 Mn1 C6 O18 F2",
"formula_reduced": "Na6Ca3MnC6(O9F)2",
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"energy": -258.77798847,
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"spacegroup": 1
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{
"id": "mp-1234623",
"created_at": "2022-09-04T14:46:23.691319Z",
"structure_string": "Mg1 Ag14 Pb6 O18\n1.0\n-3.066785 5.302261 6.753639\n3.007612 5.225943 -6.719169\n-6.017689 0.013195 -6.710210\nMg Ag Pb O\n1 14 6 18\ndirect\n0.737919 0.583369 0.924018 Mg\n0.832324 0.160744 0.647262 Ag\n0.175348 0.306686 0.843214 Ag\n0.652167 0.864756 0.828613 Ag\n0.495344 0.012648 0.488650 Ag\n0.068625 0.912037 0.922357 Ag\n0.250299 0.749563 0.731855 Ag\n0.423387 0.598057 0.595568 Ag\n0.588689 0.407117 0.415213 Ag\n0.734603 0.256486 0.246191 Ag\n0.932261 0.081495 0.088154 Ag\n0.023649 0.503886 0.495470 Ag\n0.837705 0.678270 0.198969 Ag\n0.170531 0.846573 0.329587 Ag\n0.467375 0.475487 0.030609 Ag\n0.495460 0.167690 0.838031 Pb\n0.881634 0.453236 0.795845 Pb\n0.169527 0.168541 0.493346 Pb\n0.829732 0.837448 0.502986 Pb\n0.163172 0.503471 0.171310 Pb\n0.494005 0.841271 0.168711 Pb\n0.757411 0.183136 0.839230 O\n0.539850 0.434267 0.839655 O\n0.902976 0.111330 0.471569 O\n0.225531 0.133745 0.767110 O\n0.826938 0.784864 0.775797 O\n0.462952 0.894679 0.897262 O\n0.150966 0.505797 0.905761 O\n0.436348 0.187535 0.561980 O\n0.830501 0.568139 0.523417 O\n0.523247 0.106172 0.102380 O\n0.202704 0.439927 0.446205 O\n0.895817 0.503040 0.121548 O\n0.557584 0.826053 0.437955 O\n0.136449 0.239279 0.227899 O\n0.760219 0.861759 0.229646 O\n0.432373 0.568252 0.202951 O\n0.104109 0.900674 0.511427 O\n0.225407 0.775955 0.151096 O\n",
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],
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"formula_full": "Mg1 Ag14 Pb6 O18",
"formula_reduced": "MgAg14(PbO3)6",
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"energy": -184.74206395,
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},
{
"id": "mp-1022132",
"created_at": "2022-09-04T14:46:23.692261Z",
"structure_string": "Mg12 Fe2 Sb2\n1.0\n4.848796 0.000000 0.000000\n0.000000 6.267211 0.000000\n0.000000 0.000000 10.528630\nMg Fe Sb\n12 2 2\ndirect\n0.000000 0.742207 0.581626 Mg\n0.000000 0.257793 0.581626 Mg\n0.000000 0.000000 0.336067 Mg\n0.500000 0.736299 0.411838 Mg\n0.500000 0.263701 0.411838 Mg\n0.500000 0.000000 0.169530 Mg\n0.000000 0.242207 0.081626 Mg\n0.000000 0.757793 0.081626 Mg\n0.000000 0.500000 0.836067 Mg\n0.500000 0.236299 0.911838 Mg\n0.500000 0.763701 0.911838 Mg\n0.500000 0.500000 0.669530 Mg\n0.000000 0.000000 0.831638 Fe\n0.000000 0.500000 0.331638 Fe\n0.500000 0.000000 0.675838 Sb\n0.500000 0.500000 0.175838 Sb\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.3572680285478893,
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"volume": 319.94851077652635,
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"formula_full": "Mg12 Fe2 Sb2",
"formula_reduced": "Mg6FeSb",
"formula_anonymous": "ABC6",
"energy": -43.39466418,
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{
"id": "mp-1209728",
"created_at": "2022-09-04T14:46:23.083017Z",
"structure_string": "Rb4 Ce2 Ta12 Br30 O6\n1.0\n4.799657 -8.313250 0.000000\n4.799657 8.313250 0.000000\n0.000000 0.000000 18.105930\nRb Ce Ta Br O\n4 2 12 30 6\ndirect\n0.666667 0.333333 0.547487 Rb\n0.333333 0.666667 0.452513 Rb\n0.666667 0.333333 0.952513 Rb\n0.333333 0.666667 0.047487 Rb\n0.333333 0.666667 0.750000 Ce\n0.666667 0.333333 0.250000 Ce\n0.172672 0.189373 0.685757 Ta\n0.827328 0.810627 0.314243 Ta\n0.810627 0.983299 0.685757 Ta\n0.172672 0.983299 0.814243 Ta\n0.189373 0.016701 0.314243 Ta\n0.827328 0.016701 0.185757 Ta\n0.016701 0.827328 0.685757 Ta\n0.810627 0.827328 0.814243 Ta\n0.983299 0.172672 0.314243 Ta\n0.189373 0.172672 0.185757 Ta\n0.016701 0.189373 0.814243 Ta\n0.983299 0.810627 0.185757 Ta\n0.428453 0.214227 0.750000 Br\n0.571547 0.785773 0.250000 Br\n0.785773 0.214227 0.750000 Br\n0.214227 0.785773 0.250000 Br\n0.785773 0.571547 0.750000 Br\n0.214227 0.428453 0.250000 Br\n0.980968 0.204265 0.585271 Br\n0.019032 0.795735 0.414729 Br\n0.795735 0.776703 0.585271 Br\n0.980968 0.776703 0.914729 Br\n0.204265 0.223297 0.414729 Br\n0.019032 0.223297 0.085271 Br\n0.223297 0.019032 0.585271 Br\n0.795735 0.019032 0.914729 Br\n0.776703 0.980968 0.414729 Br\n0.204265 0.980968 0.085271 Br\n0.223297 0.204265 0.914729 Br\n0.776703 0.795735 0.085271 Br\n0.396695 0.470848 0.616207 Br\n0.603305 0.529152 0.383793 Br\n0.529152 0.925847 0.616207 Br\n0.396695 0.925847 0.883793 Br\n0.470848 0.074153 0.383793 Br\n0.603305 0.074153 0.116207 Br\n0.074153 0.603305 0.616207 Br\n0.529152 0.603305 0.883793 Br\n0.925847 0.396695 0.383793 Br\n0.470848 0.396695 0.116207 Br\n0.074153 0.470848 0.883793 Br\n0.925847 0.529152 0.116207 Br\n0.637226 0.818613 0.750000 O\n0.362774 0.181387 0.250000 O\n0.181387 0.818613 0.750000 O\n0.818613 0.181387 0.250000 O\n0.181387 0.362774 0.750000 O\n0.818613 0.637226 0.250000 O\n",
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"formula_full": "Rb4 Ce2 Ta12 Br30 O6",
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"structure_string": "Li4 Mn2 P4 O16\n1.0\n7.822993 0.000000 0.000000\n0.000000 5.037946 0.000000\n0.000000 4.498099 7.546735\nLi Mn P O\n4 2 4 16\ndirect\n0.636019 0.499898 0.905646 Li\n0.136019 0.500102 0.594354 Li\n0.863981 0.499898 0.405646 Li\n0.363981 0.500102 0.094354 Li\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.811084 0.162035 0.800556 P\n0.311084 0.837965 0.699444 P\n0.688916 0.162035 0.300556 P\n0.188916 0.837965 0.199444 P\n0.859001 0.240974 0.946814 O\n0.806933 0.799891 0.900422 O\n0.432458 0.710867 0.851880 O\n0.125143 0.704114 0.756122 O\n0.625143 0.295886 0.743878 O\n0.932458 0.289133 0.648120 O\n0.306933 0.200109 0.599578 O\n0.359001 0.759026 0.553186 O\n0.640999 0.240974 0.446814 O\n0.693067 0.799891 0.400422 O\n0.067542 0.710867 0.351880 O\n0.374857 0.704114 0.256122 O\n0.874857 0.295886 0.243878 O\n0.567542 0.289133 0.148120 O\n0.193067 0.200109 0.099578 O\n0.140999 0.759026 0.053186 O\n",
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{
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