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{
"id": "mp-1104488",
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{
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{
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"structure_string": "Se4 O16\n1.0\n4.807414 0.000000 0.000000\n0.000000 8.311977 0.000000\n0.000000 0.000000 8.796888\nSe O\n4 16\ndirect\n0.816170 0.034225 0.114730 Se\n0.316170 0.465775 0.885270 Se\n0.683830 0.965775 0.614730 Se\n0.183830 0.534225 0.385270 Se\n0.956892 0.123062 0.266811 O\n0.456892 0.376938 0.733189 O\n0.543108 0.876938 0.766811 O\n0.043108 0.623062 0.233189 O\n0.557493 0.144658 0.037808 O\n0.057493 0.355342 0.962192 O\n0.942507 0.855342 0.537808 O\n0.442507 0.644658 0.462192 O\n0.063602 0.996042 0.983776 O\n0.563602 0.503958 0.016224 O\n0.436398 0.003958 0.483776 O\n0.936398 0.496042 0.516224 O\n0.659637 0.861087 0.166807 O\n0.159637 0.638913 0.833193 O\n0.840363 0.138913 0.666807 O\n0.340363 0.361087 0.333193 O\n",
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"formula_full": "Se4 O16",
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},
{
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"created_at": "2022-09-04T14:47:10.412495Z",
"structure_string": "Ca32 H2 N16\n1.0\n7.296116 0.000000 0.000000\n0.000000 10.358461 0.000000\n0.000000 0.000000 14.711435\nCa H N\n32 2 16\ndirect\n0.220038 0.735291 0.000231 Ca\n0.000000 0.510623 0.888973 Ca\n0.779962 0.735291 0.000231 Ca\n0.725187 0.236156 0.751639 Ca\n0.724504 0.264299 0.998218 Ca\n0.500000 0.485405 0.890029 Ca\n0.500000 0.015612 0.640172 Ca\n0.500000 0.014801 0.860028 Ca\n0.275496 0.264299 0.998218 Ca\n0.274813 0.236156 0.751639 Ca\n0.224504 0.735701 0.498218 Ca\n0.220098 0.764791 0.749738 Ca\n0.000000 0.989024 0.860617 Ca\n0.000000 0.984616 0.639393 Ca\n0.000000 0.514595 0.390029 Ca\n0.000000 0.515767 0.609315 Ca\n0.775496 0.735701 0.498218 Ca\n0.779902 0.764791 0.749738 Ca\n0.720098 0.235209 0.249738 Ca\n0.720038 0.264709 0.500231 Ca\n0.500000 0.489377 0.388973 Ca\n0.500000 0.484680 0.610445 Ca\n0.500000 0.015384 0.139393 Ca\n0.500000 0.010976 0.360617 Ca\n0.279962 0.264709 0.500231 Ca\n0.279902 0.235209 0.249738 Ca\n0.225187 0.763844 0.251639 Ca\n0.000000 0.984388 0.140172 Ca\n0.000000 0.985199 0.360028 Ca\n0.000000 0.515320 0.110445 Ca\n0.774813 0.763844 0.251639 Ca\n0.500000 0.484233 0.109315 Ca\n0.000000 0.264345 0.860631 H\n0.500000 0.735655 0.360631 H\n0.000000 0.750333 0.874809 N\n0.500000 0.250749 0.624995 N\n0.500000 0.250003 0.875080 N\n0.249763 0.000363 0.750610 N\n0.249917 0.499483 0.999400 N\n0.000000 0.749997 0.375080 N\n0.000000 0.750436 0.624509 N\n0.749917 0.500517 0.499400 N\n0.750237 0.000363 0.750610 N\n0.500000 0.249564 0.124509 N\n0.500000 0.249667 0.374809 N\n0.250237 0.999637 0.250610 N\n0.250083 0.500517 0.499400 N\n0.000000 0.749251 0.124995 N\n0.749763 0.999637 0.250610 N\n0.750083 0.499483 0.999400 N\n",
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"density_atomic": 0.044970529553907464,
"volume": 1111.8392533061806,
"volume_molar": 13.39130497180623,
"formula_full": "Ca32 H2 N16",
"formula_reduced": "Ca16HN8",
"formula_anonymous": "AB8C16",
"energy": -247.03653615,
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"spacegroup": 31
},
{
"id": "mp-865421",
"created_at": "2022-09-04T14:47:10.412868Z",
"structure_string": "U1 Ga1 Tc2\n1.0\n0.000000 3.237697 3.237697\n3.237697 0.000000 3.237697\n3.237697 3.237697 0.000000\nU Ga Tc\n1 1 2\ndirect\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Tc\n0.250000 0.250000 0.250000 Tc\n",
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"density_atomic": 0.05892795733930252,
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"formula_full": "U1 Ga1 Tc2",
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"updated_at": "2021-11-28T01:37:56.980000Z",
"spacegroup": 225
},
{
"id": "mp-989552",
"created_at": "2022-09-04T14:47:18.118016Z",
"structure_string": "La2 Mo2 N6\n1.0\n4.975620 -2.863784 0.000000\n4.975620 2.863784 0.000000\n3.327331 0.000000 4.678345\nLa Mo N\n2 2 6\ndirect\n0.739690 0.739690 0.739690 La\n0.239690 0.239690 0.239690 La\n0.488410 0.488410 0.488410 Mo\n0.988410 0.988410 0.988410 Mo\n0.822120 0.705420 0.262660 N\n0.262660 0.822120 0.705420 N\n0.705420 0.262660 0.822120 N\n0.205420 0.322120 0.762660 N\n0.762660 0.205420 0.322120 N\n0.322120 0.762660 0.205420 N\n",
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],
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"volume": 133.3244203311773,
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"formula_full": "La2 Mo2 N6",
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"spacegroup": 161
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{
"id": "mp-562107",
"created_at": "2022-09-04T14:47:10.367827Z",
"structure_string": "Mn8 V8 O28\n1.0\n7.007321 0.000000 0.000000\n0.892270 8.060976 0.000000\n3.502176 0.205260 10.479818\nMn V O\n8 8 28\ndirect\n0.081540 0.139476 0.078412 Mn\n0.583950 0.595214 0.096228 Mn\n0.404113 0.405903 0.405862 Mn\n0.918460 0.860524 0.921588 Mn\n0.595887 0.594097 0.594138 Mn\n0.898695 0.884737 0.415383 Mn\n0.101305 0.115263 0.584617 Mn\n0.416050 0.404786 0.903772 Mn\n0.075338 0.717581 0.635608 V\n0.053483 0.596092 0.150169 V\n0.568020 0.171642 0.631104 V\n0.924662 0.282419 0.364392 V\n0.946517 0.403908 0.849831 V\n0.431980 0.828358 0.368896 V\n0.564903 0.148904 0.129356 V\n0.435097 0.851096 0.870644 V\n0.604162 0.819082 0.957258 O\n0.877806 0.693986 0.577439 O\n0.511826 0.016648 0.752846 O\n0.600200 0.817007 0.455209 O\n0.120604 0.330858 0.929170 O\n0.122194 0.306014 0.422561 O\n0.180475 0.889242 0.467026 O\n0.447729 0.676220 0.786284 O\n0.188133 0.914328 0.963602 O\n0.302399 0.594340 0.559568 O\n0.697601 0.405660 0.440432 O\n0.819525 0.110758 0.532974 O\n0.545905 0.356607 0.707349 O\n0.001523 0.387959 0.206171 O\n0.307033 0.579036 0.054313 O\n0.054325 0.906719 0.715138 O\n0.026590 0.714481 0.275673 O\n0.811867 0.085672 0.036398 O\n0.395838 0.180918 0.042742 O\n0.552271 0.323780 0.213716 O\n0.945675 0.093281 0.284862 O\n0.454095 0.643393 0.292651 O\n0.399800 0.182993 0.544791 O\n0.488174 0.983352 0.247154 O\n0.973410 0.285519 0.724327 O\n0.998477 0.612041 0.793829 O\n0.692967 0.420964 0.945687 O\n0.879396 0.669142 0.070830 O\n",
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"formula_full": "Mn8 V8 O28",
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{
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"structure_string": "Li4 Mn3 Co1 O8\n1.0\n3.078553 0.000000 0.000000\n0.000000 5.091184 0.000000\n0.000000 2.249099 9.686678\nLi Mn Co O\n4 3 1 8\ndirect\n0.000000 0.250626 0.249702 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.749374 0.750298 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.749896 0.248129 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.250104 0.751871 Mn\n0.000000 0.000000 0.000000 Co\n0.000000 0.852058 0.376597 O\n0.500000 0.602833 0.628454 O\n0.000000 0.352794 0.878407 O\n0.500000 0.100761 0.124625 O\n0.000000 0.647206 0.121593 O\n0.500000 0.397167 0.371546 O\n0.000000 0.147942 0.623403 O\n0.500000 0.899239 0.875375 O\n",
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"formula_full": "Li4 Mn3 Co1 O8",
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{
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"structure_string": "Pr8 B8 O22 F4\n1.0\n2.384195 7.044852 0.000000\n-2.384195 7.044852 0.000000\n0.000000 0.246567 14.123433\nPr B O F\n8 8 22 4\ndirect\n0.466129 0.416946 0.370779 Pr\n0.583054 0.533871 0.129221 Pr\n0.533871 0.583054 0.629221 Pr\n0.416946 0.466129 0.870779 Pr\n0.742113 0.699774 0.371794 Pr\n0.300226 0.257888 0.128206 Pr\n0.257887 0.300226 0.628206 Pr\n0.699774 0.742112 0.871794 Pr\n0.073197 0.111443 0.284938 B\n0.888557 0.926803 0.215062 B\n0.926803 0.888557 0.715062 B\n0.111443 0.073197 0.784938 B\n0.857124 0.954766 0.527212 B\n0.045234 0.142876 0.972788 B\n0.142876 0.045234 0.472788 B\n0.954766 0.857124 0.027212 B\n0.963489 0.211759 0.392373 O\n0.788241 0.036511 0.107627 O\n0.036511 0.788241 0.607627 O\n0.211759 0.963489 0.892373 O\n0.648261 0.011139 0.257290 O\n0.988861 0.351739 0.242710 O\n0.351739 0.988861 0.742710 O\n0.011139 0.648261 0.757290 O\n0.586837 0.253611 0.537110 O\n0.746389 0.413163 0.962890 O\n0.413163 0.746389 0.462890 O\n0.253611 0.586837 0.037110 O\n0.857999 0.142001 0.250000 O\n0.142001 0.857999 0.750000 O\n0.944212 0.830752 0.439049 O\n0.169248 0.055788 0.060951 O\n0.055788 0.169248 0.560951 O\n0.830752 0.944212 0.939049 O\n0.376677 0.823338 0.274433 O\n0.176662 0.623323 0.225567 O\n0.623323 0.176662 0.725567 O\n0.823338 0.376677 0.774433 O\n0.292325 0.246823 0.425424 F\n0.753177 0.707675 0.074576 F\n0.707675 0.753177 0.574576 F\n0.246823 0.292325 0.925424 F\n",
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{
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],
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"formula_full": "Cs2 Zr1 W3 O12",
"formula_reduced": "Cs2Zr(WO4)3",
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},
{
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"structure_string": "Rb8 Ba2 V12 O36\n1.0\n7.794018 -7.009113 0.000000\n7.794018 7.009113 0.000000\n1.490766 0.000000 10.375548\nRb Ba V O\n8 2 12 36\ndirect\n0.499624 0.499624 0.499624 Rb\n0.999624 0.999624 0.999624 Rb\n0.915386 0.085235 0.496901 Rb\n0.496901 0.915386 0.085235 Rb\n0.085235 0.496901 0.915386 Rb\n0.996901 0.585235 0.415386 Rb\n0.415386 0.996901 0.585235 Rb\n0.585235 0.415386 0.996901 Rb\n0.267433 0.267433 0.267433 Ba\n0.767433 0.767433 0.767433 Ba\n0.798975 0.669060 0.102346 V\n0.102346 0.798975 0.669060 V\n0.669060 0.102346 0.798975 V\n0.602346 0.169060 0.298975 V\n0.298975 0.602346 0.169060 V\n0.169060 0.298975 0.602346 V\n0.705836 0.833668 0.387425 V\n0.387425 0.705836 0.833668 V\n0.833668 0.387425 0.705836 V\n0.887425 0.333668 0.205836 V\n0.205836 0.887425 0.333668 V\n0.333668 0.205836 0.887425 V\n0.004341 0.348686 0.659424 O\n0.659424 0.004341 0.348686 O\n0.348686 0.659424 0.004341 O\n0.159424 0.848686 0.504341 O\n0.504341 0.159424 0.848686 O\n0.848686 0.504341 0.159424 O\n0.174619 0.163046 0.529060 O\n0.529060 0.174619 0.163046 O\n0.163046 0.529060 0.174619 O\n0.029060 0.663046 0.674619 O\n0.674619 0.029060 0.663046 O\n0.663046 0.674619 0.029060 O\n0.772417 0.764236 0.239446 O\n0.239446 0.772417 0.764236 O\n0.764236 0.239446 0.772417 O\n0.739446 0.264236 0.272417 O\n0.272417 0.739446 0.264236 O\n0.264236 0.272417 0.739446 O\n0.911565 0.727080 0.991183 O\n0.991183 0.911565 0.727080 O\n0.727080 0.991183 0.911565 O\n0.491183 0.227080 0.411565 O\n0.411565 0.491183 0.227080 O\n0.227080 0.411565 0.491183 O\n0.993374 0.313841 0.318696 O\n0.318696 0.993374 0.313841 O\n0.313841 0.318696 0.993374 O\n0.818696 0.813841 0.493374 O\n0.493374 0.818696 0.813841 O\n0.813841 0.493374 0.818696 O\n0.575279 0.764904 0.454216 O\n0.454216 0.575279 0.764904 O\n0.764904 0.454216 0.575279 O\n0.954216 0.264904 0.075279 O\n0.075279 0.954216 0.264904 O\n0.264904 0.075279 0.954216 O\n",
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"elements": [
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],
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"formula_full": "Rb8 Ba2 V12 O36",
"formula_reduced": "Rb4BaV6O18",
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"energy_uncorrected": -399.35146425,
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"updated_at": "2021-11-28T01:37:54.101000Z",
"spacegroup": 161
},
{
"id": "mp-1182654",
"created_at": "2022-09-04T14:47:10.635066Z",
"structure_string": "Ca2 Mn2 Al8 Si2 P6 H10 O40\n1.0\n6.337300 10.129565 0.000000\n-6.337300 10.129565 0.000000\n0.000000 1.853288 6.788464\nCa Mn Al Si P H O\n2 2 8 2 6 10 40\ndirect\n0.730353 0.269647 0.000000 Ca\n0.269647 0.730353 0.000000 Ca\n0.240488 0.240488 0.170712 Mn\n0.759512 0.759512 0.829288 Mn\n0.793891 0.585345 0.476486 Al\n0.585345 0.793891 0.476486 Al\n0.206109 0.414655 0.523514 Al\n0.414655 0.206109 0.523514 Al\n0.983123 0.192205 0.241142 Al\n0.192205 0.983123 0.241142 Al\n0.016877 0.807795 0.758858 Al\n0.807795 0.016877 0.758858 Al\n0.046441 0.046441 0.688368 Si\n0.953559 0.953559 0.311632 Si\n0.534693 0.534693 0.606946 P\n0.465307 0.465307 0.393054 P\n0.936173 0.451676 0.793182 P\n0.451676 0.936173 0.793182 P\n0.063827 0.548324 0.206818 P\n0.548324 0.063827 0.206818 P\n0.810583 0.810583 0.099003 H\n0.189417 0.189417 0.900997 H\n0.891204 0.891204 0.240678 H\n0.108796 0.108796 0.759322 H\n0.064340 0.271788 0.262526 H\n0.271788 0.064340 0.262526 H\n0.935660 0.728212 0.737474 H\n0.728212 0.935660 0.737474 H\n0.104721 0.104721 0.083322 H\n0.895279 0.895279 0.916678 H\n0.378803 0.378803 0.533608 O\n0.621197 0.621197 0.466392 O\n0.581974 0.581974 0.988606 O\n0.418026 0.418026 0.011394 O\n0.112020 0.893079 0.760964 O\n0.893079 0.112020 0.760964 O\n0.887980 0.106921 0.239036 O\n0.106921 0.887980 0.239036 O\n0.070347 0.427856 0.693472 O\n0.427856 0.070347 0.693472 O\n0.929653 0.572144 0.306528 O\n0.572144 0.929653 0.306528 O\n0.868252 0.563736 0.898694 O\n0.563736 0.868252 0.898694 O\n0.131748 0.436264 0.101306 O\n0.436264 0.131748 0.101306 O\n0.857748 0.449384 0.645489 O\n0.449384 0.857748 0.645489 O\n0.142252 0.550616 0.354511 O\n0.550616 0.142252 0.354511 O\n0.070216 0.070216 0.443421 O\n0.929784 0.929784 0.556579 O\n0.628186 0.420020 0.714660 O\n0.420020 0.628186 0.714660 O\n0.371814 0.579980 0.285340 O\n0.579980 0.371814 0.285340 O\n0.954002 0.321232 0.943324 O\n0.321232 0.954002 0.943324 O\n0.045998 0.678768 0.056676 O\n0.678768 0.045998 0.056676 O\n0.269057 0.269057 0.428424 O\n0.730943 0.730943 0.571576 O\n0.763286 0.763286 0.090358 O\n0.236714 0.236714 0.909642 O\n0.660320 0.142954 0.874707 O\n0.142954 0.660320 0.874707 O\n0.339680 0.857046 0.125293 O\n0.857046 0.339680 0.125293 O\n0.370947 0.370947 0.930570 O\n0.629053 0.629053 0.069430 O\n",
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],
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"formula_full": "Ca2 Mn2 Al8 Si2 P6 H10 O40",
"formula_reduced": "CaMnAl4SiP3(HO4)5",
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"updated_at": "2021-11-28T01:37:54.947000Z",
"spacegroup": 12
}
]
}