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{
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{
"id": "mp-26261",
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"structure_string": "Li4 Cu2 P8 O24\n1.0\n6.888702 4.575268 0.000000\n-6.888702 4.575268 0.000000\n0.000000 0.468920 7.509364\nLi Cu P O\n4 2 8 24\ndirect\n0.513843 0.821717 0.808235 Li\n0.486157 0.178283 0.191765 Li\n0.178283 0.486157 0.691765 Li\n0.821717 0.513843 0.308235 Li\n0.131109 0.868891 0.250000 Cu\n0.868891 0.131109 0.750000 Cu\n0.227043 0.562774 0.113028 P\n0.224681 0.073123 0.816325 P\n0.926877 0.775319 0.683675 P\n0.775319 0.926877 0.183675 P\n0.772957 0.437226 0.886972 P\n0.073123 0.224681 0.316325 P\n0.562774 0.227043 0.613028 P\n0.437226 0.772957 0.386972 P\n0.878100 0.121900 0.250000 O\n0.171021 0.103677 0.326524 O\n0.828979 0.896323 0.673476 O\n0.896323 0.828979 0.173476 O\n0.935434 0.675467 0.524717 O\n0.675467 0.935434 0.024717 O\n0.844057 0.645242 0.858038 O\n0.645242 0.844057 0.358038 O\n0.913964 0.374709 0.819088 O\n0.374709 0.913964 0.319088 O\n0.388414 0.698567 0.574000 O\n0.617304 0.382696 0.750000 O\n0.121900 0.878100 0.750000 O\n0.064566 0.324533 0.475283 O\n0.301433 0.611586 0.926000 O\n0.698567 0.388414 0.074000 O\n0.382696 0.617304 0.250000 O\n0.611586 0.301433 0.426000 O\n0.625291 0.086036 0.680912 O\n0.086036 0.625291 0.180912 O\n0.354758 0.155943 0.641962 O\n0.155943 0.354758 0.141962 O\n0.324533 0.064566 0.975283 O\n0.103677 0.171021 0.826524 O\n",
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{
"id": "mp-1079798",
"created_at": "2022-09-04T14:44:20.175885Z",
"structure_string": "Sn2 C4 Cl4\n1.0\n-2.638550 4.283708 5.686971\n2.638550 -4.283708 5.686971\n2.638550 4.283708 -5.686971\nSn C Cl\n2 4 4\ndirect\n0.802041 0.250000 0.552041 Sn\n0.197959 0.750000 0.447959 Sn\n0.504703 0.625026 0.629729 C\n0.495297 0.125026 0.120323 C\n0.495297 0.374974 0.370271 C\n0.504703 0.874974 0.879677 C\n0.183866 0.420184 0.763682 Cl\n0.816134 0.579816 0.236318 Cl\n0.156503 0.920184 0.236318 Cl\n0.843497 0.079816 0.763682 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.038893211677223226,
"volume": 257.11427698464496,
"volume_molar": 15.483783674071605,
"formula_full": "Sn2 C4 Cl4",
"formula_reduced": "Sn(CCl)2",
"formula_anonymous": "AB2C2",
"energy": -52.0123974,
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"updated_at": "2021-11-28T01:36:29.991000Z",
"spacegroup": 74
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{
"id": "mp-765622",
"created_at": "2022-09-04T14:41:13.431148Z",
"structure_string": "Li8 V4 O4 F16\n1.0\n5.429195 0.000000 0.000000\n0.000000 7.225689 0.000000\n0.000000 0.000000 9.621980\nLi V O F\n8 4 4 16\ndirect\n0.257850 0.047660 0.720273 Li\n0.744125 0.883938 0.571989 Li\n0.244125 0.616062 0.071989 Li\n0.757850 0.452340 0.220273 Li\n0.257850 0.547660 0.779727 Li\n0.744125 0.383938 0.928011 Li\n0.244125 0.116062 0.428011 Li\n0.757850 0.952340 0.279727 Li\n0.741616 0.803976 0.948995 V\n0.241616 0.696024 0.448995 V\n0.741616 0.303976 0.551005 V\n0.241616 0.196024 0.051005 V\n0.009913 0.844406 0.420687 O\n0.509913 0.655594 0.920687 O\n0.009913 0.344406 0.079313 O\n0.509913 0.155594 0.579313 O\n0.054164 0.977309 0.994815 F\n0.774737 0.899037 0.764886 F\n0.512849 0.866597 0.413302 F\n0.281790 0.758842 0.649223 F\n0.781790 0.741158 0.149223 F\n0.012849 0.633403 0.913302 F\n0.274737 0.600963 0.264886 F\n0.554164 0.522691 0.494815 F\n0.054164 0.477309 0.505185 F\n0.774737 0.399037 0.735114 F\n0.512849 0.366597 0.086698 F\n0.281790 0.258842 0.850777 F\n0.781790 0.241158 0.350777 F\n0.012849 0.133403 0.586698 F\n0.274737 0.100963 0.235114 F\n0.554164 0.022691 0.005185 F\n",
"nsites": 32,
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"formula_full": "Li8 V4 O4 F16",
"formula_reduced": "Li2VOF4",
"formula_anonymous": "ABC2D4",
"energy": -197.05806753,
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"updated_at": "2021-11-28T01:35:15.092000Z",
"spacegroup": 33
},
{
"id": "mp-1220011",
"created_at": "2022-09-04T14:46:08.388127Z",
"structure_string": "P6 N6 O6\n1.0\n2.410785 6.678974 0.000000\n-2.410785 6.678974 0.000000\n0.000000 5.283531 6.837075\nP N O\n6 6 6\ndirect\n0.603740 0.061491 0.667001 P\n0.918587 0.410286 0.835910 P\n0.410286 0.918587 0.335910 P\n0.061491 0.603740 0.167001 P\n0.021725 0.976754 0.751589 P\n0.976754 0.021725 0.251589 P\n0.654113 0.762591 0.784108 N\n0.762591 0.654113 0.284108 N\n0.725500 0.134086 0.439719 N\n0.883005 0.258631 0.057395 N\n0.258631 0.883005 0.557395 N\n0.134086 0.725500 0.939719 N\n0.701283 0.107886 0.764294 O\n0.913078 0.285644 0.733543 O\n0.285644 0.913078 0.233543 O\n0.107886 0.701283 0.264294 O\n0.240097 0.341504 0.716442 O\n0.341504 0.240097 0.216442 O\n",
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"formula_full": "P6 N6 O6",
"formula_reduced": "PNO",
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{
"id": "mp-7446",
"created_at": "2022-09-04T14:48:27.458974Z",
"structure_string": "Rb4 S6\n1.0\n3.780940 -5.341737 0.000000\n3.780940 5.341737 0.000000\n0.000000 0.000000 7.959877\nRb S\n4 6\ndirect\n0.579928 0.420072 0.190929 Rb\n0.420072 0.579928 0.690929 Rb\n0.106150 0.893850 0.461926 Rb\n0.893850 0.106150 0.961926 Rb\n0.066225 0.382059 0.348291 S\n0.933775 0.617941 0.848291 S\n0.617941 0.933775 0.348291 S\n0.382059 0.066225 0.848291 S\n0.199646 0.800354 0.993163 S\n0.800354 0.199646 0.493163 S\n",
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"volume": 321.5278821074328,
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"formula_full": "Rb4 S6",
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{
"id": "mp-778072",
"created_at": "2022-09-04T14:44:09.907659Z",
"structure_string": "Ba4 Y10 F38\n1.0\n6.317723 0.000000 0.000000\n0.000000 7.889153 0.000000\n0.000000 2.668279 26.084975\nBa Y F\n4 10 38\ndirect\n0.235564 0.763683 0.738087 Ba\n0.267419 0.766088 0.170715 Ba\n0.767419 0.233912 0.829285 Ba\n0.735564 0.236317 0.261913 Ba\n0.758955 0.841078 0.969631 Y\n0.746161 0.829670 0.535706 Y\n0.241186 0.861433 0.332530 Y\n0.264167 0.557998 0.900546 Y\n0.246391 0.469247 0.596681 Y\n0.746391 0.530753 0.403319 Y\n0.764167 0.442002 0.099454 Y\n0.741186 0.138567 0.667470 Y\n0.246161 0.170330 0.464294 Y\n0.258955 0.158922 0.030369 Y\n0.025177 0.988644 0.997921 F\n0.478187 0.990357 0.703235 F\n0.753452 0.966943 0.604882 F\n0.933035 0.959209 0.718595 F\n0.002533 0.995088 0.500598 F\n0.480654 0.708421 0.943004 F\n0.258693 0.013202 0.104894 F\n0.989393 0.676006 0.935086 F\n0.271685 0.748393 0.833798 F\n0.487048 0.660191 0.567044 F\n0.235685 0.709305 0.267069 F\n0.511319 0.717291 0.368543 F\n0.249931 0.565201 0.671210 F\n0.743934 0.677556 0.470236 F\n0.991649 0.649560 0.569130 F\n0.013892 0.693931 0.375603 F\n0.578016 0.594210 0.149724 F\n0.251698 0.346736 0.962552 F\n0.536291 0.433540 0.869158 F\n0.036291 0.566460 0.130842 F\n0.751698 0.653264 0.037448 F\n0.078016 0.405790 0.850276 F\n0.513892 0.306069 0.624397 F\n0.491649 0.350440 0.430870 F\n0.243934 0.322444 0.529764 F\n0.749931 0.434799 0.328790 F\n0.011319 0.282709 0.631457 F\n0.735685 0.290695 0.732931 F\n0.987048 0.339809 0.432956 F\n0.771685 0.251607 0.166202 F\n0.489393 0.323994 0.064914 F\n0.758693 0.986798 0.895106 F\n0.980654 0.291579 0.056996 F\n0.502533 0.004912 0.499402 F\n0.433035 0.040791 0.281405 F\n0.253452 0.033057 0.395118 F\n0.978187 0.009643 0.296765 F\n0.525177 0.011356 0.002079 F\n",
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{
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"structure_string": "Ca2 Al4 O4 F12\n1.0\n5.633943 3.366734 0.000000\n-5.633943 3.366734 0.000000\n0.000000 0.494767 7.615738\nCa Al O F\n2 4 4 12\ndirect\n0.033530 0.966470 0.250000 Ca\n0.966470 0.033530 0.750000 Ca\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.367931 0.632069 0.250000 Al\n0.632069 0.367931 0.750000 Al\n0.407670 0.945608 0.261259 O\n0.054392 0.592330 0.238741 O\n0.592330 0.054392 0.738741 O\n0.945608 0.407670 0.761259 O\n0.384203 0.684609 0.494098 F\n0.315391 0.615797 0.005902 F\n0.615797 0.315391 0.505902 F\n0.684609 0.384203 0.994098 F\n0.797935 0.046007 0.463028 F\n0.953993 0.202065 0.036972 F\n0.202065 0.953993 0.536972 F\n0.046007 0.797935 0.963028 F\n0.272076 0.337977 0.292281 F\n0.662023 0.727924 0.207719 F\n0.727924 0.662023 0.707719 F\n0.337977 0.272076 0.792281 F\n",
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{
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{
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