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{
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{
"id": "mp-1111411",
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"structure_string": "Na2 Hg1 Sb1 F6\n1.0\n0.000000 4.735820 4.735820\n4.735820 0.000000 4.735820\n4.735820 4.735820 0.000000\nNa Hg Sb F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n0.776759 0.223241 0.223241 F\n0.223241 0.223241 0.776759 F\n0.223241 0.776759 0.776759 F\n0.223241 0.776759 0.223241 F\n0.776759 0.223241 0.776759 F\n0.776759 0.776759 0.223241 F\n",
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{
"id": "mp-1355185",
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"structure_string": "Ca1 Ti2 Fe2 P6 O24\n1.0\n7.702279 -4.337111 0.000000\n7.702279 4.337111 0.000000\n5.260076 0.000000 7.104029\nCa Ti Fe P O\n1 2 2 6 24\ndirect\n0.001119 0.001119 0.001119 Ca\n0.851566 0.851566 0.851566 Ti\n0.362602 0.362602 0.362602 Ti\n0.641982 0.641982 0.641982 Fe\n0.147579 0.147579 0.147579 Fe\n0.250435 0.964296 0.538786 P\n0.964296 0.538786 0.250435 P\n0.538786 0.250435 0.964296 P\n0.458807 0.752324 0.033740 P\n0.033740 0.458807 0.752324 P\n0.752324 0.033740 0.458807 P\n0.716936 0.868228 0.487223 O\n0.487223 0.716936 0.868228 O\n0.079952 0.940516 0.727342 O\n0.868228 0.487223 0.716936 O\n0.210487 0.992315 0.375349 O\n0.418441 0.780652 0.560992 O\n0.940516 0.727342 0.079952 O\n0.780652 0.560992 0.418441 O\n0.626918 0.796685 0.996604 O\n0.560992 0.418441 0.780652 O\n0.273882 0.920403 0.061354 O\n0.996604 0.626918 0.796685 O\n0.992315 0.375349 0.210487 O\n0.727342 0.079952 0.940516 O\n0.442653 0.578255 0.214681 O\n0.375349 0.210487 0.992315 O\n0.214681 0.442653 0.578255 O\n0.061354 0.273882 0.920403 O\n0.578255 0.214681 0.442653 O\n0.796685 0.996604 0.626918 O\n0.133426 0.502570 0.289157 O\n0.920403 0.061354 0.273882 O\n0.502570 0.289157 0.133426 O\n0.289157 0.133426 0.502570 O\n",
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"density_atomic": 0.0737417669693769,
"volume": 474.6292560976281,
"volume_molar": 8.166526254382871,
"formula_full": "Ca1 Ti2 Fe2 P6 O24",
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"spacegroup": 146
},
{
"id": "mp-16726",
"created_at": "2022-09-04T14:39:08.184947Z",
"structure_string": "Li4 B4\n1.0\n3.079669 0.000000 0.000000\n0.000000 5.715397 0.000000\n0.000000 0.000000 6.150395\nLi B\n4 4\ndirect\n0.250000 0.242213 0.256651 Li\n0.750000 0.757787 0.743349 Li\n0.750000 0.742213 0.243349 Li\n0.250000 0.257787 0.756651 Li\n0.250000 0.526914 0.499295 B\n0.750000 0.473086 0.500705 B\n0.750000 0.026914 0.000705 B\n0.250000 0.973086 0.999295 B\n",
"nsites": 8,
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],
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"density": 1.0891881945231687,
"density_atomic": 0.07389865506777286,
"volume": 108.25636803082756,
"volume_molar": 8.149188580600097,
"formula_full": "Li4 B4",
"formula_reduced": "LiB",
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"energy": -35.11407646,
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"total_magnetization": 9.6e-06,
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"updated_at": "2021-11-28T01:34:31.906000Z",
"spacegroup": 62
},
{
"id": "mp-1186920",
"created_at": "2022-09-04T14:39:08.186783Z",
"structure_string": "Sb1 Au1 O3\n1.0\n4.002397 0.000000 0.000000\n0.000000 4.002397 0.000000\n0.000000 0.000000 4.002397\nSb Au O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"density": 9.497927454465973,
"density_atomic": 0.07798471894167168,
"volume": 64.11512496108023,
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"formula_full": "Sb1 Au1 O3",
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},
{
"id": "mp-759429",
"created_at": "2022-09-04T14:39:08.186923Z",
"structure_string": "Li12 Mn8 F28\n1.0\n10.874483 0.000000 0.000000\n0.000000 7.598561 0.000000\n0.000000 5.065269 7.595600\nLi Mn F\n12 8 28\ndirect\n0.584507 0.748710 0.709625 Li\n0.206764 0.354076 0.028254 Li\n0.903770 0.110152 0.195215 Li\n0.084507 0.251290 0.790375 Li\n0.293236 0.354076 0.528254 Li\n0.403770 0.889848 0.304785 Li\n0.596230 0.110152 0.695215 Li\n0.706764 0.645924 0.471746 Li\n0.915493 0.748710 0.209625 Li\n0.096230 0.889848 0.804785 Li\n0.793236 0.645924 0.971746 Li\n0.415493 0.251290 0.290375 Li\n0.278724 0.707755 0.644897 Mn\n0.916404 0.768126 0.615531 Mn\n0.416404 0.231874 0.884469 Mn\n0.778724 0.292245 0.855103 Mn\n0.221276 0.707755 0.144897 Mn\n0.583596 0.768126 0.115531 Mn\n0.083596 0.231874 0.384469 Mn\n0.721276 0.292245 0.355103 Mn\n0.454617 0.561311 0.754688 F\n0.363985 0.198004 0.117102 F\n0.729961 0.617111 0.698698 F\n0.780843 0.338696 0.085033 F\n0.893752 0.128704 0.428459 F\n0.071350 0.208264 0.171427 F\n0.374069 0.971273 0.469827 F\n0.229961 0.382889 0.801302 F\n0.954617 0.438689 0.745312 F\n0.136015 0.198004 0.617102 F\n0.874069 0.028727 0.030173 F\n0.719157 0.338696 0.585033 F\n0.571350 0.791736 0.328573 F\n0.606248 0.128704 0.928459 F\n0.393752 0.871296 0.071541 F\n0.428650 0.208264 0.671427 F\n0.280843 0.661304 0.414967 F\n0.125931 0.971273 0.969827 F\n0.863984 0.801996 0.382898 F\n0.045383 0.561311 0.254688 F\n0.770039 0.617111 0.198698 F\n0.625931 0.028727 0.530173 F\n0.928650 0.791736 0.828573 F\n0.106248 0.871296 0.571541 F\n0.219157 0.661304 0.914967 F\n0.270039 0.382889 0.301302 F\n0.636015 0.801996 0.882898 F\n0.545383 0.438689 0.245312 F\n",
"nsites": 48,
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"elements": [
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"F"
],
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"density": 2.790597828702374,
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"volume": 627.6276365254753,
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"formula_full": "Li12 Mn8 F28",
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},
{
"id": "mp-1194494",
"created_at": "2022-09-04T14:39:08.194386Z",
"structure_string": "Mo2 H16 N4 O8\n1.0\n3.334510 6.381681 0.000000\n-3.334510 6.381681 0.000000\n0.000000 3.585156 6.980797\nMo H N O\n2 16 4 8\ndirect\n0.830417 0.830417 0.721507 Mo\n0.169583 0.169583 0.278493 Mo\n0.567234 0.567234 0.797766 H\n0.432766 0.432766 0.202234 H\n0.423748 0.423748 0.849763 H\n0.576252 0.576252 0.150237 H\n0.598905 0.348004 0.349734 H\n0.651996 0.401095 0.650266 H\n0.401095 0.651996 0.650266 H\n0.348004 0.598905 0.349734 H\n0.861894 0.861894 0.094217 H\n0.138106 0.138106 0.905783 H\n0.334647 0.086176 0.692309 H\n0.913824 0.665353 0.307691 H\n0.665353 0.913824 0.307691 H\n0.086176 0.334647 0.692309 H\n0.079688 0.079688 0.752003 H\n0.920312 0.920312 0.247997 H\n0.509529 0.509529 0.737104 N\n0.490471 0.490471 0.262896 N\n0.840940 0.840940 0.240022 N\n0.159060 0.159060 0.759978 N\n0.921823 0.921823 0.842078 O\n0.078177 0.078177 0.157922 O\n0.362185 0.921167 0.424374 O\n0.078833 0.637815 0.575626 O\n0.637815 0.078833 0.575626 O\n0.921167 0.362185 0.424374 O\n0.676400 0.676400 0.891998 O\n0.323600 0.323600 0.108002 O\n",
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],
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"density_atomic": 0.10097622591320748,
"volume": 297.099636361791,
"volume_molar": 5.963919433051732,
"formula_full": "Mo2 H16 N4 O8",
"formula_reduced": "MoH8(NO2)2",
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"energy": -180.84638021,
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},
{
"id": "mp-558263",
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"structure_string": "Y2 H48 C18 N12 Cl6 O6\n1.0\n7.342109 -7.068691 0.000000\n7.342109 7.068691 0.000000\n0.536653 0.000000 10.177670\nY H C N Cl O\n2 48 18 12 6 6\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.195114 0.855462 0.742210 H\n0.945400 0.509725 0.646811 H\n0.846561 0.339061 0.440185 H\n0.432393 0.925330 0.179637 H\n0.509725 0.646811 0.945400 H\n0.353189 0.054600 0.490275 H\n0.532929 0.780944 0.203126 H\n0.849411 0.868055 0.365357 H\n0.257790 0.804886 0.144538 H\n0.093325 0.404631 0.206122 H\n0.793878 0.906675 0.595369 H\n0.668559 0.789030 0.591180 H\n0.742210 0.195114 0.855462 H\n0.404631 0.206122 0.093325 H\n0.567607 0.074670 0.820363 H\n0.820363 0.567607 0.074670 H\n0.203126 0.532929 0.780944 H\n0.591180 0.668559 0.789030 H\n0.331441 0.210970 0.408820 H\n0.646811 0.945400 0.509725 H\n0.559815 0.153439 0.660939 H\n0.179637 0.432393 0.925330 H\n0.339061 0.440185 0.846561 H\n0.925330 0.179637 0.432393 H\n0.365357 0.849411 0.868055 H\n0.855462 0.742210 0.195114 H\n0.868055 0.365357 0.849411 H\n0.490275 0.353189 0.054600 H\n0.210970 0.408820 0.331441 H\n0.074670 0.820363 0.567607 H\n0.408820 0.331441 0.210970 H\n0.660939 0.559815 0.153439 H\n0.150589 0.131945 0.634643 H\n0.467071 0.219056 0.796874 H\n0.804886 0.144538 0.257790 H\n0.780944 0.203126 0.532929 H\n0.796874 0.467071 0.219056 H\n0.906675 0.595369 0.793878 H\n0.219056 0.796874 0.467071 H\n0.595369 0.793878 0.906675 H\n0.206122 0.093325 0.404631 H\n0.634643 0.150589 0.131945 H\n0.440185 0.846561 0.339061 H\n0.144538 0.257790 0.804886 H\n0.131945 0.634643 0.150589 H\n0.054600 0.490275 0.353189 H\n0.153439 0.660939 0.559815 H\n0.789030 0.591180 0.668559 H\n0.767030 0.560529 0.169841 C\n0.830159 0.232970 0.439471 C\n0.866297 0.534521 0.719545 C\n0.534521 0.719545 0.866297 C\n0.280455 0.133703 0.465479 C\n0.700922 0.362771 0.745976 C\n0.362771 0.745976 0.700922 C\n0.719545 0.866297 0.534521 C\n0.133703 0.465479 0.280455 C\n0.745976 0.700922 0.362771 C\n0.232970 0.439471 0.830159 C\n0.465479 0.280455 0.133703 C\n0.560529 0.169841 0.767030 C\n0.637229 0.254024 0.299078 C\n0.169841 0.767030 0.560529 C\n0.254024 0.299078 0.637229 C\n0.439471 0.830159 0.232970 C\n0.299078 0.637229 0.254024 C\n0.781824 0.812342 0.417100 N\n0.417100 0.781824 0.812342 N\n0.243633 0.800787 0.672828 N\n0.812342 0.417100 0.781824 N\n0.327172 0.756367 0.199213 N\n0.187658 0.582900 0.218176 N\n0.672828 0.243633 0.800787 N\n0.756367 0.199213 0.327172 N\n0.199213 0.327172 0.756367 N\n0.800787 0.672828 0.243633 N\n0.582900 0.218176 0.187658 N\n0.218176 0.187658 0.582900 N\n0.741677 0.979359 0.033935 Cl\n0.966065 0.258323 0.020641 Cl\n0.033935 0.741677 0.979359 Cl\n0.258323 0.020641 0.966065 Cl\n0.020641 0.966065 0.258323 Cl\n0.979359 0.033935 0.741677 Cl\n0.578585 0.334528 0.376439 O\n0.334528 0.376439 0.578585 O\n0.376439 0.578585 0.334528 O\n0.623561 0.421415 0.665472 O\n0.665472 0.623561 0.421415 O\n0.421415 0.665472 0.623561 O\n",
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"formula_full": "Y2 H48 C18 N12 Cl6 O6",
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},
{
"id": "mp-764507",
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