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{
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{
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"structure_string": "Al4 Sb4 O12\n1.0\n5.259396 0.000000 0.000000\n0.000000 5.351299 0.000000\n0.000000 0.000000 9.212671\nAl Sb O\n4 4 12\ndirect\n0.959344 0.535113 0.750000 Al\n0.459344 0.964887 0.250000 Al\n0.540656 0.035113 0.750000 Al\n0.040656 0.464887 0.250000 Al\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.632411 0.855619 0.401760 O\n0.132411 0.644381 0.598240 O\n0.867589 0.355619 0.098240 O\n0.367589 0.144381 0.901760 O\n0.367589 0.144381 0.598240 O\n0.867589 0.355619 0.401760 O\n0.132411 0.644381 0.901760 O\n0.632411 0.855619 0.098240 O\n0.160288 0.785195 0.250000 O\n0.660288 0.714805 0.750000 O\n0.339712 0.285195 0.250000 O\n0.839712 0.214805 0.750000 O\n",
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"formula_full": "Al4 Sb4 O12",
"formula_reduced": "AlSbO3",
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},
{
"id": "mp-552454",
"created_at": "2022-09-04T14:40:05.662700Z",
"structure_string": "Sr2 Ta2 N2 O4\n1.0\n-2.838246 2.838246 4.126300\n2.838246 -2.838246 4.126300\n2.838246 2.838246 -4.126300\nSr Ta N O\n2 2 2 4\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.500000 0.500000 0.000000 Ta\n0.000000 0.000000 0.000000 Ta\n0.750000 0.750000 0.000000 N\n0.250000 0.250000 0.000000 N\n0.794572 0.294572 0.089145 O\n0.294572 0.205428 0.500000 O\n0.205428 0.705428 0.910855 O\n0.705428 0.794572 0.500000 O\n",
"nsites": 10,
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"elements": [
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"Ta",
"N",
"O"
],
"chemical_system": "N-O-Sr-Ta",
"density": 7.857424229243684,
"density_atomic": 0.07521061498575028,
"volume": 132.95995521236784,
"volume_molar": 8.007035657321747,
"formula_full": "Sr2 Ta2 N2 O4",
"formula_reduced": "SrTaNO2",
"formula_anonymous": "ABCD2",
"energy": -90.59841215,
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},
{
"id": "mp-962064",
"created_at": "2022-09-04T14:40:15.694024Z",
"structure_string": "Na1 Y1 Sn1\n1.0\n0.000000 3.641085 3.641085\n3.641085 0.000000 3.641085\n3.641085 3.641085 0.000000\nNa Y Sn\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.250000 0.250000 0.250000 Y\n0.500000 0.500000 0.500000 Sn\n",
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"elements": [
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"formula_full": "Na1 Y1 Sn1",
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"updated_at": "2021-11-28T01:34:54.541000Z",
"spacegroup": 216
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{
"id": "mp-639705",
"created_at": "2022-09-04T14:40:05.670390Z",
"structure_string": "Si10 O20\n1.0\n-6.957686 6.957686 3.244608\n6.957686 -6.957686 3.244608\n6.957686 6.957686 -3.244608\nSi O\n10 20\ndirect\n0.119888 0.985279 0.865391 Si\n0.504497 0.869888 0.634609 Si\n0.235279 0.869888 0.365391 Si\n0.130112 0.764721 0.634609 Si\n0.130112 0.495503 0.365391 Si\n0.119888 0.254497 0.134609 Si\n0.745503 0.880112 0.865391 Si\n0.014721 0.880112 0.134609 Si\n0.500000 0.500000 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.125000 0.875000 0.750000 O\n0.625000 0.875000 0.750000 O\n0.125000 0.875000 0.250000 O\n0.125000 0.375000 0.250000 O\n0.095999 0.904001 0.000000 O\n0.345999 0.845999 0.691998 O\n0.154001 0.654001 0.308002 O\n0.904001 0.095999 0.000000 O\n0.154001 0.845999 0.500000 O\n0.904001 0.904001 0.808002 O\n0.095999 0.095999 0.191998 O\n0.345999 0.654001 0.500000 O\n0.356665 0.260740 0.904075 O\n0.702590 0.106665 0.595925 O\n0.510740 0.106665 0.404075 O\n0.893335 0.489260 0.595925 O\n0.893335 0.297410 0.404075 O\n0.356665 0.452590 0.095925 O\n0.547410 0.643335 0.904075 O\n0.739260 0.643335 0.095925 O\n",
"nsites": 30,
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"elements": [
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"chemical_system": "O-Si",
"density": 1.588028261127746,
"density_atomic": 0.04774956048089536,
"volume": 628.2780343497199,
"volume_molar": 12.611929197567092,
"formula_full": "Si10 O20",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -250.46625177000004,
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"updated_at": "2021-11-28T01:34:49.952000Z",
"spacegroup": 141
},
{
"id": "mp-1114124",
"created_at": "2022-09-04T14:40:06.598946Z",
"structure_string": "K1 Rb2 As1 Br6\n1.0\n0.000000 5.800749 5.800749\n5.800749 0.000000 5.800749\n5.800749 5.800749 0.000000\nK Rb As Br\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 As\n0.770435 0.229565 0.229565 Br\n0.229565 0.229565 0.770435 Br\n0.229565 0.770435 0.770435 Br\n0.229565 0.770435 0.229565 Br\n0.770435 0.229565 0.770435 Br\n0.770435 0.770435 0.229565 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Rb",
"As",
"Br"
],
"chemical_system": "As-Br-K-Rb",
"density": 3.2514412518765763,
"density_atomic": 0.02561638152048558,
"volume": 390.37519768367514,
"volume_molar": 23.50894389663918,
"formula_full": "K1 Rb2 As1 Br6",
"formula_reduced": "KRb2AsBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.8943967,
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"updated_at": "2021-11-28T01:34:47.039000Z",
"spacegroup": 225
},
{
"id": "mp-16591",
"created_at": "2022-09-04T14:39:35.502487Z",
"structure_string": "Tm16 Si8 S12 O28\n1.0\n-5.812134 5.812134 6.743535\n5.812134 -5.812134 6.743535\n5.812134 5.812134 -6.743535\nTm Si S O\n16 8 12 28\ndirect\n0.922581 0.422581 0.845161 Tm\n0.172581 0.827419 0.000000 Tm\n0.827419 0.172581 0.000000 Tm\n0.577419 0.077419 0.154839 Tm\n0.827419 0.827419 0.654839 Tm\n0.577419 0.422581 0.500000 Tm\n0.922581 0.077419 0.500000 Tm\n0.172581 0.172581 0.345161 Tm\n0.534232 0.298847 0.764614 Tm\n0.534232 0.769618 0.235386 Tm\n0.701153 0.465768 0.235386 Tm\n0.519618 0.784232 0.735386 Tm\n0.048847 0.784232 0.264614 Tm\n0.215768 0.480382 0.264614 Tm\n0.215768 0.951153 0.735386 Tm\n0.230382 0.465768 0.764614 Tm\n0.779843 0.905099 0.125257 Si\n0.779843 0.654586 0.874743 Si\n0.094901 0.220157 0.874743 Si\n0.404586 0.029843 0.374743 Si\n0.655099 0.029843 0.625257 Si\n0.970157 0.595414 0.625257 Si\n0.970157 0.344901 0.374743 Si\n0.345414 0.220157 0.125257 Si\n0.000000 0.000000 0.000000 S\n0.750000 0.250000 0.500000 S\n0.250000 0.750000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.375000 0.479690 0.604690 S\n0.229690 0.125000 0.604690 S\n0.520310 0.625000 0.395310 S\n0.875000 0.770310 0.395310 S\n0.375000 0.770310 0.895310 S\n0.520310 0.125000 0.895310 S\n0.229690 0.625000 0.104690 S\n0.875000 0.479690 0.104690 S\n0.724833 0.724833 0.000000 O\n0.474833 0.974833 0.500000 O\n0.025167 0.525167 0.500000 O\n0.275167 0.275167 0.000000 O\n0.701270 0.466854 0.765584 O\n0.701270 0.935686 0.234416 O\n0.533146 0.298730 0.234416 O\n0.685686 0.951270 0.734416 O\n0.216854 0.951270 0.265584 O\n0.048730 0.314314 0.265584 O\n0.048730 0.783146 0.734416 O\n0.064314 0.298730 0.765584 O\n0.790765 0.557262 0.516449 O\n0.040812 0.274316 0.483551 O\n0.442738 0.209235 0.483551 O\n0.024316 0.040765 0.733504 O\n0.307262 0.290812 0.266496 O\n0.959235 0.975684 0.266496 O\n0.709188 0.692738 0.733504 O\n0.725684 0.959188 0.516449 O\n0.959235 0.692738 0.983551 O\n0.709188 0.975684 0.016449 O\n0.307262 0.040765 0.016449 O\n0.725684 0.209235 0.766496 O\n0.442738 0.959188 0.233504 O\n0.790765 0.274316 0.233504 O\n0.040812 0.557262 0.766496 O\n0.024316 0.290812 0.983551 O\n",
"nsites": 64,
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"volume": 911.2107700005579,
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"formula_full": "Tm16 Si8 S12 O28",
"formula_reduced": "Tm4Si2S3O7",
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"energy": -511.5383995,
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"spacegroup": 141
},
{
"id": "mp-1192701",
"created_at": "2022-09-04T14:40:05.845124Z",
"structure_string": "Ta2 H12 C4 Se2 Cl10\n1.0\n4.215414 -6.325618 0.000000\n4.215414 6.325618 0.000000\n0.000000 0.000000 11.489943\nTa H C Se Cl\n2 12 4 2 10\ndirect\n0.789401 0.210599 0.693521 Ta\n0.210599 0.789401 0.193521 Ta\n0.456747 0.212682 0.440883 H\n0.787318 0.543253 0.440883 H\n0.543253 0.787318 0.940883 H\n0.212682 0.456747 0.940883 H\n0.281994 0.151309 0.556808 H\n0.848691 0.718006 0.556808 H\n0.718006 0.848691 0.056808 H\n0.151309 0.281994 0.056808 H\n0.317463 0.355812 0.466705 H\n0.644188 0.682537 0.466705 H\n0.682537 0.644188 0.966705 H\n0.355812 0.317463 0.966705 H\n0.385345 0.266955 0.506681 C\n0.733045 0.614655 0.506681 C\n0.614655 0.733045 0.006681 C\n0.266955 0.385345 0.006681 C\n0.572481 0.427519 0.618785 Se\n0.427519 0.572481 0.118785 Se\n0.964626 0.035374 0.749558 Cl\n0.035374 0.964626 0.249558 Cl\n0.492316 0.955313 0.691354 Cl\n0.044687 0.507684 0.691354 Cl\n0.507684 0.044687 0.191354 Cl\n0.955313 0.492316 0.191354 Cl\n0.825102 0.174898 0.493910 Cl\n0.174898 0.825102 0.993910 Cl\n0.720415 0.279585 0.883381 Cl\n0.279585 0.720415 0.383381 Cl\n",
"nsites": 30,
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"elements": [
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],
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"density": 2.532385557161227,
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"volume": 612.76092774983,
"volume_molar": 12.300441863792221,
"formula_full": "Ta2 H12 C4 Se2 Cl10",
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"spacegroup": 36
},
{
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