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{
"id": "jvasp-9578",
"created_at": "2022-09-04T14:37:36.276377Z",
"updated_at": "2022-09-04T14:37:36.276405Z",
"structure_string": "Rb4 Mn6 Se8\n1.0\n5.116105 0.000000 1.683109\n1.960726 8.655568 2.657234\n-0.210568 0.288037 9.257262\nRb Mn Se\n4 6 8\ndirect\n0.749910 0.875245 0.124755 Rb\n0.750091 0.375245 0.624755 Rb\n0.250091 0.124756 0.875244 Rb\n0.249910 0.624755 0.375244 Rb\n0.750000 -0.002478 0.502478 Mn\n0.250001 0.497522 0.002478 Mn\n0.750001 0.750000 0.749999 Mn\n0.750001 0.502479 -0.002479 Mn\n0.250000 0.002479 0.497521 Mn\n0.250000 0.250000 0.250000 Mn\n0.403954 0.219863 0.471155 Se\n0.594972 0.280137 0.028845 Se\n0.905029 0.471155 0.219862 Se\n0.596047 0.780138 0.528844 Se\n0.405029 0.719863 0.971154 Se\n0.903955 0.971156 0.719862 Se\n0.094972 0.528845 0.780137 Se\n0.096046 0.028845 0.280137 Se\n",
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{
"id": "jvasp-95772",
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"updated_at": "2022-09-04T14:36:10.584408Z",
"structure_string": "Eu1 Hg2\n1.0\n4.974992 0.000000 -0.000000\n-2.487496 4.308469 -0.000000\n-0.000000 0.000000 3.429633\nEu Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.333332 0.666667 0.500000 Hg\n0.666667 0.333333 0.500000 Hg\n",
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{
"id": "jvasp-95770",
"created_at": "2022-09-04T14:36:07.308722Z",
"updated_at": "2022-09-04T14:36:07.308750Z",
"structure_string": "Eu2 Ge2\n1.0\n4.024315 -0.000000 -0.000000\n0.000000 4.004022 -1.685904\n0.000000 0.108125 5.854524\nEu Ge\n2 2\ndirect\n0.250000 0.862224 0.724450 Eu\n0.750001 0.137775 0.275549 Eu\n0.250000 0.585531 0.171064 Ge\n0.750001 0.414467 0.828935 Ge\n",
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"volume": 95.07014095083329,
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"formula_full": "Eu2 Ge2",
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{
"id": "jvasp-9577",
"created_at": "2022-09-04T14:38:13.166606Z",
"updated_at": "2022-09-04T14:38:13.166623Z",
"structure_string": "Er4 Ag4 Se8\n1.0\n4.201839 0.000000 0.000000\n0.000000 6.771065 0.000000\n0.000000 0.000000 13.691594\nEr Ag Se\n4 4 8\ndirect\n0.215651 0.292322 0.127739 Er\n0.715652 0.207679 0.872261 Er\n0.784349 0.792322 0.372261 Er\n0.284349 0.707679 0.627739 Er\n0.508484 0.708560 0.872734 Ag\n0.491516 0.208559 0.627265 Ag\n0.008484 0.791442 0.127265 Ag\n0.991516 0.291441 0.372735 Ag\n0.776640 0.510849 0.526851 Se\n0.276640 0.989152 0.473149 Se\n0.223360 0.010849 0.973149 Se\n0.723361 0.489151 0.026851 Se\n0.784150 0.913874 0.725793 Se\n0.715851 0.086126 0.225793 Se\n0.215851 0.413874 0.774207 Se\n0.284149 0.586127 0.274207 Se\n",
"nsites": 16,
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"density_atomic": 0.04107424408730822,
"volume": 389.53851386747584,
"volume_molar": 14.661598512194697,
"formula_full": "Er4 Ag4 Se8",
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{
"id": "jvasp-95769",
"created_at": "2022-09-04T14:36:10.588719Z",
"updated_at": "2022-09-04T14:36:10.588740Z",
"structure_string": "Mn4 Co4 P4\n1.0\n3.464691 -0.000000 0.000000\n-0.000000 5.890958 0.000000\n0.000000 0.000000 6.686485\nMn Co P\n4 4 4\ndirect\n0.750000 0.028239 0.332736 Mn\n0.250000 0.971762 0.667265 Mn\n0.750000 0.528239 0.167264 Mn\n0.250000 0.471762 0.832736 Mn\n0.250000 0.357880 0.434409 Co\n0.750000 0.642120 0.565591 Co\n0.250000 0.857881 0.065591 Co\n0.750000 0.142120 0.934410 Co\n0.250000 0.734695 0.374615 P\n0.750000 0.265305 0.625385 P\n0.250000 0.234695 0.125385 P\n0.750000 0.765306 0.874616 P\n",
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"formula_full": "Mn4 Co4 P4",
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{
"id": "jvasp-95767",
"created_at": "2022-09-04T14:36:08.068693Z",
"updated_at": "2022-09-04T14:36:08.068723Z",
"structure_string": "Eu4 F12\n1.0\n4.395155 -0.000000 0.000000\n-0.000000 6.592861 0.000000\n0.000000 0.000000 7.002029\nEu F\n4 12\ndirect\n0.934575 0.631280 0.750000 Eu\n0.434575 0.868720 0.250000 Eu\n0.565424 0.131280 0.750000 Eu\n0.065424 0.368720 0.250000 Eu\n0.388918 0.165580 0.436122 F\n0.888918 0.334420 0.563878 F\n0.111081 0.665580 0.063878 F\n0.611080 0.834420 0.936122 F\n0.578820 0.519553 0.250000 F\n0.078820 0.980447 0.750000 F\n0.921178 0.019553 0.250000 F\n0.421179 0.480447 0.750000 F\n0.388918 0.165580 0.063878 F\n0.888918 0.334420 0.936122 F\n0.111081 0.665580 0.436122 F\n0.611080 0.834420 0.563878 F\n",
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"volume": 202.8953155338956,
"volume_molar": 7.636650935560837,
"formula_full": "Eu4 F12",
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"spacegroup": 62
},
{
"id": "jvasp-95753",
"created_at": "2022-09-04T14:36:05.219079Z",
"updated_at": "2022-09-04T14:36:05.219112Z",
"structure_string": "Ga1 Te4 Mo4 Se4\n1.0\n6.586432 -0.000000 3.802679\n2.195477 6.209748 3.802679\n-0.000000 0.000000 7.605357\nGa Te Mo Se\n1 4 4 4\ndirect\n0.000000 0.000000 0.000000 Ga\n0.137695 0.137696 0.137696 Te\n0.586914 0.137696 0.137696 Te\n0.137696 0.586915 0.137696 Te\n0.137695 0.137696 0.586915 Te\n0.404525 0.786425 0.404525 Mo\n0.404525 0.404525 0.404525 Mo\n0.404525 0.404525 0.786426 Mo\n0.786425 0.404525 0.404526 Mo\n0.631525 0.105422 0.631526 Se\n0.631526 0.631526 0.631526 Se\n0.631526 0.631526 0.105423 Se\n0.105423 0.631526 0.631526 Se\n",
"nsites": 13,
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],
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"density": 6.831581901344104,
"density_atomic": 0.041792616205892995,
"volume": 311.05973208173856,
"volume_molar": 14.409580702800902,
"formula_full": "Ga1 Te4 Mo4 Se4",
"formula_reduced": "GaTe4(MoSe)4",
"formula_anonymous": "AB4C4D4",
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},
{
"id": "jvasp-9574",
"created_at": "2022-09-04T14:38:17.510191Z",
"updated_at": "2022-09-04T14:38:17.510220Z",
"structure_string": "Ga3 As3 O12\n1.0\n2.496352 -4.323808 -0.000000\n2.496352 4.323808 0.000000\n0.000000 -0.000000 11.569669\nGa As O\n3 3 12\ndirect\n0.446763 -0.000000 0.333333 Ga\n-0.000000 0.446763 0.666667 Ga\n0.553236 0.553236 0.000000 Ga\n0.444159 -0.000000 0.833333 As\n-0.000000 0.444159 0.166667 As\n0.555840 0.555840 0.500000 As\n0.068883 0.676143 0.285655 O\n0.931116 0.607259 0.047679 O\n0.676143 0.068883 0.714345 O\n0.392740 0.323856 0.381012 O\n0.390309 0.302499 0.870033 O\n0.087809 0.697500 0.796635 O\n0.912191 0.609691 0.536700 O\n0.607259 0.931116 0.952321 O\n0.609691 0.912191 0.463300 O\n0.302499 0.390309 0.129967 O\n0.697500 0.087809 0.203366 O\n0.323856 0.392740 0.618988 O\n",
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],
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"density": 4.161494755020015,
"density_atomic": 0.07206914189572243,
"volume": 249.76015429799872,
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"formula_full": "Ga3 As3 O12",
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{
"id": "jvasp-95739",
"created_at": "2022-09-04T14:36:03.739930Z",
"updated_at": "2022-09-04T14:36:03.739960Z",
"structure_string": "Li12 Al4 Si4 O20\n1.0\n5.347184 0.000000 0.000000\n0.000000 15.540792 0.000000\n0.000000 0.000000 4.822269\nLi Al Si O\n12 4 4 20\ndirect\n0.172924 0.696714 0.897669 Li\n0.170947 0.095799 0.897046 Li\n0.829053 0.904201 0.397045 Li\n0.329053 0.595799 0.397045 Li\n0.663611 0.995391 0.894667 Li\n0.336388 0.004609 0.394667 Li\n0.670946 0.404201 0.897046 Li\n0.163611 0.504608 0.894667 Li\n0.672924 0.803286 0.897669 Li\n0.327076 0.196714 0.397669 Li\n0.827075 0.303286 0.397669 Li\n0.836388 0.495391 0.394667 Li\n0.330541 0.800051 0.398516 Al\n0.830541 0.699949 0.398516 Al\n0.169458 0.300051 0.898516 Al\n0.669458 0.199949 0.898516 Al\n0.834203 0.097680 0.394862 Si\n0.165796 0.902320 0.894862 Si\n0.665796 0.597680 0.894862 Si\n0.334203 0.402320 0.394862 Si\n0.350762 0.208843 0.806901 O\n0.649238 0.791157 0.306901 O\n0.189378 0.891649 0.240906 O\n0.810621 0.108350 0.740907 O\n0.310621 0.391650 0.740907 O\n0.689378 0.608350 0.240906 O\n0.313332 0.813644 0.768445 O\n0.686667 0.186356 0.268444 O\n0.186667 0.313644 0.268444 O\n0.813332 0.686356 0.768445 O\n0.125363 0.102331 0.300011 O\n0.625363 0.397669 0.300011 O\n0.374637 0.602331 0.800011 O\n0.313833 0.987905 0.796479 O\n0.686167 0.012095 0.296479 O\n0.186167 0.487905 0.296479 O\n0.813832 0.512095 0.796479 O\n0.850761 0.291157 0.806901 O\n0.874636 0.897669 0.800011 O\n0.149238 0.708843 0.306901 O\n",
"nsites": 40,
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],
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"density_atomic": 0.09981832591132446,
"volume": 400.7280189765432,
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"formula_full": "Li12 Al4 Si4 O20",
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{
"id": "jvasp-95736",
"created_at": "2022-09-04T14:35:45.942393Z",
"updated_at": "2022-09-04T14:35:45.942418Z",
"structure_string": "Ti4 Ni4 Ge4\n1.0\n3.749535 0.000000 0.000000\n0.000000 6.261080 0.000000\n0.000000 0.000000 7.167537\nTi Ni Ge\n4 4 4\ndirect\n0.750001 0.473392 0.688370 Ti\n0.250000 0.526608 0.311630 Ti\n0.250000 0.026608 0.188370 Ti\n0.750001 0.973392 0.811631 Ti\n0.750001 0.861526 0.439494 Ni\n0.750001 0.361526 0.060507 Ni\n0.250000 0.138474 0.560507 Ni\n0.250000 0.638474 0.939494 Ni\n0.750001 0.245092 0.379825 Ge\n0.250000 0.754907 0.620175 Ge\n0.750001 0.745092 0.120175 Ge\n0.250000 0.254907 0.879826 Ge\n",
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"volume": 168.2660920168596,
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{
"id": "jvasp-9573",
"created_at": "2022-09-04T14:38:18.406705Z",
"updated_at": "2022-09-04T14:38:18.406732Z",
"structure_string": "Ca2 C2 O6\n1.0\n4.584989 -0.037409 4.362468\n1.847305 4.196545 4.362468\n-0.057856 -0.037409 6.328499\nCa C O\n2 2 6\ndirect\n0.499999 0.499999 0.500001 Ca\n0.000000 0.000000 0.000000 Ca\n0.749999 0.749999 0.750002 C\n0.250000 0.250000 0.250001 C\n0.750000 0.492881 0.007119 O\n0.007117 0.749999 0.492884 O\n0.507117 0.992881 0.250002 O\n0.249999 0.507117 0.992884 O\n0.992882 0.249999 0.507119 O\n0.492881 0.007118 0.750001 O\n",
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],
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"volume": 123.7201049306734,
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"formula_full": "Ca2 C2 O6",
"formula_reduced": "CaCO3",
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"spacegroup": 167
},
{
"id": "jvasp-95728",
"created_at": "2022-09-04T14:36:16.182659Z",
"updated_at": "2022-09-04T14:36:16.182691Z",
"structure_string": "Th1 Mn4 Cu3 O12\n1.0\n6.015930 -0.000036 -2.126863\n-3.008040 5.209918 -2.126987\n0.000086 -0.000004 6.380831\nTh Mn Cu O\n1 4 3 12\ndirect\n-0.000001 -0.000002 -0.000002 Th\n-0.000001 -0.000001 0.500001 Mn\n0.500001 0.000001 0.000003 Mn\n0.500002 0.500000 0.500001 Mn\n-0.000003 0.499999 -0.000003 Mn\n0.500001 0.000001 0.500000 Cu\n0.500001 0.500001 0.000000 Cu\n0.000000 0.500001 0.500001 Cu\n0.524565 0.821934 0.702632 O\n0.880700 0.178067 0.702632 O\n0.475434 0.178067 0.297367 O\n0.178051 0.702640 0.880689 O\n0.702624 0.880681 0.178058 O\n0.702622 0.524564 0.821943 O\n0.178051 0.297362 0.475410 O\n0.821950 0.702638 0.524589 O\n0.119302 0.821933 0.297369 O\n0.297377 0.119321 0.821943 O\n0.297376 0.475435 0.178057 O\n0.821952 0.297361 0.119312 O\n",
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}
]
}