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{
"id": "jvasp-112131",
"created_at": "2022-09-04T14:38:45.238593Z",
"updated_at": "2022-09-04T14:38:45.238616Z",
"structure_string": "Zn1 H16 C10 O4\n1.0\n4.059626 0.197397 0.225366\n1.183243 4.322020 0.477735\n0.282658 -0.038433 14.570928\nZn H C O\n1 16 10 4\ndirect\n0.138119 0.875514 0.837508 Zn\n0.068981 0.797760 0.477366 H\n0.831884 0.335146 0.073895 H\n0.437456 0.351930 0.025885 H\n0.558247 0.319518 0.234335 H\n0.150669 0.347434 0.194361 H\n0.318564 0.296864 0.398295 H\n0.902987 0.336785 0.361345 H\n0.128822 0.278178 0.565631 H\n0.716807 0.289334 0.532602 H\n0.519653 0.846443 0.145234 H\n0.130545 0.847389 0.099154 H\n0.296516 0.817339 0.310999 H\n0.886343 0.849310 0.271595 H\n0.835931 0.789196 0.642692 H\n0.431915 0.750991 0.622275 H\n0.652356 0.821394 0.444458 H\n0.658719 0.691114 0.964150 C\n0.584242 0.495597 0.049379 C\n0.377561 0.692024 0.126059 C\n0.310090 0.488999 0.212052 C\n0.134549 0.678193 0.293078 C\n0.871062 0.438405 0.548048 C\n0.907880 0.654410 0.461988 C\n0.705198 0.615510 0.632028 C\n0.728777 0.411787 0.722910 C\n0.070008 0.472013 0.378673 C\n0.959142 0.596554 0.925271 O\n0.513137 0.495979 0.788934 O\n0.986223 0.155228 0.728629 O\n0.424977 0.939443 0.933727 O\n",
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"formula_full": "Zn1 H16 C10 O4",
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{
"id": "jvasp-112908",
"created_at": "2022-09-04T14:38:45.474383Z",
"updated_at": "2022-09-04T14:38:45.474419Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n4.875449 0.021432 0.928994\n4.046718 2.719290 0.928994\n-0.161598 -0.049640 9.873243\nLi Mn Co O\n5 1 2 8\ndirect\n0.762397 0.762395 0.859642 Li\n0.246525 0.246525 0.630730 Li\n0.749135 0.749134 0.379805 Li\n0.249567 0.249567 0.129134 Li\n0.497041 0.497040 0.742213 Li\n0.004581 0.004581 0.988276 Mn\n-0.002288 -0.002288 0.506005 Co\n0.499065 0.499063 0.252057 Co\n0.120772 0.120772 0.830395 O\n0.611017 0.611016 0.554170 O\n0.107708 0.107708 0.315413 O\n0.606389 0.606387 0.068753 O\n0.385494 0.385493 0.949161 O\n0.879316 0.879314 0.673955 O\n0.391292 0.391291 0.433938 O\n0.891997 0.891995 0.186343 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.12262038528104273,
"volume": 130.4840134316037,
"volume_molar": 4.9112068488428005,
"formula_full": "Li5 Mn1 Co2 O8",
"formula_reduced": "Li5Mn(CoO4)2",
"formula_anonymous": "AB2C5D8",
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"spacegroup": 8
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{
"id": "jvasp-112129",
"created_at": "2022-09-04T14:38:45.159924Z",
"updated_at": "2022-09-04T14:38:45.159942Z",
"structure_string": "Zn1 H14 C9 O4\n1.0\n4.602189 0.115475 -0.437349\n-1.973714 4.343801 -0.351658\n-0.374472 -0.049715 11.741427\nZn H C O\n1 14 9 4\ndirect\n0.476182 0.267920 0.829069 Zn\n0.573153 0.694569 0.452172 H\n0.589462 0.438110 0.114674 H\n0.289033 0.454943 0.190996 H\n0.103275 0.929328 0.382993 H\n0.010403 0.585921 0.294008 H\n0.496121 0.351241 0.365411 H\n0.011864 0.345313 0.476286 H\n0.559742 0.844691 0.002447 H\n0.273834 0.896448 0.080368 H\n0.917918 -0.006827 0.188751 H\n0.630093 -0.008671 0.274484 H\n0.237219 0.912860 0.560974 H\n0.937519 0.825182 0.645199 H\n0.699726 0.284681 0.556587 H\n0.100010 0.494036 0.960689 C\n0.362001 0.728242 0.048441 C\n0.486679 0.592440 0.148752 C\n0.738556 0.845993 0.236269 C\n0.868242 0.455429 0.512749 C\n0.688579 0.554302 0.414973 C\n0.080547 0.725476 0.602222 C\n0.291324 0.657690 0.695940 C\n0.904149 0.732135 0.332845 C\n0.128918 0.259986 0.914227 O\n0.439483 0.852351 0.784813 O\n0.318299 0.401738 0.684693 O\n0.845225 0.540622 0.937165 O\n",
"nsites": 28,
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"density_atomic": 0.1183535709734621,
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"formula_full": "Zn1 H14 C9 O4",
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{
"id": "jvasp-116773",
"created_at": "2022-09-04T14:38:45.165350Z",
"updated_at": "2022-09-04T14:38:45.165377Z",
"structure_string": "Sr3 Ca1 Fe4 O12\n1.0\n5.389787 0.003138 0.006968\n-0.004277 7.598776 -0.028781\n0.018799 0.020711 5.390684\nSr Ca Fe O\n3 1 4 12\ndirect\n0.498716 0.749994 0.498699 Sr\n0.500468 0.250000 0.500406 Sr\n0.999660 0.750006 -0.000289 Sr\n0.003438 0.250010 0.003265 Ca\n0.000186 0.498081 0.499892 Fe\n0.499923 0.001918 0.000216 Fe\n0.000187 0.001913 0.499893 Fe\n0.499924 0.498089 0.000216 Fe\n0.757310 0.021523 0.757295 O\n0.757241 0.478497 0.757236 O\n0.248010 0.513489 0.248021 O\n0.247954 0.986503 0.247974 O\n0.250183 0.495937 0.749508 O\n0.984600 0.749995 0.514832 O\n0.513721 0.749995 0.983395 O\n0.014265 0.249999 0.473652 O\n0.749299 0.497299 0.250415 O\n0.475426 0.250005 0.015440 O\n0.250242 0.004061 0.749455 O\n0.749246 0.002691 0.250479 O\n",
"nsites": 20,
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],
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"density": 5.402538553957511,
"density_atomic": 0.09058710420197588,
"volume": 220.78197748111435,
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"formula_full": "Sr3 Ca1 Fe4 O12",
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"spacegroup": 38
},
{
"id": "jvasp-111654",
"created_at": "2022-09-04T14:38:40.772769Z",
"updated_at": "2022-09-04T14:38:40.772790Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.836979 -0.068999 0.030396\n0.122801 5.591196 1.297972\n-0.135991 -0.126406 12.433062\nLi Mn Co O\n7 2 3 12\ndirect\n0.000033 0.517944 0.979192 Li\n0.500088 0.345982 0.827416 Li\n0.499829 0.669735 0.162626 Li\n-0.000074 0.832856 0.334881 Li\n0.500065 0.991514 0.509324 Li\n0.000200 0.145049 0.682643 Li\n0.500054 0.825204 0.829516 Li\n-0.000016 0.001249 0.993164 Mn\n0.999946 0.332667 0.334861 Mn\n0.500005 0.499348 0.500633 Co\n0.499950 0.166443 0.167800 Co\n0.000034 0.668625 0.669767 Co\n0.000032 0.270767 0.492181 O\n0.499933 0.228708 0.010613 O\n0.000013 0.082970 0.847719 O\n0.999903 0.393005 0.176100 O\n0.499905 0.563966 0.337068 O\n-0.000028 0.721027 0.505760 O\n0.499996 0.892767 0.665891 O\n0.500022 0.774755 0.002536 O\n0.000064 0.587263 0.821483 O\n-0.000006 0.943677 0.162730 O\n0.499989 0.101934 0.329843 O\n0.500064 0.442545 0.656252 O\n",
"nsites": 24,
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],
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"density_atomic": 0.1213223062127414,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
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"spacegroup": 6
},
{
"id": "jvasp-111523",
"created_at": "2022-09-04T14:38:40.561565Z",
"updated_at": "2022-09-04T14:38:40.561586Z",
"structure_string": "Er1 Ti1 Fe11 C1\n1.0\n4.427075 0.000000 -1.780403\n2.226495 5.986895 -0.857982\n0.020326 0.005277 6.444835\nEr Ti Fe C\n1 1 11 1\ndirect\n0.008189 0.991810 0.008190 Er\n0.631997 0.368004 0.631997 Ti\n0.725205 0.774796 0.225205 Fe\n0.276899 0.223102 0.776898 Fe\n0.497957 0.781516 0.777429 Fe\n0.497957 0.222572 0.218485 Fe\n0.501089 0.997543 0.500101 Fe\n0.001469 0.997543 0.500101 Fe\n0.501089 0.499899 0.002458 Fe\n0.001470 0.499899 0.002458 Fe\n0.354978 0.645022 0.354979 Fe\n0.000140 0.357290 0.357571 Fe\n0.000140 0.642430 0.642710 Fe\n0.501416 0.998584 0.001418 C\n",
"nsites": 14,
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"elements": [
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],
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"density": 8.169385156944529,
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"formula_full": "Er1 Ti1 Fe11 C1",
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},
{
"id": "jvasp-46710",
"created_at": "2022-09-04T14:38:34.549546Z",
"updated_at": "2022-09-04T14:38:34.549574Z",
"structure_string": "Li2 Mn2 P4 O16\n1.0\n0.000000 4.748515 0.049240\n8.412595 0.000000 0.000000\n0.000000 -4.397196 -6.321840\nLi Mn P O\n2 2 4 16\ndirect\n0.000000 0.500000 0.000000 Li\n-0.000000 0.000000 0.500000 Li\n0.499999 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.770141 0.172117 0.750518 P\n0.229857 0.672117 0.749482 P\n0.770141 0.327882 0.250518 P\n0.229857 0.827882 0.249482 P\n0.506567 0.626830 0.711011 O\n0.871916 0.878911 0.051297 O\n0.493431 0.126830 0.788989 O\n0.128082 0.378912 0.448703 O\n0.677322 0.398966 0.039747 O\n0.798607 0.144314 0.228874 O\n0.201391 0.855686 0.771126 O\n0.128082 0.121088 0.948703 O\n0.871916 0.621088 0.551297 O\n0.506568 0.873169 0.211011 O\n0.322676 0.898965 0.460253 O\n0.493431 0.373169 0.288989 O\n0.677322 0.101034 0.539747 O\n0.798607 0.355686 0.728874 O\n0.322676 0.601034 0.960253 O\n0.201391 0.644314 0.271126 O\n",
"nsites": 24,
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"elements": [
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],
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{
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"created_at": "2022-09-04T14:38:45.186728Z",
"updated_at": "2022-09-04T14:38:45.186755Z",
"structure_string": "Li3 V4 Fe1 O12\n1.0\n5.357222 0.070817 1.590462\n-1.579238 6.233097 -1.489692\n-0.021192 0.070764 6.600048\nLi V Fe O\n3 4 1 12\ndirect\n0.749979 0.088279 0.088286 Li\n0.249996 0.288751 0.288753 Li\n0.750019 0.720656 0.720645 Li\n0.722659 0.180376 0.623707 V\n0.777342 0.623704 0.180372 V\n0.209644 0.388490 0.826162 V\n0.290352 0.826163 0.388495 V\n0.250000 0.931936 0.931936 Fe\n0.443219 0.590554 0.301693 O\n0.056785 0.301693 0.590557 O\n0.949711 0.670181 0.378582 O\n0.550293 0.378591 0.670183 O\n0.308469 0.000006 0.213579 O\n0.881006 0.813091 0.008778 O\n0.825395 0.389529 0.018808 O\n0.674604 0.018816 0.389535 O\n0.294693 0.656012 0.910836 O\n0.618990 0.008768 0.813082 O\n0.191547 0.213587 0.000004 O\n0.205295 0.910823 0.656014 O\n",
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],
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{
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"created_at": "2022-09-04T14:38:45.192790Z",
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"structure_string": "Na4 Fe2 Ni2 F14\n1.0\n6.404953 -0.006117 -3.499312\n-2.104545 5.901176 -3.743749\n-0.006029 0.006117 7.298532\nNa Fe Ni F\n4 2 2 14\ndirect\n0.499999 0.500000 -0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 -0.000000 -0.000000 Na\n0.499999 0.500000 0.500000 Na\n-0.000000 0.500001 0.500000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Ni\n-0.000000 0.500000 -0.000000 Ni\n0.639180 0.906487 0.732696 F\n0.360819 0.093514 0.267304 F\n0.899292 0.750000 0.149292 F\n0.100707 0.250001 0.850707 F\n0.679559 0.322024 0.767395 F\n0.320440 0.087836 0.642464 F\n0.679559 0.912165 0.357536 F\n0.054628 0.412165 0.232605 F\n0.320440 0.677977 0.232605 F\n0.673789 0.406486 0.267304 F\n0.054628 0.822024 0.642464 F\n0.945371 0.587836 0.767395 F\n0.945371 0.177976 0.357536 F\n0.326209 0.593515 0.732696 F\n",
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],
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"volume": 275.8339555012397,
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"formula_full": "Na4 Fe2 Ni2 F14",
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{
"id": "jvasp-103195",
"created_at": "2022-09-04T14:38:39.613463Z",
"updated_at": "2022-09-04T14:38:39.613496Z",
"structure_string": "Rb2 Pr1 Ag1 Cl6\n1.0\n6.633771 0.000000 3.830010\n2.211257 6.254379 3.830010\n0.000000 -0.000000 7.660019\nRb Pr Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Ag\n0.751936 0.248064 0.248064 Cl\n0.248064 0.248064 0.751936 Cl\n0.248065 0.751936 0.751936 Cl\n0.248065 0.751936 0.248064 Cl\n0.751936 0.248064 0.751936 Cl\n0.751936 0.751936 0.248064 Cl\n",
"nsites": 10,
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],
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"formula_full": "Rb2 Pr1 Ag1 Cl6",
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{
"id": "jvasp-109729",
"created_at": "2022-09-04T14:38:45.201558Z",
"updated_at": "2022-09-04T14:38:45.201578Z",
"structure_string": "La2 Cr1 Mo1 O6\n1.0\n4.820193 -0.000018 2.751034\n-1.570115 4.557220 2.751100\n0.014401 0.020253 5.573178\nLa Cr Mo O\n2 1 1 6\ndirect\n0.250004 0.749997 0.499998 La\n0.749996 0.250002 0.500002 La\n-0.000000 -0.000000 0.000000 Cr\n0.500000 0.500000 -0.000000 Mo\n0.754361 0.754348 0.491282 O\n0.245639 0.245651 0.508718 O\n0.300042 0.190197 -0.000006 O\n0.699959 0.809802 0.000005 O\n0.809805 0.300039 0.000005 O\n0.190195 0.699961 -0.000006 O\n",
"nsites": 10,
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],
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},
{
"id": "jvasp-119526",
"created_at": "2022-09-04T14:38:34.896748Z",
"updated_at": "2022-09-04T14:38:34.896760Z",
"structure_string": "Cr2 Sb2 P4 O16\n1.0\n10.853480 -0.000772 -1.322618\n0.000403 5.771929 -0.000059\n-0.131450 0.000072 4.826818\nCr Sb P O\n2 2 4 16\ndirect\n0.198694 0.750001 0.434705 Cr\n0.801305 0.249999 0.565294 Cr\n0.265614 0.250001 0.978924 Sb\n0.734385 0.749999 0.021076 Sb\n0.066277 0.249999 0.377510 P\n0.377019 0.750002 0.900814 P\n0.622981 0.249997 0.099185 P\n0.933723 0.750001 0.622489 P\n0.876062 0.964450 0.757641 O\n0.876063 0.535549 0.757641 O\n0.690106 0.457154 0.288252 O\n0.690106 0.042843 0.288252 O\n0.669552 0.249998 0.814937 O\n0.513777 0.750001 0.909567 O\n0.486223 0.249999 0.090433 O\n0.123937 0.464452 0.242358 O\n0.309893 0.542846 0.711747 O\n0.309893 0.957158 0.711747 O\n0.894668 0.750000 0.302200 O\n0.123937 0.035549 0.242359 O\n0.105332 0.250000 0.697802 O\n0.074726 0.750002 0.685642 O\n0.330448 0.750001 0.185064 O\n0.925273 0.249999 0.314358 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cr",
"Sb",
"P",
"O"
],
"chemical_system": "Cr-O-P-Sb",
"density": 4.007871178327353,
"density_atomic": 0.07963500390809704,
"volume": 301.3750087549095,
"volume_molar": 7.562178017784572,
"formula_full": "Cr2 Sb2 P4 O16",
"formula_reduced": "CrSb(PO4)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 3.047381875,
"spacegroup": 11
}
]
}