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{
"id": "jvasp-107748",
"created_at": "2022-09-04T14:36:05.156980Z",
"updated_at": "2022-09-04T14:36:05.156998Z",
"structure_string": "Mn2 Mo2 As4\n1.0\n3.402321 0.000000 0.000000\n0.000000 5.908901 0.000000\n0.000000 0.000000 6.388228\nMn Mo As\n2 2 4\ndirect\n0.500000 0.249077 0.689176 Mn\n-0.000000 0.750923 0.189175 Mn\n0.500000 0.743684 0.807740 Mo\n-0.000000 0.256316 0.307740 Mo\n0.500000 0.043795 0.077693 As\n0.500000 0.558294 0.425391 As\n-0.000000 0.441706 0.925391 As\n-0.000000 0.956205 0.577693 As\n",
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{
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"created_at": "2022-09-04T14:36:07.413209Z",
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"structure_string": "Mn4 As2\n1.0\n3.608248 -0.000001 0.000000\n0.000000 3.608253 0.000002\n0.000001 0.000001 6.330748\nMn As\n4 2\ndirect\n0.250000 0.250000 0.352086 Mn\n0.249999 0.750000 -0.000002 Mn\n0.750001 0.249999 -0.000002 Mn\n0.749999 0.749999 0.647915 Mn\n0.250000 0.250000 0.737467 As\n0.750000 0.749999 0.262535 As\n",
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{
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"structure_string": "Mn6 As2\n1.0\n3.461756 0.000000 -0.804980\n-0.000000 3.560715 -0.000000\n0.001445 -0.000000 7.852209\nMn As\n6 2\ndirect\n0.947239 0.250000 0.894477 Mn\n0.052761 0.749999 0.105523 Mn\n0.550758 0.250000 0.101516 Mn\n0.449241 0.749999 0.898484 Mn\n0.314937 0.250000 0.629874 Mn\n0.685063 0.749999 0.370126 Mn\n0.162606 0.250000 0.325214 As\n0.837394 0.749999 0.674786 As\n",
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"density": 8.225603392089402,
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"volume": 96.79303381206304,
"volume_molar": 7.286265927546038,
"formula_full": "Mn6 As2",
"formula_reduced": "Mn3As",
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"spacegroup": 63
},
{
"id": "jvasp-18184",
"created_at": "2022-09-04T14:37:32.242798Z",
"updated_at": "2022-09-04T14:37:32.242819Z",
"structure_string": "Mn4 As4\n1.0\n3.439620 0.000000 0.000000\n0.000000 5.576962 0.000000\n0.000000 0.000000 6.030856\nMn As\n4 4\ndirect\n0.750000 0.996847 0.191139 Mn\n0.250000 0.003153 0.808861 Mn\n0.750000 0.496847 0.308861 Mn\n0.250000 0.503152 0.691140 Mn\n0.750000 0.799952 0.582708 As\n0.250000 0.200048 0.417293 As\n0.750000 0.299952 0.917293 As\n0.250000 0.700048 0.082707 As\n",
"nsites": 8,
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"elements": [
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"density": 7.4558333175328695,
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"volume": 115.68767943898267,
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"formula_full": "Mn4 As4",
"formula_reduced": "MnAs",
"formula_anonymous": "AB",
"energy_above_hull": 2.0788744956896554,
"spacegroup": 62
},
{
"id": "jvasp-58422",
"created_at": "2022-09-04T14:37:00.229576Z",
"updated_at": "2022-09-04T14:37:00.229597Z",
"structure_string": "Mn8 As6\n1.0\n3.531685 0.000000 0.000000\n-1.765843 6.333049 -1.450083\n0.000000 -0.141695 9.374795\nMn As\n8 6\ndirect\n0.218121 0.436241 0.165179 Mn\n0.781881 0.563759 0.834822 Mn\n0.344050 0.688097 0.550587 Mn\n0.655952 0.311902 0.449414 Mn\n0.432323 0.864642 0.288561 Mn\n0.567679 0.135358 0.711440 Mn\n-0.000000 -0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.062869 0.125736 0.272991 As\n0.937133 0.874263 0.727009 As\n0.186837 0.373673 0.652950 As\n0.813165 0.626326 0.347050 As\n0.362879 0.725756 0.020965 As\n0.637123 0.274244 0.979036 As\n",
"nsites": 14,
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"elements": [
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"density": 7.065069845337588,
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"volume": 208.95414403982602,
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"formula_full": "Mn8 As6",
"formula_reduced": "Mn4As3",
"formula_anonymous": "A3B4",
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"spacegroup": 12
},
{
"id": "jvasp-14073",
"created_at": "2022-09-04T14:35:54.184368Z",
"updated_at": "2022-09-04T14:35:54.184391Z",
"structure_string": "Mn10 As8\n1.0\n3.535276 -0.000000 0.000000\n-1.767637 6.500089 -0.000000\n-0.000000 -0.000000 11.829403\nMn As\n10 8\ndirect\n0.021499 0.042998 0.290157 Mn\n0.216530 0.433061 0.178881 Mn\n0.555216 0.110432 0.125017 Mn\n0.444784 0.889568 0.625017 Mn\n0.633891 0.267782 0.517763 Mn\n0.783470 0.566940 0.678881 Mn\n0.831327 0.662651 0.374064 Mn\n0.168674 0.337349 0.874064 Mn\n0.978501 0.957002 0.790157 Mn\n0.366109 0.732218 0.017763 Mn\n0.604766 0.209529 0.734633 As\n0.004278 0.008555 0.995882 As\n0.995723 0.991445 0.495882 As\n0.273104 0.546209 0.526031 As\n0.726896 0.453791 0.026031 As\n0.346832 0.693666 0.806669 As\n0.653168 0.306334 0.306669 As\n0.395235 0.790471 0.234633 As\n",
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"volume": 271.8350513796843,
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"formula_full": "Mn10 As8",
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"formula_anonymous": "A4B5",
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"spacegroup": 36
},
{
"id": "jvasp-14332",
"created_at": "2022-09-04T14:38:10.995393Z",
"updated_at": "2022-09-04T14:38:10.995418Z",
"structure_string": "Mn6 As2\n1.0\n3.461756 -0.000000 -0.804980\n0.000000 3.560710 -0.000000\n0.001444 0.000000 7.852207\nMn As\n6 2\ndirect\n0.947239 0.250000 0.894478 Mn\n0.052760 0.750000 0.105522 Mn\n0.550758 0.250000 0.101514 Mn\n0.449242 0.750000 0.898486 Mn\n0.314936 0.250000 0.629872 Mn\n0.685064 0.750000 0.370129 Mn\n0.162606 0.250000 0.325214 As\n0.837394 0.750000 0.674787 As\n",
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"density": 8.225617281201842,
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"volume": 96.79287037517021,
"volume_molar": 7.286253624546362,
"formula_full": "Mn6 As2",
"formula_reduced": "Mn3As",
"formula_anonymous": "AB3",
"energy_above_hull": 3.7561483685344825,
"spacegroup": 63
},
{
"id": "jvasp-18910",
"created_at": "2022-09-04T14:36:54.794614Z",
"updated_at": "2022-09-04T14:36:54.794644Z",
"structure_string": "Mn2 As2\n1.0\n1.827156 -3.164726 -0.000000\n1.827156 3.164726 -0.000000\n0.000000 0.000000 5.523122\nMn As\n2 2\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.333334 0.666668 0.250000 As\n0.666668 0.333334 0.750000 As\n",
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"elements": [
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"formula_full": "Mn2 As2",
"formula_reduced": "MnAs",
"formula_anonymous": "AB",
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"spacegroup": 194
},
{
"id": "jvasp-36315",
"created_at": "2022-09-04T14:37:06.767363Z",
"updated_at": "2022-09-04T14:37:06.767385Z",
"structure_string": "Mn1 As1\n1.0\n2.809995 2.809995 -0.000000\n2.809995 0.000000 -2.809995\n0.000000 2.809995 -2.809995\nMn As\n1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.749999 0.749999 0.749999 As\n",
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"spacegroup": 216
},
{
"id": "jvasp-12965",
"created_at": "2022-09-04T14:37:12.037642Z",
"updated_at": "2022-09-04T14:37:12.037666Z",
"structure_string": "Mn6 As4\n1.0\n3.364679 -0.000039 0.925135\n1.528059 6.379667 1.023564\n-0.040438 0.064427 6.729845\nMn As\n6 4\ndirect\n0.693791 0.934449 0.677988 Mn\n0.306208 0.065552 0.322012 Mn\n0.604510 0.699890 0.091102 Mn\n0.395490 0.300111 0.908899 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.938501 0.775713 0.347282 As\n0.061498 0.224288 0.652719 As\n0.750348 0.321375 0.177925 As\n0.249651 0.678625 0.822075 As\n",
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{
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"created_at": "2022-09-04T14:37:18.271874Z",
"updated_at": "2022-09-04T14:37:18.271896Z",
"structure_string": "Mn2 As2\n1.0\n-1.827102 -3.164820 0.000000\n-1.827102 3.164820 -0.000000\n0.000000 -0.000000 -5.523097\nMn As\n2 2\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.666678 0.333320 0.750000 As\n0.333320 0.666678 0.250000 As\n",
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"formula_full": "Mn2 As2",
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},
{
"id": "jvasp-91857",
"created_at": "2022-09-04T14:35:49.363812Z",
"updated_at": "2022-09-04T14:35:49.363830Z",
"structure_string": "Mn4 As4\n1.0\n3.439430 -0.000507 -0.000216\n0.000820 5.576871 0.000158\n0.000378 -0.000278 6.031492\nMn As\n4 4\ndirect\n0.750002 0.003164 0.808835 Mn\n0.249999 0.996834 0.191166 Mn\n0.249999 0.496841 0.308838 Mn\n0.750002 0.503157 0.691161 Mn\n0.250002 0.799954 0.582683 As\n0.749999 0.700045 0.082684 As\n0.250002 0.299955 0.917316 As\n0.749999 0.200044 0.417316 As\n",
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}