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{
"id": "jvasp-39655",
"created_at": "2022-09-04T14:37:42.298210Z",
"updated_at": "2022-09-04T14:37:42.298229Z",
"structure_string": "Ti1 Mn2 Si1\n1.0\n0.000000 2.891954 2.891954\n2.891954 -0.000000 2.891954\n2.891954 2.891954 0.000000\nTi Mn Si\n1 2 1\ndirect\n0.749998 0.749998 0.749998 Ti\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.250000 0.250000 0.250000 Si\n",
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{
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"structure_string": "Ti1 Mn2 V1\n1.0\n0.000008 2.914735 2.914737\n2.914734 0.000007 2.914738\n2.914732 2.914734 0.000009\nTi Mn V\n1 2 1\ndirect\n0.250002 0.250001 0.250000 Ti\n0.000003 0.999998 0.000000 Mn\n0.500000 0.500001 0.499999 Mn\n0.750003 0.750001 0.749999 V\n",
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{
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"structure_string": "Ti1 Mn2 W1\n1.0\n-0.000000 2.973901 2.973901\n2.973901 0.000000 2.973901\n2.973901 2.973901 -0.000000\nTi Mn W\n1 2 1\ndirect\n0.249999 0.249999 0.249999 Ti\n0.000000 0.000000 0.000000 Mn\n0.500001 0.500001 0.500001 Mn\n0.750000 0.750000 0.750000 W\n",
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"elements": [
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"spacegroup": 225
},
{
"id": "jvasp-112831",
"created_at": "2022-09-04T14:38:43.655941Z",
"updated_at": "2022-09-04T14:38:43.655965Z",
"structure_string": "Ti1 Mn3 O8\n1.0\n4.872974 -0.127417 2.701160\n1.532426 4.627503 2.701160\n-0.181365 -0.127417 5.568594\nTi Mn O\n1 3 8\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.499999 0.000000 Mn\n0.499999 -0.000001 0.500000 Mn\n0.000000 0.499999 0.500000 Mn\n0.738175 0.738174 0.738175 O\n0.242735 0.242735 0.730236 O\n0.242736 0.730235 0.242735 O\n0.261825 0.261825 0.261825 O\n0.730235 0.242735 0.242736 O\n0.757265 0.757264 0.269765 O\n0.757264 0.269763 0.757265 O\n0.269764 0.757263 0.757265 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"chemical_system": "Mn-O-Ti",
"density": 4.347020152483428,
"density_atomic": 0.092210809725396,
"volume": 130.1365863257901,
"volume_molar": 6.5308403406649935,
"formula_full": "Ti1 Mn3 O8",
"formula_reduced": "TiMn3O8",
"formula_anonymous": "AB3C8",
"energy_above_hull": 3.4700548381226053,
"spacegroup": 166
},
{
"id": "jvasp-44409",
"created_at": "2022-09-04T14:37:52.746394Z",
"updated_at": "2022-09-04T14:37:52.746413Z",
"structure_string": "Ti1 Mn3 P4 O16\n1.0\n0.000000 4.861464 -0.005624\n5.923740 0.000000 0.000000\n0.000000 -0.032490 -9.809450\nTi Mn P O\n1 3 4 16\ndirect\n0.943669 0.500000 0.275787 Ti\n0.077032 0.000000 0.718210 Mn\n0.431475 0.000000 0.220246 Mn\n0.580793 0.500000 0.780178 Mn\n0.107876 0.500000 0.596963 P\n0.370912 0.500000 0.091072 P\n0.608533 0.000000 0.903474 P\n0.910979 0.000000 0.409429 P\n0.771926 0.791906 0.334462 O\n0.796258 0.500000 0.618726 O\n0.675019 0.500000 0.132977 O\n0.754854 0.204856 0.833763 O\n0.754854 0.795144 0.833763 O\n0.655378 0.000000 0.057788 O\n0.338553 0.500000 0.937927 O\n0.220679 0.000000 0.387852 O\n0.215467 0.300939 0.164567 O\n0.295773 0.000000 0.877301 O\n0.771926 0.208094 0.334462 O\n0.255238 0.705193 0.663095 O\n0.255238 0.294807 0.663095 O\n0.151990 0.500000 0.439193 O\n0.215467 0.699061 0.164567 O\n0.840098 0.000000 0.561098 O\n",
"nsites": 24,
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"elements": [
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"Mn",
"P",
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],
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"density": 3.483187629275651,
"density_atomic": 0.08495752601386614,
"volume": 282.49410177131216,
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"formula_full": "Ti1 Mn3 P4 O16",
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"formula_anonymous": "AB3C4D16",
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{
"id": "jvasp-30351",
"created_at": "2022-09-04T14:36:40.249643Z",
"updated_at": "2022-09-04T14:36:40.249661Z",
"structure_string": "Ti1 Mn5 O12\n1.0\n2.423885 4.210393 0.459609\n-2.454592 4.215986 0.229804\n0.416125 0.722827 9.105253\nTi Mn O\n1 5 12\ndirect\n0.000000 0.000000 0.000000 Ti\n0.145070 0.709862 0.499999 Mn\n0.666729 0.666542 -0.000000 Mn\n0.333271 0.333459 -0.000000 Mn\n0.854929 0.290140 0.500000 Mn\n0.499999 0.000001 0.500000 Mn\n0.038058 0.351983 0.889888 O\n0.313927 0.000000 0.110266 O\n0.609959 0.351983 0.110112 O\n0.801921 0.658926 0.601340 O\n0.125768 0.000001 0.625942 O\n0.198078 0.341076 0.398659 O\n0.539154 0.658925 0.398659 O\n0.686071 0.000002 0.889734 O\n0.390040 0.648019 0.889888 O\n-0.038058 0.648018 0.110111 O\n0.460845 0.341077 0.601340 O\n0.874230 0.000001 0.374058 O\n",
"nsites": 18,
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"elements": [
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"O"
],
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"density": 4.60544022817352,
"density_atomic": 0.09702126977010933,
"volume": 185.52632884161144,
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"formula_full": "Ti1 Mn5 O12",
"formula_reduced": "TiMn5O12",
"formula_anonymous": "AB5C12",
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"spacegroup": 12
},
{
"id": "jvasp-101683",
"created_at": "2022-09-04T14:36:46.364503Z",
"updated_at": "2022-09-04T14:36:46.364526Z",
"structure_string": "Ti1 Mo1 O4\n1.0\n4.750553 -0.051844 0.000000\n-0.084855 4.750078 0.000000\n0.000000 0.000000 2.911374\nTi Mo O\n1 1 4\ndirect\n0.499999 0.500001 0.499999 Ti\n0.000000 0.000000 0.000000 Mo\n0.207045 0.792954 0.499999 O\n0.792953 0.207047 0.499999 O\n0.300060 0.300061 -0.000000 O\n0.699938 0.699941 -0.000000 O\n",
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"elements": [
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"Mo",
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],
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"density_atomic": 0.09134673264299027,
"volume": 65.68379433394463,
"volume_molar": 6.5926175854984175,
"formula_full": "Ti1 Mo1 O4",
"formula_reduced": "TiMoO4",
"formula_anonymous": "ABC4",
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"spacegroup": 65
},
{
"id": "jvasp-105364",
"created_at": "2022-09-04T14:36:55.546496Z",
"updated_at": "2022-09-04T14:36:55.546527Z",
"structure_string": "Ti1 Mo2\n1.0\n6.733757 0.004000 1.880469\n6.236423 2.544938 0.891214\n-0.001942 0.009923 2.771683\nTi Mo\n1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.332099 0.332098 0.667900 Mo\n0.667901 0.667902 0.332098 Mo\n",
"nsites": 3,
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"elements": [
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"density": 8.382080246001566,
"density_atomic": 0.06316416946257639,
"volume": 47.49528135215085,
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"formula_full": "Ti1 Mo2",
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"spacegroup": 69
},
{
"id": "jvasp-75723",
"created_at": "2022-09-04T14:36:13.743822Z",
"updated_at": "2022-09-04T14:36:13.743845Z",
"structure_string": "Ti1 Mo2 As1\n1.0\n0.000000 3.140867 3.140867\n3.140867 -0.000000 3.140867\n3.140867 3.140867 -0.000000\nTi Mo As\n1 2 1\ndirect\n0.750001 0.750001 0.750001 Ti\n0.000000 0.000000 0.000000 Mo\n0.250000 0.250000 0.250000 Mo\n0.500001 0.500001 0.500001 As\n",
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"formula_full": "Ti1 Mo2 As1",
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},
{
"id": "jvasp-35380",
"created_at": "2022-09-04T14:37:44.411687Z",
"updated_at": "2022-09-04T14:37:44.411713Z",
"structure_string": "Ti1 Mo2 S4\n1.0\n-0.000000 3.210549 0.000000\n0.103664 0.000000 6.010763\n5.982751 -1.605275 -2.704225\nTi Mo S\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Ti\n0.258597 0.314432 0.517192 Mo\n0.741404 0.685567 0.482807 Mo\n0.108783 0.444174 0.217565 S\n0.891219 0.555824 0.782434 S\n0.362623 0.028287 0.725242 S\n0.637379 0.971711 0.274757 S\n",
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},
{
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"structure_string": "Ti1 Mo2 S4\n1.0\n6.129597 -0.013948 2.719140\n5.283454 3.107613 2.719140\n0.004228 0.001146 6.015614\nTi Mo S\n1 2 4\ndirect\n0.742029 0.742027 0.318555 Ti\n0.258204 0.258205 0.684623 Mo\n0.001609 0.001611 0.993668 Mo\n0.895168 0.895166 0.442552 S\n0.104748 0.104749 0.557013 S\n0.637721 0.637719 0.028819 S\n0.360521 0.360522 0.974766 S\n",
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},
{
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"structure_string": "Ti1 Mo2 W1\n1.0\n3.869544 0.000000 2.234082\n1.289848 3.648241 2.234082\n-0.000000 -0.000000 4.468164\nTi Mo W\n1 2 1\ndirect\n0.500000 0.500000 0.499999 Ti\n0.250000 0.250000 0.250000 Mo\n0.750000 0.750000 0.749999 Mo\n0.000000 0.000000 0.000000 W\n",
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}