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{
"id": "jvasp-22693",
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"updated_at": "2022-09-04T14:37:01.036431Z",
"structure_string": "Mn2 O2\n1.0\n2.666584 0.000164 1.540109\n0.889098 2.514748 1.539965\n-0.457247 -2.209699 3.872427\nMn O\n2 2\ndirect\n0.000000 0.000000 0.000000 Mn\n-0.000000 0.500001 0.500001 Mn\n0.499998 0.750002 0.250002 O\n0.500000 0.249999 0.750000 O\n",
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{
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"structure_string": "Mn6 O12\n1.0\n0.000020 2.871420 0.000003\n0.151111 -0.000177 8.848269\n6.948717 -1.435826 0.059830\nMn O\n6 12\ndirect\n0.342747 0.257096 0.679816 Mn\n0.342612 0.757065 0.679797 Mn\n0.661805 0.244651 0.317916 Mn\n0.661671 0.744659 0.317890 Mn\n0.002219 0.000867 0.998845 Mn\n0.002224 0.500864 0.998864 Mn\n0.226861 0.642443 0.448268 O\n0.227008 0.142445 0.448313 O\n0.896513 0.644183 0.787573 O\n0.896645 0.144239 0.787620 O\n0.107782 0.857520 0.210093 O\n0.444718 0.396513 0.883842 O\n0.444664 0.896538 0.883775 O\n0.777550 0.359305 0.549422 O\n0.559723 0.605215 0.113889 O\n0.559768 0.105188 0.113926 O\n0.107898 0.357520 0.210124 O\n0.777419 0.859284 0.549416 O\n",
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"formula_full": "Mn6 O12",
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"spacegroup": 12
},
{
"id": "jvasp-93460",
"created_at": "2022-09-04T14:36:05.226776Z",
"updated_at": "2022-09-04T14:36:05.226813Z",
"structure_string": "Mn2 O4\n1.0\n2.870767 0.000000 0.000000\n0.000000 4.525667 0.000002\n0.000000 0.000000 4.336739\nMn O\n2 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.828865 0.221051 O\n0.000000 0.328864 0.278946 O\n0.000000 0.671137 0.721053 O\n0.500000 0.171136 0.778948 O\n",
"nsites": 6,
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"density": 5.124354215649246,
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"volume": 56.3435006146071,
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"formula_full": "Mn2 O4",
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"spacegroup": 58
},
{
"id": "jvasp-93459",
"created_at": "2022-09-04T14:36:02.600576Z",
"updated_at": "2022-09-04T14:36:02.600600Z",
"structure_string": "Mn2 O4\n1.0\n2.848228 0.000000 -0.000001\n-0.000001 5.867008 -0.000005\n-0.000001 -0.000003 3.779488\nMn O\n2 4\ndirect\n1.000000 0.960415 1.000002 Mn\n0.500001 0.289586 0.500002 Mn\n0.000000 0.041034 0.500000 O\n0.500001 0.208967 1.000001 O\n1.000001 0.477118 0.500001 O\n0.500001 0.772883 1.000000 O\n",
"nsites": 6,
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"elements": [
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"density": 4.571498332612588,
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"volume": 63.15742321049768,
"volume_molar": 6.339048210208469,
"formula_full": "Mn2 O4",
"formula_reduced": "MnO2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.126221413793104,
"spacegroup": 59
},
{
"id": "jvasp-52389",
"created_at": "2022-09-04T14:36:04.314766Z",
"updated_at": "2022-09-04T14:36:04.314789Z",
"structure_string": "Mn6 O12\n1.0\n2.871446 -0.000053 0.000344\n-1.435655 6.949656 -0.036787\n-0.001455 -0.178923 8.846535\nMn O\n6 12\ndirect\n0.342693 0.679798 0.742974 Mn\n0.342683 0.679799 0.242975 Mn\n0.661745 0.317913 0.755293 Mn\n0.661734 0.317914 0.255293 Mn\n0.002216 0.998858 0.999136 Mn\n0.002217 0.998857 0.499134 Mn\n0.226906 0.448211 0.357558 O\n0.226918 0.448213 0.857558 O\n0.896544 0.787492 0.355905 O\n0.896554 0.787496 0.855903 O\n0.107878 0.210220 0.142361 O\n0.444759 0.883911 0.603575 O\n0.444758 0.883911 0.103575 O\n0.777520 0.549498 0.640710 O\n0.559668 0.113793 0.394686 O\n0.559673 0.113799 0.894692 O\n0.107885 0.210216 0.642364 O\n0.777510 0.549501 0.140710 O\n",
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"elements": [
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"density": 4.906987927345052,
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"volume": 176.51809572829734,
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"formula_full": "Mn6 O12",
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},
{
"id": "jvasp-8245",
"created_at": "2022-09-04T14:37:00.886459Z",
"updated_at": "2022-09-04T14:37:00.886476Z",
"structure_string": "Mn1 O2\n1.0\n2.689531 -0.043351 3.936861\n1.184434 2.415071 3.936861\n-0.070809 -0.043351 4.767331\nMn O\n1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.262342 0.262340 0.262341 O\n0.737660 0.737658 0.737660 O\n",
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"elements": [
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"formula_full": "Mn1 O2",
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"spacegroup": 166
},
{
"id": "jvasp-8264",
"created_at": "2022-09-04T14:36:51.811226Z",
"updated_at": "2022-09-04T14:36:51.811257Z",
"structure_string": "Mn1 O2\n1.0\n5.096671 -0.462368 -0.273852\n4.540790 2.360311 -0.273852\n4.540790 0.894236 2.201455\nMn O\n1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.600999 0.600999 0.600999 O\n0.399001 0.399001 0.399001 O\n",
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"elements": [
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"density": 4.154178766475137,
"density_atomic": 0.08632835462074268,
"volume": 34.75103878881494,
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"formula_full": "Mn1 O2",
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"spacegroup": 166
},
{
"id": "jvasp-107386",
"created_at": "2022-09-04T14:36:44.218444Z",
"updated_at": "2022-09-04T14:36:44.218468Z",
"structure_string": "Mn1 O2\n1.0\n2.420632 -0.228592 4.094311\n0.944546 2.240435 4.094311\n-0.382362 -0.228592 4.740954\nMn O\n1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.262029 0.262029 0.262028 O\n0.737972 0.737970 0.737969 O\n",
"nsites": 3,
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"elements": [
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"density_atomic": 0.09380304082097962,
"volume": 31.981905636997556,
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"formula_full": "Mn1 O2",
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"spacegroup": 166
},
{
"id": "jvasp-101260",
"created_at": "2022-09-04T14:36:46.985386Z",
"updated_at": "2022-09-04T14:36:46.985406Z",
"structure_string": "Mn2 O4\n1.0\n2.684107 -0.095670 8.592417\n1.231093 2.387048 8.592417\n-0.163468 -0.095670 9.000408\nMn O\n2 4\ndirect\n0.499999 0.500000 0.500001 Mn\n0.000000 0.000000 0.000000 Mn\n0.630700 0.630702 0.630702 O\n0.202622 0.202622 0.202623 O\n0.797377 0.797378 0.797379 O\n0.369298 0.369299 0.369299 O\n",
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"formula_full": "Mn2 O4",
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"spacegroup": 166
},
{
"id": "jvasp-44801",
"created_at": "2022-09-04T14:38:04.364828Z",
"updated_at": "2022-09-04T14:38:04.364849Z",
"structure_string": "Mn4 O6\n1.0\n4.963893 0.000000 0.000000\n-2.481947 1.432952 4.552724\n2.481947 -4.298858 -0.000000\nMn O\n4 6\ndirect\n0.153264 0.459792 0.153265 Mn\n0.653263 0.959791 0.653265 Mn\n0.346735 0.040208 0.346735 Mn\n0.846735 0.540208 0.846736 Mn\n0.249999 0.749999 0.560036 O\n0.060035 0.250000 0.750000 O\n0.439964 0.250000 0.060035 O\n0.560034 0.749999 0.939965 O\n0.939963 0.749999 0.250000 O\n0.749999 0.250000 0.439965 O\n",
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"formula_full": "Mn4 O6",
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"formula_anonymous": "A2B3",
"energy_above_hull": 2.996006996551724,
"spacegroup": 167
},
{
"id": "jvasp-12695",
"created_at": "2022-09-04T14:38:14.640118Z",
"updated_at": "2022-09-04T14:38:14.640147Z",
"structure_string": "Mn4 O8\n1.0\n4.955356 0.007307 2.855939\n1.643200 4.670140 2.863535\n0.004585 -0.006455 5.719473\nMn O\n4 8\ndirect\n0.500002 0.500000 0.499998 Mn\n0.000001 0.500000 0.499998 Mn\n0.500000 0.500001 -0.000001 Mn\n0.500000 -0.000000 0.500000 Mn\n0.291448 0.736179 0.736200 O\n0.736173 0.736202 0.736177 O\n0.736181 0.291448 0.736170 O\n0.736202 0.736171 0.291447 O\n0.263828 0.263800 0.263820 O\n0.708554 0.263819 0.263798 O\n0.263799 0.263827 0.708552 O\n0.263820 0.708552 0.263829 O\n",
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"formula_full": "Mn4 O8",
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"spacegroup": 227
},
{
"id": "jvasp-12240",
"created_at": "2022-09-04T14:38:04.214942Z",
"updated_at": "2022-09-04T14:38:04.214971Z",
"structure_string": "Mn4 O8\n1.0\n2.813882 -0.000024 0.577203\n1.406909 6.918874 0.288466\n0.016866 -0.000139 7.066526\nMn O\n4 8\ndirect\n0.651114 0.180711 0.517092 Mn\n0.168199 0.482906 0.180708 Mn\n0.831803 0.517092 0.819292 Mn\n0.348887 0.819290 0.482908 Mn\n0.836070 0.706539 0.621285 O\n0.457374 0.378711 0.706547 O\n0.542628 0.621288 0.293455 O\n0.163930 0.293462 0.378716 O\n0.155343 0.047374 0.641929 O\n0.797276 0.358069 0.047373 O\n0.844658 0.952626 0.358073 O\n0.202726 0.641932 0.952627 O\n",
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"formula_full": "Mn4 O8",
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]
}