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{
"id": "mp-1245560",
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"structure_string": "Zr1 Mn1 N2\n1.0\n3.160211 -0.005352 -0.033703\n1.571420 4.709221 -0.015023\n-0.053741 13.578675 2.719058\nZr Mn N\n1 1 2\ndirect\n0.999964 0.000019 0.499997 Zr\n0.000103 0.999813 0.000019 Mn\n0.001830 0.998021 0.260095 N\n0.998103 0.002046 0.739890 N\n",
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{
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"updated_at": "2021-11-28T01:35:10.017000Z",
"spacegroup": 141
},
{
"id": "mp-1176480",
"created_at": "2022-09-04T14:40:59.531366Z",
"structure_string": "Mn6 O4 F8\n1.0\n4.820589 0.000000 0.000000\n0.129978 5.788370 0.000000\n0.045877 0.497542 7.950708\nMn O F\n6 4 8\ndirect\n0.458655 0.177315 0.823925 Mn\n0.541345 0.822685 0.176075 Mn\n0.500000 0.500000 0.500000 Mn\n0.004724 0.334975 0.150498 Mn\n0.000000 0.000000 0.500000 Mn\n0.995276 0.665025 0.849502 Mn\n0.816235 0.625876 0.070773 O\n0.683785 0.777912 0.404141 O\n0.316215 0.222088 0.595859 O\n0.183765 0.374124 0.929227 O\n0.803297 0.291490 0.375462 F\n0.796648 0.963621 0.749311 F\n0.704189 0.472878 0.716933 F\n0.677474 0.138694 0.050156 F\n0.295811 0.527122 0.283067 F\n0.322526 0.861306 0.949844 F\n0.203352 0.036379 0.250689 F\n0.196703 0.708510 0.624538 F\n",
"nsites": 18,
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"elements": [
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"chemical_system": "F-Mn-O",
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"volume": 221.8514099356904,
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"formula_full": "Mn6 O4 F8",
"formula_reduced": "Mn3(OF2)2",
"formula_anonymous": "A2B3C4",
"energy": -135.41524457,
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{
"id": "mp-1203720",
"created_at": "2022-09-04T14:40:59.537135Z",
"structure_string": "Fe4 Co8 B4 O20\n1.0\n3.072349 0.000000 0.000000\n0.000000 9.417707 0.000000\n0.000000 0.000000 12.415823\nFe Co B O\n4 8 4 20\ndirect\n0.500000 0.740386 0.385233 Fe\n0.500000 0.259614 0.614767 Fe\n0.500000 0.240386 0.114767 Fe\n0.500000 0.759614 0.885233 Fe\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.499246 0.219599 Co\n0.000000 0.500754 0.780401 Co\n0.000000 0.999246 0.280401 Co\n0.000000 0.000754 0.719599 Co\n0.500000 0.728509 0.638626 B\n0.500000 0.271491 0.361374 B\n0.500000 0.228509 0.861374 B\n0.500000 0.771491 0.138626 B\n0.000000 0.608096 0.356579 O\n0.000000 0.391904 0.643421 O\n0.000000 0.108096 0.143421 O\n0.000000 0.891904 0.856579 O\n0.500000 0.875922 0.639655 O\n0.500000 0.124078 0.360345 O\n0.500000 0.375922 0.860345 O\n0.500000 0.624078 0.139655 O\n0.000000 0.381520 0.078385 O\n0.000000 0.618480 0.921615 O\n0.000000 0.881520 0.421615 O\n0.000000 0.118480 0.578385 O\n0.500000 0.655208 0.736196 O\n0.500000 0.344792 0.263804 O\n0.500000 0.155208 0.763804 O\n0.500000 0.844792 0.236196 O\n0.500000 0.652774 0.542123 O\n0.500000 0.347226 0.457877 O\n0.500000 0.152774 0.957877 O\n0.500000 0.847226 0.042123 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 4.89074890753592,
"density_atomic": 0.10021004705121317,
"volume": 359.24541559791805,
"volume_molar": 6.009517944764894,
"formula_full": "Fe4 Co8 B4 O20",
"formula_reduced": "FeCo2BO5",
"formula_anonymous": "ABC2D5",
"energy": -279.64789533,
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"updated_at": "2021-11-28T01:34:59.646000Z",
"spacegroup": 55
},
{
"id": "mp-1225622",
"created_at": "2022-09-04T14:40:59.538875Z",
"structure_string": "Er4 Al4 Fe4\n1.0\n-2.702537 -4.659522 0.000000\n-5.386440 -0.010760 0.000000\n0.000000 0.000000 -8.523462\nEr Al Fe\n4 4 4\ndirect\n0.333670 0.333641 0.565472 Er\n0.663552 0.663461 0.449361 Er\n0.663552 0.663461 0.050639 Er\n0.333670 0.333641 0.934528 Er\n0.836232 0.836212 0.750000 Al\n0.162242 0.674908 0.250000 Al\n0.674897 0.162248 0.250000 Al\n0.163261 0.163263 0.250000 Al\n0.005972 0.006034 0.512165 Fe\n0.005972 0.006034 0.987835 Fe\n0.832458 0.324579 0.750000 Fe\n0.324523 0.832517 0.750000 Fe\n",
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"density": 7.773953150086586,
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"volume": 213.67600180733112,
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"formula_full": "Er4 Al4 Fe4",
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"formula_anonymous": "ABC",
"energy": -70.88363926,
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"updated_at": "2021-11-28T01:35:22.948000Z",
"spacegroup": 38
},
{
"id": "mp-20441",
"created_at": "2022-09-04T14:40:59.538981Z",
"structure_string": "Mn2 Co2 C1\n1.0\n3.759191 0.000000 0.000000\n0.000000 3.759191 0.000000\n0.000000 0.000000 3.824369\nMn Co C\n2 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.500000 C\n",
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"formula_full": "Mn2 Co2 C1",
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{
"id": "mp-725073",
"created_at": "2022-09-04T14:40:59.527733Z",
"structure_string": "Fe2 H16 Cl4 O8\n1.0\n7.324915 0.000000 0.000000\n0.000000 5.831773 0.000000\n0.000000 3.851734 8.337772\nFe H Cl O\n2 16 4 8\ndirect\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.505519 0.916273 0.846320 H\n0.005519 0.083727 0.653680 H\n0.494481 0.083727 0.153680 H\n0.994481 0.916273 0.346320 H\n0.183004 0.101443 0.735538 H\n0.683004 0.898557 0.764462 H\n0.816996 0.898557 0.264462 H\n0.316996 0.101443 0.235538 H\n0.701739 0.404993 0.486408 H\n0.201739 0.595007 0.013592 H\n0.298261 0.595007 0.513592 H\n0.798261 0.404993 0.986408 H\n0.720963 0.394091 0.318320 H\n0.220963 0.605909 0.181680 H\n0.279037 0.605909 0.681680 H\n0.779037 0.394091 0.818320 H\n0.752762 0.674653 0.576561 Cl\n0.252762 0.325347 0.923439 Cl\n0.247238 0.325347 0.423439 Cl\n0.747238 0.674653 0.076561 Cl\n0.563101 0.979286 0.740974 O\n0.063101 0.020714 0.759026 O\n0.436899 0.020714 0.259026 O\n0.936899 0.979286 0.240974 O\n0.701693 0.286364 0.433935 O\n0.201693 0.713636 0.066065 O\n0.298307 0.713636 0.566065 O\n0.798307 0.286364 0.933935 O\n",
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"formula_full": "Fe2 H16 Cl4 O8",
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"spacegroup": 14
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{
"id": "mp-6891",
"created_at": "2022-09-04T14:40:59.530734Z",
"structure_string": "Sb4 Ru2 C12 O12 F24\n1.0\n8.449588 0.000000 0.000000\n0.000000 8.449588 0.000000\n0.000000 0.000000 12.671423\nSb Ru C O F\n4 2 12 12 24\ndirect\n0.500000 0.000000 0.750000 Sb\n0.000000 0.500000 0.750000 Sb\n0.500000 0.000000 0.250000 Sb\n0.000000 0.500000 0.250000 Sb\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.628958 0.700783 0.500000 C\n0.371042 0.299217 0.500000 C\n0.000000 0.000000 0.158684 C\n0.500000 0.500000 0.341316 C\n0.000000 0.000000 0.841316 C\n0.500000 0.500000 0.658684 C\n0.200783 0.128958 0.000000 C\n0.871042 0.200783 0.000000 C\n0.128958 0.799217 0.000000 C\n0.700783 0.371042 0.500000 C\n0.299217 0.628958 0.500000 C\n0.799217 0.871042 0.000000 C\n0.700248 0.814708 0.500000 O\n0.299752 0.185292 0.500000 O\n0.000000 0.000000 0.248360 O\n0.500000 0.500000 0.251640 O\n0.000000 0.000000 0.751640 O\n0.500000 0.500000 0.748360 O\n0.314708 0.200248 0.000000 O\n0.799752 0.314708 0.000000 O\n0.200248 0.685292 0.000000 O\n0.814708 0.299752 0.500000 O\n0.185292 0.700248 0.500000 O\n0.685292 0.799752 0.000000 O\n0.339675 0.160325 0.750000 F\n0.160325 0.660325 0.250000 F\n0.839675 0.339675 0.750000 F\n0.393048 0.880983 0.358116 F\n0.160325 0.660325 0.750000 F\n0.660325 0.839675 0.750000 F\n0.619017 0.106952 0.141884 F\n0.893048 0.619017 0.141884 F\n0.106952 0.380983 0.141884 F\n0.119017 0.393048 0.358116 F\n0.880983 0.606952 0.358116 F\n0.380983 0.893048 0.141884 F\n0.606952 0.119017 0.358116 F\n0.839675 0.339675 0.250000 F\n0.380983 0.893048 0.858116 F\n0.106952 0.380983 0.858116 F\n0.893048 0.619017 0.858116 F\n0.880983 0.606952 0.641884 F\n0.119017 0.393048 0.641884 F\n0.619017 0.106952 0.858116 F\n0.393048 0.880983 0.641884 F\n0.606952 0.119017 0.641884 F\n0.339675 0.160325 0.250000 F\n0.660325 0.839675 0.250000 F\n",
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"volume": 904.6830543243337,
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"formula_full": "Sb4 Ru2 C12 O12 F24",
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{
"id": "mp-759973",
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"structure_string": "Li8 Mn4 O8 F4\n1.0\n2.596186 4.473066 -0.001418\n-2.596187 4.473067 0.001415\n1.658935 -0.000003 9.706292\nLi Mn O F\n8 4 8 4\ndirect\n0.249986 0.749997 0.750008 Li\n0.750000 0.249984 0.249992 Li\n0.986669 0.986666 0.499999 Li\n0.513312 0.513310 0.999999 Li\n0.609720 0.082731 0.754880 Li\n0.890264 0.417243 0.745125 Li\n0.082734 0.609716 0.245119 Li\n0.417247 0.890261 0.254874 Li\n0.835630 0.835643 0.000002 Mn\n0.158757 0.158758 0.999999 Mn\n0.664355 0.664366 0.500003 Mn\n0.341368 0.341372 0.500000 Mn\n0.529206 0.829922 0.894491 O\n0.670078 0.970780 0.394493 O\n0.970778 0.670080 0.605508 O\n0.829921 0.529206 0.105509 O\n0.619048 0.398500 0.617575 O\n0.101497 0.880949 0.117552 O\n0.880951 0.101495 0.882447 O\n0.398500 0.619049 0.382425 O\n0.226037 0.442462 0.866117 F\n0.057503 0.273973 0.366119 F\n0.273974 0.057500 0.633880 F\n0.442464 0.226036 0.133883 F\n",
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{
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"created_at": "2022-09-04T14:40:59.559000Z",
"structure_string": "Y3 Mg3\n1.0\n1.724039 -8.866022 0.000000\n1.724039 8.866022 0.000000\n0.000000 0.000000 5.561540\nY Mg\n3 3\ndirect\n0.999389 0.000611 0.000000 Y\n0.667798 0.332202 0.000000 Y\n0.444483 0.555517 0.500000 Y\n0.333579 0.666421 0.000000 Mg\n0.111308 0.888692 0.500000 Mg\n0.776777 0.223223 0.500000 Mg\n",
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},
{
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"created_at": "2022-09-04T14:40:59.614095Z",
"structure_string": "Li4 Cr8 S16\n1.0\n5.777618 0.000000 0.000000\n0.000000 6.871307 0.000000\n0.000000 0.000000 11.903974\nLi Cr S\n4 8 16\ndirect\n0.910048 0.250000 0.092004 Li\n0.089952 0.750000 0.907996 Li\n0.410048 0.750000 0.407996 Li\n0.589952 0.250000 0.592004 Li\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.013761 0.750000 0.241043 Cr\n0.986239 0.250000 0.758957 Cr\n0.513761 0.250000 0.258957 Cr\n0.486239 0.750000 0.741043 Cr\n0.718229 0.989423 0.171946 S\n0.281771 0.010577 0.828054 S\n0.218229 0.010577 0.328054 S\n0.781771 0.989423 0.671946 S\n0.781771 0.510577 0.671946 S\n0.218229 0.489423 0.328054 S\n0.281771 0.489423 0.828054 S\n0.718229 0.510577 0.171946 S\n0.261778 0.750000 0.082674 S\n0.738222 0.250000 0.917326 S\n0.761778 0.250000 0.417326 S\n0.238222 0.750000 0.582674 S\n0.302693 0.250000 0.088531 S\n0.697307 0.750000 0.911469 S\n0.802693 0.750000 0.411469 S\n0.197307 0.250000 0.588531 S\n",
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"elements": [
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"formula_full": "Li4 Cr8 S16",
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{
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"chemical_system": "Ga-N-O",
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"volume": 722.8801188365042,
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"formula_full": "Ga22 N2 O34",
"formula_reduced": "Ga11NO17",
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}
]
}