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{
"id": "mp-770328",
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"structure_string": "Li8 Cr6 Fe2 O16\n1.0\n5.146163 0.000000 0.000000\n-1.722871 5.699528 0.000000\n-2.562490 -2.327606 10.154660\nLi Cr Fe O\n8 6 2 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.749731 0.624576 0.749826 Li\n0.250269 0.375424 0.250174 Li\n0.499540 0.749768 0.499578 Li\n0.000000 0.500000 0.000000 Li\n0.751057 0.125641 0.749771 Li\n0.248943 0.874359 0.250229 Li\n0.500460 0.250232 0.500422 Li\n0.874631 0.562023 0.374645 Cr\n0.375087 0.312695 0.875142 Cr\n0.124538 0.937442 0.624611 Cr\n0.624913 0.687305 0.124858 Cr\n0.875462 0.062558 0.375389 Cr\n0.125369 0.437977 0.625355 Cr\n0.375105 0.812959 0.875040 Fe\n0.624895 0.187041 0.124960 Fe\n0.163221 0.400469 0.439419 O\n0.584282 0.224200 0.311819 O\n0.667920 0.152983 0.938435 O\n0.083998 0.975109 0.809973 O\n0.836779 0.599531 0.560581 O\n0.415718 0.775800 0.688181 O\n0.916788 0.528734 0.190123 O\n0.333415 0.350254 0.060132 O\n0.162786 0.900885 0.439342 O\n0.586412 0.723943 0.309984 O\n0.666585 0.649746 0.939868 O\n0.083212 0.471266 0.809877 O\n0.413588 0.276057 0.690016 O\n0.916002 0.024891 0.190027 O\n0.837214 0.099115 0.560658 O\n0.332080 0.847017 0.061565 O\n",
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"formula_full": "Li8 Cr6 Fe2 O16",
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{
"id": "mp-616175",
"created_at": "2022-09-04T14:43:03.525536Z",
"structure_string": "Eu4 S4 O16\n1.0\n5.428381 0.000000 0.000000\n0.000000 6.975253 0.000000\n0.000000 0.000000 8.442493\nEu S O\n4 4 16\ndirect\n0.250000 0.340959 0.688849 Eu\n0.750000 0.840959 0.811151 Eu\n0.750000 0.659041 0.311151 Eu\n0.250000 0.159041 0.188849 Eu\n0.750000 0.186545 0.442658 S\n0.250000 0.686545 0.057342 S\n0.250000 0.813455 0.557342 S\n0.750000 0.313455 0.942658 S\n0.525279 0.311305 0.424764 O\n0.250000 0.899216 0.397900 O\n0.974721 0.188695 0.924764 O\n0.025279 0.811305 0.075236 O\n0.474721 0.811305 0.075236 O\n0.974721 0.311305 0.424764 O\n0.250000 0.600784 0.897900 O\n0.750000 0.399216 0.102100 O\n0.250000 0.958795 0.686299 O\n0.750000 0.041205 0.313701 O\n0.025279 0.688695 0.575236 O\n0.250000 0.541205 0.186299 O\n0.474721 0.688695 0.575236 O\n0.750000 0.458795 0.813701 O\n0.750000 0.100784 0.602100 O\n0.525279 0.188695 0.924764 O\n",
"nsites": 24,
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"elements": [
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"density": 5.153548329607258,
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"volume": 319.66934819633946,
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"formula_full": "Eu4 S4 O16",
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"updated_at": "2021-11-28T01:35:54.459000Z",
"spacegroup": 62
},
{
"id": "mp-6915",
"created_at": "2022-09-04T14:43:03.526733Z",
"structure_string": "As2 Pd1 O6\n1.0\n2.463969 -4.267720 0.000000\n2.463969 4.267720 0.000000\n0.000000 0.000000 4.738544\nAs Pd O\n2 1 6\ndirect\n0.333333 0.666667 0.500000 As\n0.666667 0.333333 0.500000 As\n0.000000 0.000000 0.000000 Pd\n0.372746 0.372746 0.718941 O\n0.627254 0.000000 0.718941 O\n0.000000 0.627254 0.718941 O\n0.372746 0.000000 0.281059 O\n0.000000 0.372746 0.281059 O\n0.627254 0.627254 0.281059 O\n",
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],
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"density": 5.869564293176505,
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"formula_full": "As2 Pd1 O6",
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"formula_anonymous": "AB2C6",
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},
{
"id": "mp-1016260",
"created_at": "2022-09-04T14:43:03.804877Z",
"structure_string": "Mg3 Fe1\n1.0\n2.933391 0.000000 0.000000\n0.000000 4.669568 0.000000\n0.000000 0.000000 5.148822\nMg Fe\n3 1\ndirect\n0.500000 0.000000 0.663173 Mg\n0.500000 0.500000 0.320174 Mg\n0.000000 0.500000 0.857841 Mg\n0.000000 0.000000 0.158813 Fe\n",
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"density": 3.031625337107046,
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"volume": 70.52685818342148,
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"formula_full": "Mg3 Fe1",
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"updated_at": "2021-11-28T01:36:01.488000Z",
"spacegroup": 25
},
{
"id": "mp-1175695",
"created_at": "2022-09-04T14:43:03.413379Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n-5.069367 0.000000 0.000000\n-0.070713 -5.755876 0.000000\n1.026241 1.309235 9.633648\nLi Mn Co O\n9 2 5 16\ndirect\n0.383618 0.315918 0.735633 Li\n0.624307 0.195121 0.263542 Li\n0.865603 0.059347 0.739778 Li\n0.867547 0.557410 0.738071 Li\n0.132453 0.442590 0.261929 Li\n0.375693 0.804879 0.736458 Li\n0.616382 0.684082 0.264367 Li\n0.134397 0.940653 0.260222 Li\n0.500000 0.500000 0.500000 Li\n0.246163 0.127947 0.000441 Mn\n0.753837 0.872053 0.999559 Mn\n0.500000 0.000000 0.500000 Co\n0.008286 0.744210 0.503857 Co\n0.249503 0.624310 0.998684 Co\n0.750497 0.375690 0.001316 Co\n0.991714 0.255790 0.496143 Co\n0.058671 0.352419 0.894314 O\n0.319478 0.203379 0.386268 O\n0.579714 0.100977 0.891152 O\n0.559894 0.595275 0.892658 O\n0.833837 0.460258 0.377464 O\n0.074855 0.847225 0.886103 O\n0.314000 0.741731 0.388377 O\n0.796906 0.962217 0.387995 O\n0.686000 0.258269 0.611623 O\n0.925145 0.152775 0.113897 O\n0.203094 0.037783 0.612005 O\n0.166163 0.539742 0.622536 O\n0.440106 0.404725 0.107342 O\n0.680522 0.796621 0.613732 O\n0.941329 0.647581 0.105686 O\n0.420286 0.899023 0.108848 O\n",
"nsites": 32,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.2710272109500185,
"density_atomic": 0.11383977845973413,
"volume": 281.0968225075966,
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"formula_full": "Li9 Mn2 Co5 O16",
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"formula_anonymous": "A2B5C9D16",
"energy": -203.85969553,
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"updated_at": "2021-11-28T01:36:10.221000Z",
"spacegroup": 2
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{
"id": "mp-566287",
"created_at": "2022-09-04T14:43:03.428362Z",
"structure_string": "Ba8 Eu8 Zn4 Pt4 O32\n1.0\n5.852604 0.000000 0.000000\n0.000000 10.536130 0.000000\n0.000000 0.000000 13.617987\nBa Eu Zn Pt O\n8 8 4 4 32\ndirect\n0.250000 0.398879 0.082619 Ba\n0.750000 0.177211 0.215205 Ba\n0.250000 0.101121 0.582619 Ba\n0.250000 0.822789 0.784795 Ba\n0.750000 0.322789 0.715205 Ba\n0.750000 0.601121 0.917381 Ba\n0.250000 0.677211 0.284795 Ba\n0.750000 0.898879 0.417381 Ba\n0.250000 0.190410 0.860033 Eu\n0.250000 0.309590 0.360033 Eu\n0.750000 0.809590 0.139967 Eu\n0.750000 0.987102 0.918333 Eu\n0.250000 0.487102 0.581667 Eu\n0.750000 0.690410 0.639967 Eu\n0.750000 0.512898 0.418333 Eu\n0.250000 0.012898 0.081667 Eu\n0.750000 0.278419 0.973893 Zn\n0.250000 0.721581 0.026107 Zn\n0.750000 0.221581 0.473893 Zn\n0.250000 0.778419 0.526107 Zn\n0.750000 0.527907 0.192186 Pt\n0.750000 0.972093 0.692186 Pt\n0.250000 0.472093 0.807814 Pt\n0.250000 0.027907 0.307814 Pt\n0.489451 0.559271 0.723202 O\n0.750000 0.822064 0.789492 O\n0.505831 0.357317 0.494774 O\n0.994858 0.623628 0.111573 O\n0.005831 0.857317 0.005226 O\n0.989451 0.440729 0.276798 O\n0.505142 0.623628 0.111573 O\n0.994169 0.357317 0.494774 O\n0.494858 0.376372 0.888427 O\n0.989451 0.059271 0.776798 O\n0.250000 0.620673 0.903598 O\n0.505142 0.876372 0.611573 O\n0.750000 0.379327 0.096402 O\n0.510549 0.440729 0.276798 O\n0.494169 0.857317 0.005226 O\n0.750000 0.677936 0.289492 O\n0.510549 0.059271 0.776798 O\n0.010549 0.559271 0.723202 O\n0.489451 0.940729 0.223202 O\n0.005831 0.642683 0.505226 O\n0.994858 0.876372 0.611573 O\n0.750000 0.120673 0.596402 O\n0.005142 0.376372 0.888427 O\n0.494169 0.642683 0.505226 O\n0.994169 0.142683 0.994774 O\n0.250000 0.177936 0.210508 O\n0.505831 0.142683 0.994774 O\n0.250000 0.322064 0.710508 O\n0.010549 0.940729 0.223202 O\n0.494858 0.123628 0.388427 O\n0.250000 0.879327 0.403598 O\n0.005142 0.123628 0.388427 O\n",
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"formula_full": "Ba8 Eu8 Zn4 Pt4 O32",
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{
"id": "mp-1031846",
"created_at": "2022-09-04T14:43:02.841036Z",
"structure_string": "Mg6 Mn1 V1 O8\n1.0\n8.617171 0.000000 0.000000\n0.000000 4.327732 0.000000\n0.000000 0.000000 4.327732\nMg Mn V O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.253353 0.000000 0.500000 Mg\n0.746647 0.000000 0.500000 Mg\n0.253353 0.500000 0.000000 Mg\n0.746647 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 V\n0.257498 0.000000 0.000000 O\n0.742502 0.000000 0.000000 O\n0.254994 0.500000 0.500000 O\n0.745006 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"density": 3.906696677321272,
"density_atomic": 0.09913672184668988,
"volume": 161.39327286556056,
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"formula_full": "Mg6 Mn1 V1 O8",
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{
"id": "mp-1174732",
"created_at": "2022-09-04T14:43:04.536398Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.970050 0.000000 0.000000\n1.475932 6.300942 0.000000\n0.713989 1.299102 13.523727\nLi Mn Co O\n8 2 4 14\ndirect\n0.151944 0.931242 0.784606 Li\n0.994387 0.502917 0.500817 Li\n0.848294 0.077271 0.216435 Li\n0.559954 0.222801 0.642828 Li\n0.429465 0.778926 0.357351 Li\n0.298969 0.356073 0.064768 Li\n0.722689 0.627600 0.926869 Li\n0.406384 0.293957 0.862451 Li\n0.998170 0.012558 0.996140 Mn\n0.706619 0.141139 0.428086 Mn\n0.855622 0.562180 0.720998 Co\n0.591206 0.709084 0.141030 Co\n0.279268 0.853105 0.573854 Co\n0.152723 0.426291 0.284341 Co\n0.544037 0.967773 0.907004 O\n0.450032 0.553229 0.610664 O\n0.304838 0.120077 0.321760 O\n0.988304 0.284363 0.743396 O\n0.832507 0.833985 0.467427 O\n0.750661 0.399065 0.186143 O\n0.153545 0.692985 0.042139 O\n0.731019 0.868462 0.678408 O\n0.539446 0.450873 0.389062 O\n0.466346 0.027642 0.094118 O\n0.107260 0.161507 0.535764 O\n0.014143 0.734669 0.243194 O\n0.860977 0.301877 0.967612 O\n0.261189 0.608350 0.812734 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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{
"id": "mp-1045389",
"created_at": "2022-09-04T14:43:04.542123Z",
"structure_string": "Li2 V4 S8\n1.0\n-3.507204 3.507204 5.101164\n3.507204 -3.507204 5.101164\n3.507204 3.507204 -5.101164\nLi V S\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.375000 0.125000 0.250000 V\n0.875000 0.125000 0.250000 V\n0.875000 0.625000 0.750000 V\n0.875000 0.125000 0.750000 V\n0.651988 0.887338 0.764650 S\n0.112662 0.877312 0.764650 S\n0.112662 0.348012 0.235350 S\n0.098012 0.362662 0.735350 S\n0.627312 0.362662 0.264650 S\n0.637338 0.372688 0.735350 S\n0.122688 0.887338 0.235350 S\n0.637338 0.901988 0.264650 S\n",
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{
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"structure_string": "U2 Br2 N2\n1.0\n3.840053 0.000000 0.000000\n0.000000 3.840053 0.000000\n0.000000 0.000000 8.705434\nU Br N\n2 2 2\ndirect\n0.500000 0.000000 0.133855 U\n0.000000 0.500000 0.866145 U\n0.500000 0.000000 0.662537 Br\n0.000000 0.500000 0.337463 Br\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 N\n",
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"formula_full": "U2 Br2 N2",
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},
{
"id": "mp-1225118",
"created_at": "2022-09-04T14:43:02.886737Z",
"structure_string": "Er1 Fe10 Si2\n1.0\n0.000000 0.000000 4.747662\n-4.139154 4.165113 2.373831\n-4.139154 -4.165113 -2.373831\nEr Fe Si\n1 10 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.638982 0.361018 0.638982 Fe\n0.361018 0.638982 0.361018 Fe\n0.000000 0.354474 0.354474 Fe\n0.000000 0.645526 0.645526 Fe\n0.500000 0.791106 0.791106 Fe\n0.500000 0.208894 0.208894 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.733441 0.766559 0.233441 Si\n0.266559 0.233441 0.766559 Si\n",
"nsites": 13,
"nelements": 3,
"elements": [
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],
"chemical_system": "Er-Fe-Si",
"density": 7.931239055159393,
"density_atomic": 0.07941365607286374,
"volume": 163.69980483044654,
"volume_molar": 7.583255900565208,
"formula_full": "Er1 Fe10 Si2",
"formula_reduced": "Er(Fe5Si)2",
"formula_anonymous": "AB2C10",
"energy": -103.29192681,
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},
{
"id": "mp-1176227",
"created_at": "2022-09-04T14:43:05.347919Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.026042 0.000000 0.000000\n-0.122791 5.059507 0.000000\n-0.820974 -0.683869 19.098035\nLi Mn Co O\n9 2 5 16\ndirect\n0.000360 0.624648 0.874098 Li\n0.504237 0.748499 0.749021 Li\n0.007281 0.871029 0.624892 Li\n0.500243 0.999751 0.500082 Li\n0.992522 0.129252 0.374890 Li\n0.497594 0.250946 0.250711 Li\n0.999866 0.374921 0.125755 Li\n0.500209 0.500182 0.000608 Li\n0.999538 0.500332 0.499922 Li\n0.991217 0.998672 0.001062 Mn\n0.508707 0.126456 0.873256 Mn\n0.005073 0.256801 0.746924 Co\n0.501406 0.374020 0.618937 Co\n0.498964 0.625147 0.380482 Co\n0.000556 0.747019 0.252181 Co\n0.494202 0.871857 0.127507 Co\n0.531492 0.831032 0.936376 O\n0.041492 0.959062 0.809152 O\n0.492558 0.097626 0.684896 O\n0.025735 0.198325 0.566877 O\n0.500398 0.345145 0.429680 O\n0.036171 0.460083 0.313202 O\n0.497268 0.581173 0.188317 O\n0.983544 0.707393 0.064279 O\n0.511378 0.419272 0.810856 O\n0.964574 0.541930 0.686187 O\n0.498744 0.655441 0.569718 O\n0.972304 0.801417 0.432596 O\n0.510972 0.903295 0.314559 O\n0.005006 0.039613 0.190136 O\n0.457409 0.166200 0.064989 O\n0.968988 0.293465 0.937846 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.105976290080551,
"density_atomic": 0.10944051820258022,
"volume": 292.3962763111766,
"volume_molar": 5.502661042642997,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.13660945,
"energy_per_atom": -6.4730190453125,
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"updated_at": "2021-11-28T01:35:55.396000Z",
"spacegroup": 1
}
]
}