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{
"id": "mp-780468",
"created_at": "2022-09-04T14:44:53.455285Z",
"structure_string": "Li1 Mn2 P4 H11 O18\n1.0\n5.440446 0.000000 0.000000\n2.472919 5.655468 0.000000\n1.331813 2.781609 11.571961\nLi Mn P H O\n1 2 4 11 18\ndirect\n0.470241 0.989205 0.538618 Li\n0.005660 0.295501 0.905769 Mn\n0.993259 0.702997 0.101204 Mn\n0.141091 0.634357 0.637708 P\n0.498940 0.210318 0.096443 P\n0.496232 0.787074 0.911420 P\n0.836859 0.384537 0.368878 P\n0.986974 0.503407 0.499017 H\n0.007063 0.929262 0.295496 H\n0.252994 0.679519 0.305434 H\n0.472345 0.491242 0.513929 H\n0.360581 0.581455 0.817315 H\n0.633596 0.077912 0.805039 H\n0.366788 0.923327 0.206750 H\n0.634688 0.419212 0.186142 H\n0.749332 0.319420 0.699126 H\n0.979400 0.016936 0.484501 H\n0.983376 0.062834 0.706561 H\n0.066141 0.387957 0.436746 O\n0.239739 0.316939 0.030471 O\n0.124554 0.560976 0.770521 O\n0.132872 0.820486 0.248406 O\n0.169096 0.885304 0.595733 O\n0.467163 0.037987 0.824184 O\n0.463047 0.406373 0.167717 O\n0.407307 0.432973 0.599853 O\n0.764781 0.146474 0.031363 O\n0.227843 0.852702 0.974075 O\n0.560959 0.556680 0.400388 O\n0.533667 0.595484 0.837883 O\n0.853985 0.107186 0.414382 O\n0.533704 0.961335 0.186840 O\n0.863369 0.173962 0.754921 O\n0.889725 0.426178 0.238490 O\n0.752818 0.676148 0.980816 O\n0.895512 0.646542 0.578334 O\n",
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{
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"structure_string": "Tm2 Co1 Ru1\n1.0\n0.000000 3.327527 3.327527\n3.327527 0.000000 3.327527\n3.327527 3.327527 0.000000\nTm Co Ru\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Tm\n0.250000 0.250000 0.250000 Tm\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Ru\n",
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"formula_full": "Tm2 Co1 Ru1",
"formula_reduced": "Tm2CoRu",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:36:43.707000Z",
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{
"id": "mp-1003486",
"created_at": "2022-09-04T14:44:53.201812Z",
"structure_string": "Ca4 Mn4 O8\n1.0\n0.000000 4.668484 4.668484\n4.668484 0.000000 4.668484\n4.668484 4.668484 0.000000\nCa Mn O\n4 4 8\ndirect\n0.125000 0.125000 0.125000 Ca\n0.125000 0.125000 0.625000 Ca\n0.125000 0.625000 0.125000 Ca\n0.625000 0.125000 0.125000 Ca\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.625000 Mn\n0.378984 0.378984 0.378984 O\n0.863049 0.378984 0.378984 O\n0.378984 0.863049 0.378984 O\n0.378984 0.378984 0.863049 O\n0.386951 0.871016 0.871016 O\n0.871016 0.871016 0.871016 O\n0.871016 0.871016 0.386951 O\n0.871016 0.386951 0.871016 O\n",
"nsites": 16,
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"elements": [
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"Mn",
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],
"chemical_system": "Ca-Mn-O",
"density": 4.145777131013368,
"density_atomic": 0.07862530856508729,
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"formula_full": "Ca4 Mn4 O8",
"formula_reduced": "CaMnO2",
"formula_anonymous": "ABC2",
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},
{
"id": "mp-1112237",
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"structure_string": "K2 Ce1 Cu1 Cl6\n1.0\n0.000000 5.273377 5.273377\n5.273377 0.000000 5.273377\n5.273377 5.273377 0.000000\nK Ce Cu Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Cu\n0.240430 0.240430 0.759570 Cl\n0.240430 0.759570 0.759570 Cl\n0.759570 0.759570 0.240430 Cl\n0.240430 0.759570 0.240430 Cl\n0.759570 0.240430 0.759570 Cl\n0.759570 0.240430 0.240430 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.03409600863230526,
"volume": 293.2894611753825,
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"formula_full": "K2 Ce1 Cu1 Cl6",
"formula_reduced": "K2CeCuCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "mp-1187996",
"created_at": "2022-09-04T14:44:53.490508Z",
"structure_string": "Yb6 Zr2\n1.0\n3.642172 -6.308428 0.000000\n3.642172 6.308428 0.000000\n0.000000 0.000000 5.804877\nYb Zr\n6 2\ndirect\n0.173923 0.347845 0.250000 Yb\n0.652155 0.826077 0.250000 Yb\n0.173923 0.826077 0.250000 Yb\n0.826077 0.652155 0.750000 Yb\n0.347845 0.173923 0.750000 Yb\n0.826077 0.173923 0.750000 Yb\n0.333333 0.666667 0.750000 Zr\n0.666667 0.333333 0.250000 Zr\n",
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"elements": [
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],
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"density": 7.598872422152114,
"density_atomic": 0.02999061470862095,
"volume": 266.7501175859647,
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"formula_full": "Yb6 Zr2",
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},
{
"id": "mp-1176426",
"created_at": "2022-09-04T14:44:52.368394Z",
"structure_string": "Mn8 O8 F8\n1.0\n5.736070 0.000000 0.000000\n-0.337211 6.908185 0.000000\n-0.249697 -0.695339 6.912219\nMn O F\n8 8 8\ndirect\n0.343081 0.868900 0.628057 Mn\n0.658189 0.624705 0.873617 Mn\n0.149321 0.867388 0.109725 Mn\n0.151536 0.388559 0.636403 Mn\n0.894099 0.128145 0.857759 Mn\n0.796246 0.631905 0.356587 Mn\n0.642452 0.119884 0.380295 Mn\n0.352904 0.342979 0.128548 Mn\n0.114034 0.929498 0.839629 O\n0.385231 0.601191 0.691221 O\n0.591725 0.853859 0.440871 O\n0.125523 0.328033 0.905703 O\n0.895618 0.183308 0.599079 O\n0.881169 0.680481 0.084459 O\n0.600751 0.386675 0.322508 O\n0.382605 0.077961 0.177434 O\n0.638302 0.923635 0.839333 F\n0.646141 0.326351 0.909132 F\n0.877548 0.594855 0.651079 F\n0.097852 0.832298 0.390190 F\n0.111569 0.432037 0.360968 F\n0.375612 0.150589 0.593854 F\n0.397734 0.630815 0.085300 F\n0.890755 0.095947 0.138246 F\n",
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],
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"density": 4.361903245425894,
"density_atomic": 0.08762244153005014,
"volume": 273.9024339075189,
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"formula_full": "Mn8 O8 F8",
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"updated_at": "2021-11-28T01:36:40.291000Z",
"spacegroup": 1
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{
"id": "mp-1225198",
"created_at": "2022-09-04T14:44:52.481304Z",
"structure_string": "Fe1 B4 Mo2\n1.0\n-3.130741 0.000000 0.000000\n0.000000 0.000000 -3.034291\n-1.565370 -6.698798 -1.517146\nFe B Mo\n1 4 2\ndirect\n0.824130 0.824130 0.351740 Fe\n0.357367 0.357367 0.285265 B\n0.640945 0.640945 0.718111 B\n0.427436 0.927436 0.145127 B\n0.564831 0.064831 0.870338 B\n0.997463 0.497463 0.005075 Mo\n0.187828 0.187828 0.624345 Mo\n",
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"density": 7.592670746156996,
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{
"id": "mp-1233890",
"created_at": "2022-09-04T14:44:52.492882Z",
"structure_string": "Rb2 Pr2 Mg1 W4 O16\n1.0\n4.926136 5.819467 -3.528929\n4.201897 -5.285047 -3.577122\n0.168617 -0.034966 -7.548515\nRb Pr Mg W O\n2 2 1 4 16\ndirect\n0.790688 0.202164 0.750009 Rb\n0.199340 0.790553 0.261455 Rb\n0.160144 0.743211 0.798645 Pr\n0.837912 0.260594 0.212840 Pr\n0.528593 0.921729 0.444498 Mg\n0.313168 0.314401 0.697485 W\n0.682059 0.664521 0.297458 W\n0.675540 0.684957 0.797641 W\n0.324552 0.311171 0.193962 W\n0.379773 0.255549 0.931725 O\n0.631801 0.750175 0.048376 O\n0.723349 0.613389 0.574975 O\n0.282688 0.389946 0.428888 O\n0.658552 0.954646 0.599223 O\n0.327879 0.030032 0.415311 O\n0.098394 0.392097 0.842260 O\n0.917741 0.599755 0.157293 O\n0.421028 0.646314 0.526802 O\n0.582541 0.358535 0.478559 O\n0.394690 0.618560 0.940860 O\n0.613229 0.390650 0.048182 O\n0.227736 0.042539 0.820931 O\n0.756951 0.964218 0.190205 O\n0.916462 0.736992 0.719711 O\n0.080190 0.246636 0.289372 O\n",
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],
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{
"id": "mp-776258",
"created_at": "2022-09-04T14:44:52.395300Z",
"structure_string": "Mg8 Cu22 O30\n1.0\n4.034430 0.000000 0.000000\n0.000000 9.563792 0.000000\n0.000000 0.000000 16.286403\nMg Cu O\n8 22 30\ndirect\n0.000000 0.500000 0.280674 Mg\n0.000000 0.500000 0.480798 Mg\n0.000000 0.500000 0.680464 Mg\n0.000000 0.500000 0.880428 Mg\n0.000000 0.500000 0.080563 Mg\n0.500000 0.000000 0.118732 Mg\n0.500000 0.000000 0.319251 Mg\n0.500000 0.000000 0.520357 Mg\n0.000000 0.835693 0.030719 Cu\n0.000000 0.836737 0.229792 Cu\n0.000000 0.164307 0.030719 Cu\n0.000000 0.836708 0.430131 Cu\n0.000000 0.163263 0.229792 Cu\n0.000000 0.836391 0.630883 Cu\n0.000000 0.163292 0.430131 Cu\n0.000000 0.835882 0.831562 Cu\n0.000000 0.163609 0.630883 Cu\n0.000000 0.164118 0.831562 Cu\n0.500000 0.336403 0.169723 Cu\n0.500000 0.663597 0.169723 Cu\n0.500000 0.000000 0.921209 Cu\n0.500000 0.000000 0.721693 Cu\n0.500000 0.336715 0.370106 Cu\n0.500000 0.336663 0.568290 Cu\n0.500000 0.663337 0.568290 Cu\n0.500000 0.663285 0.370106 Cu\n0.500000 0.337009 0.768677 Cu\n0.500000 0.337187 0.969659 Cu\n0.500000 0.662991 0.768677 Cu\n0.500000 0.662813 0.969659 Cu\n0.000000 0.000000 0.096680 O\n0.000000 0.000000 0.296657 O\n0.000000 0.000000 0.496666 O\n0.000000 0.000000 0.696073 O\n0.000000 0.348862 0.182221 O\n0.000000 0.348576 0.382326 O\n0.000000 0.000000 0.896289 O\n0.000000 0.348237 0.582566 O\n0.000000 0.348167 0.782862 O\n0.000000 0.348954 0.982226 O\n0.000000 0.651424 0.382326 O\n0.000000 0.651763 0.582566 O\n0.000000 0.651138 0.182221 O\n0.000000 0.651833 0.782862 O\n0.000000 0.651046 0.982226 O\n0.500000 0.846255 0.019126 O\n0.500000 0.848969 0.217667 O\n0.500000 0.848846 0.417752 O\n0.500000 0.846330 0.616917 O\n0.500000 0.153745 0.019126 O\n0.500000 0.151031 0.217667 O\n0.500000 0.500000 0.102988 O\n0.500000 0.845407 0.817888 O\n0.500000 0.151154 0.417752 O\n0.500000 0.153670 0.616917 O\n0.500000 0.500000 0.303155 O\n0.500000 0.500000 0.501401 O\n0.500000 0.154593 0.817888 O\n0.500000 0.500000 0.701402 O\n0.500000 0.500000 0.902339 O\n",
"nsites": 60,
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"density": 5.47636419452213,
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"volume": 628.4018917865997,
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"formula_full": "Mg8 Cu22 O30",
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{
"id": "mp-780689",
"created_at": "2022-09-04T14:44:52.453646Z",
"structure_string": "Li3 Co8 O4 F12\n1.0\n3.040943 5.310770 0.000000\n-3.040943 5.310770 0.000000\n0.000000 3.599996 9.698519\nLi Co O F\n3 8 4 12\ndirect\n0.999652 0.999652 0.004941 Li\n0.815248 0.815248 0.564953 Li\n0.193160 0.193160 0.433626 Li\n0.006128 0.477854 0.009582 Co\n0.477854 0.006128 0.009582 Co\n0.260544 0.746535 0.739596 Co\n0.250689 0.250689 0.734514 Co\n0.746535 0.260544 0.739596 Co\n0.259426 0.757870 0.244840 Co\n0.757870 0.259426 0.244840 Co\n0.742823 0.742823 0.263300 Co\n0.356041 0.356041 0.856719 O\n0.125017 0.125017 0.649953 O\n0.117548 0.117548 0.120953 O\n0.642286 0.642286 0.129285 O\n0.349995 0.895861 0.872735 F\n0.895861 0.349995 0.872735 F\n0.880501 0.880501 0.883081 F\n0.124190 0.616871 0.635802 F\n0.624473 0.624473 0.638812 F\n0.616871 0.124190 0.635802 F\n0.387426 0.387426 0.349093 F\n0.373842 0.874959 0.369354 F\n0.878660 0.878660 0.368089 F\n0.874959 0.373842 0.369354 F\n0.101093 0.652638 0.124562 F\n0.652638 0.101093 0.124562 F\n",
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{
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{
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}