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{
"id": "mp-1246138",
"created_at": "2022-09-04T14:40:36.852982Z",
"structure_string": "Fe3 Ge8 N8\n1.0\n10.273975 -1.316899 -1.219630\n0.831251 2.940302 0.000000\n1.182048 -0.334176 7.770897\nFe Ge N\n3 8 8\ndirect\n0.000000 0.500000 0.500000 Fe\n0.365145 0.817427 0.728376 Fe\n0.634855 0.182573 0.271624 Fe\n0.043493 0.978254 0.738437 Ge\n0.956507 0.021746 0.261563 Ge\n0.772902 0.613549 0.554578 Ge\n0.227098 0.386451 0.445422 Ge\n0.807011 0.596494 0.967502 Ge\n0.192989 0.403506 0.032498 Ge\n0.562009 0.218995 0.740415 Ge\n0.437991 0.781005 0.259585 Ge\n0.203960 0.898020 0.890148 N\n0.796040 0.101980 0.109852 N\n0.338239 0.830881 0.487452 N\n0.661761 0.169119 0.512548 N\n0.685766 0.657117 0.795899 N\n0.314234 0.342883 0.204101 N\n0.963113 0.518444 0.839483 N\n0.036887 0.481556 0.160517 N\n",
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"formula_full": "Fe3 Ge8 N8",
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{
"id": "mp-743867",
"created_at": "2022-09-04T14:40:38.143559Z",
"structure_string": "Ti2 Mn2 O6\n1.0\n3.271871 0.000000 0.000000\n-0.239231 5.952229 0.000000\n-1.629984 -1.201934 5.831567\nTi Mn O\n2 2 6\ndirect\n0.877921 0.573433 0.742940 Ti\n0.122079 0.426567 0.257060 Ti\n0.639148 0.886198 0.219532 Mn\n0.360852 0.113802 0.780468 Mn\n0.417857 0.781538 0.793108 O\n0.277163 0.367020 0.577317 O\n0.065623 0.691067 0.102912 O\n0.582143 0.218462 0.206892 O\n0.722837 0.632980 0.422683 O\n0.934377 0.308933 0.897088 O\n",
"nsites": 10,
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"elements": [
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"density": 4.409899644458129,
"density_atomic": 0.08805193948438692,
"volume": 113.56933258435684,
"volume_molar": 6.839305068422515,
"formula_full": "Ti2 Mn2 O6",
"formula_reduced": "TiMnO3",
"formula_anonymous": "ABC3",
"energy": -91.34469726,
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"updated_at": "2021-11-28T01:35:07.110000Z",
"spacegroup": 2
},
{
"id": "mp-1222180",
"created_at": "2022-09-04T14:40:36.382047Z",
"structure_string": "Mg3 Si4 O13\n1.0\n4.676559 2.665966 0.000000\n-4.676559 2.665966 0.000000\n0.000000 1.644893 10.198944\nMg Si O\n3 4 13\ndirect\n0.176309 0.824250 0.499563 Mg\n0.824250 0.176309 0.499563 Mg\n0.500453 0.500453 0.500005 Mg\n0.410139 0.742430 0.772146 Si\n0.742430 0.410139 0.772146 Si\n0.589698 0.257560 0.228022 Si\n0.257560 0.589698 0.228022 Si\n0.561485 0.059268 0.827127 O\n0.059268 0.561485 0.827127 O\n0.437627 0.940381 0.173910 O\n0.940381 0.437627 0.173910 O\n0.556373 0.556373 0.825848 O\n0.443823 0.443823 0.174986 O\n0.458148 0.792238 0.611569 O\n0.792238 0.458148 0.611569 O\n0.541703 0.207941 0.389062 O\n0.207941 0.541703 0.389062 O\n0.122201 0.122201 0.583821 O\n0.876977 0.876977 0.415900 O\n0.014996 0.014996 0.970644 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Mg-O-Si",
"density": 2.567738058602598,
"density_atomic": 0.07864366935295866,
"volume": 254.311633276399,
"volume_molar": 7.657502262479874,
"formula_full": "Mg3 Si4 O13",
"formula_reduced": "Mg3Si4O13",
"formula_anonymous": "A3B4C13",
"energy": -144.84819669,
"energy_per_atom": -7.2424098345,
"energy_above_hull": null,
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"energy_uncorrected": -135.91719669,
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"updated_at": "2021-11-28T01:35:03.594000Z",
"spacegroup": 8
},
{
"id": "mp-1182433",
"created_at": "2022-09-04T14:40:39.663714Z",
"structure_string": "Ba4 O16\n1.0\n8.588572 0.000000 0.000000\n0.000000 4.801488 0.000000\n0.000000 0.040362 8.731385\nBa O\n4 16\ndirect\n0.363783 0.234742 0.670555 Ba\n0.863783 0.765258 0.829445 Ba\n0.636217 0.765258 0.329445 Ba\n0.136217 0.234742 0.170555 Ba\n0.490923 0.729566 0.620752 O\n0.990923 0.270434 0.879248 O\n0.509077 0.270434 0.379248 O\n0.009077 0.729566 0.120752 O\n0.706804 0.230726 0.665283 O\n0.206804 0.769274 0.834717 O\n0.293196 0.769274 0.334717 O\n0.793196 0.230726 0.165283 O\n0.794621 0.086013 0.569806 O\n0.294621 0.913987 0.930194 O\n0.205379 0.913987 0.430194 O\n0.705379 0.086013 0.069806 O\n0.048958 0.288463 0.732033 O\n0.548958 0.711537 0.767967 O\n0.951042 0.711537 0.267967 O\n0.451042 0.288463 0.232033 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ba-O",
"density": 3.7138639206251836,
"density_atomic": 0.0555456494169598,
"volume": 360.0642032262095,
"volume_molar": 10.841786572327399,
"formula_full": "Ba4 O16",
"formula_reduced": "BaO4",
"formula_anonymous": "AB4",
"energy": -110.60226877999996,
"energy_per_atom": -5.530113438999998,
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"updated_at": "2021-11-28T01:35:03.339000Z",
"spacegroup": 14
},
{
"id": "mp-773989",
"created_at": "2022-09-04T14:40:38.135636Z",
"structure_string": "Li4 Ti4 Fe4 O16\n1.0\n5.990147 0.000000 0.000000\n0.000000 5.990147 0.000000\n0.000000 0.000000 8.335974\nLi Ti Fe O\n4 4 4 16\ndirect\n0.000000 0.226968 0.000000 Li\n0.000000 0.773032 0.500000 Li\n0.226968 0.000000 0.250000 Li\n0.773032 0.000000 0.750000 Li\n0.220810 0.500000 0.250000 Ti\n0.500000 0.220810 0.000000 Ti\n0.500000 0.779190 0.500000 Ti\n0.779190 0.500000 0.750000 Ti\n0.258605 0.258605 0.625000 Fe\n0.258605 0.741395 0.875000 Fe\n0.741395 0.258605 0.375000 Fe\n0.741395 0.741395 0.125000 Fe\n0.013302 0.266125 0.256931 O\n0.013302 0.733875 0.243069 O\n0.266125 0.013302 0.993069 O\n0.266125 0.986698 0.506931 O\n0.264694 0.485121 0.014651 O\n0.264694 0.514879 0.485349 O\n0.485121 0.264694 0.235349 O\n0.485121 0.735306 0.264651 O\n0.514879 0.264694 0.764651 O\n0.514879 0.735306 0.735349 O\n0.735306 0.514879 0.514651 O\n0.735306 0.485121 0.985349 O\n0.733875 0.013302 0.006931 O\n0.733875 0.986698 0.493069 O\n0.986698 0.266125 0.743069 O\n0.986698 0.733875 0.756931 O\n",
"nsites": 28,
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"elements": [
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"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.8783576770531742,
"density_atomic": 0.09361096440457992,
"volume": 299.11026104790454,
"volume_molar": 6.433157481395808,
"formula_full": "Li4 Ti4 Fe4 O16",
"formula_reduced": "LiTiFeO4",
"formula_anonymous": "ABCD4",
"energy": -225.25155668,
"energy_per_atom": -8.044698452857142,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:05.996000Z",
"spacegroup": 95
},
{
"id": "mp-1247038",
"created_at": "2022-09-04T14:40:38.135698Z",
"structure_string": "Sm3 Mg2 Mo1 S8\n1.0\n6.886413 0.000076 3.976022\n2.295635 6.277643 3.975832\n-0.000037 -0.000257 7.952109\nSm Mg Mo S\n3 2 1 8\ndirect\n0.500002 0.500018 0.499982 Sm\n0.499998 0.499992 0.000001 Sm\n0.000002 0.499990 0.500012 Sm\n0.874950 0.875129 0.874966 Mg\n0.125052 0.124873 0.125035 Mg\n0.500002 0.999998 0.500005 Mo\n0.731672 0.771675 0.731701 S\n0.268316 0.228336 0.735051 S\n0.253430 0.739654 0.253464 S\n0.735046 0.228326 0.268303 S\n0.746552 0.260347 0.746524 S\n0.264954 0.771673 0.731697 S\n0.268327 0.228314 0.268314 S\n0.731701 0.771670 0.264947 S\n",
"nsites": 14,
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"elements": [
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"Mo",
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],
"chemical_system": "Mg-Mo-S-Sm",
"density": 4.116117863522233,
"density_atomic": 0.04072402468394825,
"volume": 343.77741661467536,
"volume_molar": 14.787685664019554,
"formula_full": "Sm3 Mg2 Mo1 S8",
"formula_reduced": "Sm3Mg2MoS8",
"formula_anonymous": "AB2C3D8",
"energy": -86.24660963,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:08.033000Z",
"spacegroup": 166
},
{
"id": "mp-1210724",
"created_at": "2022-09-04T14:40:36.891086Z",
"structure_string": "Mn2 H2 Se2 O8\n1.0\n4.225853 3.574273 0.000000\n-4.225853 3.574273 0.000000\n0.000000 2.806237 6.213995\nMn H Se O\n2 2 2 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.937614 0.062386 0.750000 H\n0.062386 0.937614 0.250000 H\n0.331140 0.668860 0.750000 Se\n0.668860 0.331140 0.250000 Se\n0.254000 0.370658 0.922964 O\n0.746000 0.629342 0.077036 O\n0.629342 0.746000 0.577036 O\n0.370658 0.254000 0.422964 O\n0.315164 0.886364 0.883619 O\n0.684836 0.113636 0.116381 O\n0.113636 0.684836 0.616381 O\n0.886364 0.315164 0.383619 O\n",
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],
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"volume": 187.71673909068912,
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"formula_full": "Mn2 H2 Se2 O8",
"formula_reduced": "MnHSeO4",
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"spacegroup": 15
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{
"id": "mp-1227679",
"created_at": "2022-09-04T14:40:35.999875Z",
"structure_string": "Ca3 Tb1 Mn4 O12\n1.0\n7.592938 0.000000 0.000000\n0.000000 5.352083 0.000000\n0.000000 0.010544 5.453409\nCa Tb Mn O\n3 1 4 12\ndirect\n0.000000 0.008239 0.952721 Ca\n0.500000 0.508083 0.543911 Ca\n0.500000 0.991136 0.044815 Ca\n0.000000 0.488608 0.443408 Tb\n0.251273 0.998526 0.500620 Mn\n0.748608 0.501277 0.996733 Mn\n0.748727 0.998526 0.500620 Mn\n0.251392 0.501277 0.996733 Mn\n0.201970 0.212559 0.213881 O\n0.795165 0.298246 0.703226 O\n0.710664 0.798338 0.796353 O\n0.283442 0.699199 0.298680 O\n0.289336 0.798338 0.796353 O\n0.716558 0.699199 0.298680 O\n0.798030 0.212559 0.213881 O\n0.204835 0.298246 0.703226 O\n0.000000 0.577914 0.022852 O\n0.000000 0.912701 0.518811 O\n0.500000 0.420362 0.978489 O\n0.500000 0.076665 0.476008 O\n",
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"formula_full": "Ca3 Tb1 Mn4 O12",
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"energy": -159.7034921,
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"spacegroup": 6
},
{
"id": "mp-1045414",
"created_at": "2022-09-04T14:40:37.444011Z",
"structure_string": "Y2 Ti4 S8\n1.0\n-3.724552 3.724552 5.575105\n3.724552 -3.724552 5.575105\n3.724552 3.724552 -5.575105\nY Ti S\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Y\n0.250000 0.750000 0.500000 Y\n0.375000 0.125000 0.250000 Ti\n0.875000 0.125000 0.250000 Ti\n0.875000 0.625000 0.750000 Ti\n0.875000 0.125000 0.750000 Ti\n0.665955 0.896472 0.769483 S\n0.103528 0.873011 0.769483 S\n0.103528 0.334045 0.230517 S\n0.084045 0.353528 0.730517 S\n0.623011 0.353528 0.269483 S\n0.646472 0.376989 0.730517 S\n0.126989 0.896472 0.230517 S\n0.646472 0.915955 0.269483 S\n",
"nsites": 14,
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"elements": [
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"density": 3.3591030057574094,
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"volume": 309.3578398564915,
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"formula_full": "Y2 Ti4 S8",
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"energy": -101.11164829,
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"spacegroup": 141
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{
"id": "mp-694629",
"created_at": "2022-09-04T14:40:39.687616Z",
"structure_string": "V9 P12 O48\n1.0\n7.641686 0.000000 0.000000\n0.057906 9.023949 0.000000\n0.230274 1.324364 13.222917\nV P O\n9 12 48\ndirect\n0.539825 0.675077 0.830267 V\n0.360253 0.741220 0.174455 V\n0.519013 0.318310 0.157835 V\n0.988700 0.150448 0.827764 V\n0.853597 0.092629 0.492200 V\n0.012260 0.515958 0.507316 V\n0.462254 0.990514 0.502233 V\n0.966700 0.844163 0.169374 V\n0.147109 0.574054 0.841559 V\n0.187629 0.201276 0.615708 P\n0.316410 0.674253 0.612397 P\n0.831366 0.161304 0.053242 P\n0.700822 0.634460 0.052037 P\n0.785663 0.808651 0.390740 P\n0.289529 0.023806 0.278996 P\n0.687102 0.991079 0.721677 P\n0.216442 0.854799 0.944184 P\n0.168633 0.519641 0.279509 P\n0.664421 0.312611 0.385931 P\n0.813800 0.463643 0.719027 P\n0.335023 0.354343 0.947525 P\n0.333320 0.355545 0.064819 O\n0.872113 0.684021 0.096470 O\n0.602383 0.839161 0.432086 O\n0.301552 0.660541 0.735695 O\n0.377531 0.529005 0.907159 O\n0.912238 0.936696 0.423536 O\n0.445460 0.240881 0.906357 O\n0.637708 0.511680 0.762673 O\n0.641615 0.817657 0.744619 O\n0.862213 0.657981 0.427628 O\n0.136250 0.005692 0.914849 O\n0.961277 0.260482 0.090743 O\n0.042666 0.102183 0.575934 O\n0.859440 0.299762 0.433253 O\n0.139089 0.369889 0.901033 O\n0.170296 0.515796 0.397042 O\n0.210211 0.828290 0.065666 O\n0.877275 0.998585 0.762618 O\n0.549712 0.735733 0.087001 O\n0.127775 0.694508 0.240250 O\n0.710359 0.657269 0.934141 O\n0.870947 0.987779 0.088224 O\n0.107552 0.991347 0.240936 O\n0.957299 0.564503 0.758741 O\n0.453205 0.574992 0.578569 O\n0.550812 0.089908 0.756433 O\n0.416295 0.891626 0.246244 O\n0.178576 0.176029 0.733292 O\n0.547643 0.424669 0.423827 O\n0.366529 0.534258 0.232247 O\n0.823263 0.490019 0.601596 O\n0.833770 0.162075 0.934575 O\n0.635869 0.171767 0.090228 O\n0.623892 0.137987 0.426076 O\n0.397898 0.826914 0.900870 O\n0.366581 0.171724 0.236979 O\n0.853355 0.298992 0.748041 O\n0.659085 0.471074 0.082888 O\n0.700187 0.005756 0.598056 O\n0.293576 0.012623 0.396549 O\n0.149356 0.366008 0.584511 O\n0.670853 0.314442 0.268446 O\n0.125915 0.665991 0.572069 O\n0.360021 0.847797 0.588045 O\n0.790438 0.822535 0.273198 O\n0.088167 0.727933 0.913358 O\n0.055774 0.408828 0.241209 O\n0.363389 0.151548 0.572595 O\n",
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"updated_at": "2021-11-28T01:35:03.787000Z",
"spacegroup": 1
},
{
"id": "mp-1247590",
"created_at": "2022-09-04T14:40:37.474951Z",
"structure_string": "Sr4 Ca28 Mn32 O84\n1.0\n11.014219 -0.044711 -0.131589\n-0.059183 15.501537 -0.021457\n-0.128413 -0.013569 10.963002\nSr Ca Mn O\n4 28 32 84\ndirect\n0.003290 0.116795 0.503182 Sr\n0.506983 0.384793 0.986201 Sr\n0.237966 0.384542 0.247026 Sr\n0.230623 0.120721 0.242976 Sr\n0.999699 0.108711 0.003743 Ca\n0.008823 0.622005 0.509005 Ca\n0.016627 0.619738 0.992751 Ca\n0.541609 0.125485 0.477636 Ca\n0.544280 0.129325 0.983373 Ca\n0.530099 0.629891 0.511533 Ca\n0.533175 0.622217 0.974400 Ca\n0.501957 0.379890 0.513043 Ca\n0.515378 0.859587 0.984246 Ca\n0.492296 0.867154 0.508820 Ca\n0.967252 0.387603 0.003776 Ca\n0.958783 0.385840 0.499262 Ca\n0.957840 0.880387 0.000104 Ca\n0.968402 0.873300 0.512502 Ca\n0.233043 0.399501 0.769387 Ca\n0.228310 0.888876 0.271028 Ca\n0.218892 0.871953 0.739262 Ca\n0.762333 0.384035 0.254071 Ca\n0.740531 0.383488 0.754050 Ca\n0.762565 0.868833 0.256972 Ca\n0.739412 0.867438 0.749794 Ca\n0.226891 0.112688 0.749089 Ca\n0.238350 0.624783 0.259790 Ca\n0.267952 0.627729 0.741072 Ca\n0.778748 0.119303 0.249486 Ca\n0.784041 0.122848 0.753894 Ca\n0.781701 0.620909 0.252850 Ca\n0.772454 0.622861 0.758853 Ca\n0.991921 0.994365 0.253078 Mn\n0.993399 0.992646 0.754931 Mn\n0.003339 0.502408 0.250262 Mn\n0.996777 0.499925 0.752151 Mn\n0.507545 0.981868 0.229074 Mn\n0.508423 0.992045 0.735113 Mn\n0.509978 0.493919 0.244913 Mn\n0.495318 0.502408 0.747199 Mn\n0.241598 0.995117 0.012235 Mn\n0.243759 0.999699 0.517952 Mn\n0.253530 0.509879 0.007289 Mn\n0.238318 0.496482 0.511379 Mn\n0.742282 0.999887 0.994654 Mn\n0.744245 0.998418 0.495965 Mn\n0.752882 0.503549 0.000349 Mn\n0.744102 0.503505 0.503694 Mn\n0.265380 0.240927 0.952364 Mn\n0.268785 0.245846 0.472354 Mn\n0.259992 0.753542 0.975039 Mn\n0.248747 0.751051 0.498672 Mn\n0.759182 0.248638 0.003342 Mn\n0.751620 0.249562 0.505478 Mn\n0.754611 0.746485 0.000063 Mn\n0.752921 0.745955 0.505839 Mn\n0.988105 0.253160 0.259529 Mn\n0.997136 0.255525 0.762982 Mn\n0.997441 0.750099 0.263560 Mn\n0.996814 0.749182 0.748763 Mn\n0.522680 0.256570 0.258720 Mn\n0.516845 0.248276 0.748492 Mn\n0.520415 0.749206 0.262928 Mn\n0.502918 0.747773 0.747062 Mn\n0.098585 0.770603 0.606928 O\n0.585154 0.255018 0.100097 O\n0.585049 0.252310 0.590533 O\n0.597410 0.755695 0.108776 O\n0.602297 0.763043 0.602657 O\n0.403223 0.203830 0.354584 O\n0.404537 0.190613 0.850587 O\n0.406059 0.698878 0.362282 O\n0.410227 0.731346 0.898035 O\n0.896015 0.243281 0.413829 O\n0.912574 0.235921 0.922223 O\n0.893335 0.729517 0.407109 O\n0.898424 0.732026 0.901394 O\n0.144144 0.246974 0.336421 O\n0.170274 0.253752 0.793569 O\n0.160036 0.749688 0.335545 O\n0.144926 0.737023 0.847571 O\n0.655834 0.218840 0.350949 O\n0.659997 0.228187 0.853522 O\n0.658606 0.721250 0.354345 O\n0.649443 0.728640 0.854543 O\n0.355779 0.765920 0.644863 O\n0.848149 0.271370 0.153916 O\n0.853295 0.273534 0.651617 O\n0.866079 0.770251 0.140940 O\n0.851701 0.770246 0.647546 O\n0.362299 0.515543 0.162294 O\n0.349004 0.494510 0.646636 O\n0.350595 0.000990 0.161996 O\n0.348892 0.994689 0.669288 O\n0.861089 0.487083 0.142823 O\n0.853267 0.479515 0.643776 O\n0.844979 0.979488 0.139615 O\n0.848456 0.979922 0.643815 O\n0.146965 0.010315 0.370124 O\n0.148782 0.000381 0.863644 O\n0.148586 0.509868 0.357299 O\n0.145998 0.523851 0.859178 O\n0.628150 0.024240 0.339962 O\n0.632917 0.032057 0.842689 O\n0.625200 0.528438 0.365307 O\n0.640883 0.513473 0.856949 O\n0.391697 0.517812 0.897607 O\n0.881270 0.013783 0.386556 O\n0.886424 0.012298 0.894018 O\n0.888074 0.516594 0.389933 O\n0.891824 0.517255 0.895123 O\n0.109896 0.483900 0.105176 O\n0.095883 0.473875 0.614537 O\n0.096022 0.974471 0.118641 O\n0.097699 0.978225 0.620422 O\n0.616083 0.493992 0.109340 O\n0.599724 0.488753 0.609279 O\n0.586632 0.992218 0.076238 O\n0.588158 0.994599 0.579905 O\n0.996536 0.378628 0.279591 O\n0.005946 0.378552 0.796684 O\n0.995848 0.872001 0.293908 O\n0.997543 0.870847 0.791364 O\n0.478967 0.377375 0.290528 O\n0.484960 0.370825 0.758908 O\n0.475279 0.870094 0.291932 O\n0.518194 0.873222 0.778380 O\n0.489461 0.626653 0.719676 O\n0.995170 0.128716 0.217099 O\n0.002269 0.128609 0.732813 O\n0.006396 0.628413 0.217255 O\n0.986910 0.623883 0.716256 O\n0.223729 0.126379 0.016824 O\n0.245488 0.127861 0.538627 O\n0.228997 0.650415 0.051883 O\n0.230197 0.625037 0.523943 O\n0.750815 0.124131 0.036780 O\n0.751223 0.124356 0.538519 O\n0.747708 0.625750 0.036220 O\n0.745689 0.625343 0.546268 O\n0.285908 0.372648 0.483175 O\n0.277632 0.360812 0.998407 O\n0.282055 0.880915 0.474942 O\n0.291757 0.874029 0.992565 O\n0.736771 0.376260 0.467158 O\n0.751227 0.375221 0.970282 O\n0.744399 0.872795 0.465554 O\n0.740718 0.873780 0.964921 O\n",
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"formula_full": "Sr4 Ca28 Mn32 O84",
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{
"id": "mp-1210616",
"created_at": "2022-09-04T14:40:41.020547Z",
"structure_string": "Mn4 Cu3 Bi1 O12\n1.0\n-3.742395 -3.744388 3.729803\n-3.744455 3.745983 -3.730268\n3.743990 -3.745005 -3.728825\nMn Cu Bi O\n4 3 1 12\ndirect\n0.499998 0.499994 0.499996 Mn\n0.500001 0.999999 0.999999 Mn\n0.999996 0.500005 0.999996 Mn\n0.999997 0.000000 0.499998 Mn\n0.499995 0.500001 0.000001 Cu\n0.500023 0.999999 0.500025 Cu\n0.000002 0.499999 0.500000 Cu\n0.000000 0.000000 0.999999 Bi\n0.829505 0.690676 0.520413 O\n0.170493 0.309325 0.479585 O\n0.170404 0.690803 0.861170 O\n0.829594 0.309198 0.138828 O\n0.690250 0.520266 0.830051 O\n0.309748 0.479734 0.169947 O\n0.690362 0.860259 0.170087 O\n0.309636 0.139741 0.829910 O\n0.520613 0.829478 0.691142 O\n0.479385 0.170523 0.308855 O\n0.138335 0.829451 0.308876 O\n0.861662 0.170550 0.691121 O\n",
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}
]
}