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{
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{
"id": "mp-1179009",
"created_at": "2022-09-04T14:41:36.775357Z",
"structure_string": "Tb10 Bi2 Au4\n1.0\n-4.101033 4.101033 6.594666\n4.101033 -4.101033 6.594666\n4.101033 4.101033 -6.594666\nTb Bi Au\n10 2 4\ndirect\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Tb\n0.515386 0.015386 0.811350 Tb\n0.204036 0.704036 0.188650 Tb\n0.015386 0.204036 0.500000 Tb\n0.704036 0.515386 0.500000 Tb\n0.484614 0.984614 0.188650 Tb\n0.795964 0.295964 0.811350 Tb\n0.984614 0.795964 0.500000 Tb\n0.295964 0.484614 0.500000 Tb\n0.250000 0.250000 0.000000 Bi\n0.750000 0.750000 0.000000 Bi\n0.137246 0.637246 0.774492 Au\n0.862754 0.362754 0.225508 Au\n0.637246 0.862754 0.500000 Au\n0.362754 0.137246 0.500000 Au\n",
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{
"id": "mp-1176657",
"created_at": "2022-09-04T14:41:46.791219Z",
"structure_string": "Li2 Mn2 Co2 O8\n1.0\n5.709855 0.000000 0.000000\n-0.100355 5.792057 0.000000\n-2.818755 -2.791439 4.289637\nLi Mn Co O\n2 2 2 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.754971 0.215458 0.987704 O\n0.291792 0.775590 0.541157 O\n0.243897 0.216867 0.441228 O\n0.757299 0.783432 0.014395 O\n0.242701 0.216568 0.985605 O\n0.756103 0.783133 0.558772 O\n0.708208 0.224410 0.458843 O\n0.245029 0.784542 0.012296 O\n",
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"volume": 141.86604105180245,
"volume_molar": 6.102409059127806,
"formula_full": "Li2 Mn2 Co2 O8",
"formula_reduced": "LiMnCoO4",
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"energy": -99.70839809,
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"updated_at": "2021-11-28T01:35:21.257000Z",
"spacegroup": 2
},
{
"id": "mp-1045711",
"created_at": "2022-09-04T14:41:34.684809Z",
"structure_string": "Ba4 Zn2 Cu2 Sb4 F28\n1.0\n2.676611 7.226677 0.000000\n-2.676611 7.226677 0.000000\n0.000000 0.038526 16.272061\nBa Zn Cu Sb F\n4 2 2 4 28\ndirect\n0.736585 0.909751 0.128327 Ba\n0.909751 0.736585 0.628327 Ba\n0.263415 0.090249 0.871673 Ba\n0.090249 0.263415 0.371673 Ba\n0.449814 0.550186 0.250000 Zn\n0.550186 0.449814 0.750000 Zn\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.845978 0.929219 0.378100 Sb\n0.154022 0.070781 0.621900 Sb\n0.929219 0.845978 0.878100 Sb\n0.070781 0.154022 0.121900 Sb\n0.851876 0.178910 0.829996 F\n0.587229 0.112598 0.951832 F\n0.412771 0.887402 0.048168 F\n0.123510 0.382400 0.103465 F\n0.592784 0.346710 0.109252 F\n0.653290 0.407216 0.390748 F\n0.112598 0.587229 0.451832 F\n0.821090 0.148124 0.670004 F\n0.984582 0.661352 0.285632 F\n0.876490 0.617600 0.896535 F\n0.553370 0.226058 0.265305 F\n0.617600 0.876490 0.396535 F\n0.226058 0.553370 0.765305 F\n0.446630 0.773942 0.734695 F\n0.346710 0.592784 0.609252 F\n0.015418 0.338648 0.714368 F\n0.291084 0.868794 0.489578 F\n0.148124 0.821090 0.170004 F\n0.708916 0.131206 0.510422 F\n0.868794 0.291084 0.989578 F\n0.887402 0.412771 0.548168 F\n0.773942 0.446630 0.234695 F\n0.661352 0.984582 0.785632 F\n0.131206 0.708916 0.010422 F\n0.407216 0.653290 0.890748 F\n0.178910 0.851876 0.329996 F\n0.338648 0.015418 0.214368 F\n0.382400 0.123510 0.603465 F\n",
"nsites": 40,
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"elements": [
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"Zn",
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],
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"density": 4.817304895779471,
"density_atomic": 0.06354238760928248,
"volume": 629.5010544135844,
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"formula_full": "Ba4 Zn2 Cu2 Sb4 F28",
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"energy": -207.40427325,
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"updated_at": "2021-11-28T01:35:26.926000Z",
"spacegroup": 15
},
{
"id": "mp-971950",
"created_at": "2022-09-04T14:41:34.694269Z",
"structure_string": "Zn3 Sn1\n1.0\n-2.072373 2.072373 4.365311\n2.072373 -2.072373 4.365311\n2.072373 2.072373 -4.365311\nZn Sn\n3 1\ndirect\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Sn\n",
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"elements": [
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"chemical_system": "Sn-Zn",
"density": 6.973675770197538,
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"volume": 74.99132584464714,
"volume_molar": 11.290208000387272,
"formula_full": "Zn3 Sn1",
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"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:35:29.016000Z",
"spacegroup": 139
},
{
"id": "mp-1221032",
"created_at": "2022-09-04T14:41:34.702792Z",
"structure_string": "Na2 Nb2 Fe2 P6 O24\n1.0\n7.898476 -4.363167 0.000000\n7.898476 4.363167 0.000000\n5.488235 0.000000 7.162571\nNa Nb Fe P O\n2 2 2 6 24\ndirect\n0.621553 0.621553 0.621553 Na\n0.121553 0.121553 0.121553 Na\n0.973113 0.973113 0.973113 Nb\n0.473113 0.473113 0.473113 Nb\n0.762783 0.762783 0.762783 Fe\n0.262783 0.262783 0.262783 Fe\n0.076172 0.371466 0.648459 P\n0.648459 0.076172 0.371466 P\n0.371466 0.648459 0.076172 P\n0.148459 0.871466 0.576172 P\n0.576171 0.148459 0.871466 P\n0.871466 0.576172 0.148459 P\n0.109249 0.335132 0.485927 O\n0.485927 0.109249 0.335132 O\n0.335132 0.485927 0.109249 O\n0.985927 0.835132 0.609249 O\n0.609249 0.985927 0.835132 O\n0.835132 0.609249 0.985927 O\n0.898116 0.537024 0.681897 O\n0.681897 0.898116 0.537024 O\n0.537024 0.681897 0.898116 O\n0.181897 0.037024 0.398116 O\n0.398116 0.181897 0.037024 O\n0.037024 0.398116 0.181897 O\n0.058504 0.193357 0.831216 O\n0.831216 0.058504 0.193357 O\n0.193357 0.831216 0.058504 O\n0.331216 0.693357 0.558504 O\n0.558504 0.331216 0.693357 O\n0.693357 0.558504 0.331216 O\n0.249361 0.397497 0.620535 O\n0.620535 0.249361 0.397497 O\n0.397497 0.620535 0.249361 O\n0.120535 0.897497 0.749361 O\n0.749361 0.120535 0.897497 O\n0.897497 0.749361 0.120535 O\n",
"nsites": 36,
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],
"chemical_system": "Fe-Na-Nb-O-P",
"density": 3.0720159033638876,
"density_atomic": 0.07292197565132102,
"volume": 493.6783415212892,
"volume_molar": 8.258334618901545,
"formula_full": "Na2 Nb2 Fe2 P6 O24",
"formula_reduced": "NaNbFe(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -287.22696914,
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"updated_at": "2021-11-28T01:35:25.383000Z",
"spacegroup": 161
},
{
"id": "mp-775126",
"created_at": "2022-09-04T14:41:34.704312Z",
"structure_string": "Mn12 O7 F17\n1.0\n5.057902 0.000000 0.000000\n0.372098 5.671057 0.000000\n0.339696 0.681640 15.340947\nMn O F\n12 7 17\ndirect\n0.970280 0.910472 0.998260 Mn\n0.030117 0.613807 0.832891 Mn\n0.982892 0.933980 0.660080 Mn\n0.014923 0.456613 0.496549 Mn\n0.969989 0.886306 0.330528 Mn\n0.947071 0.481442 0.179395 Mn\n0.536470 0.118689 0.828938 Mn\n0.513961 0.384756 0.005008 Mn\n0.532605 0.565420 0.341393 Mn\n0.505826 0.100306 0.488745 Mn\n0.516925 0.556535 0.680976 Mn\n0.490086 0.014641 0.168270 Mn\n0.809021 0.884403 0.887316 O\n0.721004 0.122195 0.058481 O\n0.709401 0.772918 0.252183 O\n0.822862 0.684208 0.731795 O\n0.819961 0.661610 0.409902 O\n0.350514 0.384272 0.430237 O\n0.322720 0.405743 0.780745 O\n0.784075 0.186899 0.731384 F\n0.836931 0.154000 0.418495 F\n0.665126 0.866064 0.578605 F\n0.754281 0.381724 0.900309 F\n0.747264 0.621678 0.066391 F\n0.650010 0.294478 0.244850 F\n0.688800 0.368123 0.573114 F\n0.261499 0.338581 0.103798 F\n0.231576 0.627582 0.946921 F\n0.191583 0.640145 0.598376 F\n0.214306 0.599957 0.268808 F\n0.176363 0.142599 0.570453 F\n0.297542 0.123032 0.934865 F\n0.138116 0.097908 0.247799 F\n0.303215 0.881708 0.402694 F\n0.196029 0.843760 0.100604 F\n0.296657 0.893449 0.750842 F\n",
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"formula_full": "Mn12 O7 F17",
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{
"id": "mp-1113656",
"created_at": "2022-09-04T14:41:34.708163Z",
"structure_string": "Rb2 Er1 Au1 Cl6\n1.0\n0.000000 5.372599 5.372599\n5.372599 0.000000 5.372599\n5.372599 5.372599 0.000000\nRb Er Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Au\n0.756759 0.243241 0.243241 Cl\n0.243241 0.243241 0.756759 Cl\n0.243241 0.756759 0.756759 Cl\n0.243241 0.756759 0.243241 Cl\n0.756759 0.243241 0.756759 Cl\n0.756759 0.756759 0.243241 Cl\n",
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"volume": 310.1582062933997,
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"formula_full": "Rb2 Er1 Au1 Cl6",
"formula_reduced": "Rb2ErAuCl6",
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{
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"volume": 495.9017916473055,
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"formula_full": "Pd1 Pt3 F6",
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{
"id": "mp-1223785",
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{
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"structure_string": "Li8 Fe8 P16 O56\n1.0\n9.692596 0.000000 0.000000\n-0.014020 9.745379 0.000000\n-2.265876 -0.018439 10.982288\nLi Fe P O\n8 8 16 56\ndirect\n0.835979 0.429710 0.467011 Li\n0.582551 0.597255 0.020312 Li\n0.660778 0.923578 0.533917 Li\n0.378865 0.045158 0.498382 Li\n0.345826 0.125151 0.964308 Li\n0.080552 0.902885 0.023352 Li\n0.176149 0.592971 0.545166 Li\n0.118315 0.287951 0.453821 Li\n0.796311 0.917214 0.325249 Fe\n0.755011 0.210792 0.171219 Fe\n0.761948 0.721896 0.827714 Fe\n0.700362 0.420427 0.678293 Fe\n0.296339 0.585741 0.319802 Fe\n0.251648 0.288713 0.174100 Fe\n0.261100 0.772014 0.830701 Fe\n0.197528 0.073645 0.677415 Fe\n0.981307 0.447046 0.245916 P\n0.885952 0.712805 0.116565 P\n0.931511 0.918612 0.755395 P\n0.875204 0.146481 0.579633 P\n0.621270 0.642413 0.421769 P\n0.568765 0.422285 0.233672 P\n0.482702 0.052713 0.248637 P\n0.612927 0.211661 0.886023 P\n0.388600 0.789054 0.115590 P\n0.519984 0.951297 0.749705 P\n0.430472 0.582906 0.755050 P\n0.376528 0.353452 0.585112 P\n0.122958 0.857379 0.422349 P\n0.070664 0.077584 0.237547 P\n0.100680 0.283172 0.886325 P\n0.019441 0.547236 0.748758 P\n0.979296 0.420473 0.378445 O\n0.968162 0.849180 0.429927 O\n0.916194 0.083151 0.260196 O\n0.897045 0.585614 0.211719 O\n0.906755 0.337724 0.158037 O\n0.811866 0.821464 0.180807 O\n0.782882 0.663948 0.997548 O\n0.955999 0.251681 0.898361 O\n0.878369 0.068567 0.707383 O\n0.919004 0.898309 0.887025 O\n0.865258 0.541247 0.774134 O\n0.816514 0.290238 0.594781 O\n0.824712 0.815301 0.683255 O\n0.787835 0.058033 0.480516 O\n0.709821 0.558500 0.523679 O\n0.670101 0.309537 0.297599 O\n0.676526 0.788748 0.406587 O\n0.636757 0.037792 0.226323 O\n0.630723 0.564956 0.296330 O\n0.577256 0.427280 0.101985 O\n0.529969 0.753305 0.095677 O\n0.711533 0.165159 0.005321 O\n0.677364 0.327964 0.822891 O\n0.611466 0.084891 0.791093 O\n0.585850 0.585673 0.738323 O\n0.597540 0.835647 0.827843 O\n0.528735 0.346940 0.571889 O\n0.475568 0.080915 0.377937 O\n0.511758 0.940985 0.614605 O\n0.465224 0.648083 0.429117 O\n0.401409 0.154091 0.152521 O\n0.414905 0.412542 0.260778 O\n0.401226 0.910303 0.214934 O\n0.311589 0.677057 0.173975 O\n0.285970 0.846629 0.998144 O\n0.465527 0.234650 0.899844 O\n0.412506 0.609017 0.885622 O\n0.372305 0.432646 0.711874 O\n0.367869 0.962582 0.781020 O\n0.314364 0.208410 0.597107 O\n0.325894 0.686742 0.680441 O\n0.277432 0.433426 0.484952 O\n0.210997 0.942202 0.525893 O\n0.163046 0.195942 0.305589 O\n0.181598 0.713156 0.406275 O\n0.137072 0.463438 0.226576 O\n0.091241 0.076797 0.108512 O\n0.134388 0.936499 0.298534 O\n0.029255 0.748115 0.100187 O\n0.206858 0.324233 0.005934 O\n0.180480 0.168666 0.827355 O\n0.098504 0.660114 0.833108 O\n0.104177 0.410078 0.793977 O\n0.087128 0.911470 0.735447 O\n0.031191 0.161199 0.567195 O\n0.022066 0.559202 0.616168 O\n",
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"elements": [
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],
"chemical_system": "Fe-Li-O-P",
"density": 3.0315132388169364,
"density_atomic": 0.08483029922771562,
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"formula_full": "Li8 Fe8 P16 O56",
"formula_reduced": "LiFeP2O7",
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"energy_uncorrected": -605.23082093,
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"updated_at": "2021-11-28T01:35:29.772000Z",
"spacegroup": 1
},
{
"id": "mp-4673",
"created_at": "2022-09-04T14:41:34.743051Z",
"structure_string": "Sr4 Hf4 O12\n1.0\n4.090986 -4.135238 0.000000\n4.090986 4.135238 0.000000\n0.000000 0.000000 8.228764\nSr Hf O\n4 4 12\ndirect\n0.990405 0.009595 0.750000 Sr\n0.009595 0.990405 0.250000 Sr\n0.493879 0.506121 0.750000 Sr\n0.506121 0.493879 0.250000 Sr\n0.500000 0.000000 0.000000 Hf\n0.500000 0.000000 0.500000 Hf\n0.000000 0.500000 0.000000 Hf\n0.000000 0.500000 0.500000 Hf\n0.960176 0.451851 0.750000 O\n0.039824 0.548149 0.250000 O\n0.451851 0.960176 0.250000 O\n0.548149 0.039824 0.750000 O\n0.218151 0.781849 0.542801 O\n0.781849 0.218151 0.042801 O\n0.781849 0.218151 0.457199 O\n0.218151 0.781849 0.957199 O\n0.284202 0.284202 0.000000 O\n0.715798 0.715798 0.500000 O\n0.715798 0.715798 0.000000 O\n0.284202 0.284202 0.500000 O\n",
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],
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"formula_full": "Sr4 Hf4 O12",
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"updated_at": "2021-11-28T01:35:30.499000Z",
"spacegroup": 63
},
{
"id": "mp-1244647",
"created_at": "2022-09-04T14:41:34.739595Z",
"structure_string": "Mg6 Si8\n1.0\n7.273002 0.761646 -6.207731\n2.694977 7.218916 -6.002878\n0.310643 -1.005530 5.600462\nMg Si\n6 8\ndirect\n0.388190 0.978563 0.967421 Mg\n0.620872 0.502053 0.393159 Mg\n0.722080 0.140904 0.686254 Mg\n0.989471 0.057489 0.395485 Mg\n0.069015 0.332331 0.403141 Mg\n0.129801 0.771628 0.736193 Mg\n0.080241 0.385742 0.990085 Si\n0.606446 0.097157 0.959286 Si\n0.830739 0.741382 0.892175 Si\n0.188338 0.622337 0.102383 Si\n0.402656 0.387487 0.358305 Si\n0.556390 0.593198 0.977332 Si\n0.804306 0.698925 0.233325 Si\n0.365221 0.944416 0.412676 Si\n",
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}
]
}