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{
"id": "mp-1220633",
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"structure_string": "Nd4 Sn8 Ir1\n1.0\n0.000000 0.000000 4.511682\n4.539744 0.000000 0.000000\n0.000000 17.441373 0.000000\nNd Sn Ir\n4 8 1\ndirect\n0.250000 0.000000 0.099575 Nd\n0.250000 0.500000 0.606738 Nd\n0.750000 0.500000 0.395818 Nd\n0.750000 0.000000 0.898599 Nd\n0.250000 0.500000 0.234967 Sn\n0.250000 0.000000 0.748709 Sn\n0.750000 0.000000 0.234976 Sn\n0.750000 0.500000 0.754503 Sn\n0.250000 0.000000 0.461853 Sn\n0.250000 0.500000 0.940777 Sn\n0.750000 0.500000 0.058056 Sn\n0.750000 0.000000 0.571715 Sn\n0.250000 0.000000 0.313715 Ir\n",
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"formula_full": "Nd4 Sn8 Ir1",
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{
"id": "mp-1206768",
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"structure_string": "Rb2 Na1 V1 Cl6\n1.0\n0.000000 5.164362 5.164362\n5.164362 0.000000 5.164362\n5.164362 5.164362 0.000000\nRb Na V Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 V\n0.768343 0.231657 0.231657 Cl\n0.231657 0.768343 0.768343 Cl\n0.231657 0.768343 0.231657 Cl\n0.768343 0.231657 0.768343 Cl\n0.231657 0.231657 0.768343 Cl\n0.768343 0.768343 0.231657 Cl\n",
"nsites": 10,
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"V",
"Cl"
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"volume": 275.4736264464741,
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"formula_full": "Rb2 Na1 V1 Cl6",
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},
{
"id": "mp-1303115",
"created_at": "2022-09-04T14:40:07.947311Z",
"structure_string": "Li6 Fe4 Co2 O12\n1.0\n4.430367 2.541984 -0.019464\n-0.020525 5.119553 0.005999\n1.433882 -0.847651 9.746325\nLi Fe Co O\n6 4 2 12\ndirect\n0.673474 0.659694 0.998129 Li\n0.159874 0.173646 0.501872 Li\n0.323026 0.331328 0.000748 Li\n0.830447 0.823995 0.498971 Li\n0.510321 0.502048 0.499258 Li\n0.002926 0.009347 0.001025 Li\n0.247175 0.748189 0.249989 Fe\n0.751585 0.252094 0.749962 Fe\n0.586209 0.085179 0.250012 Fe\n0.081725 0.581197 0.750036 Fe\n0.416649 0.916648 0.749998 Co\n0.916664 0.416679 0.249999 Co\n0.267248 0.065976 0.141219 O\n0.799697 0.533897 0.631859 O\n0.566100 0.767379 0.358784 O\n0.033595 0.299393 0.868142 O\n0.618240 0.382189 0.134426 O\n0.136824 0.875498 0.639076 O\n0.950968 0.717764 0.133185 O\n0.458193 0.197647 0.638429 O\n0.215142 0.451136 0.365573 O\n0.696493 0.957783 0.860916 O\n0.882335 0.115642 0.366820 O\n0.375092 0.635653 0.861573 O\n",
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"elements": [
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"formula_full": "Li6 Fe4 Co2 O12",
"formula_reduced": "Li3Fe2CoO6",
"formula_anonymous": "AB2C3D6",
"energy": -163.40715272,
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"spacegroup": 12
},
{
"id": "mp-754352",
"created_at": "2022-09-04T14:40:07.954840Z",
"structure_string": "Na6 Cu2 O4\n1.0\n-2.670640 3.007334 5.285694\n2.670640 -3.007334 5.285694\n2.670640 3.007334 -5.285694\nNa Cu O\n6 2 4\ndirect\n0.487139 0.237139 0.250000 Na\n0.750000 0.500000 0.250000 Na\n0.250000 0.500000 0.750000 Na\n0.987139 0.237139 0.750000 Na\n0.512861 0.762861 0.750000 Na\n0.012861 0.762861 0.250000 Na\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.375730 0.126272 0.750542 O\n0.875730 0.625188 0.749458 O\n0.124270 0.374812 0.250542 O\n0.624270 0.873728 0.249458 O\n",
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"density": 3.2175345374348177,
"density_atomic": 0.07066790615964008,
"volume": 169.8083423172576,
"volume_molar": 8.521747830473249,
"formula_full": "Na6 Cu2 O4",
"formula_reduced": "Na3CuO2",
"formula_anonymous": "AB2C3",
"energy": -51.97594611,
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"spacegroup": 72
},
{
"id": "mp-938380",
"created_at": "2022-09-04T14:40:07.970763Z",
"structure_string": "Sr4 La4 Mn7 Cu1 O24\n1.0\n5.457988 0.000000 0.000000\n-2.727065 4.836130 0.000000\n-0.009647 -2.702890 17.992355\nSr La Mn Cu O\n4 4 7 1 24\ndirect\n0.437820 0.248137 0.438558 Sr\n0.190232 0.251485 0.187126 Sr\n0.562180 0.751863 0.561442 Sr\n0.809768 0.748515 0.812874 Sr\n0.686630 0.252317 0.685039 La\n0.934078 0.247652 0.938936 La\n0.065922 0.752348 0.061064 La\n0.313370 0.747683 0.314961 La\n0.376474 0.999182 0.874583 Mn\n0.124999 0.999515 0.624396 Mn\n0.875001 0.000485 0.375604 Mn\n0.623526 0.000818 0.125417 Mn\n0.249065 0.499218 0.749621 Mn\n0.000000 0.500000 0.500000 Mn\n0.750935 0.500782 0.250379 Mn\n0.500000 0.500000 0.000000 Cu\n0.307262 0.745190 0.812861 O\n0.053580 0.740374 0.565951 O\n0.815614 0.749205 0.310949 O\n0.579056 0.775909 0.063358 O\n0.690869 0.700722 0.697259 O\n0.446306 0.719266 0.443425 O\n0.202608 0.715219 0.200201 O\n0.951793 0.702093 0.948521 O\n0.236794 0.212260 0.824845 O\n0.997085 0.216433 0.574345 O\n0.741331 0.205779 0.319917 O\n0.489390 0.198833 0.070840 O\n0.184386 0.250795 0.689051 O\n0.946420 0.259626 0.434049 O\n0.692738 0.254810 0.187139 O\n0.420944 0.224091 0.936642 O\n0.258669 0.794221 0.680083 O\n0.002915 0.783567 0.425655 O\n0.763206 0.787740 0.175155 O\n0.510610 0.801167 0.929160 O\n0.553694 0.280734 0.556575 O\n0.797392 0.284781 0.799799 O\n0.048207 0.297907 0.051479 O\n0.309131 0.299278 0.302741 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"La",
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-La-Mn-O-Sr",
"density": 6.077573745945799,
"density_atomic": 0.08422508090334747,
"volume": 474.9179172163932,
"volume_molar": 7.150056367307869,
"formula_full": "Sr4 La4 Mn7 Cu1 O24",
"formula_reduced": "Sr4La4Mn7CuO24",
"formula_anonymous": "AB4C4D7E24",
"energy": -271.08305874,
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"spacegroup": 2
},
{
"id": "mp-1039694",
"created_at": "2022-09-04T14:40:07.980030Z",
"structure_string": "Rb1 Mg30 W1 O32\n1.0\n8.627943 0.000000 0.000000\n0.000000 8.627943 0.000000\n0.000000 0.000000 8.727317\nRb Mg W O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.256559 0.246533 Mg\n0.000000 0.256559 0.753467 Mg\n0.000000 0.743441 0.246533 Mg\n0.000000 0.743441 0.753467 Mg\n0.500000 0.250521 0.248988 Mg\n0.500000 0.250521 0.751012 Mg\n0.500000 0.749479 0.248988 Mg\n0.500000 0.749479 0.751012 Mg\n0.256559 0.000000 0.246533 Mg\n0.256559 0.000000 0.753467 Mg\n0.250521 0.500000 0.248988 Mg\n0.250521 0.500000 0.751012 Mg\n0.743441 0.000000 0.246533 Mg\n0.743441 0.000000 0.753467 Mg\n0.749479 0.500000 0.248988 Mg\n0.749479 0.500000 0.751012 Mg\n0.253144 0.253144 0.000000 Mg\n0.253697 0.253697 0.500000 Mg\n0.253144 0.746856 0.000000 Mg\n0.253697 0.746303 0.500000 Mg\n0.746856 0.253144 0.000000 Mg\n0.746303 0.253697 0.500000 Mg\n0.746856 0.746856 0.000000 Mg\n0.746303 0.746303 0.500000 Mg\n0.000000 0.000000 0.500000 W\n0.279801 0.000000 0.000000 O\n0.255249 0.000000 0.500000 O\n0.255570 0.500000 0.000000 O\n0.250833 0.500000 0.500000 O\n0.720199 0.000000 0.000000 O\n0.744751 0.000000 0.500000 O\n0.744430 0.500000 0.000000 O\n0.749167 0.500000 0.500000 O\n0.249130 0.249130 0.250729 O\n0.249130 0.249130 0.749271 O\n0.249130 0.750870 0.250729 O\n0.249130 0.750870 0.749271 O\n0.750870 0.249130 0.250729 O\n0.750870 0.249130 0.749271 O\n0.750870 0.750870 0.250729 O\n0.750870 0.750870 0.749271 O\n0.000000 0.000000 0.266465 O\n0.000000 0.000000 0.733535 O\n0.000000 0.500000 0.257345 O\n0.000000 0.500000 0.742655 O\n0.500000 0.000000 0.257345 O\n0.500000 0.000000 0.742655 O\n0.500000 0.500000 0.252514 O\n0.500000 0.500000 0.747486 O\n0.000000 0.279801 0.000000 O\n0.000000 0.255249 0.500000 O\n0.000000 0.720199 0.000000 O\n0.000000 0.744751 0.500000 O\n0.500000 0.255570 0.000000 O\n0.500000 0.250833 0.500000 O\n0.500000 0.744430 0.000000 O\n0.500000 0.749167 0.500000 O\n",
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],
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"volume": 649.6736993129003,
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"formula_full": "Rb1 Mg30 W1 O32",
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"formula_anonymous": "ABC30D32",
"energy": -404.1589051,
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"updated_at": "2021-11-28T01:34:48.662000Z",
"spacegroup": 123
},
{
"id": "mp-1187806",
"created_at": "2022-09-04T14:40:07.994242Z",
"structure_string": "Yb1 Zr1 Ir2\n1.0\n0.000000 3.319802 3.319802\n3.319802 0.000000 3.319802\n3.319802 3.319802 0.000000\nYb Zr Ir\n1 1 2\ndirect\n0.249999 0.249999 0.249999 Yb\n0.750000 0.750000 0.750000 Zr\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 4,
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],
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"volume": 73.17564216972816,
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"formula_full": "Yb1 Zr1 Ir2",
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"energy": -30.52635875,
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"updated_at": "2021-11-28T01:34:53.599000Z",
"spacegroup": 225
},
{
"id": "mp-1187898",
"created_at": "2022-09-04T14:40:07.996423Z",
"structure_string": "Yb1 Gd1 Zn2\n1.0\n0.018987 3.468892 3.554288\n3.467016 -0.028377 3.602093\n3.437477 3.486707 0.001259\nYb Gd Zn\n1 1 2\ndirect\n0.750012 0.749999 0.749994 Yb\n0.249974 0.250009 0.250007 Gd\n0.999803 0.000107 0.000300 Zn\n0.500212 0.499887 0.499701 Zn\n",
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],
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"energy": -19.41828333,
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"spacegroup": 12
},
{
"id": "mp-1177609",
"created_at": "2022-09-04T14:40:08.007867Z",
"structure_string": "Li6 Mn10 P12 O48\n1.0\n15.320465 3.097432 0.000000\n-15.320465 3.097432 0.000000\n0.000000 0.145521 11.165497\nLi Mn P O\n6 10 12 48\ndirect\n0.787048 0.518430 0.451080 Li\n0.961489 0.038511 0.250000 Li\n0.481570 0.212952 0.048920 Li\n0.518430 0.787048 0.951080 Li\n0.038511 0.961489 0.750000 Li\n0.212952 0.481570 0.548920 Li\n0.797827 0.695105 0.090994 Mn\n0.000000 0.500000 0.000000 Mn\n0.810397 0.189603 0.750000 Mn\n0.812892 0.187108 0.250000 Mn\n0.695105 0.797827 0.590994 Mn\n0.500000 0.000000 0.500000 Mn\n0.304895 0.202173 0.409006 Mn\n0.187108 0.812892 0.750000 Mn\n0.189603 0.810397 0.250000 Mn\n0.202173 0.304895 0.909006 Mn\n0.788547 0.737679 0.366537 P\n0.995079 0.289810 0.001015 P\n0.718270 0.281730 0.750000 P\n0.719531 0.280469 0.250000 P\n0.710190 0.004921 0.498985 P\n0.737679 0.788547 0.866537 P\n0.262321 0.211453 0.133463 P\n0.289810 0.995079 0.501015 P\n0.280469 0.719531 0.750000 P\n0.281730 0.718270 0.250000 P\n0.004921 0.710190 0.998985 P\n0.211453 0.262321 0.633463 P\n0.004060 0.889788 0.405391 O\n0.786857 0.761457 0.229666 O\n0.792495 0.754587 0.927564 O\n0.800036 0.579454 0.023266 O\n0.898059 0.521074 0.997568 O\n0.881103 0.505796 0.726805 O\n0.877956 0.503121 0.267935 O\n0.616973 0.508954 0.394184 O\n0.780125 0.277454 0.856420 O\n0.777911 0.273962 0.142966 O\n0.878531 0.159423 0.119309 O\n0.823882 0.124878 0.899333 O\n0.875122 0.176118 0.600667 O\n0.840577 0.121469 0.380691 O\n0.722546 0.219875 0.643580 O\n0.726038 0.222089 0.357034 O\n0.491046 0.383027 0.105816 O\n0.889788 0.004060 0.905391 O\n0.494204 0.118897 0.773195 O\n0.496879 0.122044 0.232065 O\n0.478926 0.101941 0.502432 O\n0.761457 0.786857 0.729666 O\n0.420546 0.199964 0.476734 O\n0.754587 0.792495 0.427564 O\n0.245413 0.207505 0.572436 O\n0.579454 0.800036 0.523266 O\n0.238543 0.213143 0.270334 O\n0.521074 0.898059 0.497568 O\n0.503121 0.877956 0.767935 O\n0.505796 0.881103 0.226805 O\n0.110212 0.995940 0.094609 O\n0.508954 0.616973 0.894184 O\n0.273962 0.777911 0.642966 O\n0.277454 0.780125 0.356420 O\n0.159423 0.878531 0.619309 O\n0.124878 0.823882 0.399333 O\n0.176118 0.875122 0.100667 O\n0.121469 0.840577 0.880691 O\n0.222089 0.726038 0.857034 O\n0.219875 0.722546 0.143580 O\n0.383027 0.491046 0.605816 O\n0.122044 0.496879 0.732065 O\n0.118897 0.494204 0.273195 O\n0.101941 0.478926 0.002432 O\n0.199964 0.420546 0.976734 O\n0.207505 0.245413 0.072436 O\n0.213143 0.238543 0.770334 O\n0.995940 0.110212 0.594609 O\n",
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],
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"structure_string": "Li12 Mn4 F24\n1.0\n5.573909 0.000000 0.000000\n0.000000 8.713095 0.000000\n0.000000 1.691377 9.659979\nLi Mn F\n12 4 24\ndirect\n0.010497 0.876033 0.819711 Li\n0.489503 0.876033 0.319711 Li\n0.637030 0.758123 0.644212 Li\n0.862970 0.758123 0.144212 Li\n0.083439 0.574821 0.637021 Li\n0.416561 0.574821 0.137021 Li\n0.583439 0.425179 0.862979 Li\n0.916561 0.425179 0.362979 Li\n0.137030 0.241877 0.855788 Li\n0.362970 0.241877 0.355788 Li\n0.510497 0.123967 0.680289 Li\n0.989503 0.123967 0.180289 Li\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.638860 0.922765 0.849585 F\n0.861140 0.922765 0.349585 F\n0.513231 0.778142 0.158351 F\n0.811695 0.990383 0.078882 F\n0.378473 0.705276 0.456223 F\n0.986769 0.778142 0.658351 F\n0.688305 0.990383 0.578882 F\n0.690149 0.583327 0.980288 F\n0.121527 0.705276 0.956223 F\n0.475854 0.562890 0.701960 F\n0.809851 0.583327 0.480288 F\n0.024146 0.562890 0.201960 F\n0.975854 0.437110 0.798040 F\n0.190149 0.416673 0.519712 F\n0.524146 0.437110 0.298040 F\n0.878473 0.294724 0.043777 F\n0.309851 0.416673 0.019712 F\n0.311695 0.009617 0.421118 F\n0.013231 0.221858 0.341649 F\n0.621527 0.294724 0.543777 F\n0.188305 0.009617 0.921118 F\n0.486769 0.221858 0.841649 F\n0.138860 0.077235 0.650415 F\n0.361140 0.077235 0.150415 F\n",
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}