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{
"id": "mp-1209935",
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"structure_string": "Ni1 Bi12 O20\n1.0\n-5.116375 5.116375 5.116375\n5.116375 -5.116375 5.116375\n5.116375 5.116375 -5.116375\nNi Bi O\n1 12 20\ndirect\n0.000000 0.000000 0.000000 Ni\n0.493884 0.330910 0.190488 Bi\n0.506116 0.696604 0.837026 Bi\n0.859578 0.669090 0.162974 Bi\n0.330910 0.190488 0.493884 Bi\n0.140422 0.303396 0.809512 Bi\n0.696604 0.837026 0.506116 Bi\n0.669090 0.162974 0.859578 Bi\n0.303396 0.809512 0.140422 Bi\n0.190488 0.493884 0.330910 Bi\n0.162974 0.859578 0.669090 Bi\n0.809512 0.140422 0.303396 Bi\n0.837026 0.506116 0.696604 Bi\n0.787830 0.787830 0.787830 O\n0.212170 0.000000 0.000000 O\n0.000000 0.212170 0.000000 O\n0.000000 0.000000 0.212170 O\n0.394419 0.394419 0.394419 O\n0.605581 0.000000 0.000000 O\n0.000000 0.605581 0.000000 O\n0.000000 0.000000 0.605581 O\n0.744721 0.620757 0.384448 O\n0.255279 0.639727 0.876035 O\n0.763692 0.379243 0.123965 O\n0.620757 0.384448 0.744721 O\n0.236308 0.360273 0.615552 O\n0.639727 0.876035 0.255279 O\n0.379243 0.123965 0.763692 O\n0.360273 0.615552 0.236308 O\n0.384448 0.744721 0.620757 O\n0.123965 0.763692 0.379243 O\n0.615552 0.236308 0.360273 O\n0.876035 0.255279 0.639727 O\n",
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"spacegroup": 197
},
{
"id": "mp-1214426",
"created_at": "2022-09-04T14:45:37.788149Z",
"structure_string": "Ca4 Rh6 Pb19\n1.0\n-6.022608 6.022608 6.022608\n6.022608 -6.022608 6.022608\n6.022608 6.022608 -6.022608\nCa Rh Pb\n4 6 19\ndirect\n0.659220 0.659220 0.659220 Ca\n0.340780 0.000000 0.000000 Ca\n0.000000 0.340780 0.000000 Ca\n0.000000 0.000000 0.340780 Ca\n0.383315 0.883315 0.500000 Rh\n0.616685 0.116685 0.500000 Rh\n0.883315 0.500000 0.383315 Rh\n0.116685 0.500000 0.616685 Rh\n0.500000 0.383315 0.883315 Rh\n0.500000 0.616685 0.116685 Rh\n0.692028 0.692028 0.000000 Pb\n0.307972 0.307972 0.000000 Pb\n0.692028 0.000000 0.692028 Pb\n0.307972 0.000000 0.307972 Pb\n0.000000 0.692028 0.692028 Pb\n0.000000 0.307972 0.307972 Pb\n0.000000 0.000000 0.000000 Pb\n0.369099 0.616275 0.318975 Pb\n0.630901 0.949876 0.247176 Pb\n0.702700 0.383725 0.752824 Pb\n0.616275 0.318975 0.369099 Pb\n0.297300 0.050124 0.681025 Pb\n0.949876 0.247176 0.630901 Pb\n0.383725 0.752824 0.702700 Pb\n0.050124 0.681025 0.297300 Pb\n0.318975 0.369099 0.616275 Pb\n0.752824 0.702700 0.383725 Pb\n0.681025 0.297300 0.050124 Pb\n0.247176 0.630901 0.949876 Pb\n",
"nsites": 29,
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"elements": [
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"density": 8.959321091104492,
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"volume": 873.8035029815622,
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"formula_full": "Ca4 Rh6 Pb19",
"formula_reduced": "Ca4Rh6Pb19",
"formula_anonymous": "A4B6C19",
"energy": -122.82284883,
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"updated_at": "2021-11-28T01:37:08.629000Z",
"spacegroup": 197
},
{
"id": "mp-1214246",
"created_at": "2022-09-04T14:46:20.466973Z",
"structure_string": "Bi12 Ir1 O20\n1.0\n-5.178037 5.178037 5.178037\n5.178037 -5.178037 5.178037\n5.178037 5.178037 -5.178037\nBi Ir O\n12 1 20\ndirect\n0.497394 0.335707 0.193860 Bi\n0.502606 0.696466 0.838313 Bi\n0.858153 0.664293 0.161687 Bi\n0.335707 0.193860 0.497394 Bi\n0.141847 0.303534 0.806140 Bi\n0.696466 0.838313 0.502606 Bi\n0.664293 0.161687 0.858153 Bi\n0.303534 0.806140 0.141847 Bi\n0.193860 0.497394 0.335707 Bi\n0.161687 0.858153 0.664293 Bi\n0.806140 0.141847 0.303534 Bi\n0.838313 0.502606 0.696466 Bi\n0.000000 0.000000 0.000000 Ir\n0.385763 0.385763 0.385763 O\n0.614237 0.000000 0.000000 O\n0.000000 0.614237 0.000000 O\n0.000000 0.000000 0.614237 O\n0.739228 0.620896 0.381404 O\n0.260772 0.642176 0.881668 O\n0.760508 0.379104 0.118332 O\n0.620896 0.381404 0.739228 O\n0.239492 0.357824 0.618596 O\n0.642176 0.881668 0.260772 O\n0.379104 0.118332 0.760508 O\n0.357824 0.618596 0.239492 O\n0.381404 0.739228 0.620896 O\n0.118332 0.760508 0.379104 O\n0.618596 0.239492 0.357824 O\n0.881668 0.260772 0.642176 O\n0.781571 0.781571 0.781571 O\n0.218429 0.000000 0.000000 O\n0.000000 0.218429 0.000000 O\n0.000000 0.000000 0.218429 O\n",
"nsites": 33,
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"elements": [
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],
"chemical_system": "Bi-Ir-O",
"density": 9.030176895624908,
"density_atomic": 0.059423537290810534,
"volume": 555.3355034807603,
"volume_molar": 10.134268396929116,
"formula_full": "Bi12 Ir1 O20",
"formula_reduced": "Bi12IrO20",
"formula_anonymous": "AB12C20",
"energy": -204.43904587,
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"updated_at": "2021-11-28T01:37:28.127000Z",
"spacegroup": 197
},
{
"id": "mp-510508",
"created_at": "2022-09-04T14:46:30.102958Z",
"structure_string": "Ba4 Ir6 O18\n1.0\n-4.783652 4.783652 4.783652\n4.783652 -4.783652 4.783652\n4.783652 4.783652 -4.783652\nBa Ir O\n4 6 18\ndirect\n0.000000 0.000000 0.379823 Ba\n0.000000 0.379823 0.000000 Ba\n0.620177 0.620177 0.620177 Ba\n0.379823 0.000000 0.000000 Ba\n0.343863 0.500000 0.843863 Ir\n0.843863 0.343863 0.500000 Ir\n0.500000 0.156137 0.656137 Ir\n0.156137 0.656137 0.500000 Ir\n0.500000 0.843863 0.343863 Ir\n0.656137 0.500000 0.156137 Ir\n0.358870 0.000000 0.358870 O\n0.358870 0.358870 0.000000 O\n0.000000 0.641130 0.641130 O\n0.641130 0.641130 0.000000 O\n0.000000 0.358870 0.358870 O\n0.641130 0.000000 0.641130 O\n0.359489 0.309748 0.637990 O\n0.049740 0.328242 0.690252 O\n0.721498 0.362010 0.671758 O\n0.362010 0.671758 0.721498 O\n0.278502 0.950260 0.640511 O\n0.637990 0.359489 0.309748 O\n0.309748 0.637990 0.359489 O\n0.690252 0.049740 0.328242 O\n0.950260 0.640511 0.278502 O\n0.671758 0.721498 0.362010 O\n0.640511 0.278502 0.950260 O\n0.328242 0.690252 0.049740 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Ir",
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],
"chemical_system": "Ba-Ir-O",
"density": 7.54908293853163,
"density_atomic": 0.06394687198974808,
"volume": 437.8634814927139,
"volume_molar": 9.417412568617065,
"formula_full": "Ba4 Ir6 O18",
"formula_reduced": "Ba2(IrO3)3",
"formula_anonymous": "A2B3C9",
"energy": -202.17059364,
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"updated_at": "2021-11-28T01:37:37.194000Z",
"spacegroup": 197
},
{
"id": "mp-541640",
"created_at": "2022-09-04T14:46:31.228225Z",
"structure_string": "Nd4 Os6 O19\n1.0\n-4.550005 4.550005 4.550005\n4.550005 -4.550005 4.550005\n4.550005 4.550005 -4.550005\nNd Os O\n4 6 19\ndirect\n0.000000 0.000000 0.308017 Nd\n0.000000 0.308017 0.000000 Nd\n0.691983 0.691983 0.691983 Nd\n0.308017 0.000000 0.000000 Nd\n0.362329 0.500000 0.862329 Os\n0.862329 0.362329 0.500000 Os\n0.500000 0.137671 0.637671 Os\n0.137671 0.637671 0.500000 Os\n0.500000 0.862329 0.362329 Os\n0.637671 0.500000 0.137671 Os\n0.321622 0.000000 0.321622 O\n0.321622 0.321622 0.000000 O\n0.000000 0.678378 0.678378 O\n0.678378 0.678378 0.000000 O\n0.000000 0.321622 0.321622 O\n0.678378 0.000000 0.678378 O\n0.000000 0.000000 0.000000 O\n0.347411 0.288947 0.624208 O\n0.058464 0.335261 0.711053 O\n0.723203 0.375792 0.664739 O\n0.375792 0.664739 0.723203 O\n0.276797 0.941536 0.652589 O\n0.624208 0.347411 0.288947 O\n0.288947 0.624208 0.347411 O\n0.711053 0.058464 0.335261 O\n0.941536 0.652589 0.276797 O\n0.664739 0.723203 0.375792 O\n0.652589 0.276797 0.941536 O\n0.335261 0.711053 0.058464 O\n",
"nsites": 29,
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"elements": [
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],
"chemical_system": "Nd-O-Os",
"density": 8.912651519903942,
"density_atomic": 0.07696661468080519,
"volume": 376.7867421513649,
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"formula_full": "Nd4 Os6 O19",
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"spacegroup": 197
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{
"id": "mp-1214919",
"created_at": "2022-09-04T14:46:55.025371Z",
"structure_string": "Al1 Bi12 O20\n1.0\n-5.096911 5.096911 5.096911\n5.096911 -5.096911 5.096911\n5.096911 5.096911 -5.096911\nAl Bi O\n1 12 20\ndirect\n0.000000 0.000000 0.000000 Al\n0.813348 0.672877 0.508315 Bi\n0.186652 0.694967 0.859529 Bi\n0.835438 0.327123 0.140471 Bi\n0.672877 0.508315 0.813348 Bi\n0.164562 0.305033 0.491685 Bi\n0.694967 0.859529 0.186652 Bi\n0.327123 0.140471 0.835438 Bi\n0.305033 0.491685 0.164562 Bi\n0.508315 0.813348 0.672877 Bi\n0.140471 0.835438 0.327123 Bi\n0.491685 0.164562 0.305033 Bi\n0.859529 0.186652 0.694967 Bi\n0.204278 0.204278 0.204278 O\n0.795722 0.000000 0.000000 O\n0.000000 0.795722 0.000000 O\n0.000000 0.000000 0.795722 O\n0.644742 0.768562 0.386770 O\n0.355258 0.742028 0.123820 O\n0.618208 0.231438 0.876180 O\n0.768562 0.386770 0.644742 O\n0.381792 0.257972 0.613230 O\n0.742028 0.123820 0.355258 O\n0.231438 0.876180 0.618208 O\n0.257972 0.613230 0.381792 O\n0.386770 0.644742 0.768562 O\n0.876180 0.618208 0.231438 O\n0.613230 0.381792 0.257972 O\n0.123820 0.355258 0.742028 O\n0.611619 0.611619 0.611619 O\n0.388381 0.000000 0.000000 O\n0.000000 0.388381 0.000000 O\n0.000000 0.000000 0.388381 O\n",
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"density": 8.95021884612526,
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"volume": 529.6404451676653,
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"formula_full": "Al1 Bi12 O20",
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"energy": -206.42428202,
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"spacegroup": 197
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{
"id": "mp-541611",
"created_at": "2022-09-04T14:46:55.606945Z",
"structure_string": "La4 Ru6 O19\n1.0\n-4.545278 4.545278 4.545278\n4.545278 -4.545278 4.545278\n4.545278 4.545278 -4.545278\nLa Ru O\n4 6 19\ndirect\n0.000000 0.000000 0.319008 La\n0.000000 0.319008 0.000000 La\n0.680992 0.680992 0.680992 La\n0.319008 0.000000 0.000000 La\n0.362134 0.500000 0.862134 Ru\n0.862134 0.362134 0.500000 Ru\n0.500000 0.137866 0.637866 Ru\n0.137866 0.637866 0.500000 Ru\n0.500000 0.862134 0.362134 Ru\n0.637866 0.500000 0.137866 Ru\n0.326337 0.000000 0.326337 O\n0.326337 0.326337 0.000000 O\n0.000000 0.673663 0.673663 O\n0.673663 0.673663 0.000000 O\n0.000000 0.326337 0.326337 O\n0.673663 0.000000 0.673663 O\n0.000000 0.000000 0.000000 O\n0.358370 0.299890 0.626830 O\n0.058481 0.326940 0.700110 O\n0.731540 0.373170 0.673060 O\n0.373170 0.673060 0.731540 O\n0.268460 0.941519 0.641630 O\n0.626830 0.358370 0.299890 O\n0.299890 0.626830 0.358370 O\n0.700110 0.058481 0.326940 O\n0.941519 0.641630 0.268460 O\n0.673060 0.731540 0.373170 O\n0.641630 0.268460 0.941519 O\n0.326940 0.700110 0.058481 O\n",
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"elements": [
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],
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"density": 6.481130307486791,
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"volume": 375.6136305505552,
"volume_molar": 7.799993636379584,
"formula_full": "La4 Ru6 O19",
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"energy": -236.64140212,
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"spacegroup": 197
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{
"id": "mp-1209945",
"created_at": "2022-09-04T14:47:14.435367Z",
"structure_string": "Nd4 Re6 O19\n1.0\n-4.523799 4.523799 4.523799\n4.523799 -4.523799 4.523799\n4.523799 4.523799 -4.523799\nNd Re O\n4 6 19\ndirect\n0.688229 0.688229 0.688229 Nd\n0.311771 0.000000 0.000000 Nd\n0.000000 0.311771 0.000000 Nd\n0.000000 0.000000 0.311771 Nd\n0.366566 0.866566 0.500000 Re\n0.633434 0.133434 0.500000 Re\n0.866566 0.500000 0.366566 Re\n0.133434 0.500000 0.633434 Re\n0.500000 0.366566 0.866566 Re\n0.500000 0.633434 0.133434 Re\n0.680666 0.680666 0.000000 O\n0.319334 0.319334 0.000000 O\n0.680666 0.000000 0.680666 O\n0.319334 0.000000 0.319334 O\n0.000000 0.680666 0.680666 O\n0.000000 0.319334 0.319334 O\n0.000000 0.000000 0.000000 O\n0.358538 0.620762 0.302372 O\n0.641462 0.943834 0.262224 O\n0.681609 0.379238 0.737776 O\n0.620762 0.302372 0.358538 O\n0.318391 0.056166 0.697628 O\n0.943834 0.262224 0.641462 O\n0.379238 0.737776 0.681609 O\n0.056166 0.697628 0.318391 O\n0.302372 0.358538 0.620762 O\n0.737776 0.681609 0.379238 O\n0.697628 0.318391 0.056166 O\n0.262224 0.641462 0.943834 O\n",
"nsites": 29,
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"formula_full": "Nd4 Re6 O19",
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{
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