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{
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{
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"structure_string": "Ba1 Nd1 Fe4 O12\n1.0\n5.481917 0.000000 0.000000\n0.000000 5.481917 0.000000\n-0.000000 0.000000 7.722432\nBa Nd Fe O\n1 1 4 12\ndirect\n0.500000 0.500000 -0.000000 Ba\n0.000000 -0.000000 0.500000 Nd\n0.000000 0.500000 0.750044 Fe\n-0.000000 0.500000 0.249956 Fe\n0.500000 0.000000 0.249956 Fe\n0.500000 -0.000000 0.750044 Fe\n0.240408 0.240408 0.264131 O\n0.240408 0.240408 0.735869 O\n0.759592 0.759592 0.735869 O\n0.759592 0.759592 0.264131 O\n0.759592 0.240408 0.735869 O\n0.759592 0.240408 0.264131 O\n0.240408 0.759592 0.735869 O\n0.240408 0.759592 0.264131 O\n0.000000 0.500000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 -0.000000 -0.000000 O\n",
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"formula_full": "Ba1 Nd1 Fe4 O12",
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{
"id": "mp-1225959",
"created_at": "2022-09-04T14:43:39.343319Z",
"structure_string": "Cs2 Mg2 Ni2 F12\n1.0\n-3.645251 3.698621 5.197939\n3.645251 -3.698621 5.197939\n3.645251 3.698621 -5.197939\nCs Mg Ni F\n2 2 2 12\ndirect\n0.371775 0.621775 0.750000 Cs\n0.628225 0.378225 0.250000 Cs\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.318021 0.068021 0.250000 F\n0.930793 0.680793 0.250000 F\n0.325938 0.692633 0.261692 F\n0.930940 0.064245 0.238308 F\n0.325938 0.064245 0.633305 F\n0.930940 0.692633 0.866695 F\n0.681979 0.931979 0.750000 F\n0.069207 0.319207 0.750000 F\n0.674062 0.307367 0.738308 F\n0.069060 0.935755 0.761692 F\n0.674062 0.935755 0.366695 F\n0.069060 0.307367 0.133305 F\n",
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{
"id": "mp-1215812",
"created_at": "2022-09-04T14:43:39.568930Z",
"structure_string": "Y1 V2 Fe10 N1\n1.0\n0.000000 0.000000 4.749009\n-4.299619 4.257423 2.374505\n-4.299619 -4.257423 -2.374505\nY V Fe N\n1 2 10 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.359047 0.359047 V\n0.000000 0.640953 0.640953 V\n0.724665 0.775335 0.224665 Fe\n0.275335 0.224665 0.775335 Fe\n0.500000 0.776799 0.776799 Fe\n0.500000 0.223201 0.223201 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.639337 0.360663 0.639337 Fe\n0.360663 0.639337 0.360663 Fe\n0.500000 0.000000 0.000000 N\n",
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{
"id": "mp-1177824",
"created_at": "2022-09-04T14:43:39.401438Z",
"structure_string": "Li32 Ti13 Cr3 O48\n1.0\n5.087419 0.000000 0.000000\n-0.016889 8.845982 0.000000\n-1.586280 -2.914750 19.368627\nLi Ti Cr O\n32 13 3 48\ndirect\n0.987563 0.168698 0.249505 Li\n0.873888 0.375717 0.375181 Li\n0.751439 0.249453 0.999441 Li\n0.742057 0.920733 0.999870 Li\n0.988629 0.169867 0.750051 Li\n0.756029 0.578190 0.499178 Li\n0.874125 0.372969 0.874687 Li\n0.755648 0.249873 0.500169 Li\n0.738513 0.920499 0.500049 Li\n0.624785 0.124984 0.124937 Li\n0.759101 0.579507 0.999895 Li\n0.510083 0.331769 0.250541 Li\n0.623846 0.125561 0.625277 Li\n0.499159 0.000344 0.250220 Li\n0.487733 0.668851 0.250508 Li\n0.507428 0.328809 0.749375 Li\n0.374242 0.873764 0.374922 Li\n0.506159 0.999766 0.750178 Li\n0.251799 0.750168 0.000208 Li\n0.487922 0.669826 0.749688 Li\n0.240855 0.421325 0.000265 Li\n0.373555 0.875537 0.875202 Li\n0.260315 0.081322 0.500506 Li\n0.251177 0.749562 0.499806 Li\n0.125089 0.624999 0.125040 Li\n0.240698 0.420278 0.500316 Li\n0.011068 0.830682 0.249940 Li\n0.255576 0.077984 0.999214 Li\n0.124346 0.623526 0.624783 Li\n0.004342 0.499456 0.249995 Li\n0.010511 0.831656 0.750533 Li\n0.999761 0.499613 0.749742 Li\n0.871858 0.708589 0.373345 Ti\n0.879518 0.041301 0.374530 Ti\n0.880817 0.710876 0.877136 Ti\n0.626214 0.790861 0.125190 Ti\n0.624517 0.459021 0.125127 Ti\n0.630667 0.790499 0.624430 Ti\n0.622538 0.457792 0.623324 Ti\n0.379895 0.211452 0.377186 Ti\n0.380529 0.540690 0.874241 Ti\n0.371305 0.207927 0.873189 Ti\n0.124209 0.958950 0.125015 Ti\n0.126539 0.290563 0.124838 Ti\n0.130849 0.961059 0.627145 Ti\n0.870720 0.039964 0.874969 Cr\n0.371017 0.540240 0.375193 Cr\n0.121578 0.290249 0.625168 Cr\n0.962838 0.106038 0.068580 O\n0.928680 0.784490 0.068468 O\n0.928134 0.427130 0.067202 O\n0.965140 0.112499 0.569581 O\n0.821503 0.965513 0.181738 O\n0.822001 0.322954 0.182678 O\n0.927098 0.785792 0.568100 O\n0.924869 0.428850 0.567282 O\n0.786834 0.643702 0.181522 O\n0.713111 0.855832 0.318266 O\n0.821483 0.965753 0.681570 O\n0.830633 0.320937 0.681958 O\n0.674004 0.533148 0.319516 O\n0.677583 0.177317 0.317357 O\n0.783502 0.643514 0.681709 O\n0.714983 0.862458 0.819478 O\n0.462947 0.606122 0.068518 O\n0.568367 0.712237 0.430699 O\n0.571143 0.073610 0.432938 O\n0.676641 0.535865 0.817914 O\n0.674547 0.178683 0.817161 O\n0.428247 0.927360 0.067503 O\n0.428253 0.284338 0.068134 O\n0.540747 0.392487 0.431959 O\n0.463210 0.605666 0.568332 O\n0.571208 0.715695 0.931490 O\n0.580811 0.070895 0.931864 O\n0.321816 0.822811 0.182676 O\n0.321629 0.465435 0.181574 O\n0.427686 0.927301 0.567147 O\n0.424086 0.283064 0.569439 O\n0.533691 0.393408 0.931428 O\n0.286584 0.144196 0.181610 O\n0.215439 0.362208 0.319604 O\n0.321269 0.823781 0.682861 O\n0.318073 0.462246 0.680535 O\n0.174657 0.678671 0.317276 O\n0.177184 0.036034 0.318380 O\n0.290311 0.142471 0.681843 O\n0.212754 0.355679 0.818199 O\n0.080906 0.570960 0.431843 O\n0.071279 0.215819 0.431775 O\n0.177315 0.677190 0.817063 O\n0.173862 0.033029 0.819366 O\n0.033398 0.893492 0.431747 O\n0.070570 0.573438 0.932627 O\n0.068056 0.212160 0.930475 O\n0.040703 0.892401 0.931770 O\n",
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"formula_full": "Li32 Ti13 Cr3 O48",
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{
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"structure_string": "Zn8 Ga8 N8 O8\n1.0\n3.268786 -5.661703 0.000000\n3.268786 5.661703 0.000000\n0.000000 0.000000 10.554139\nZn Ga N O\n8 8 8 8\ndirect\n0.000000 0.000000 0.996511 Zn\n0.160698 0.321397 0.737637 Zn\n0.160698 0.839302 0.737637 Zn\n0.008240 0.504120 0.490176 Zn\n0.678603 0.839302 0.737637 Zn\n0.495880 0.991760 0.490176 Zn\n0.666667 0.333333 0.255131 Zn\n0.495880 0.504120 0.490176 Zn\n0.666667 0.333333 0.749213 Ga\n0.502449 0.004898 0.007338 Ga\n0.995102 0.497551 0.007338 Ga\n0.172750 0.345500 0.256185 Ga\n0.000000 0.000000 0.495791 Ga\n0.654500 0.827250 0.256185 Ga\n0.172750 0.827250 0.256185 Ga\n0.502449 0.497551 0.007338 Ga\n0.000000 0.000000 0.681994 N\n0.161343 0.838657 0.435167 N\n0.161343 0.322685 0.435167 N\n0.496294 0.503706 0.186460 N\n0.677315 0.838657 0.435167 N\n0.666667 0.333333 0.937475 N\n0.007412 0.503706 0.186460 N\n0.496294 0.992588 0.186460 N\n0.506730 0.493270 0.698222 O\n0.174217 0.825783 0.943893 O\n0.666667 0.333333 0.446379 O\n0.000000 0.000000 0.188254 O\n0.506730 0.013460 0.698222 O\n0.651566 0.825783 0.943893 O\n0.174217 0.348434 0.943893 O\n0.986540 0.493270 0.698222 O\n",
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{
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"structure_string": "Ce6 Cu2 Ge2 S14\n1.0\n5.098950 -8.831641 0.000000\n5.098950 8.831641 0.000000\n0.000000 0.000000 5.863652\nCe Cu Ge S\n6 2 2 14\ndirect\n0.770129 0.643415 0.250722 Ce\n0.356585 0.126714 0.250722 Ce\n0.126714 0.770129 0.750722 Ce\n0.643415 0.873286 0.750722 Ce\n0.873286 0.229871 0.250722 Ce\n0.229871 0.356585 0.750722 Ce\n0.000000 0.000000 0.223020 Cu\n0.000000 0.000000 0.723020 Cu\n0.666667 0.333333 0.831644 Ge\n0.333333 0.666667 0.331644 Ge\n0.666667 0.333333 0.454353 S\n0.519793 0.416944 0.986247 S\n0.250873 0.088996 0.735359 S\n0.583056 0.102849 0.986247 S\n0.749127 0.911004 0.235359 S\n0.911004 0.161877 0.735359 S\n0.088996 0.838123 0.235359 S\n0.838123 0.749127 0.735359 S\n0.333333 0.666667 0.954353 S\n0.161877 0.250873 0.235359 S\n0.102849 0.519793 0.486247 S\n0.480207 0.583056 0.486247 S\n0.897151 0.480207 0.986247 S\n0.416944 0.897151 0.486247 S\n",
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{
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"structure_string": "Sr4 Cr2 Cu4 O14\n1.0\n-2.580587 2.655392 12.536070\n2.580587 -2.655392 12.536070\n2.580587 2.655392 -12.536070\nSr Cr Cu O\n4 2 4 14\ndirect\n0.636584 0.624802 0.970927 Sr\n0.363416 0.334343 0.988218 Sr\n0.153875 0.124802 0.988218 Sr\n0.846125 0.834343 0.970927 Sr\n0.181637 0.797779 0.479416 Cr\n0.818363 0.297779 0.616142 Cr\n0.563306 0.038674 0.479889 Cu\n0.436694 0.916584 0.475368 Cu\n0.058785 0.538674 0.475368 Cu\n0.941215 0.416584 0.479889 Cu\n0.858790 0.654047 0.012837 O\n0.141210 0.154047 0.795257 O\n0.326009 0.303345 0.478423 O\n0.673991 0.152414 0.977336 O\n0.324922 0.803345 0.977336 O\n0.675078 0.652414 0.478423 O\n0.827838 0.805510 0.477536 O\n0.172162 0.649698 0.977672 O\n0.827975 0.305510 0.977672 O\n0.172025 0.149698 0.477536 O\n0.229285 0.646101 0.502916 O\n0.770715 0.273630 0.416816 O\n0.643185 0.146101 0.416816 O\n0.356815 0.773630 0.502916 O\n",
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{
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],
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"formula_full": "Li2 Cr5 P4 O16",
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},
{
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],
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"formula_full": "Cd1 Ga2 Se2 S2",
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},
{
"id": "mp-757120",
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"structure_string": "Li4 Fe4 Si16 O40\n1.0\n7.405290 0.000000 0.000000\n0.000000 7.405290 0.000000\n0.000000 0.000000 14.776791\nLi Fe Si O\n4 4 16 40\ndirect\n0.500000 0.000000 0.058750 Li\n0.500000 0.000000 0.558750 Li\n0.000000 0.500000 0.441250 Li\n0.000000 0.500000 0.941250 Li\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.235161 0.853250 0.355104 Si\n0.235161 0.146750 0.855104 Si\n0.353250 0.735161 0.855104 Si\n0.353250 0.264839 0.355104 Si\n0.646750 0.264839 0.855104 Si\n0.646750 0.735161 0.355104 Si\n0.764839 0.853250 0.855104 Si\n0.764839 0.146750 0.355104 Si\n0.735161 0.646750 0.144896 Si\n0.735161 0.353250 0.644896 Si\n0.853250 0.235161 0.144896 Si\n0.853250 0.764839 0.644896 Si\n0.146750 0.764839 0.144896 Si\n0.146750 0.235161 0.644896 Si\n0.264839 0.646750 0.644896 Si\n0.264839 0.353250 0.144896 Si\n0.241876 0.569756 0.127195 O\n0.241876 0.430244 0.627195 O\n0.208754 0.916881 0.072217 O\n0.208754 0.083119 0.572217 O\n0.319450 0.319450 0.250000 O\n0.319450 0.680550 0.750000 O\n0.416881 0.708754 0.572217 O\n0.416881 0.291246 0.072217 O\n0.430244 0.758124 0.372805 O\n0.430244 0.241876 0.872805 O\n0.569756 0.241876 0.372805 O\n0.569756 0.758124 0.872805 O\n0.583119 0.291246 0.572217 O\n0.583119 0.708754 0.072217 O\n0.680550 0.680550 0.250000 O\n0.680550 0.319450 0.750000 O\n0.791246 0.083119 0.072217 O\n0.791246 0.916881 0.572217 O\n0.758124 0.430244 0.127195 O\n0.758124 0.569756 0.627195 O\n0.741876 0.069756 0.872805 O\n0.741876 0.930244 0.372805 O\n0.708754 0.583119 0.427783 O\n0.708754 0.416881 0.927783 O\n0.819450 0.819450 0.750000 O\n0.819450 0.180550 0.250000 O\n0.916881 0.791246 0.927783 O\n0.916881 0.208754 0.427783 O\n0.930244 0.741876 0.127195 O\n0.930244 0.258124 0.627195 O\n0.069756 0.258124 0.127195 O\n0.069756 0.741876 0.627195 O\n0.083119 0.791246 0.427783 O\n0.083119 0.208754 0.927783 O\n0.180550 0.819450 0.250000 O\n0.180550 0.180550 0.750000 O\n0.291246 0.416881 0.427783 O\n0.291246 0.583119 0.927783 O\n0.258124 0.069756 0.372805 O\n0.258124 0.930244 0.872805 O\n",
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],
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"volume": 810.3343931961689,
"volume_molar": 7.624918403900805,
"formula_full": "Li4 Fe4 Si16 O40",
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"spacegroup": 130
},
{
"id": "mp-1178077",
"created_at": "2022-09-04T14:43:39.195222Z",
"structure_string": "Li24 Mn1 Cr11 O36\n1.0\n4.318915 7.638809 0.000000\n-4.318915 7.638809 0.000000\n0.000000 1.521495 9.575204\nLi Mn Cr O\n24 1 11 36\ndirect\n0.825023 0.008432 0.249146 Li\n0.749719 0.250281 0.000000 Li\n0.667578 0.166505 0.749773 Li\n0.583718 0.082905 0.499495 Li\n0.505193 0.327817 0.251313 Li\n0.500251 0.999667 0.249797 Li\n0.340545 0.158325 0.750856 Li\n0.326342 0.508364 0.749563 Li\n0.251892 0.748108 0.500000 Li\n0.159900 0.341424 0.249690 Li\n0.167605 0.666104 0.250017 Li\n0.084169 0.582823 0.999539 Li\n0.008039 0.825806 0.749685 Li\n0.000333 0.499749 0.750203 Li\n0.991568 0.174977 0.750854 Li\n0.917095 0.416282 0.500505 Li\n0.841675 0.659455 0.249144 Li\n0.833495 0.332422 0.250227 Li\n0.672183 0.494807 0.748687 Li\n0.658576 0.840100 0.750310 Li\n0.491636 0.673658 0.250437 Li\n0.417177 0.915831 0.000461 Li\n0.333896 0.832395 0.749983 Li\n0.174194 0.991961 0.250315 Li\n0.582601 0.417399 0.500000 Mn\n0.922772 0.077228 0.500000 Cr\n0.421389 0.578611 0.000000 Cr\n0.412551 0.254515 0.999874 Cr\n0.255023 0.414974 0.499111 Cr\n0.245515 0.089178 0.500768 Cr\n0.078894 0.921106 0.000000 Cr\n0.088218 0.245239 0.999914 Cr\n0.910822 0.754485 0.499232 Cr\n0.754761 0.911782 0.000086 Cr\n0.745485 0.587449 0.000126 Cr\n0.585026 0.744977 0.500889 Cr\n0.885473 0.023931 0.886811 O\n0.714212 0.214766 0.386299 O\n0.618721 0.118668 0.113852 O\n0.548269 0.048317 0.885816 O\n0.524042 0.385657 0.886725 O\n0.452873 0.310218 0.611090 O\n0.308995 0.448018 0.112935 O\n0.382440 0.527219 0.386424 O\n0.281437 0.142771 0.112971 O\n0.356665 0.219893 0.386942 O\n0.214646 0.714810 0.886057 O\n0.219152 0.357532 0.886235 O\n0.191009 0.051991 0.886705 O\n0.143619 0.282162 0.613474 O\n0.117899 0.617718 0.614143 O\n0.976069 0.114527 0.113189 O\n0.047766 0.548184 0.385541 O\n0.053007 0.190022 0.386876 O\n0.948009 0.808991 0.113295 O\n0.951683 0.451731 0.114184 O\n0.022826 0.886028 0.385998 O\n0.881332 0.381279 0.886148 O\n0.857229 0.718563 0.887029 O\n0.809978 0.946993 0.613124 O\n0.780107 0.643335 0.613058 O\n0.785234 0.285788 0.613701 O\n0.642468 0.780848 0.113765 O\n0.717838 0.856381 0.386526 O\n0.614343 0.475958 0.113275 O\n0.689782 0.547127 0.388910 O\n0.551982 0.691005 0.887065 O\n0.472781 0.617560 0.613576 O\n0.451816 0.952234 0.614459 O\n0.382282 0.882101 0.385857 O\n0.285190 0.785354 0.113943 O\n0.113972 0.977174 0.614002 O\n",
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"formula_full": "Li24 Mn1 Cr11 O36",
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}
]
}