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{
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{
"id": "mp-781079",
"created_at": "2022-09-04T14:47:59.592868Z",
"structure_string": "Li9 Mn12 B12 O36\n1.0\n9.089673 0.000000 0.000000\n4.512819 7.927224 0.000000\n0.242238 0.185324 10.381339\nLi Mn B O\n9 12 12 36\ndirect\n0.615064 0.609402 0.093900 Li\n0.712896 0.729409 0.319592 Li\n0.748065 0.690862 0.850659 Li\n0.941319 0.947794 0.603323 Li\n0.035637 0.078113 0.354549 Li\n0.057549 0.042612 0.821606 Li\n0.286874 0.279402 0.585542 Li\n0.365782 0.401933 0.324833 Li\n0.402947 0.380302 0.841225 Li\n0.256861 0.963228 0.119439 Mn\n0.394432 0.727160 0.865286 Mn\n0.609889 0.905929 0.615288 Mn\n0.691263 0.399258 0.375366 Mn\n0.980352 0.599957 0.116362 Mn\n0.927081 0.313165 0.621711 Mn\n0.050417 0.740769 0.366669 Mn\n0.077706 0.365093 0.879568 Mn\n0.299767 0.610522 0.612164 Mn\n0.387019 0.056912 0.361037 Mn\n0.604005 0.265733 0.119676 Mn\n0.713000 0.038636 0.867128 Mn\n0.267918 0.960119 0.620792 B\n0.383793 0.729936 0.368985 B\n0.614665 0.929954 0.111527 B\n0.726846 0.381624 0.869070 B\n0.918176 0.300301 0.138727 B\n0.965975 0.599416 0.632079 B\n0.049649 0.404316 0.375425 B\n0.066572 0.717071 0.869322 B\n0.278348 0.622969 0.122318 B\n0.390779 0.050238 0.874365 B\n0.618501 0.254984 0.632923 B\n0.716773 0.053690 0.381999 B\n0.275313 0.900146 0.341006 O\n0.280721 0.988082 0.906256 O\n0.361212 0.708202 0.077824 O\n0.362442 0.791936 0.660828 O\n0.555513 0.658579 0.364855 O\n0.561581 0.933919 0.842908 O\n0.647725 0.948614 0.409412 O\n0.649585 0.550105 0.892641 O\n0.712697 0.758378 0.125403 O\n0.712972 0.323330 0.577727 O\n0.746076 0.384843 0.170566 O\n0.799030 0.673603 0.663616 O\n0.886074 0.993611 0.404616 O\n0.892479 0.296479 0.814278 O\n0.966556 0.562915 0.310979 O\n0.988616 0.627066 0.923668 O\n0.946293 0.342736 0.429517 O\n0.972096 0.887589 0.848770 O\n0.018917 0.136582 0.171365 O\n0.042903 0.684744 0.576946 O\n0.984782 0.390346 0.071987 O\n0.064738 0.422795 0.659921 O\n0.103083 0.719844 0.154121 O\n0.093394 0.046239 0.629328 O\n0.220725 0.317882 0.387898 O\n0.235957 0.623006 0.833824 O\n0.312551 0.626771 0.402702 O\n0.334680 0.218218 0.871667 O\n0.357217 0.452481 0.138795 O\n0.355441 0.041973 0.577332 O\n0.451409 0.017107 0.159421 O\n0.446870 0.350797 0.642298 O\n0.611239 0.217408 0.334536 O\n0.647451 0.287846 0.901405 O\n0.683313 0.025453 0.052561 O\n0.703485 0.084474 0.675588 O\n",
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],
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"formula_full": "Li9 Mn12 B12 O36",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
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"updated_at": "2021-11-28T01:38:28.602000Z",
"spacegroup": 1
},
{
"id": "mp-1176774",
"created_at": "2022-09-04T14:46:20.552326Z",
"structure_string": "Li1 Cr2 O4\n1.0\n-5.254628 0.009074 0.006277\n-0.000026 -1.522872 2.502718\n-1.760001 4.115627 2.536254\nLi Cr O\n1 2 4\ndirect\n0.000000 0.500000 0.500000 Li\n0.499994 0.000002 0.500000 Cr\n0.499999 0.499998 0.000002 Cr\n0.711974 0.002101 0.745438 O\n0.703256 0.496349 0.273334 O\n0.296748 0.503648 0.726663 O\n0.288029 0.997902 0.254562 O\n",
"nsites": 7,
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"elements": [
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],
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"density": 3.9062552994617534,
"density_atomic": 0.09413330006030282,
"volume": 74.36263251703407,
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"formula_full": "Li1 Cr2 O4",
"formula_reduced": "LiCr2O4",
"formula_anonymous": "AB2C4",
"energy": -56.41599606,
"energy_per_atom": -8.059428008571428,
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"updated_at": "2021-11-28T01:37:24.864000Z",
"spacegroup": 10
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{
"id": "mp-8796",
"created_at": "2022-09-04T14:42:28.402434Z",
"structure_string": "Sr8 Li4 Sc4 B16 O40\n1.0\n5.273318 0.000000 0.000000\n0.000000 12.758645 0.000000\n0.000000 6.450159 12.351786\nSr Li Sc B O\n8 4 4 16 40\ndirect\n0.932679 0.971837 0.876384 Sr\n0.567321 0.971837 0.376384 Sr\n0.067321 0.028163 0.123616 Sr\n0.432679 0.028163 0.623616 Sr\n0.116921 0.330911 0.850834 Sr\n0.616921 0.669089 0.649166 Sr\n0.883079 0.669089 0.149166 Sr\n0.383079 0.330911 0.350834 Sr\n0.102997 0.521967 0.599521 Li\n0.397003 0.521967 0.099521 Li\n0.897003 0.478033 0.400479 Li\n0.602997 0.478033 0.900479 Li\n0.068915 0.752210 0.382687 Sc\n0.568915 0.247790 0.117313 Sc\n0.931085 0.247790 0.617313 Sc\n0.431085 0.752210 0.882687 Sc\n0.360902 0.604187 0.294310 B\n0.109029 0.856915 0.550539 B\n0.390971 0.856915 0.050539 B\n0.890971 0.143085 0.449461 B\n0.639098 0.395813 0.705690 B\n0.139098 0.604187 0.794310 B\n0.609029 0.143085 0.949461 B\n0.860902 0.395813 0.205690 B\n0.920090 0.627912 0.949331 B\n0.420090 0.372088 0.550669 B\n0.579910 0.627912 0.449331 B\n0.079910 0.372088 0.050669 B\n0.440580 0.144001 0.771631 B\n0.940580 0.855999 0.728369 B\n0.559420 0.855999 0.228369 B\n0.059420 0.144001 0.271631 B\n0.591438 0.426789 0.784462 O\n0.573260 0.600945 0.361125 O\n0.926740 0.600945 0.861125 O\n0.426740 0.399055 0.638875 O\n0.211634 0.140715 0.726457 O\n0.711634 0.859285 0.773543 O\n0.788366 0.859285 0.273543 O\n0.288366 0.140715 0.226457 O\n0.908562 0.426789 0.284462 O\n0.073260 0.399055 0.138875 O\n0.408562 0.573211 0.215538 O\n0.091438 0.573211 0.715538 O\n0.161426 0.873299 0.771004 O\n0.661426 0.126701 0.728996 O\n0.838574 0.126701 0.228996 O\n0.338574 0.873299 0.271004 O\n0.185268 0.376722 0.505782 O\n0.685268 0.623278 0.994218 O\n0.814732 0.623278 0.494218 O\n0.314732 0.376722 0.005782 O\n0.002565 0.142734 0.538779 O\n0.502565 0.857266 0.961221 O\n0.997435 0.857266 0.461221 O\n0.497435 0.142734 0.038779 O\n0.626696 0.362974 0.185331 O\n0.126696 0.637026 0.314669 O\n0.373304 0.637026 0.814669 O\n0.873304 0.362974 0.685331 O\n0.639939 0.128124 0.439496 O\n0.139939 0.871876 0.060504 O\n0.360061 0.871876 0.560504 O\n0.860061 0.128124 0.939496 O\n0.630952 0.340631 0.512483 O\n0.130952 0.659369 0.987517 O\n0.429599 0.157857 0.866228 O\n0.869048 0.340631 0.012483 O\n0.070401 0.157857 0.366228 O\n0.570401 0.842143 0.133772 O\n0.929599 0.842143 0.633772 O\n0.369048 0.659369 0.487517 O\n",
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"elements": [
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],
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"density_atomic": 0.08663915788857866,
"volume": 831.0330081069671,
"volume_molar": 6.950830209758858,
"formula_full": "Sr8 Li4 Sc4 B16 O40",
"formula_reduced": "Sr2LiSc(B2O5)2",
"formula_anonymous": "ABC2D4E10",
"energy": -580.2822024700001,
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"updated_at": "2021-11-28T01:35:49.523000Z",
"spacegroup": 14
},
{
"id": "mp-19864",
"created_at": "2022-09-04T14:48:05.565499Z",
"structure_string": "Ca2 Fe1 W1 O6\n1.0\n-2.817837 2.893239 3.923543\n2.817837 -2.893239 3.923543\n2.817837 2.893239 -3.923543\nCa Fe W O\n2 1 1 6\ndirect\n0.291056 0.749603 0.541453 Ca\n0.791850 0.250397 0.541453 Ca\n0.482453 0.500000 0.982453 Fe\n0.976500 0.000000 0.976500 W\n0.716813 0.753770 0.963043 O\n0.209273 0.246230 0.963043 O\n0.199671 0.252586 0.452258 O\n0.199671 0.747414 0.947085 O\n0.722356 0.230701 0.953057 O\n0.722356 0.769299 0.491654 O\n",
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"elements": [
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"O"
],
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"volume": 127.94949789830633,
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"formula_full": "Ca2 Fe1 W1 O6",
"formula_reduced": "Ca2FeWO6",
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"energy": -80.59492791,
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{
"id": "mp-556765",
"created_at": "2022-09-04T14:42:41.396656Z",
"structure_string": "Na2 Fe4 Mo6 O24\n1.0\n-6.973762 0.000000 0.000000\n-0.211311 -6.993796 0.000000\n2.765501 2.670789 11.283811\nNa Fe Mo O\n2 4 6 24\ndirect\n0.819734 0.397562 0.868046 Na\n0.180266 0.602438 0.131954 Na\n0.302237 0.297318 0.591104 Fe\n0.670744 0.307585 0.188619 Fe\n0.697763 0.702682 0.408896 Fe\n0.329256 0.692415 0.811381 Fe\n0.247469 0.754692 0.500026 Mo\n0.805012 0.798920 0.743333 Mo\n0.347314 0.250141 0.893002 Mo\n0.194988 0.201080 0.256667 Mo\n0.652686 0.749859 0.106998 Mo\n0.752531 0.245308 0.499974 Mo\n0.643435 0.631305 0.232427 O\n0.691923 0.005264 0.165368 O\n0.151011 0.345533 0.957153 O\n0.723948 0.399250 0.392904 O\n0.260807 0.263837 0.419706 O\n0.308077 0.994736 0.834632 O\n0.378872 0.296077 0.199342 O\n0.739193 0.736163 0.580294 O\n0.423213 0.704944 0.997815 O\n0.994776 0.738956 0.421492 O\n0.397524 0.676325 0.394747 O\n0.175462 0.945018 0.208003 O\n0.848989 0.654467 0.042847 O\n0.681229 0.997720 0.422564 O\n0.356565 0.368695 0.767573 O\n0.970343 0.321753 0.205736 O\n0.602476 0.323675 0.605253 O\n0.318771 0.002280 0.577436 O\n0.621128 0.703923 0.800658 O\n0.824538 0.054982 0.791997 O\n0.276052 0.600750 0.607096 O\n0.576787 0.295056 0.002185 O\n0.029657 0.678247 0.794264 O\n0.005224 0.261044 0.578508 O\n",
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"volume": 550.3460900097492,
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"formula_full": "Na2 Fe4 Mo6 O24",
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{
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"created_at": "2022-09-04T14:42:26.292183Z",
"structure_string": "Cr4 Pt4 O8\n1.0\n4.479318 -2.589517 -0.012117\n-1.505902 0.869668 6.144715\n-2.945762 -5.108983 0.000749\nCr Pt O\n4 4 8\ndirect\n0.500018 0.500004 0.498495 Cr\n0.999980 0.499995 0.751505 Cr\n0.500023 0.500004 0.998494 Cr\n0.999978 0.499997 0.251507 Cr\n0.000005 0.000001 0.500840 Pt\n0.499995 0.999998 0.749158 Pt\n0.000006 0.000002 0.000812 Pt\n0.499994 0.999998 0.249188 Pt\n0.111018 0.330742 0.501427 O\n0.611014 0.330731 0.748471 O\n0.111013 0.330748 0.001414 O\n0.611006 0.330736 0.248485 O\n0.888986 0.669269 0.501529 O\n0.388982 0.669258 0.748574 O\n0.888995 0.669264 0.001516 O\n0.388987 0.669253 0.248586 O\n",
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{
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"structure_string": "Li3 V6 O13\n1.0\n0.000000 -3.940929 0.000000\n-5.909648 1.970465 0.000000\n1.904363 0.000000 -10.072393\nLi V O\n3 6 13\ndirect\n0.000000 0.000000 0.000000 Li\n0.068474 0.136948 0.409368 Li\n0.931526 0.863052 0.590632 Li\n0.719552 0.439103 0.360359 V\n0.280448 0.560897 0.639641 V\n0.400868 0.801736 0.361947 V\n0.599132 0.198264 0.638053 V\n0.343218 0.686437 0.002348 V\n0.656782 0.313563 0.997652 V\n0.567541 0.135081 0.409040 O\n0.432459 0.864919 0.590960 O\n0.684419 0.368838 0.195040 O\n0.826264 0.652527 0.999944 O\n0.173736 0.347473 0.000056 O\n0.108767 0.217534 0.608271 O\n0.891233 0.782466 0.391729 O\n0.760092 0.520184 0.599091 O\n0.239908 0.479816 0.400909 O\n0.500000 0.000000 0.000000 O\n0.621576 0.243152 0.805287 O\n0.378424 0.756848 0.194713 O\n0.315581 0.631162 0.804960 O\n",
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"formula_full": "Li3 V6 O13",
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{
"id": "mp-1218744",
"created_at": "2022-09-04T14:46:29.378461Z",
"structure_string": "Sr2 Nb1 Fe1 O6\n1.0\n0.000000 0.000000 -4.045673\n-5.697214 0.000000 0.000000\n0.000000 5.697214 0.000000\nSr Nb Fe O\n2 1 1 6\ndirect\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.746192 0.746192 O\n0.000000 0.253808 0.253808 O\n0.000000 0.253808 0.746192 O\n0.000000 0.746192 0.253808 O\n",
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{
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