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{
"id": "mp-1199737",
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"structure_string": "K12 Al8 Si12 B2 H8 Cl2 O48\n1.0\n9.983425 0.000000 0.000000\n0.000000 9.983425 0.000000\n0.000000 0.000000 13.237884\nK Al Si B H Cl O\n12 8 12 2 8 2 48\ndirect\n0.500000 0.500000 0.747464 K\n0.000000 0.000000 0.752536 K\n0.500000 0.500000 0.252536 K\n0.000000 0.000000 0.247464 K\n0.707918 0.724137 0.557739 K\n0.207918 0.775863 0.942261 K\n0.292082 0.275863 0.557739 K\n0.792082 0.224137 0.942261 K\n0.724137 0.292082 0.442261 K\n0.775863 0.792082 0.057739 K\n0.275863 0.707918 0.442261 K\n0.224137 0.207918 0.057739 K\n0.888288 0.654492 0.814416 Al\n0.388288 0.845508 0.685584 Al\n0.111712 0.345508 0.814416 Al\n0.611712 0.154492 0.685584 Al\n0.654492 0.111712 0.185584 Al\n0.845508 0.611712 0.314416 Al\n0.345508 0.888288 0.185584 Al\n0.154492 0.388288 0.314416 Al\n0.654697 0.885133 0.805471 Si\n0.154697 0.614867 0.694529 Si\n0.345303 0.114867 0.805471 Si\n0.845303 0.385133 0.694529 Si\n0.885133 0.345303 0.194529 Si\n0.614867 0.845303 0.305471 Si\n0.114867 0.654697 0.194529 Si\n0.385133 0.154697 0.305471 Si\n0.000000 0.500000 0.507893 Si\n0.500000 0.000000 0.992107 Si\n0.500000 0.000000 0.492107 Si\n0.000000 0.500000 0.007893 Si\n0.500000 0.500000 0.000000 B\n0.000000 0.000000 0.500000 B\n0.678411 0.523951 0.068553 H\n0.178411 0.976049 0.431447 H\n0.321589 0.476049 0.068553 H\n0.821589 0.023951 0.431447 H\n0.523951 0.321589 0.931447 H\n0.976049 0.821589 0.568553 H\n0.476049 0.678411 0.931447 H\n0.023951 0.178411 0.568553 H\n0.500000 0.500000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.792449 0.801136 0.817246 O\n0.292449 0.698864 0.682754 O\n0.207551 0.198864 0.817246 O\n0.707551 0.301136 0.682754 O\n0.801136 0.207551 0.182754 O\n0.698864 0.707551 0.317246 O\n0.198864 0.792449 0.182754 O\n0.301136 0.292449 0.317246 O\n0.910752 0.602231 0.940555 O\n0.410752 0.897769 0.559445 O\n0.089248 0.397769 0.940555 O\n0.589248 0.102231 0.559445 O\n0.602231 0.089248 0.059445 O\n0.897769 0.589248 0.440555 O\n0.397769 0.910752 0.059445 O\n0.102231 0.410752 0.440555 O\n0.586460 0.895590 0.920547 O\n0.086460 0.604410 0.579453 O\n0.413540 0.104410 0.920547 O\n0.913540 0.395590 0.579453 O\n0.895590 0.413540 0.079453 O\n0.604410 0.913540 0.420547 O\n0.104410 0.586460 0.079453 O\n0.395590 0.086460 0.420547 O\n0.550121 0.805510 0.731864 O\n0.050121 0.694490 0.768136 O\n0.449879 0.194490 0.731864 O\n0.949879 0.305510 0.768136 O\n0.805510 0.449879 0.268136 O\n0.694490 0.949879 0.231864 O\n0.194490 0.550121 0.268136 O\n0.305510 0.050121 0.231864 O\n0.811476 0.536410 0.734022 O\n0.311476 0.963590 0.765978 O\n0.188524 0.463590 0.734022 O\n0.688524 0.036410 0.765978 O\n0.536410 0.188524 0.265978 O\n0.963590 0.688524 0.234022 O\n0.463590 0.811476 0.265978 O\n0.036410 0.311476 0.234022 O\n0.922249 0.902449 0.562364 O\n0.422249 0.597551 0.937636 O\n0.077751 0.097551 0.562364 O\n0.577751 0.402449 0.937636 O\n0.902449 0.077751 0.437636 O\n0.597551 0.577751 0.062364 O\n0.097551 0.922249 0.437636 O\n0.402449 0.422249 0.062364 O\n",
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"volume": 1319.403678306145,
"volume_molar": 8.636559423936264,
"formula_full": "K12 Al8 Si12 B2 H8 Cl2 O48",
"formula_reduced": "K6Al4Si6BH4ClO24",
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"energy": -653.9706564999999,
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"updated_at": "2021-11-28T01:34:26.871000Z",
"spacegroup": 114
},
{
"id": "mp-1195057",
"created_at": "2022-09-04T14:45:38.027760Z",
"structure_string": "K6 Ba6 Li4 Al8 B12 O40 F2\n1.0\n4.433827 -7.679613 0.000000\n4.433827 7.679613 0.000000\n0.000000 0.000000 16.689833\nK Ba Li Al B O F\n6 6 4 8 12 40 2\ndirect\n0.000000 0.294717 0.500000 K\n0.705283 0.705283 0.500000 K\n0.294717 0.000000 0.500000 K\n0.000000 0.294717 0.000000 K\n0.705283 0.705283 0.000000 K\n0.294717 0.000000 0.000000 K\n0.987842 0.303901 0.250000 Ba\n0.696099 0.683941 0.250000 Ba\n0.316059 0.012158 0.250000 Ba\n0.303901 0.987842 0.750000 Ba\n0.683941 0.696099 0.750000 Ba\n0.012158 0.316059 0.750000 Ba\n0.000000 0.000000 0.113364 Li\n0.000000 0.000000 0.386636 Li\n0.000000 0.000000 0.613364 Li\n0.000000 0.000000 0.886636 Li\n0.666667 0.333333 0.103406 Al\n0.666667 0.333333 0.396594 Al\n0.333333 0.666667 0.603406 Al\n0.333333 0.666667 0.896594 Al\n0.333333 0.666667 0.104071 Al\n0.333333 0.666667 0.395929 Al\n0.666667 0.333333 0.604071 Al\n0.666667 0.333333 0.895929 Al\n0.649624 0.994529 0.141778 B\n0.005471 0.655095 0.141778 B\n0.344905 0.350376 0.141778 B\n0.649624 0.994529 0.358222 B\n0.005471 0.655095 0.358222 B\n0.344905 0.350376 0.358222 B\n0.994529 0.649624 0.641778 B\n0.655095 0.005471 0.641778 B\n0.350376 0.344905 0.641778 B\n0.994529 0.649624 0.858222 B\n0.655095 0.005471 0.858222 B\n0.350376 0.344905 0.858222 B\n0.468302 0.882515 0.140474 O\n0.117485 0.585787 0.140474 O\n0.414213 0.531698 0.140474 O\n0.468302 0.882515 0.359526 O\n0.117485 0.585787 0.359526 O\n0.414213 0.531698 0.359526 O\n0.882515 0.468302 0.640474 O\n0.585787 0.117485 0.640474 O\n0.531698 0.414213 0.640474 O\n0.882515 0.468302 0.859526 O\n0.585787 0.117485 0.859526 O\n0.531698 0.414213 0.859526 O\n0.708191 0.173415 0.143504 O\n0.826585 0.534776 0.143504 O\n0.465224 0.291809 0.143504 O\n0.708191 0.173415 0.356496 O\n0.826585 0.534776 0.356496 O\n0.465224 0.291809 0.356496 O\n0.173415 0.708191 0.643504 O\n0.534776 0.826585 0.643504 O\n0.291809 0.465224 0.643504 O\n0.173415 0.708191 0.856496 O\n0.534776 0.826585 0.856496 O\n0.291809 0.465224 0.856496 O\n0.333333 0.666667 0.000041 O\n0.333333 0.666667 0.499959 O\n0.666667 0.333333 0.500041 O\n0.666667 0.333333 0.999959 O\n0.765778 0.938555 0.146386 O\n0.061445 0.827223 0.146386 O\n0.172777 0.234222 0.146386 O\n0.765778 0.938555 0.353614 O\n0.061445 0.827223 0.353614 O\n0.172777 0.234222 0.353614 O\n0.938555 0.765778 0.646386 O\n0.827223 0.061445 0.646386 O\n0.234222 0.172777 0.646386 O\n0.938555 0.765778 0.853614 O\n0.827223 0.061445 0.853614 O\n0.234222 0.172777 0.853614 O\n0.000000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n",
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"elements": [
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"formula_full": "K6 Ba6 Li4 Al8 B12 O40 F2",
"formula_reduced": "K3Ba3Li2Al4B6O20F",
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"updated_at": "2021-11-28T01:37:06.415000Z",
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},
{
"id": "mp-1223630",
"created_at": "2022-09-04T14:47:09.735767Z",
"structure_string": "K1 Ba1 Na2 Ti3 Fe1 Si4 O18\n1.0\n-5.389693 0.000000 0.000000\n-0.001191 -7.134547 0.000000\n1.170731 3.549400 10.246633\nK Ba Na Ti Fe Si O\n1 1 2 3 1 4 18\ndirect\n0.738204 0.719069 0.436334 K\n0.259689 0.279229 0.556774 Ba\n0.001155 0.002023 0.001407 Na\n0.500543 0.743992 0.000618 Na\n0.298407 0.865422 0.715921 Ti\n0.700658 0.149804 0.282966 Ti\n0.001765 0.503493 0.001376 Ti\n0.499594 0.277580 0.999581 Fe\n0.804208 0.580534 0.726715 Si\n0.790450 0.142216 0.723789 Si\n0.210689 0.422556 0.277626 Si\n0.195786 0.852555 0.275098 Si\n0.847763 0.646820 0.885808 O\n0.798626 0.221727 0.882899 O\n0.202697 0.343089 0.117617 O\n0.152895 0.760639 0.115061 O\n0.725741 0.501895 0.090664 O\n0.273196 0.408071 0.905288 O\n0.783907 0.331518 0.663599 O\n0.215786 0.668091 0.336563 O\n0.040842 0.644908 0.665952 O\n0.031474 0.021594 0.666109 O\n0.972773 0.351754 0.334707 O\n0.962696 0.984368 0.335478 O\n0.344635 0.977149 0.884289 O\n0.652578 0.095399 0.114279 O\n0.536502 0.647886 0.673499 O\n0.529165 0.016913 0.654508 O\n0.468055 0.359503 0.347433 O\n0.459521 0.980204 0.328041 O\n",
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"formula_full": "K1 Ba1 Na2 Ti3 Fe1 Si4 O18",
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{
"id": "mp-1200379",
"created_at": "2022-09-04T14:43:21.354480Z",
"structure_string": "K4 Ba2 Na4 Ti8 Mn1 Si16 O66\n1.0\n6.953084 7.838290 0.000000\n-6.953084 7.838290 0.000000\n0.000000 6.376790 12.653036\nK Ba Na Ti Mn Si O\n4 2 4 8 1 16 66\ndirect\n0.397256 0.397256 0.174132 K\n0.602744 0.602744 0.825868 K\n0.902519 0.902519 0.684493 K\n0.097481 0.097481 0.315507 K\n0.557905 0.557905 0.341554 Ba\n0.442095 0.442095 0.658446 Ba\n0.987935 0.522629 0.317739 Na\n0.477371 0.012065 0.682261 Na\n0.012065 0.477371 0.682261 Na\n0.522629 0.987935 0.317739 Na\n0.750957 0.257017 0.257000 Ti\n0.742983 0.249043 0.743000 Ti\n0.249043 0.742983 0.743000 Ti\n0.257017 0.750957 0.257000 Ti\n0.724400 0.275600 0.500000 Ti\n0.275600 0.724400 0.500000 Ti\n0.769695 0.230305 0.000000 Ti\n0.230305 0.769695 0.000000 Ti\n0.000000 0.000000 0.000000 Mn\n0.232521 0.453085 0.445535 Si\n0.546915 0.767479 0.554465 Si\n0.767479 0.546915 0.554465 Si\n0.453085 0.232521 0.445535 Si\n0.955775 0.738401 0.937488 Si\n0.261599 0.044225 0.062512 Si\n0.044225 0.261599 0.062512 Si\n0.738401 0.955775 0.937488 Si\n0.765900 0.990606 0.448716 Si\n0.009394 0.234100 0.551284 Si\n0.234100 0.009394 0.551284 Si\n0.990606 0.765900 0.448716 Si\n0.738274 0.518107 0.052031 Si\n0.481893 0.261726 0.947969 Si\n0.261726 0.481893 0.947969 Si\n0.518107 0.738274 0.052031 Si\n0.701851 0.479362 0.493379 O\n0.520638 0.298149 0.506621 O\n0.298149 0.520638 0.506621 O\n0.479362 0.701851 0.493379 O\n0.033928 0.807621 0.992273 O\n0.192379 0.966072 0.007727 O\n0.966072 0.192379 0.007727 O\n0.807621 0.033928 0.992273 O\n0.818609 0.273284 0.848961 O\n0.726716 0.181391 0.151039 O\n0.181391 0.726716 0.151039 O\n0.273284 0.818609 0.848961 O\n0.754586 0.343078 0.350893 O\n0.656922 0.245414 0.649107 O\n0.245414 0.656922 0.649107 O\n0.343078 0.754586 0.350893 O\n0.919249 0.285531 0.471016 O\n0.714469 0.080751 0.528984 O\n0.080751 0.714469 0.528984 O\n0.285531 0.919249 0.471016 O\n0.783068 0.419527 0.977774 O\n0.580473 0.216932 0.022226 O\n0.216932 0.580473 0.022226 O\n0.419527 0.783068 0.977774 O\n0.822733 0.085279 0.327158 O\n0.914721 0.177267 0.672842 O\n0.177267 0.914721 0.672842 O\n0.085279 0.822733 0.327158 O\n0.675093 0.434916 0.177111 O\n0.565084 0.324907 0.822889 O\n0.324907 0.565084 0.822889 O\n0.434916 0.675093 0.177111 O\n0.887884 0.887884 0.483149 O\n0.112116 0.112116 0.516851 O\n0.615993 0.615993 0.014440 O\n0.384007 0.384007 0.985560 O\n0.640632 0.895525 0.464080 O\n0.104475 0.359368 0.535920 O\n0.359368 0.104475 0.535920 O\n0.895525 0.640632 0.464080 O\n0.863535 0.614179 0.031722 O\n0.385821 0.136465 0.968278 O\n0.136465 0.385821 0.968278 O\n0.614179 0.863535 0.031722 O\n0.351778 0.351778 0.394012 O\n0.648222 0.648222 0.605988 O\n0.853762 0.853762 0.888975 O\n0.146238 0.146238 0.111025 O\n0.062796 0.689992 0.841857 O\n0.310008 0.937204 0.158143 O\n0.937204 0.310008 0.158143 O\n0.689992 0.062796 0.841857 O\n0.191788 0.558644 0.346253 O\n0.441356 0.808212 0.653747 O\n0.808212 0.441356 0.653747 O\n0.558644 0.191788 0.346253 O\n0.940632 0.940632 0.130942 O\n0.059368 0.059368 0.869058 O\n0.808142 0.719309 0.226457 O\n0.280691 0.191858 0.773543 O\n0.191858 0.280691 0.773543 O\n0.719309 0.808142 0.226457 O\n0.099034 0.396331 0.199412 O\n0.603669 0.900966 0.800588 O\n0.900966 0.603669 0.800588 O\n0.396331 0.099034 0.199412 O\n",
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"formula_full": "K4 Ba2 Na4 Ti8 Mn1 Si16 O66",
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{
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}