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{
"id": "mp-720719",
"created_at": "2022-09-04T14:39:43.000968Z",
"structure_string": "Ca8 Y8 Si16 H8 C4 O64\n1.0\n6.826826 0.000000 0.000000\n0.000000 13.133784 0.000000\n0.000000 0.000000 14.437351\nCa Y Si H C O\n8 8 16 8 4 64\ndirect\n0.197228 0.078570 0.048239 Ca\n0.302772 0.421430 0.548239 Ca\n0.802772 0.578569 0.951761 Ca\n0.697228 0.921431 0.451761 Ca\n0.802772 0.921431 0.951761 Ca\n0.697228 0.578569 0.451761 Ca\n0.197228 0.421430 0.048239 Ca\n0.302772 0.078570 0.548239 Ca\n0.388573 0.056902 0.280109 Y\n0.111427 0.443098 0.780109 Y\n0.611427 0.556902 0.719891 Y\n0.888573 0.943098 0.219891 Y\n0.611427 0.943098 0.719891 Y\n0.888573 0.556902 0.219891 Y\n0.388573 0.443098 0.280109 Y\n0.111427 0.056902 0.780109 Y\n0.888564 0.130413 0.353113 Si\n0.611436 0.369587 0.853113 Si\n0.111436 0.630413 0.646887 Si\n0.388564 0.869587 0.146887 Si\n0.111436 0.869587 0.646887 Si\n0.388564 0.630413 0.146887 Si\n0.888564 0.369587 0.353113 Si\n0.611436 0.130413 0.853113 Si\n0.660377 0.130930 0.069644 Si\n0.839623 0.369070 0.569644 Si\n0.339623 0.630930 0.930356 Si\n0.160377 0.869070 0.430356 Si\n0.339623 0.869070 0.930356 Si\n0.160377 0.630930 0.430356 Si\n0.660377 0.369070 0.069644 Si\n0.839623 0.130930 0.569644 Si\n0.179972 0.250000 0.183590 H\n0.320028 0.250000 0.683590 H\n0.820028 0.750000 0.816410 H\n0.679972 0.750000 0.316410 H\n0.985968 0.250000 0.121309 H\n0.514032 0.250000 0.621309 H\n0.014032 0.750000 0.878691 H\n0.485968 0.750000 0.378691 H\n0.383378 0.250000 0.374682 C\n0.116622 0.250000 0.874682 C\n0.616622 0.750000 0.625318 C\n0.883378 0.750000 0.125318 C\n0.942275 0.114498 0.464844 O\n0.557725 0.385502 0.964844 O\n0.057725 0.614498 0.535156 O\n0.442275 0.885502 0.035156 O\n0.057725 0.885502 0.535156 O\n0.442275 0.614498 0.035156 O\n0.942275 0.385502 0.464844 O\n0.557725 0.114498 0.964844 O\n0.706344 0.053311 0.329442 O\n0.793656 0.446689 0.829442 O\n0.293656 0.553311 0.670558 O\n0.206344 0.946689 0.170558 O\n0.293656 0.946689 0.670558 O\n0.206344 0.553311 0.170558 O\n0.706344 0.446689 0.329442 O\n0.793656 0.053311 0.829442 O\n0.062235 0.093694 0.284476 O\n0.437765 0.406306 0.784476 O\n0.937765 0.593694 0.715524 O\n0.562235 0.906306 0.215524 O\n0.937765 0.906306 0.715524 O\n0.562235 0.593694 0.215524 O\n0.062235 0.406306 0.284476 O\n0.437765 0.093694 0.784476 O\n0.828873 0.250000 0.338184 O\n0.671127 0.250000 0.838184 O\n0.171127 0.750000 0.661816 O\n0.328873 0.750000 0.161816 O\n0.846121 0.053071 0.080886 O\n0.653879 0.446929 0.580886 O\n0.153879 0.553071 0.919114 O\n0.346121 0.946929 0.419114 O\n0.153879 0.946929 0.919114 O\n0.346121 0.553071 0.419114 O\n0.846121 0.446929 0.080886 O\n0.653879 0.053071 0.580886 O\n0.477869 0.110211 0.137792 O\n0.022131 0.389789 0.637792 O\n0.522131 0.610211 0.862208 O\n0.977869 0.889789 0.362208 O\n0.522131 0.889789 0.862208 O\n0.977869 0.610211 0.362208 O\n0.477869 0.389789 0.137792 O\n0.022131 0.110211 0.637792 O\n0.744103 0.250000 0.076733 O\n0.755897 0.250000 0.576733 O\n0.255897 0.750000 0.923267 O\n0.244103 0.750000 0.423267 O\n0.383319 0.163836 0.417375 O\n0.116681 0.336164 0.917375 O\n0.616681 0.663836 0.582625 O\n0.883319 0.836164 0.082625 O\n0.616681 0.836164 0.582625 O\n0.883319 0.663836 0.082625 O\n0.383319 0.336164 0.417375 O\n0.116681 0.163836 0.917375 O\n0.385588 0.250000 0.284878 O\n0.114412 0.250000 0.784878 O\n0.614412 0.750000 0.715122 O\n0.885588 0.750000 0.215122 O\n0.131433 0.250000 0.119296 O\n0.368567 0.250000 0.619296 O\n0.868567 0.750000 0.880704 O\n0.631433 0.750000 0.380704 O\n",
"nsites": 108,
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"elements": [
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"Y",
"Si",
"H",
"C",
"O"
],
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"density": 3.2855983208205135,
"density_atomic": 0.08343101689004112,
"volume": 1294.4826040217135,
"volume_molar": 7.218107826657501,
"formula_full": "Ca8 Y8 Si16 H8 C4 O64",
"formula_reduced": "Ca2Y2Si4H2CO16",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -873.8363423399999,
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"updated_at": "2021-11-28T01:34:29.471000Z",
"spacegroup": 62
},
{
"id": "mp-1227550",
"created_at": "2022-09-04T14:39:44.176538Z",
"structure_string": "Ca4 Mn1 Fe11 Si8 H4 O36\n1.0\n5.873847 0.000000 0.000000\n0.000000 8.949633 0.000000\n0.000000 0.002740 13.205850\nCa Mn Fe Si H O\n4 1 11 8 4 36\ndirect\n0.500000 0.868524 0.313340 Ca\n0.500000 0.631553 0.813571 Ca\n0.000000 0.130931 0.687084 Ca\n0.000000 0.369853 0.186902 Ca\n0.000000 0.238815 0.440176 Mn\n0.237048 0.551573 0.390026 Fe\n0.763212 0.948284 0.890349 Fe\n0.737937 0.450170 0.610417 Fe\n0.262011 0.050233 0.110070 Fe\n0.262063 0.450170 0.610417 Fe\n0.737989 0.050233 0.110070 Fe\n0.762952 0.551573 0.390026 Fe\n0.236788 0.948284 0.890349 Fe\n0.000000 0.256557 0.941256 Fe\n0.500000 0.759771 0.558708 Fe\n0.500000 0.739878 0.058493 Fe\n0.000000 0.866909 0.458800 Si\n0.000000 0.630999 0.958801 Si\n0.500000 0.130911 0.541365 Si\n0.500000 0.369468 0.040495 Si\n0.000000 0.727668 0.178119 Si\n0.000000 0.772664 0.678204 Si\n0.500000 0.273196 0.821577 Si\n0.500000 0.227617 0.321139 Si\n0.500000 0.566123 0.228781 H\n0.500000 0.933846 0.728909 H\n0.000000 0.434254 0.771688 H\n0.000000 0.064836 0.271050 H\n0.234502 0.771028 0.436135 O\n0.766382 0.728551 0.935942 O\n0.733242 0.227702 0.564984 O\n0.265273 0.272754 0.063623 O\n0.266758 0.227702 0.564984 O\n0.734727 0.272754 0.063623 O\n0.765498 0.771028 0.436135 O\n0.233618 0.728551 0.935942 O\n0.000000 0.609294 0.275203 O\n0.000000 0.891419 0.775060 O\n0.500000 0.391257 0.724678 O\n0.500000 0.108875 0.224627 O\n0.232886 0.829953 0.170596 O\n0.766979 0.670496 0.670854 O\n0.734042 0.171079 0.829795 O\n0.267600 0.330493 0.328663 O\n0.265958 0.171079 0.829795 O\n0.732400 0.330493 0.328663 O\n0.767114 0.829953 0.170596 O\n0.233021 0.670496 0.670854 O\n0.500000 0.525357 0.101747 O\n0.500000 0.974325 0.601886 O\n0.000000 0.476411 0.897098 O\n0.000000 0.020129 0.395208 O\n0.500000 0.531047 0.508998 O\n0.500000 0.968543 0.009199 O\n0.000000 0.474031 0.492472 O\n0.000000 0.027839 0.991990 O\n0.500000 0.608982 0.298452 O\n0.500000 0.891756 0.798823 O\n0.000000 0.390791 0.701904 O\n0.000000 0.109670 0.201636 O\n0.000000 0.601679 0.084169 O\n0.000000 0.898325 0.583822 O\n0.500000 0.398376 0.915664 O\n0.500000 0.102891 0.415999 O\n",
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"elements": [
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"formula_full": "Ca4 Mn1 Fe11 Si8 H4 O36",
"formula_reduced": "Ca4MnFe11Si8(HO9)4",
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"energy": -503.50387128,
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"updated_at": "2021-11-28T01:34:25.588000Z",
"spacegroup": 6
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{
"id": "mp-1227863",
"created_at": "2022-09-04T14:39:43.857265Z",
"structure_string": "Ba1 Sm5 Al3 Si9 N20 O1\n1.0\n6.185122 0.000000 0.000000\n0.050386 9.574334 0.000000\n0.025200 4.779596 8.297099\nBa Sm Al Si N O\n1 5 3 9 20 1\ndirect\n0.000681 0.998805 0.002819 Ba\n0.496052 0.335043 0.334901 Sm\n0.503333 0.664070 0.668011 Sm\n0.501473 0.249297 0.750554 Sm\n0.495139 0.750019 0.001198 Sm\n0.501333 0.000154 0.248943 Sm\n0.255371 0.007758 0.606791 Al\n0.254657 0.606504 0.387538 Al\n0.744073 0.392609 0.993653 Al\n0.992662 0.285226 0.530932 Si\n0.997123 0.531376 0.183707 Si\n0.987536 0.180992 0.284815 Si\n0.007466 0.818783 0.466253 Si\n0.002255 0.469045 0.714935 Si\n0.011871 0.714969 0.818450 Si\n0.249512 0.391489 0.008370 Si\n0.749819 0.607909 0.399610 Si\n0.749180 0.991212 0.609367 Si\n0.513811 0.002154 0.509773 N\n0.513814 0.509482 0.487184 N\n0.485496 0.491019 0.995381 N\n0.249796 0.213249 0.577042 N\n0.250935 0.577142 0.212960 N\n0.243552 0.221726 0.199876 N\n0.754380 0.777047 0.420832 N\n0.747810 0.422220 0.789600 N\n0.755347 0.799443 0.779413 N\n0.990903 0.479795 0.520209 N\n0.003219 0.519595 0.000214 N\n0.990951 0.999629 0.481132 N\n0.791903 0.150599 0.646401 N\n0.792230 0.645389 0.202449 N\n0.790929 0.185363 0.160268 N\n0.209444 0.814887 0.348423 N\n0.207724 0.355404 0.847256 N\n0.209217 0.839316 0.813739 N\n0.921620 0.333255 0.332372 N\n0.076636 0.667465 0.665681 N\n0.500748 0.000561 0.998947 O\n",
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"density": 5.13353430919304,
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"formula_full": "Ba1 Sm5 Al3 Si9 N20 O1",
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"spacegroup": 1
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{
"id": "mp-1202779",
"created_at": "2022-09-04T14:39:48.549256Z",
"structure_string": "Rb2 H24 Au2 C8 S8 O24\n1.0\n9.792668 0.000000 0.000000\n0.000000 9.792668 0.000000\n0.000000 0.000000 9.496489\nRb H Au C S O\n2 24 2 8 8 24\ndirect\n0.000000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.581863 0.151247 0.766743 H\n0.081863 0.348753 0.733257 H\n0.418137 0.848753 0.766743 H\n0.918137 0.651247 0.733257 H\n0.848753 0.581863 0.233257 H\n0.651247 0.081863 0.266743 H\n0.151247 0.418137 0.233257 H\n0.348753 0.918137 0.266743 H\n0.578753 0.134606 0.954748 H\n0.078753 0.365394 0.545252 H\n0.421247 0.865394 0.954748 H\n0.921247 0.634606 0.545252 H\n0.865394 0.578753 0.045252 H\n0.634606 0.078753 0.454748 H\n0.134606 0.421247 0.045252 H\n0.365394 0.921247 0.454748 H\n0.659792 0.004032 0.849029 H\n0.159792 0.495968 0.650971 H\n0.340208 0.995968 0.849029 H\n0.840208 0.504032 0.650971 H\n0.995968 0.659792 0.150971 H\n0.504032 0.159792 0.349029 H\n0.004032 0.340208 0.150971 H\n0.495968 0.840208 0.349029 H\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.500000 Au\n0.637327 0.113154 0.858949 C\n0.137327 0.386846 0.641051 C\n0.362673 0.886846 0.858949 C\n0.862673 0.613154 0.641051 C\n0.886846 0.637327 0.141051 C\n0.613154 0.137327 0.358949 C\n0.113154 0.362673 0.141051 C\n0.386846 0.862673 0.358949 C\n0.793625 0.204534 0.867294 S\n0.293625 0.295466 0.632706 S\n0.206375 0.795466 0.867294 S\n0.706375 0.704534 0.632706 S\n0.795466 0.793625 0.132706 S\n0.704534 0.293625 0.367294 S\n0.204534 0.206375 0.132706 S\n0.295466 0.706375 0.367294 S\n0.861713 0.156628 0.008068 O\n0.361713 0.343372 0.491932 O\n0.138287 0.843372 0.008068 O\n0.638287 0.656628 0.491932 O\n0.843372 0.861713 0.991932 O\n0.656628 0.361713 0.508068 O\n0.156628 0.138287 0.991932 O\n0.343372 0.638287 0.508068 O\n0.878023 0.166363 0.748092 O\n0.378023 0.333637 0.751908 O\n0.121977 0.833637 0.748092 O\n0.621977 0.666363 0.751908 O\n0.833637 0.878023 0.251908 O\n0.666363 0.378023 0.248092 O\n0.166363 0.121977 0.251908 O\n0.333637 0.621977 0.248092 O\n0.762203 0.348371 0.886561 O\n0.262203 0.151629 0.613439 O\n0.237797 0.651629 0.886561 O\n0.737797 0.848371 0.613439 O\n0.651629 0.762203 0.113439 O\n0.848371 0.262203 0.386561 O\n0.348371 0.237797 0.113439 O\n0.151629 0.737797 0.386561 O\n",
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"volume_molar": 8.065051055451486,
"formula_full": "Rb2 H24 Au2 C8 S8 O24",
"formula_reduced": "RbH12AuC4(SO3)4",
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"energy": -382.23523602,
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"spacegroup": 114
},
{
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"formula_full": "Ga8 Sb8 H64 C16 S28 N8",
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},
{
"id": "mp-1212621",
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"structure_string": "H8 C12 N4 Cl4 O4 F16\n1.0\n5.636126 0.000000 0.000000\n0.000000 10.184876 0.000000\n0.000000 1.945851 12.101550\nH C N Cl O F\n8 12 4 4 4 16\ndirect\n0.978370 0.869366 0.024623 H\n0.021630 0.130634 0.975377 H\n0.478370 0.630634 0.975377 H\n0.521630 0.369366 0.024623 H\n0.796565 0.747549 0.103169 H\n0.203435 0.252451 0.896831 H\n0.296565 0.752451 0.896831 H\n0.703435 0.247549 0.103169 H\n0.722684 0.945438 0.111529 C\n0.277316 0.054562 0.888471 C\n0.222684 0.554562 0.888471 C\n0.777316 0.445438 0.111529 C\n0.589651 0.893568 0.315996 C\n0.410349 0.106432 0.684004 C\n0.089651 0.606432 0.684004 C\n0.910349 0.393568 0.315996 C\n0.511454 0.906164 0.192451 C\n0.488546 0.093836 0.807549 C\n0.011454 0.593836 0.807549 C\n0.988546 0.406164 0.192451 C\n0.840853 0.845768 0.079347 N\n0.159147 0.154232 0.920653 N\n0.340853 0.654232 0.920653 N\n0.659147 0.345768 0.079347 N\n0.853488 0.646578 0.591411 Cl\n0.146512 0.353422 0.408589 Cl\n0.353488 0.853422 0.408589 Cl\n0.646512 0.146578 0.591411 Cl\n0.731333 0.565910 0.083553 O\n0.268667 0.434090 0.916447 O\n0.231333 0.934090 0.916447 O\n0.768667 0.065910 0.083553 O\n0.758782 0.796237 0.333736 F\n0.241218 0.203763 0.666264 F\n0.258782 0.703763 0.666264 F\n0.741218 0.296237 0.333736 F\n0.416754 0.785909 0.177375 F\n0.583246 0.214091 0.822625 F\n0.916754 0.714091 0.822625 F\n0.083246 0.285909 0.177375 F\n0.806577 0.509175 0.333567 F\n0.193423 0.490825 0.666433 F\n0.306577 0.990825 0.666433 F\n0.693423 0.009175 0.333567 F\n0.337532 0.000181 0.172180 F\n0.662468 0.999819 0.827820 F\n0.837532 0.499819 0.827820 F\n0.162468 0.500181 0.172180 F\n",
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},
{
"id": "mp-1205072",
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0.067293 H\n0.148318 0.567759 0.432669 H\n0.342275 0.821976 0.943974 H\n0.342300 0.678022 0.556004 H\n0.659361 0.678149 0.055255 H\n0.659398 0.821859 0.444745 H\n0.851677 0.067755 0.932661 H\n0.851698 0.432267 0.567301 H\n0.145311 0.436162 0.070823 H\n0.145376 0.063883 0.429164 H\n0.340591 0.321860 0.944746 H\n0.340627 0.178142 0.555247 H\n0.657690 0.178021 0.056000 H\n0.657713 0.321977 0.443975 H\n0.603807 0.868890 0.824323 O\n0.704050 0.610522 0.837141 O\n0.408062 0.560648 0.827795 O\n0.940739 0.524602 0.949127 O\n0.248930 0.558024 0.943627 O\n0.552303 0.520183 0.943673 O\n0.603838 0.631109 0.675662 O\n0.704067 0.889485 0.662850 O\n0.408073 0.939365 0.672186 O\n0.940798 0.975434 0.550848 O\n0.248965 0.941987 0.556347 O\n0.552329 0.979817 0.556313 O\n0.392671 0.627698 0.174423 O\n0.298417 0.890831 0.163517 O\n0.592905 0.945033 0.170965 O\n0.059979 0.973653 0.050750 O\n0.752234 0.945482 0.055772 O\n0.446723 0.980597 0.056366 O\n0.392694 0.872312 0.325560 O\n0.298438 0.609173 0.336468 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},
{
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{
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