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{
"id": "mp-1173861",
"created_at": "2022-09-04T14:43:24.739078Z",
"structure_string": "Na3 Mg4 In1 Si8 O22 F2\n1.0\n5.351448 0.000000 0.000000\n2.320283 9.666311 0.000000\n1.160752 4.832218 9.180149\nNa Mg In Si O F\n3 4 1 8 22 2\ndirect\n0.500048 0.273901 0.452987 Na\n0.499943 0.722778 0.555332 Na\n0.073949 0.470841 0.998933 Na\n0.999976 0.002449 0.994203 Mg\n0.500472 0.089698 0.819448 Mg\n0.500391 0.913551 0.171774 Mg\n0.999655 0.183245 0.633304 Mg\n0.999730 0.817874 0.363891 In\n0.796132 0.881152 0.666541 Si\n0.796765 0.539374 0.338095 Si\n0.203691 0.121379 0.338918 Si\n0.204305 0.452094 0.665572 Si\n0.291687 0.802389 0.832034 Si\n0.292636 0.632940 0.166341 Si\n0.707971 0.200888 0.166289 Si\n0.708894 0.365632 0.832115 Si\n0.291478 0.655104 0.999349 O\n0.709318 0.345562 0.999368 O\n0.787042 0.888879 0.509217 O\n0.797293 0.392585 0.494043 O\n0.203864 0.113776 0.493953 O\n0.214301 0.602031 0.509450 O\n0.080758 0.776832 0.746633 O\n0.079435 0.525522 0.252818 O\n0.922411 0.221804 0.252048 O\n0.921047 0.475848 0.747427 O\n0.730510 0.046317 0.670400 O\n0.720566 0.714616 0.328861 O\n0.280037 0.956303 0.328782 O\n0.270415 0.282849 0.670519 O\n0.217988 0.968770 0.833881 O\n0.217149 0.802372 0.166497 O\n0.782460 0.031357 0.166840 O\n0.781849 0.197837 0.833499 O\n0.579421 0.772650 0.765767 O\n0.579584 0.539574 0.233299 O\n0.417528 0.229045 0.230587 O\n0.417716 0.460644 0.768577 O\n0.710813 0.899715 0.001149 F\n0.287773 0.100821 0.001259 F\n",
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{
"id": "mp-625112",
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"structure_string": "H16 Pt2 O12\n1.0\n5.561041 0.000000 0.000000\n0.851187 5.614628 0.000000\n0.621888 0.006825 7.318307\nH Pt O\n16 2 12\ndirect\n0.611063 0.886800 0.845028 H\n0.474292 0.166515 0.841029 H\n0.135745 0.380651 0.643214 H\n0.891985 0.258825 0.743644 H\n0.246543 0.910869 0.250770 H\n0.530104 0.828979 0.150669 H\n0.150040 0.477531 0.333849 H\n0.867823 0.622101 0.350661 H\n0.537868 0.560357 0.001507 H\n0.436658 0.455189 0.512634 H\n0.378209 0.230756 0.085617 H\n0.754103 0.605750 0.592273 H\n0.028934 0.945545 0.983523 H\n0.164266 0.848042 0.712960 H\n0.853679 0.175483 0.211863 H\n0.946716 0.026956 0.484872 H\n0.498530 0.997703 0.505345 Pt\n0.999975 0.500674 0.004929 Pt\n0.593923 0.035202 0.764286 O\n0.961609 0.409865 0.741426 O\n0.408929 0.964588 0.242141 O\n0.037652 0.595902 0.265189 O\n0.649059 0.682616 0.016421 O\n0.314892 0.340543 0.512413 O\n0.353370 0.341436 0.981354 O\n0.664710 0.655186 0.483904 O\n0.134169 0.801898 0.923908 O\n0.180597 0.875976 0.575440 O\n0.877265 0.191238 0.074020 O\n0.810101 0.129591 0.426108 O\n",
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"elements": [
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],
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"volume": 228.50079119888775,
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"formula_full": "H16 Pt2 O12",
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"energy": -160.03605582,
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},
{
"id": "mp-1199652",
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"structure_string": "Mg8 B8 O24\n1.0\n-0.027640 0.000000 -3.220323\n0.000000 -10.434268 0.000000\n-12.425228 0.000000 1.215541\nMg B O\n8 8 24\ndirect\n0.758274 0.630715 0.993557 Mg\n0.241726 0.130715 0.506443 Mg\n0.241726 0.369285 0.006443 Mg\n0.758274 0.869285 0.493557 Mg\n0.289144 0.917533 0.095135 Mg\n0.710856 0.417533 0.404865 Mg\n0.710856 0.082467 0.904865 Mg\n0.289144 0.582467 0.595135 Mg\n0.242745 0.669675 0.357491 B\n0.757255 0.169675 0.142509 B\n0.757255 0.330325 0.642509 B\n0.242745 0.830325 0.857491 B\n0.378751 0.546393 0.190166 B\n0.621249 0.046393 0.309834 B\n0.621249 0.453607 0.809834 B\n0.378751 0.953607 0.690166 B\n0.214218 0.564822 0.423762 O\n0.785782 0.064822 0.076238 O\n0.785782 0.435178 0.576238 O\n0.214218 0.935178 0.923762 O\n0.233288 0.791400 0.400696 O\n0.766712 0.291400 0.099304 O\n0.766712 0.208600 0.599304 O\n0.233288 0.708600 0.900696 O\n0.285833 0.656347 0.249055 O\n0.714167 0.156347 0.250945 O\n0.714167 0.343653 0.750945 O\n0.285833 0.843653 0.749055 O\n0.396470 0.952031 0.255799 O\n0.603530 0.452031 0.244201 O\n0.603530 0.047969 0.744201 O\n0.396470 0.547969 0.755799 O\n0.278280 0.546315 0.081744 O\n0.721720 0.046315 0.418256 O\n0.721720 0.453685 0.918256 O\n0.278280 0.953685 0.581744 O\n0.786877 0.799224 0.076623 O\n0.213123 0.299224 0.423377 O\n0.213123 0.200776 0.923377 O\n0.786877 0.700776 0.576623 O\n",
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"density_atomic": 0.09572595254271064,
"volume": 417.8595139301743,
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"formula_full": "Mg8 B8 O24",
"formula_reduced": "MgBO3",
"formula_anonymous": "ABC3",
"energy": -286.47524711,
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"updated_at": "2021-11-28T01:36:19.335000Z",
"spacegroup": 14
},
{
"id": "mp-773053",
"created_at": "2022-09-04T14:43:23.931469Z",
"structure_string": "Mg1 Cr3 Se3 S3 O24\n1.0\n8.463736 0.000000 0.000000\n-4.201685 7.350945 0.000000\n-4.126285 -2.406675 7.584583\nMg Cr Se S O\n1 3 3 3 24\ndirect\n0.710165 0.868440 0.563135 Mg\n0.303774 0.146407 0.450637 Cr\n0.703294 0.346590 0.068124 Cr\n0.292648 0.647845 0.930163 Cr\n0.790141 0.744590 0.255125 Se\n0.788836 0.536437 0.750231 Se\n0.205985 0.461924 0.252733 Se\n0.492549 0.963423 0.748494 S\n0.499366 0.037848 0.248999 S\n0.223465 0.259156 0.749819 S\n0.987926 0.973415 0.299834 O\n0.730830 0.710421 0.407790 O\n0.709638 0.681423 0.711662 O\n0.319054 0.980705 0.605291 O\n0.371999 0.886068 0.080515 O\n0.868065 0.602280 0.240110 O\n0.649637 0.991979 0.706509 O\n0.020106 0.626762 0.760239 O\n0.829774 0.509456 0.945966 O\n0.415975 0.306474 0.919049 O\n0.379627 0.770149 0.764080 O\n0.618969 0.319881 0.593733 O\n0.368317 0.669791 0.404338 O\n0.592370 0.227492 0.220620 O\n0.587406 0.701483 0.057623 O\n0.177791 0.473275 0.056160 O\n0.963936 0.346287 0.227835 O\n0.340845 0.012868 0.297506 O\n0.168914 0.397711 0.763243 O\n0.601041 0.105003 0.917086 O\n0.669379 0.026372 0.388680 O\n0.294592 0.316109 0.302229 O\n0.280161 0.286748 0.609317 O\n0.043429 0.065191 0.703133 O\n",
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"elements": [
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],
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"formula_full": "Mg1 Cr3 Se3 S3 O24",
"formula_reduced": "MgCr3Se3(SO8)3",
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"energy": -231.46740659,
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"spacegroup": 1
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{
"id": "mp-6453",
"created_at": "2022-09-04T14:43:23.934287Z",
"structure_string": "K12 Nd4 Si24 O60\n1.0\n7.389902 0.000000 0.000000\n0.000000 14.811453 0.000000\n0.000000 0.000000 16.038082\nK Nd Si O\n12 4 24 60\ndirect\n0.500000 0.535961 0.382852 K\n0.500000 0.593753 0.938073 K\n0.500000 0.406247 0.061927 K\n0.500000 0.093753 0.561927 K\n0.000000 0.621842 0.710524 K\n0.000000 0.378158 0.289476 K\n0.000000 0.121842 0.789476 K\n0.000000 0.878158 0.210524 K\n0.500000 0.906247 0.438073 K\n0.500000 0.035961 0.117148 K\n0.500000 0.464039 0.617148 K\n0.500000 0.964039 0.882852 K\n0.000000 0.500000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.000000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.714024 0.199198 0.961225 Si\n0.714024 0.800802 0.038775 Si\n0.285976 0.699198 0.538775 Si\n0.285976 0.300802 0.461225 Si\n0.285976 0.800802 0.038775 Si\n0.285976 0.199198 0.961225 Si\n0.714024 0.300802 0.461225 Si\n0.714024 0.699198 0.538775 Si\n0.000000 0.779755 0.409168 Si\n0.000000 0.220245 0.590832 Si\n0.000000 0.279755 0.090832 Si\n0.000000 0.720245 0.909168 Si\n0.710703 0.365333 0.853707 Si\n0.710703 0.634667 0.146293 Si\n0.289297 0.865333 0.646293 Si\n0.000000 0.876728 0.788776 Si\n0.289297 0.134667 0.353707 Si\n0.000000 0.123272 0.211224 Si\n0.289297 0.365333 0.853707 Si\n0.710703 0.134667 0.353707 Si\n0.289297 0.634667 0.146293 Si\n0.000000 0.623272 0.288776 Si\n0.000000 0.376728 0.711224 Si\n0.710703 0.865333 0.646293 Si\n0.759805 0.257795 0.875619 O\n0.500000 0.783266 0.013540 O\n0.500000 0.216734 0.986460 O\n0.500000 0.283266 0.486460 O\n0.500000 0.716734 0.513540 O\n0.760375 0.094492 0.947307 O\n0.760375 0.905508 0.052693 O\n0.239625 0.594492 0.552693 O\n0.239625 0.405508 0.447307 O\n0.239625 0.905508 0.052693 O\n0.239625 0.094492 0.947307 O\n0.760375 0.405508 0.447307 O\n0.760375 0.594492 0.552693 O\n0.759805 0.742205 0.124381 O\n0.240195 0.757795 0.624381 O\n0.240195 0.242205 0.375619 O\n0.240195 0.742205 0.124381 O\n0.500000 0.630173 0.178602 O\n0.759805 0.242205 0.375619 O\n0.759805 0.757795 0.624381 O\n0.748344 0.430713 0.931209 O\n0.748344 0.569287 0.068791 O\n0.251656 0.930713 0.568791 O\n0.251656 0.069287 0.431209 O\n0.251656 0.569287 0.068791 O\n0.240195 0.257795 0.875619 O\n0.748344 0.069287 0.431209 O\n0.748344 0.930713 0.568791 O\n0.818641 0.756360 0.958461 O\n0.818641 0.243640 0.041539 O\n0.181359 0.256360 0.541539 O\n0.181359 0.743640 0.458461 O\n0.181359 0.243640 0.041539 O\n0.181359 0.756360 0.958461 O\n0.818641 0.743640 0.458461 O\n0.818641 0.256360 0.541539 O\n0.000000 0.613610 0.895382 O\n0.000000 0.386390 0.104618 O\n0.000000 0.113610 0.604618 O\n0.000000 0.886390 0.395382 O\n0.000000 0.769187 0.816254 O\n0.000000 0.230813 0.183746 O\n0.000000 0.269187 0.683746 O\n0.000000 0.730813 0.316254 O\n0.000000 0.945271 0.865297 O\n0.000000 0.054729 0.134703 O\n0.000000 0.445271 0.634703 O\n0.000000 0.554729 0.365297 O\n0.819825 0.893832 0.731310 O\n0.819825 0.106168 0.268690 O\n0.180175 0.393832 0.768690 O\n0.180175 0.606168 0.231310 O\n0.180175 0.106168 0.268690 O\n0.180175 0.893832 0.731310 O\n0.819825 0.606168 0.231310 O\n0.819825 0.393832 0.768690 O\n0.500000 0.869827 0.678602 O\n0.500000 0.130173 0.321398 O\n0.500000 0.369827 0.821398 O\n0.251656 0.430713 0.931209 O\n",
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{
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"structure_string": "Rb1 Re1 O3\n1.0\n3.984062 0.000000 0.000000\n0.000000 3.984062 0.000000\n0.000000 0.000000 3.984062\nRb Re O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Re\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Ce8 Ru6\n1.0\n6.853595 4.226565 0.000000\n-6.853595 4.226565 0.000000\n0.000000 2.769405 5.356889\nCe Ru\n8 6\ndirect\n0.878819 0.611619 0.165457 Ce\n0.348737 0.348737 0.276537 Ce\n0.121181 0.388381 0.834543 Ce\n0.388381 0.121181 0.834543 Ce\n0.166121 0.833879 0.500000 Ce\n0.651263 0.651263 0.723463 Ce\n0.833879 0.166121 0.500000 Ce\n0.611619 0.878819 0.165457 Ce\n0.817886 0.420466 0.744749 Ru\n0.993279 0.993279 0.250476 Ru\n0.420466 0.817886 0.744749 Ru\n0.579534 0.182114 0.255251 Ru\n0.006721 0.006721 0.749524 Ru\n0.182114 0.579534 0.255251 Ru\n",
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{
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"structure_string": "Eu2 Zn1 In1\n1.0\n0.000000 3.891599 3.891599\n3.891599 0.000000 3.891599\n3.891599 3.891599 0.000000\nEu Zn In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 In\n",
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