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{
"id": "mp-3081",
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"structure_string": "Be4 Al8 O16\n1.0\n4.461474 0.000000 0.000000\n0.000000 5.527899 0.000000\n0.000000 0.000000 9.499865\nBe Al O\n4 8 16\ndirect\n0.066968 0.250000 0.407549 Be\n0.933032 0.750000 0.592451 Be\n0.433032 0.250000 0.907549 Be\n0.566968 0.750000 0.092451 Be\n0.494744 0.750000 0.772845 Al\n0.994744 0.250000 0.727155 Al\n0.505256 0.250000 0.227155 Al\n0.005256 0.750000 0.272845 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.757485 0.516115 0.663082 O\n0.257485 0.483885 0.836918 O\n0.242515 0.016115 0.336918 O\n0.742515 0.983885 0.163082 O\n0.257485 0.016115 0.836918 O\n0.242515 0.483885 0.336918 O\n0.757485 0.983885 0.663082 O\n0.742515 0.516115 0.163082 O\n0.213449 0.750000 0.090437 O\n0.713449 0.250000 0.409563 O\n0.786551 0.250000 0.909563 O\n0.286551 0.750000 0.590437 O\n0.759346 0.750000 0.433547 O\n0.259346 0.250000 0.066453 O\n0.240654 0.250000 0.566453 O\n0.740654 0.750000 0.933547 O\n",
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{
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"formula_full": "Mg12 Nb2 V2",
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{
"id": "mp-22068",
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"structure_string": "Nb6 Pb2\n1.0\n5.387071 0.000000 0.000000\n0.000000 5.387071 0.000000\n0.000000 0.000000 5.387071\nNb Pb\n6 2\ndirect\n0.250000 0.000000 0.500000 Nb\n0.750000 0.000000 0.500000 Nb\n0.000000 0.500000 0.250000 Nb\n0.000000 0.500000 0.750000 Nb\n0.500000 0.750000 0.000000 Nb\n0.500000 0.250000 0.000000 Nb\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 Pb\n",
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{
"id": "mp-1227600",
"created_at": "2022-09-04T14:48:08.896537Z",
"structure_string": "Ca4 Zr4 Si12 H16 O44\n1.0\n7.416414 0.000000 0.000000\n0.000000 10.312994 0.000000\n0.000000 0.000000 12.919698\nCa Zr Si H O\n4 4 12 16 44\ndirect\n0.000000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.757515 0.500000 0.750000 Zr\n0.742485 0.000000 0.750000 Zr\n0.242485 0.500000 0.250000 Zr\n0.257515 0.000000 0.250000 Zr\n0.046252 0.247648 0.848071 Si\n0.046252 0.752352 0.651929 Si\n0.453748 0.252352 0.848071 Si\n0.453748 0.747648 0.651929 Si\n0.953748 0.752352 0.151929 Si\n0.953748 0.247648 0.348071 Si\n0.546252 0.747648 0.151929 Si\n0.546252 0.252352 0.348071 Si\n0.250000 0.250000 0.054451 Si\n0.250000 0.750000 0.445549 Si\n0.750000 0.750000 0.945549 Si\n0.750000 0.250000 0.554451 Si\n0.629839 0.378028 0.042341 H\n0.629839 0.621972 0.457659 H\n0.870161 0.121972 0.042341 H\n0.870161 0.878028 0.457659 H\n0.370161 0.621972 0.957659 H\n0.370161 0.378028 0.542341 H\n0.129840 0.878028 0.957659 H\n0.129840 0.121972 0.542341 H\n0.641867 0.482231 0.129378 H\n0.641867 0.517769 0.370622 H\n0.858133 0.017769 0.129378 H\n0.858133 0.982231 0.370622 H\n0.358133 0.517769 0.870622 H\n0.358133 0.482231 0.629378 H\n0.141867 0.982231 0.870622 H\n0.141867 0.017769 0.629378 H\n0.942366 0.120467 0.807552 O\n0.942366 0.879533 0.692448 O\n0.557634 0.379533 0.807552 O\n0.557634 0.620467 0.692448 O\n0.057634 0.879533 0.192448 O\n0.057634 0.120467 0.307552 O\n0.442366 0.620467 0.192448 O\n0.442366 0.379533 0.307552 O\n0.949411 0.387684 0.834543 O\n0.949411 0.612316 0.665457 O\n0.550589 0.112316 0.834543 O\n0.550589 0.887684 0.665457 O\n0.050589 0.612316 0.165457 O\n0.050589 0.387684 0.334543 O\n0.449411 0.887684 0.165457 O\n0.449411 0.112316 0.334543 O\n0.211356 0.381854 0.117748 O\n0.211356 0.618146 0.382252 O\n0.288644 0.118146 0.117748 O\n0.288644 0.881854 0.382252 O\n0.788644 0.618146 0.882252 O\n0.788644 0.381854 0.617748 O\n0.711356 0.881854 0.882252 O\n0.711356 0.118146 0.617748 O\n0.069815 0.236271 0.977830 O\n0.069815 0.763729 0.522170 O\n0.430185 0.263729 0.977830 O\n0.430185 0.736271 0.522170 O\n0.930185 0.763729 0.022170 O\n0.930185 0.236271 0.477830 O\n0.569815 0.736271 0.022170 O\n0.569815 0.263729 0.477830 O\n0.714470 0.436939 0.077321 O\n0.714470 0.563061 0.422679 O\n0.785530 0.063061 0.077321 O\n0.785530 0.936939 0.422679 O\n0.285530 0.563061 0.922679 O\n0.285530 0.436939 0.577321 O\n0.214470 0.936939 0.922679 O\n0.214470 0.063061 0.577321 O\n0.250000 0.250000 0.799008 O\n0.250000 0.750000 0.700992 O\n0.750000 0.750000 0.200992 O\n0.750000 0.250000 0.299008 O\n",
"nsites": 80,
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"elements": [
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],
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"volume_molar": 7.438613733732027,
"formula_full": "Ca4 Zr4 Si12 H16 O44",
"formula_reduced": "CaZrSi3H4O11",
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{
"id": "mp-1224950",
"created_at": "2022-09-04T14:48:08.913834Z",
"structure_string": "Fe1 Co1 Sb4\n1.0\n3.270839 0.000000 0.000000\n0.000000 5.741837 0.000000\n0.000000 0.015321 6.474212\nFe Co Sb\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Co\n0.500000 0.304506 0.143812 Sb\n0.500000 0.695494 0.856188 Sb\n0.000000 0.804925 0.354461 Sb\n0.000000 0.195075 0.645539 Sb\n",
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{
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"created_at": "2022-09-04T14:48:08.923122Z",
"structure_string": "Zn2 Ni8 O12\n1.0\n1.456814 -4.877556 0.000000\n1.456814 4.877556 0.000000\n0.000000 0.000000 14.899220\nZn Ni O\n2 8 12\ndirect\n0.343430 0.656570 0.750000 Zn\n0.656570 0.343430 0.250000 Zn\n0.136358 0.863642 0.044573 Ni\n0.595524 0.404476 0.634784 Ni\n0.863642 0.136358 0.955427 Ni\n0.404476 0.595524 0.365216 Ni\n0.136358 0.863642 0.455427 Ni\n0.863642 0.136358 0.544573 Ni\n0.404476 0.595524 0.134784 Ni\n0.595524 0.404476 0.865216 Ni\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.953748 0.046252 0.839525 O\n0.046252 0.953748 0.160475 O\n0.046252 0.953748 0.339525 O\n0.953748 0.046252 0.660475 O\n0.221568 0.778432 0.923890 O\n0.778432 0.221568 0.076110 O\n0.778432 0.221568 0.423890 O\n0.221568 0.778432 0.576110 O\n0.697182 0.302818 0.750000 O\n0.302818 0.697182 0.250000 O\n",
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{
"id": "mp-1195170",
"created_at": "2022-09-04T14:48:08.934406Z",
"structure_string": "Ni10 H4 Se12 Cl8 O32\n1.0\n0.000000 -8.575910 0.000000\n-11.078377 4.287955 0.000000\n6.228394 0.000000 -11.431453\nNi H Se Cl O\n10 4 12 8 32\ndirect\n0.078465 0.328269 0.191301 Ni\n0.750196 0.671731 0.308699 Ni\n0.921535 0.671731 0.808699 Ni\n0.249804 0.328269 0.691301 Ni\n0.953128 0.513277 0.123949 Ni\n0.439852 0.486723 0.376051 Ni\n0.046872 0.486723 0.876051 Ni\n0.560148 0.513277 0.623949 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.680384 0.046133 0.924333 H\n0.634251 0.953867 0.575667 H\n0.319616 0.953867 0.075667 H\n0.365749 0.046133 0.424333 H\n0.741341 0.361474 0.289219 Se\n0.379866 0.638526 0.210781 Se\n0.258659 0.638526 0.710781 Se\n0.620134 0.361474 0.789219 Se\n0.600511 0.767729 0.900145 Se\n0.832782 0.232271 0.599855 Se\n0.399489 0.232271 0.099855 Se\n0.167218 0.767729 0.400145 Se\n0.910518 0.197511 0.900267 Se\n0.713007 0.802489 0.599733 Se\n0.089482 0.802489 0.099733 Se\n0.286993 0.197511 0.400267 Se\n0.950386 0.119231 0.197420 Cl\n0.831155 0.880769 0.302580 Cl\n0.049614 0.880769 0.802580 Cl\n0.168845 0.119231 0.697420 Cl\n0.160918 0.477389 0.403157 Cl\n0.683530 0.522611 0.096843 Cl\n0.839082 0.522611 0.596843 Cl\n0.316470 0.477389 0.903157 Cl\n0.864927 0.373150 0.188161 O\n0.491777 0.626850 0.311839 O\n0.135073 0.626850 0.811839 O\n0.508223 0.373150 0.688161 O\n0.743482 0.930300 0.947098 O\n0.813182 0.069700 0.552902 O\n0.256518 0.069700 0.052902 O\n0.186818 0.930300 0.447098 O\n0.026610 0.196881 0.008300 O\n0.829729 0.803119 0.491700 O\n0.973390 0.803119 0.991700 O\n0.170271 0.196881 0.508300 O\n0.678372 0.494160 0.330206 O\n0.184212 0.505840 0.169794 O\n0.321628 0.505840 0.669794 O\n0.815788 0.494160 0.830206 O\n0.317755 0.329931 0.208537 O\n0.987823 0.670069 0.291463 O\n0.682245 0.670069 0.791463 O\n0.012177 0.329931 0.708537 O\n0.543661 0.216740 0.193567 O\n0.326921 0.783260 0.306433 O\n0.456339 0.783260 0.806433 O\n0.673079 0.216740 0.693567 O\n0.071154 0.635826 0.046497 O\n0.435328 0.364174 0.453503 O\n0.928846 0.364174 0.953503 O\n0.564672 0.635826 0.546497 O\n0.695553 0.132097 0.921683 O\n0.563456 0.867903 0.578317 O\n0.304447 0.867903 0.078317 O\n0.436544 0.132097 0.421683 O\n",
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{
"id": "mp-1028873",
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"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n1.671937 -2.895880 0.000000\n1.671937 2.895880 0.000000\n0.000000 0.000000 38.076771\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333333 0.666667 0.419780 Te\n0.333333 0.666667 0.519435 Te\n0.000000 0.000000 0.469618 Mo\n0.333333 0.666667 0.281794 Mo\n0.000000 0.000000 0.093918 W\n0.333333 0.666667 0.657606 W\n0.000000 0.000000 0.701571 Se\n0.333333 0.666667 0.049908 Se\n0.333333 0.666667 0.137953 Se\n0.000000 0.000000 0.613576 Se\n0.000000 0.000000 0.321576 S\n0.000000 0.000000 0.242013 S\n",
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{
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{
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"structure_string": "Mn6 Fe6 N10\n1.0\n5.460528 -0.124843 0.142359\n-0.804623 5.879413 -0.359545\n-1.689896 -2.714757 6.831806\nMn Fe N\n6 6 10\ndirect\n0.826271 0.413108 0.599702 Mn\n0.173729 0.586892 0.400298 Mn\n0.582855 0.876757 0.855715 Mn\n0.417145 0.123243 0.144285 Mn\n0.711766 0.553123 0.210592 Mn\n0.288234 0.446877 0.789408 Mn\n0.030768 0.272248 0.018440 Fe\n0.969232 0.727752 0.981560 Fe\n0.717016 0.945055 0.541762 Fe\n0.282984 0.054946 0.458238 Fe\n0.127458 0.918099 0.726632 Fe\n0.872542 0.081901 0.273368 Fe\n0.993853 0.196562 0.755198 N\n0.006147 0.803438 0.244802 N\n0.853059 0.661535 0.500207 N\n0.146941 0.338465 0.499793 N\n0.651134 0.558243 0.798948 N\n0.348866 0.441757 0.201052 N\n0.411857 0.877376 0.609350 N\n0.588143 0.122624 0.390650 N\n0.271912 0.796106 0.921163 N\n0.728088 0.203894 0.078837 N\n",
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"elements": [
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],
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"density": 6.216524494368613,
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"formula_full": "Mn6 Fe6 N10",
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{
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"structure_string": "Sr4 Ca4 Sm4 Nb4 O24\n1.0\n8.389710 0.000000 0.000000\n0.000000 8.380445 0.000000\n0.000000 0.000000 8.391517\nSr Ca Sm Nb O\n4 4 4 4 24\ndirect\n-0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 -0.000000 Sr\n-0.000000 0.500000 -0.000000 Sr\n-0.000000 -0.000000 0.500000 Sr\n0.500000 -0.000000 0.500000 Ca\n0.500000 0.500000 -0.000000 Ca\n-0.000000 -0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.253012 0.250238 0.250836 Sm\n0.746988 0.749762 0.250836 Sm\n0.746988 0.250238 0.749164 Sm\n0.253012 0.749762 0.749164 Sm\n0.747201 0.749518 0.750977 Nb\n0.252799 0.250482 0.750977 Nb\n0.252799 0.749518 0.249023 Nb\n0.747201 0.250482 0.249023 Nb\n0.983006 0.207561 0.285772 O\n0.016994 0.792439 0.285772 O\n0.016994 0.207561 0.714228 O\n0.983006 0.792439 0.714228 O\n0.286058 0.983505 0.204223 O\n0.286058 0.016495 0.795777 O\n0.713942 0.016495 0.204223 O\n0.713942 0.983505 0.795777 O\n0.203877 0.282764 0.984013 O\n0.796123 0.282764 0.015987 O\n0.203877 0.717236 0.015987 O\n0.796123 0.717236 0.984013 O\n0.516925 0.305446 0.203879 O\n0.483075 0.694554 0.203879 O\n0.483075 0.305446 0.796121 O\n0.516925 0.694554 0.796121 O\n0.215467 0.517311 0.299678 O\n0.215467 0.482689 0.700322 O\n0.784533 0.482689 0.299678 O\n0.784533 0.517311 0.700322 O\n0.307486 0.206726 0.518116 O\n0.692514 0.206726 0.481884 O\n0.307486 0.793274 0.481884 O\n0.692514 0.793274 0.518116 O\n",
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"formula_full": "Sr4 Ca4 Sm4 Nb4 O24",
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{
"id": "mp-1220447",
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"structure_string": "Nd1 Fe3 O6\n1.0\n-2.681542 -4.644566 0.000000\n5.363083 0.000000 0.000000\n2.681542 1.548189 4.682759\nNd Fe O\n1 3 6\ndirect\n0.119260 0.880740 0.357781 Nd\n0.648897 0.351103 0.946691 Fe\n0.857508 0.142492 0.572524 Fe\n0.346452 0.653548 0.039357 Fe\n0.239902 0.048357 0.772085 O\n0.580540 0.760098 0.772085 O\n0.951643 0.419460 0.772085 O\n0.513415 0.320409 0.255797 O\n0.062792 0.486585 0.255797 O\n0.679591 0.937208 0.255797 O\n",
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"formula_full": "Nd1 Fe3 O6",
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]
}