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{
"id": "mp-1199889",
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"structure_string": "Al6 P4 O32\n1.0\n7.786838 0.000000 0.000000\n-1.227954 7.794571 0.000000\n-2.820638 -2.047666 10.659691\nAl P O\n6 4 32\ndirect\n0.891095 0.250090 0.726804 Al\n0.108905 0.749910 0.273196 Al\n0.432725 0.156317 0.706678 Al\n0.567275 0.843683 0.293322 Al\n0.918124 0.353347 0.282245 Al\n0.081876 0.646653 0.717755 Al\n0.138014 0.321995 0.551629 P\n0.861986 0.678005 0.448371 P\n0.173521 0.061247 0.879188 P\n0.826479 0.938753 0.120812 P\n0.988374 0.220155 0.598022 O\n0.011626 0.779845 0.401978 O\n0.082219 0.296031 0.408340 O\n0.917781 0.703969 0.591660 O\n0.180853 0.517325 0.613627 O\n0.819147 0.482675 0.386373 O\n0.314804 0.248917 0.588547 O\n0.685196 0.751083 0.411453 O\n0.316827 0.147735 0.819344 O\n0.683173 0.852265 0.180656 O\n0.000028 0.134922 0.835546 O\n0.999972 0.865078 0.164454 O\n0.119530 0.861282 0.818524 O\n0.880470 0.138718 0.181476 O\n0.246040 0.091212 0.019530 O\n0.753960 0.908788 0.980470 O\n0.652350 0.152650 0.649309 O\n0.347650 0.847350 0.350691 O\n0.375991 0.894289 0.655059 O\n0.624009 0.105711 0.344941 O\n0.666772 0.226062 0.788462 O\n0.333228 0.773938 0.211538 O\n0.952172 0.483110 0.775966 O\n0.047828 0.516890 0.224034 O\n0.757708 0.584114 0.811352 O\n0.242292 0.415886 0.188648 O\n0.480675 0.824793 0.603762 O\n0.519325 0.175207 0.396238 O\n0.696940 0.324908 0.155408 O\n0.303060 0.675092 0.844592 O\n0.756117 0.597989 0.919723 O\n0.243883 0.402011 0.080277 O\n",
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"spacegroup": 2
},
{
"id": "mp-1225660",
"created_at": "2022-09-04T14:39:10.464401Z",
"structure_string": "Dy6 Ga8 Cu4\n1.0\n2.216358 5.167357 0.000000\n-2.216358 5.167357 0.000000\n0.000000 4.392935 15.214870\nDy Ga Cu\n6 8 4\ndirect\n0.608456 0.608456 0.074786 Dy\n0.942177 0.942177 0.402170 Dy\n0.275722 0.275722 0.737683 Dy\n0.724107 0.724107 0.260866 Dy\n0.056185 0.056185 0.594965 Dy\n0.390062 0.390062 0.928148 Dy\n0.379618 0.379618 0.536670 Ga\n0.712732 0.712732 0.870611 Ga\n0.904270 0.904270 0.073427 Ga\n0.237161 0.237161 0.406566 Ga\n0.569992 0.569992 0.740057 Ga\n0.427481 0.427481 0.259467 Ga\n0.757332 0.757332 0.594978 Ga\n0.090896 0.090896 0.928731 Ga\n0.295900 0.295900 0.127940 Cu\n0.627757 0.627757 0.461895 Cu\n0.961543 0.961543 0.794735 Cu\n0.038608 0.038608 0.206306 Cu\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Cu-Dy-Ga",
"density": 8.514502016954317,
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"volume": 348.50307966988987,
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"formula_full": "Dy6 Ga8 Cu4",
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"energy": -78.33344166,
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"spacegroup": 8
},
{
"id": "mp-1183511",
"created_at": "2022-09-04T14:39:10.464750Z",
"structure_string": "Ca1 Ag3\n1.0\n-2.189331 2.189331 4.410358\n2.189331 -2.189331 4.410358\n2.189331 2.189331 -4.410358\nCa Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n",
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"formula_full": "Ca1 Ag3",
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{
"id": "mp-2369",
"created_at": "2022-09-04T14:39:10.467376Z",
"structure_string": "Sn4 Pd4\n1.0\n3.909425 0.000000 0.000000\n0.000000 6.336056 0.000000\n0.000000 0.000000 6.460662\nSn Pd\n4 4\ndirect\n0.750000 0.307992 0.908649 Sn\n0.750000 0.807992 0.591351 Sn\n0.250000 0.692008 0.091351 Sn\n0.250000 0.192008 0.408649 Sn\n0.750000 0.489908 0.312694 Pd\n0.750000 0.989908 0.187306 Pd\n0.250000 0.510092 0.687306 Pd\n0.250000 0.010092 0.812694 Pd\n",
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"volume": 160.03276676383982,
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"formula_full": "Sn4 Pd4",
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"updated_at": "2021-11-28T01:34:29.409000Z",
"spacegroup": 62
},
{
"id": "mp-1217236",
"created_at": "2022-09-04T14:39:10.474609Z",
"structure_string": "Ti6 Cr6 Si10\n1.0\n0.000000 0.000000 -4.834582\n-0.029522 -7.553879 0.000000\n-7.969108 -3.807977 -2.417291\nTi Cr Si\n6 6 10\ndirect\n0.357394 0.740706 0.285211 Ti\n0.642606 0.259294 0.714789 Ti\n0.141019 0.036039 0.717962 Ti\n0.858981 0.963961 0.282038 Ti\n0.065523 0.321716 0.868953 Ti\n0.934477 0.678284 0.131047 Ti\n0.944682 0.691476 0.617129 Cr\n0.561811 0.308524 0.382871 Cr\n0.055318 0.308524 0.382871 Cr\n0.438189 0.691476 0.617129 Cr\n0.439036 0.192126 0.121928 Cr\n0.560964 0.807874 0.878072 Cr\n0.256323 0.000000 0.000000 Si\n0.743677 0.000000 0.000000 Si\n0.217093 0.422049 0.565814 Si\n0.782907 0.577951 0.434186 Si\n0.288843 0.994962 0.422313 Si\n0.711157 0.005038 0.577687 Si\n0.434739 0.511691 0.130523 Si\n0.565261 0.488309 0.869477 Si\n0.068280 0.659900 0.863440 Si\n0.931720 0.340100 0.136560 Si\n",
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"elements": [
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"formula_full": "Ti6 Cr6 Si10",
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},
{
"id": "mp-1227893",
"created_at": "2022-09-04T14:39:10.475234Z",
"structure_string": "Ba1 Pr3 Ni2 O8\n1.0\n2.720126 -6.405827 0.000000\n2.720126 6.405827 0.000000\n0.000000 0.000000 5.487866\nBa Pr Ni O\n1 3 2 8\ndirect\n0.855747 0.144253 0.500000 Ba\n0.362835 0.637165 0.000000 Pr\n0.638691 0.361309 0.000000 Pr\n0.135380 0.864620 0.500000 Pr\n0.499821 0.500179 0.500000 Ni\n0.997314 0.002686 0.000000 Ni\n0.179792 0.820208 0.000000 O\n0.658444 0.341556 0.500000 O\n0.320525 0.679475 0.500000 O\n0.824685 0.175315 0.000000 O\n0.260151 0.246767 0.763246 O\n0.753233 0.739849 0.236754 O\n0.260151 0.246767 0.236754 O\n0.753233 0.739849 0.763246 O\n",
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"elements": [
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],
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"density": 6.993268926408122,
"density_atomic": 0.07320324182158991,
"volume": 191.2483607504793,
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"formula_full": "Ba1 Pr3 Ni2 O8",
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"energy": -105.94404383,
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{
"id": "mp-758855",
"created_at": "2022-09-04T14:39:10.476315Z",
"structure_string": "Li8 Zn8 B8 O24\n1.0\n5.082049 0.000000 0.000000\n-0.014874 8.859268 0.000000\n-0.081205 -0.002639 11.221704\nLi Zn B O\n8 8 8 24\ndirect\n0.675386 0.014506 0.166377 Li\n0.348312 0.997881 0.897597 Li\n0.336074 0.002560 0.352538 Li\n0.824336 0.509519 0.333115 Li\n0.103767 0.491515 0.725603 Li\n0.165178 0.509142 0.152855 Li\n0.152164 0.506343 0.534286 Li\n0.660874 0.993502 0.672366 Li\n0.854948 0.169118 0.890570 Zn\n0.160441 0.162420 0.621020 Zn\n0.661826 0.345010 0.101907 Zn\n0.344232 0.325716 0.352666 Zn\n0.651432 0.666414 0.650265 Zn\n0.839730 0.837705 0.394693 Zn\n0.366487 0.654729 0.908374 Zn\n0.150368 0.839307 0.112059 Zn\n0.843638 0.168852 0.371341 B\n0.167341 0.170796 0.129892 B\n0.658018 0.335592 0.625407 B\n0.345429 0.326611 0.885095 B\n0.663813 0.672646 0.133741 B\n0.844597 0.831145 0.874178 B\n0.340007 0.670429 0.367193 B\n0.152092 0.826342 0.623001 B\n0.704981 0.036586 0.348857 O\n0.903272 0.169231 0.098791 O\n0.310494 0.038151 0.130928 O\n0.780745 0.198195 0.649136 O\n0.723015 0.307040 0.356964 O\n0.223123 0.191134 0.854126 O\n0.110663 0.161764 0.404135 O\n0.605209 0.325821 0.925177 O\n0.810660 0.467015 0.620775 O\n0.293435 0.306467 0.162221 O\n0.383855 0.344865 0.609500 O\n0.798830 0.539350 0.153757 O\n0.210801 0.460463 0.878434 O\n0.713564 0.700040 0.838146 O\n0.605227 0.665386 0.388929 O\n0.196947 0.533274 0.364018 O\n0.397154 0.664517 0.097025 O\n0.781883 0.810743 0.147284 O\n0.881788 0.835310 0.592795 O\n0.263916 0.682755 0.637603 O\n0.207217 0.804737 0.348024 O\n0.712356 0.967548 0.863138 O\n0.105617 0.828095 0.916793 O\n0.297220 0.956626 0.637037 O\n",
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"formula_full": "Li8 Zn8 B8 O24",
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{
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"structure_string": "In10 Ge4 N12\n1.0\n6.119349 0.177310 0.278246\n-3.202606 5.205113 0.000000\n-1.464679 -0.901189 13.057843\nIn Ge N\n10 4 12\ndirect\n0.000000 0.458347 0.750000 In\n0.000000 0.541653 0.250000 In\n0.141488 0.727202 0.950845 In\n0.858512 0.585714 0.549155 In\n0.858512 0.272798 0.049155 In\n0.141488 0.414286 0.450845 In\n0.292018 0.120823 0.694911 In\n0.707982 0.828805 0.805089 In\n0.707982 0.879177 0.305089 In\n0.292018 0.171195 0.194911 In\n0.609223 0.947715 0.587543 Ge\n0.390777 0.338492 0.912457 Ge\n0.390777 0.052285 0.412457 Ge\n0.609223 0.661508 0.087543 Ge\n0.425793 0.849122 0.702414 N\n0.574207 0.423329 0.797586 N\n0.574207 0.150878 0.297586 N\n0.425793 0.576671 0.202414 N\n0.514902 0.208684 0.545205 N\n0.485098 0.693782 0.954795 N\n0.485098 0.791316 0.454795 N\n0.514902 0.306218 0.045205 N\n0.892439 0.914522 0.630106 N\n0.107561 0.022082 0.869894 N\n0.107561 0.085478 0.369894 N\n0.892439 0.977918 0.130106 N\n",
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{
"id": "mp-762500",
"created_at": "2022-09-04T14:39:10.483515Z",
"structure_string": "Li2 Ti4 P6 O22\n1.0\n4.394556 5.881454 0.000000\n-4.394556 5.881454 0.000000\n0.000000 3.839082 7.985337\nLi Ti P O\n2 4 6 22\ndirect\n0.515322 0.986886 0.261017 Li\n0.013114 0.484678 0.738983 Li\n0.889808 0.359198 0.205991 Ti\n0.359178 0.888711 0.707283 Ti\n0.640802 0.110192 0.794009 Ti\n0.111289 0.640822 0.292717 Ti\n0.548463 0.674103 0.036992 P\n0.954123 0.045877 0.000000 P\n0.676393 0.548267 0.535796 P\n0.325897 0.451537 0.963008 P\n0.045261 0.954739 0.500000 P\n0.451733 0.323607 0.464204 P\n0.991819 0.880302 0.157113 O\n0.879500 0.993485 0.656390 O\n0.754593 0.608177 0.061860 O\n0.537277 0.844166 0.874376 O\n0.388700 0.726684 0.188309 O\n0.959885 0.254085 0.003053 O\n0.608199 0.757309 0.555348 O\n0.508968 0.491032 0.000000 O\n0.846314 0.536429 0.373306 O\n0.730111 0.390678 0.687301 O\n0.253261 0.959490 0.504669 O\n0.745915 0.040115 0.996947 O\n0.273316 0.611300 0.811691 O\n0.155834 0.462723 0.125624 O\n0.493763 0.506237 0.500000 O\n0.391823 0.245407 0.938140 O\n0.040510 0.746739 0.495331 O\n0.609322 0.269889 0.312699 O\n0.463571 0.153686 0.626694 O\n0.242691 0.391801 0.444652 O\n0.119698 0.008181 0.842887 O\n0.006515 0.120500 0.343610 O\n",
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"formula_full": "Li2 Ti4 P6 O22",
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{
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{
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{
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"structure_string": "Rb8 Sn8 S32\n1.0\n10.125696 0.000000 0.000000\n0.000000 10.060653 0.000000\n0.000000 5.924113 14.168412\nRb Sn S\n8 8 32\ndirect\n0.366046 0.857134 0.796329 Rb\n0.866046 0.142866 0.703671 Rb\n0.633954 0.142866 0.203671 Rb\n0.133954 0.857134 0.296329 Rb\n0.275285 0.378522 0.592541 Rb\n0.775285 0.621478 0.907459 Rb\n0.724715 0.621478 0.407459 Rb\n0.224715 0.378522 0.092541 Rb\n0.174940 0.989240 0.985878 Sn\n0.674940 0.010760 0.514122 Sn\n0.825060 0.010760 0.014122 Sn\n0.325060 0.989240 0.485878 Sn\n0.999888 0.812717 0.594356 Sn\n0.499888 0.187283 0.905644 Sn\n0.000112 0.187283 0.405644 Sn\n0.500112 0.812717 0.094356 Sn\n0.274960 0.750408 0.039431 S\n0.774960 0.249592 0.460569 S\n0.725040 0.249592 0.960569 S\n0.225040 0.750408 0.539431 S\n0.037266 0.081592 0.079940 S\n0.537266 0.918408 0.420060 S\n0.962734 0.918408 0.920060 S\n0.462734 0.081592 0.579940 S\n0.897430 0.938011 0.427417 S\n0.397430 0.061989 0.072583 S\n0.102570 0.061989 0.572583 S\n0.602570 0.938011 0.927417 S\n0.066148 0.711174 0.775179 S\n0.566148 0.288826 0.724821 S\n0.933852 0.288826 0.224821 S\n0.433852 0.711174 0.275179 S\n0.271464 0.152851 0.838100 S\n0.771464 0.847149 0.661900 S\n0.728536 0.847149 0.161900 S\n0.228536 0.152851 0.338100 S\n0.140827 0.509746 0.803652 S\n0.640827 0.490254 0.696348 S\n0.859173 0.490254 0.196348 S\n0.359173 0.509746 0.303652 S\n0.343339 0.534882 0.774414 S\n0.843339 0.465118 0.725586 S\n0.656661 0.465118 0.225586 S\n0.156661 0.534882 0.274414 S\n0.441027 0.445396 0.900590 S\n0.941027 0.554604 0.599410 S\n0.558973 0.554604 0.099410 S\n0.058973 0.445396 0.400590 S\n",
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],
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"density": 3.0596887681259255,
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"volume": 1443.351911776768,
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"formula_full": "Rb8 Sn8 S32",
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"updated_at": "2021-11-28T01:34:31.526000Z",
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}
]
}