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{
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"created_at": "2022-09-04T14:36:11.817650Z",
"updated_at": "2022-09-04T14:36:11.817683Z",
"structure_string": "Mn1 Cr1 Ni4 Sn2\n1.0\n4.087954 0.000741 6.158216\n1.858479 3.641075 6.158216\n0.001210 0.000741 7.391549\nMn Cr Ni Sn\n1 1 4 2\ndirect\n0.500000 0.499999 0.500001 Mn\n0.000000 0.000000 0.000000 Cr\n0.623334 0.623332 0.623335 Ni\n0.126567 0.126567 0.126568 Ni\n0.873433 0.873431 0.873435 Ni\n0.376666 0.376666 0.376667 Ni\n0.251266 0.251265 0.251267 Sn\n0.748734 0.748733 0.748736 Sn\n",
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{
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"structure_string": "Pr2 Fe2 Si2 C1\n1.0\n0.000000 -4.006512 -0.000000\n4.259324 -2.003256 -3.412120\n4.336133 -2.003256 3.621978\nPr Fe Si C\n2 2 2 1\ndirect\n0.441673 0.815069 0.301585 Pr\n0.558329 0.184930 0.698415 Pr\n0.807440 0.301024 0.084095 Fe\n0.192562 0.698975 0.915904 Fe\n0.817115 0.619064 0.746707 Si\n0.182887 0.380935 0.253292 Si\n0.000000 0.000000 0.000000 C\n",
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{
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"structure_string": "Cu1 H4 O2 F2\n1.0\n0.796663 0.000000 -3.236417\n-3.580249 -3.680937 1.458190\n-3.580249 3.680937 1.458190\nCu H O F\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.007849 0.770248 0.445764 H\n0.007849 0.445764 0.770248 H\n0.992153 0.229753 0.554236 H\n0.992153 0.554236 0.229753 H\n0.000000 0.739436 0.260565 O\n0.000000 0.260565 0.739436 O\n0.947261 0.237214 0.237214 F\n0.052741 0.762787 0.762787 F\n",
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{
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"created_at": "2022-09-04T14:36:12.825448Z",
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"structure_string": "Nb4 Tl4 B8 O24\n1.0\n7.431766 0.000000 0.000000\n0.000000 7.823110 0.000000\n0.000000 0.000000 9.460907\nNb Tl B O\n4 4 8 24\ndirect\n0.237931 0.845166 0.865577 Nb\n0.737931 0.654834 0.365577 Nb\n0.762070 0.154834 0.365577 Nb\n0.262070 0.345166 0.865577 Nb\n0.254916 -0.002056 0.257831 Tl\n0.754916 0.502056 0.757831 Tl\n0.745084 0.002056 0.757831 Tl\n0.245084 0.497944 0.257831 Tl\n0.592942 0.232719 0.075695 B\n0.922916 0.291200 0.078887 B\n0.077085 0.708800 0.578887 B\n0.577085 0.791200 0.078887 B\n0.907059 0.732719 0.075695 B\n0.092942 0.267281 0.575695 B\n0.422915 0.208800 0.578887 B\n0.407059 0.767281 0.575695 B\n0.947047 0.231410 0.213039 O\n0.245985 0.714410 0.511627 O\n0.563570 0.724947 0.511471 O\n0.754015 0.285590 0.011627 O\n0.552954 0.731410 0.213039 O\n0.317947 0.573066 0.864220 O\n0.817947 0.926934 0.364219 O\n0.182054 0.073066 0.864220 O\n0.936431 0.224947 0.511471 O\n0.940282 0.635689 0.502856 O\n0.407937 0.856968 0.698998 O\n0.592064 0.143032 0.198998 O\n0.447047 0.268590 0.713039 O\n0.436431 0.275053 0.011471 O\n0.745986 0.785590 0.011627 O\n0.052953 0.768590 0.713039 O\n0.059719 0.364311 0.002856 O\n0.254015 0.214410 0.511627 O\n0.559719 0.135689 0.502856 O\n0.092064 0.356968 0.698998 O\n0.682054 0.426934 0.364219 O\n0.440282 0.864311 0.002856 O\n0.063570 0.775053 0.011471 O\n0.907937 0.643032 0.198998 O\n",
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{
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"structure_string": "Li3 V4 Fe1 O12\n1.0\n6.652319 -0.321500 -0.098536\n-1.028080 6.580257 0.098536\n-1.525956 1.371254 5.468440\nLi V Fe O\n3 4 1 12\ndirect\n0.083353 0.083353 0.750000 Li\n0.282306 0.282307 0.250000 Li\n0.726195 0.726195 0.750000 Li\n0.188849 0.619822 0.759536 V\n0.381237 0.805156 0.263357 V\n0.619821 0.188849 0.740464 V\n0.805155 0.381237 0.236643 V\n0.922473 0.922473 0.250000 Fe\n0.791032 0.001458 0.856976 O\n0.606264 0.313655 0.418146 O\n0.637407 0.912803 0.281168 O\n0.680064 0.389060 0.915903 O\n0.313655 0.606265 0.081854 O\n0.069754 0.375902 0.754918 O\n0.389060 0.680065 0.584097 O\n0.216083 0.997125 0.176404 O\n0.912803 0.637407 0.218832 O\n0.001458 0.791032 0.643024 O\n0.375902 0.069754 0.745082 O\n0.997125 0.216083 0.323596 O\n",
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{
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"structure_string": "Pr1 B2 Rh2 C1\n1.0\n3.660392 -0.000000 -1.295327\n-0.458386 3.631578 -1.295327\n0.005947 0.006746 5.836320\nPr B Rh C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.645148 0.645150 0.290298 B\n0.354851 0.354852 0.709701 B\n0.750000 0.250001 0.500000 Rh\n0.249999 0.750001 0.500000 Rh\n0.499999 0.500000 -0.000001 C\n",
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"structure_string": "Li2 Ge4 P6 O24\n1.0\n7.235785 -0.026865 4.206706\n2.407566 6.823557 4.206706\n-0.038118 -0.026865 8.369677\nLi Ge P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500001 Li\n0.139897 0.139897 0.139897 Ge\n0.360103 0.360103 0.360104 Ge\n0.860103 0.860102 0.860105 Ge\n0.639897 0.639896 0.639898 Ge\n0.750000 0.461115 0.038885 P\n0.461115 0.038884 0.750001 P\n0.038885 0.750000 0.461116 P\n0.250000 0.538884 0.961117 P\n0.538884 0.961116 0.250001 P\n0.961115 0.249999 0.538886 P\n0.264040 0.055720 0.920166 O\n0.555721 0.764040 0.420166 O\n0.944279 0.079833 0.735961 O\n0.079835 0.735959 0.944280 O\n0.735959 0.944279 0.079835 O\n0.235960 0.579834 0.444280 O\n0.579834 0.444279 0.235960 O\n0.444279 0.235959 0.579835 O\n0.055721 0.920166 0.264041 O\n0.920165 0.264040 0.055722 O\n0.871931 0.697341 0.493432 O\n0.128069 0.302658 0.506570 O\n0.493430 0.871931 0.697342 O\n0.006570 0.802659 0.628069 O\n0.802659 0.628069 0.006571 O\n0.628069 0.006569 0.802660 O\n0.420166 0.555720 0.764042 O\n0.302659 0.506570 0.128069 O\n0.506570 0.128068 0.302659 O\n0.993430 0.197340 0.371932 O\n0.197341 0.371930 0.993431 O\n0.371931 0.993430 0.197342 O\n0.697341 0.493429 0.871932 O\n0.764040 0.420165 0.555722 O\n",
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{
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"updated_at": "2022-09-04T14:36:17.952152Z",
"structure_string": "Na8 Te4 H40 O32\n1.0\n6.677936 3.678778 -0.847417\n-6.677936 3.678778 0.847417\n0.104157 0.000000 17.021862\nNa Te H O\n8 4 40 32\ndirect\n0.469051 0.564037 0.575156 Na\n0.564037 0.469051 0.924844 Na\n0.530950 0.435963 0.424844 Na\n0.435963 0.530949 0.075156 Na\n0.516372 0.516371 0.750000 Na\n0.483629 0.483629 0.250000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 -0.000000 -0.000000 Na\n0.147325 0.825570 0.183255 Te\n0.825570 0.147325 0.316745 Te\n0.852676 0.174430 0.816745 Te\n0.174431 0.852675 0.683255 Te\n0.875270 0.768186 0.342713 H\n0.768186 0.875270 0.157287 H\n0.832045 0.843293 0.455188 H\n0.843293 0.832045 0.044812 H\n0.167956 0.156707 0.544812 H\n0.156707 0.167955 0.955188 H\n0.874138 0.805236 0.545536 H\n0.125863 0.194764 0.454464 H\n0.588076 0.911045 0.655866 H\n0.795906 0.901209 0.655619 H\n0.901209 0.795906 0.844381 H\n0.204095 0.098791 0.344381 H\n0.098791 0.204095 0.155619 H\n0.231814 0.124730 0.842713 H\n0.911045 0.588076 0.844134 H\n0.411924 0.088956 0.344134 H\n0.088956 0.411924 0.155866 H\n0.194764 0.125862 0.045536 H\n0.124730 0.231814 0.657287 H\n0.805236 0.874138 0.954463 H\n0.877771 0.556792 0.340050 H\n0.556792 0.877770 0.159950 H\n0.774418 0.469308 0.646701 H\n0.469309 0.774418 0.853299 H\n0.530692 0.225583 0.146701 H\n0.554886 0.253250 0.647318 H\n0.253251 0.554886 0.852682 H\n0.445115 0.746750 0.352682 H\n0.746750 0.445115 0.147318 H\n0.432964 0.840471 0.458918 H\n0.225583 0.530692 0.353299 H\n0.567037 0.159529 0.541082 H\n0.159530 0.567036 0.958918 H\n0.366013 0.851294 0.543598 H\n0.851295 0.366013 0.956402 H\n0.633988 0.148706 0.456402 H\n0.148706 0.633987 0.043598 H\n0.122230 0.443208 0.659950 H\n0.840471 0.432964 0.041082 H\n0.443209 0.122230 0.840050 H\n0.755959 0.341671 0.997728 O\n0.733545 0.780757 0.000942 O\n0.219244 0.266456 0.500942 O\n0.266456 0.219244 0.999058 O\n0.651973 0.828592 0.673527 O\n0.828593 0.651973 0.826473 O\n0.348027 0.171408 0.326473 O\n0.376772 0.595943 0.345760 O\n0.623228 0.404057 0.654240 O\n0.404058 0.623228 0.845759 O\n0.595943 0.376772 0.154240 O\n0.341671 0.755959 0.502272 O\n0.780757 0.733544 0.499058 O\n0.171408 0.348027 0.173527 O\n0.622331 0.794257 0.172598 O\n0.992655 0.420561 0.874260 O\n0.377670 0.205743 0.827402 O\n0.205743 0.377669 0.672597 O\n0.402497 0.968547 0.134035 O\n0.968547 0.402497 0.365965 O\n0.597503 0.031454 0.865965 O\n0.031454 0.597503 0.634035 O\n0.007345 0.579440 0.125740 O\n0.579440 0.007345 0.374260 O\n0.420561 0.992655 0.625740 O\n0.023792 0.962446 0.125514 O\n0.962447 0.023792 0.374486 O\n0.976208 0.037554 0.874486 O\n0.037554 0.976208 0.625514 O\n0.658329 0.244042 0.497728 O\n0.794258 0.622331 0.327402 O\n0.244042 0.658329 0.002272 O\n",
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{
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"created_at": "2022-09-04T14:36:21.607421Z",
"updated_at": "2022-09-04T14:36:21.607440Z",
"structure_string": "Mg8 P4 Cl4 O16\n1.0\n4.831328 0.000000 0.000000\n0.000000 7.936312 0.000000\n0.000000 0.000000 10.979633\nMg P Cl O\n8 4 4 16\ndirect\n0.508116 0.162846 0.373462 Mg\n0.008115 0.837154 0.626538 Mg\n0.000514 0.401894 0.621411 Mg\n0.008115 0.662846 0.126538 Mg\n0.508116 0.337154 0.873462 Mg\n0.500514 0.901894 0.878588 Mg\n0.000514 0.098106 0.121411 Mg\n0.500514 0.598106 0.378589 Mg\n0.953034 0.120698 0.833380 P\n0.453034 0.879302 0.166620 P\n0.953034 0.379302 0.333380 P\n0.453034 0.620698 0.666620 P\n0.758704 0.878735 0.436386 Cl\n0.258704 0.121265 0.563614 Cl\n0.258704 0.378735 0.063614 Cl\n0.758704 0.621265 0.936386 Cl\n0.846691 0.959193 0.770215 O\n0.295262 0.876166 0.041554 O\n0.269991 0.120221 0.848544 O\n0.295262 0.623833 0.541554 O\n0.346590 0.720855 0.233789 O\n0.795262 0.376166 0.458445 O\n0.846691 0.540806 0.270215 O\n0.769991 0.879778 0.151456 O\n0.795262 0.123833 0.958445 O\n0.846590 0.220856 0.266210 O\n0.769991 0.620221 0.651456 O\n0.346590 0.779144 0.733789 O\n0.346690 0.459193 0.729785 O\n0.846590 0.279144 0.766210 O\n0.269991 0.379778 0.348544 O\n0.346690 0.040806 0.229785 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-Mg-O-P",
"density": 2.8247004699246823,
"density_atomic": 0.07601107921663945,
"volume": 420.991259824067,
"volume_molar": 7.922714454344577,
"formula_full": "Mg8 P4 Cl4 O16",
"formula_reduced": "Mg2PClO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.2731814584375,
"spacegroup": 33
},
{
"id": "jvasp-105415",
"created_at": "2022-09-04T14:36:31.302966Z",
"updated_at": "2022-09-04T14:36:31.303000Z",
"structure_string": "Sc1 Co1 Ni1 Sn1\n1.0\n3.804537 -0.000000 2.196550\n1.268179 3.586952 2.196550\n-0.000000 -0.000000 4.393101\nSc Co Ni Sn\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.750001 0.750000 0.749999 Co\n0.250000 0.250000 0.250000 Ni\n0.500001 0.500000 0.500000 Sn\n",
"nsites": 4,
"nelements": 4,
"elements": [
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"Ni",
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],
"chemical_system": "Co-Ni-Sc-Sn",
"density": 7.791277915763844,
"density_atomic": 0.06672082783239427,
"volume": 59.951294520028746,
"volume_molar": 9.025878358595744,
"formula_full": "Sc1 Co1 Ni1 Sn1",
"formula_reduced": "ScCoNiSn",
"formula_anonymous": "ABCD",
"energy_above_hull": 1.7138550625000004,
"spacegroup": 216
}
]
}