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{
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{
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{
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{
"id": "mp-1221072",
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"structure_string": "Na2 Sr22 Pt6 O36\n1.0\n4.913447 -8.510340 0.000000\n4.913447 8.510340 0.000000\n0.000000 0.000000 11.945135\nNa Sr Pt O\n2 22 6 36\ndirect\n0.666667 0.333333 0.833621 Na\n0.333333 0.666667 0.166379 Na\n0.365823 0.000000 0.500000 Sr\n0.690028 0.666404 0.166133 Sr\n0.023623 0.333596 0.833867 Sr\n0.634177 0.634177 0.500000 Sr\n0.976377 0.309972 0.166133 Sr\n0.309972 0.976377 0.833867 Sr\n0.000000 0.365823 0.500000 Sr\n0.333596 0.023623 0.166133 Sr\n0.666404 0.690028 0.833867 Sr\n0.036209 0.698287 0.329762 Sr\n0.367852 0.367852 0.000000 Sr\n0.698287 0.036209 0.670238 Sr\n0.662078 0.963791 0.329762 Sr\n0.000000 0.632148 0.000000 Sr\n0.337922 0.301713 0.670238 Sr\n0.301713 0.337922 0.329762 Sr\n0.632148 0.000000 0.000000 Sr\n0.963791 0.662078 0.670238 Sr\n0.000000 0.000000 0.500000 Sr\n0.666667 0.333333 0.333300 Sr\n0.333333 0.666667 0.666700 Sr\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.080802 Pt\n0.333333 0.666667 0.414316 Pt\n0.000000 0.000000 0.750155 Pt\n0.666667 0.333333 0.585684 Pt\n0.333333 0.666667 0.919198 Pt\n0.000000 0.000000 0.249845 Pt\n0.490418 0.641166 0.315287 O\n0.823667 0.307942 0.982615 O\n0.159479 0.974143 0.650153 O\n0.150747 0.509582 0.315287 O\n0.484275 0.176333 0.982615 O\n0.814663 0.840521 0.650153 O\n0.358834 0.849253 0.315287 O\n0.692058 0.515725 0.982615 O\n0.025857 0.185337 0.650153 O\n0.825528 0.518289 0.483766 O\n0.158787 0.184472 0.149747 O\n0.491499 0.850813 0.817254 O\n0.692761 0.174472 0.483766 O\n0.025685 0.841213 0.149747 O\n0.359314 0.508501 0.817254 O\n0.481711 0.307239 0.483766 O\n0.815528 0.974315 0.149747 O\n0.149187 0.640686 0.817254 O\n0.174472 0.692761 0.516234 O\n0.508501 0.359314 0.182746 O\n0.841213 0.025685 0.850253 O\n0.518289 0.825528 0.516234 O\n0.850813 0.491499 0.182746 O\n0.184472 0.158787 0.850253 O\n0.307239 0.481711 0.516234 O\n0.640686 0.149187 0.182746 O\n0.974315 0.815528 0.850253 O\n0.840521 0.814663 0.349847 O\n0.176333 0.484275 0.017385 O\n0.509582 0.150747 0.684713 O\n0.974143 0.159479 0.349847 O\n0.307942 0.823667 0.017385 O\n0.641166 0.490418 0.684713 O\n0.185337 0.025857 0.349847 O\n0.515725 0.692058 0.017385 O\n0.849253 0.358834 0.684713 O\n",
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{
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"created_at": "2022-09-04T14:44:29.650290Z",
"structure_string": "Mg1 Zn4 Ag5\n1.0\n3.136571 0.000000 0.000000\n0.000000 3.136571 0.000000\n0.000000 0.000000 16.986630\nMg Zn Ag\n1 4 5\ndirect\n0.500000 0.500000 0.100000 Mg\n0.500000 0.500000 0.305037 Zn\n0.500000 0.500000 0.500685 Zn\n0.500000 0.500000 0.699315 Zn\n0.500000 0.500000 0.894963 Zn\n0.000000 0.000000 0.991313 Ag\n0.000000 0.000000 0.208687 Ag\n0.000000 0.000000 0.402742 Ag\n0.000000 0.000000 0.600000 Ag\n0.000000 0.000000 0.797258 Ag\n",
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{
"id": "mp-1228128",
"created_at": "2022-09-04T14:44:29.729716Z",
"structure_string": "Ba3 Sr1 Sn12\n1.0\n5.341041 0.000000 0.000000\n0.000000 7.354143 0.000000\n0.000000 0.000000 12.980472\nBa Sr Sn\n3 1 12\ndirect\n0.000000 0.000000 0.667270 Ba\n0.500000 0.000000 0.332632 Ba\n0.500000 0.500000 0.833505 Ba\n0.000000 0.500000 0.166633 Sr\n0.500000 0.500000 0.354114 Sn\n0.500000 0.000000 0.858816 Sn\n0.500000 0.781980 0.072590 Sn\n0.500000 0.287546 0.570053 Sn\n0.500000 0.218020 0.072590 Sn\n0.500000 0.712454 0.570053 Sn\n0.000000 0.000000 0.143161 Sn\n0.000000 0.500000 0.642268 Sn\n0.000000 0.712192 0.427670 Sn\n0.000000 0.214193 0.930486 Sn\n0.000000 0.287808 0.427670 Sn\n0.000000 0.785807 0.930486 Sn\n",
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{
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"structure_string": "Li17 Cl5 O6\n1.0\n3.836373 0.000000 0.000000\n0.000000 -0.004837 5.579158\n0.000000 -16.716989 -0.938296\nLi Cl O\n17 5 6\ndirect\n0.500000 0.266607 0.909812 Li\n0.500000 0.240522 0.566891 Li\n0.500000 0.333437 0.240681 Li\n0.500000 0.717195 0.752808 Li\n0.500000 0.678869 0.435350 Li\n0.500000 0.771441 0.082930 Li\n0.500000 0.207286 0.741622 Li\n0.500000 0.273430 0.077862 Li\n0.500000 0.756536 0.916416 Li\n0.500000 0.729504 0.594215 Li\n0.500000 0.801042 0.249326 Li\n0.000000 0.990843 0.828634 Li\n0.000000 0.973608 0.503552 Li\n0.000000 0.041756 0.159038 Li\n0.000000 0.515246 0.996507 Li\n0.000000 0.460181 0.664020 Li\n0.000000 0.526277 0.343131 Li\n0.000000 0.491512 0.836344 Cl\n0.000000 0.441460 0.493338 Cl\n0.000000 0.538442 0.161203 Cl\n0.000000 0.014410 0.009490 Cl\n0.000000 0.960068 0.677554 Cl\n0.500000 0.990502 0.836191 O\n0.500000 0.937002 0.510260 O\n0.500000 0.044204 0.173800 O\n0.500000 0.515206 0.998308 O\n0.500000 0.462892 0.665827 O\n0.500000 0.570517 0.324892 O\n",
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{
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"structure_string": "Na2 B14 H28 C4 N4 O28\n1.0\n7.541253 -0.101739 -0.770854\n-1.876008 8.244941 -0.779237\n0.255413 -0.240231 11.637015\nNa B H C N O\n2 14 28 4 4 28\ndirect\n0.616498 0.803998 0.005634 Na\n0.383502 0.196002 0.994366 Na\n0.293587 0.871748 0.820273 B\n0.706413 0.128252 0.179727 B\n0.216321 0.641675 0.938983 B\n0.783679 0.358325 0.061017 B\n0.985708 0.791210 0.891135 B\n0.014292 0.208790 0.108865 B\n0.346343 0.867483 0.608479 B\n0.653657 0.132517 0.391521 B\n0.552477 0.083960 0.756518 B\n0.447523 0.916040 0.243482 B\n0.886968 0.208572 0.776870 B\n0.113032 0.791428 0.223130 B\n0.681425 0.382571 0.749988 B\n0.318575 0.617429 0.250012 B\n0.154035 0.445571 0.012494 H\n0.845965 0.554429 0.987506 H\n0.372831 0.869721 0.443951 H\n0.627169 0.130279 0.556049 H\n0.081276 0.085952 0.805528 H\n0.918724 0.914048 0.194472 H\n0.718457 0.637102 0.802012 H\n0.281543 0.362898 0.197988 H\n0.986547 0.815313 0.640620 H\n0.013453 0.184687 0.359380 H\n0.810678 0.904493 0.663163 H\n0.189322 0.095507 0.336837 H\n0.783699 0.705480 0.664457 H\n0.216301 0.294519 0.335543 H\n0.798646 0.625394 0.269451 H\n0.201354 0.374606 0.730549 H\n0.762704 0.428614 0.299508 H\n0.237296 0.571386 0.700492 H\n0.596527 0.527396 0.308889 H\n0.403473 0.472604 0.691111 H\n0.637666 0.762366 0.483455 H\n0.362334 0.237634 0.516545 H\n0.854423 0.861340 0.449082 H\n0.145577 0.138660 0.550918 H\n0.966468 0.610523 0.449714 H\n0.033532 0.389477 0.550286 H\n0.761480 0.505601 0.499427 H\n0.238520 0.494399 0.500573 H\n0.783112 0.763964 0.494308 C\n0.216888 0.236036 0.505692 C\n0.818872 0.600049 0.446926 C\n0.181128 0.399951 0.553074 C\n0.846438 0.801633 0.621683 N\n0.153562 0.198367 0.378317 N\n0.739396 0.543436 0.323840 N\n0.260604 0.456564 0.676160 N\n0.338560 0.738701 0.881493 O\n0.661440 0.261299 0.118507 O\n0.045887 0.672758 0.951044 O\n0.954113 0.327242 0.048956 O\n0.121164 0.912219 0.856970 O\n0.878836 0.087781 0.143030 O\n0.262182 0.511783 0.982755 O\n0.737818 0.488217 0.017245 O\n0.806726 0.773508 0.867393 O\n0.193274 0.226492 0.132607 O\n0.244287 0.800415 0.691422 O\n0.755713 0.199585 0.308578 O\n0.494217 0.995622 0.635440 O\n0.505783 0.004378 0.364560 O\n0.441291 0.012745 0.840521 O\n0.558709 0.987255 0.159479 O\n0.293878 0.801243 0.493121 O\n0.706122 0.198757 0.506879 O\n0.747454 0.077604 0.778310 O\n0.252546 0.922396 0.221690 O\n0.860936 0.362825 0.762319 O\n0.139064 0.637175 0.237681 O\n0.537560 0.254866 0.752954 O\n0.462440 0.745134 0.247046 O\n0.065617 0.192482 0.782177 O\n0.934383 0.807518 0.217823 O\n0.648348 0.532256 0.731861 O\n0.351652 0.467744 0.268139 O\n",
"nsites": 80,
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"formula_full": "Na2 B14 H28 C4 N4 O28",
"formula_reduced": "NaB7H14C2(NO7)2",
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"energy": -536.10438517,
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{
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],
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"volume": 100.1276310574408,
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"formula_full": "Cd1 Bi1 Br1 O2",
"formula_reduced": "CdBiBrO2",
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"updated_at": "2021-11-28T01:36:44.060000Z",
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},
{
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"elements": [
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"chemical_system": "Cl-In",
"density": 4.002542522245486,
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"updated_at": "2021-11-28T01:36:33.243000Z",
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},
{
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"created_at": "2022-09-04T14:44:30.141870Z",
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],
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"formula_full": "Te1 Mo2 S3",
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"updated_at": "2021-11-28T01:36:39.872000Z",
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},
{
"id": "mp-1519036",
"created_at": "2022-09-04T14:44:29.675212Z",
"structure_string": "Sr2 Dy1 Sb1 O6\n1.0\n0.000000 -4.196355 -4.196355\n4.196355 0.000000 -4.196355\n4.196355 -4.196355 -0.000000\nSr Dy Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n-0.000000 -0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Sb\n0.737555 0.262445 0.262445 O\n0.262445 0.737555 0.737555 O\n0.737555 0.262445 0.737555 O\n0.262445 0.737555 0.262445 O\n0.737555 0.737555 0.262445 O\n0.262445 0.262445 0.737555 O\n",
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"density": 6.241424005757822,
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"volume": 147.79054791097485,
"volume_molar": 8.900154825174145,
"formula_full": "Sr2 Dy1 Sb1 O6",
"formula_reduced": "Sr2DySbO6",
"formula_anonymous": "ABC2D6",
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]
}