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{
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{
"id": "mp-23644",
"created_at": "2022-09-04T14:47:20.603797Z",
"structure_string": "Hg12 As4 Cl4 O16\n1.0\n8.645469 0.000000 0.000000\n0.000000 8.645469 0.000000\n0.000000 0.000000 8.645469\nHg As Cl O\n12 4 4 16\ndirect\n0.551052 0.897530 0.853512 Hg\n0.602470 0.146488 0.051052 Hg\n0.897530 0.853512 0.551052 Hg\n0.146488 0.051052 0.602470 Hg\n0.102470 0.353512 0.948948 Hg\n0.051052 0.602470 0.146488 Hg\n0.353512 0.948948 0.102470 Hg\n0.948948 0.102470 0.353512 Hg\n0.853512 0.551052 0.897530 Hg\n0.646488 0.448948 0.397530 Hg\n0.448948 0.397530 0.646488 Hg\n0.397530 0.646488 0.448948 Hg\n0.020279 0.479721 0.520279 As\n0.520279 0.020279 0.479721 As\n0.979721 0.979721 0.979721 As\n0.479721 0.520279 0.020279 As\n0.226644 0.226644 0.226644 Cl\n0.273356 0.773356 0.726644 Cl\n0.726644 0.273356 0.773356 Cl\n0.773356 0.726644 0.273356 Cl\n0.399506 0.898998 0.372196 O\n0.899506 0.601002 0.627804 O\n0.600494 0.398998 0.127804 O\n0.601002 0.627804 0.899506 O\n0.127804 0.600494 0.398998 O\n0.627804 0.899506 0.601002 O\n0.898998 0.372196 0.399506 O\n0.372196 0.399506 0.898998 O\n0.398998 0.127804 0.600494 O\n0.100494 0.101002 0.872196 O\n0.872196 0.100494 0.101002 O\n0.134296 0.365704 0.634296 O\n0.365704 0.634296 0.134296 O\n0.634296 0.134296 0.365704 O\n0.865704 0.865704 0.865704 O\n0.101002 0.872196 0.100494 O\n",
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"spacegroup": 198
},
{
"id": "mp-559807",
"created_at": "2022-09-04T14:47:58.266932Z",
"structure_string": "Sb8 Br4 F68\n1.0\n8.657762 0.000000 0.000000\n0.000000 12.154309 0.000000\n0.000000 10.539960 12.215761\nSb Br F\n8 4 68\ndirect\n0.522068 0.533222 0.156597 Sb\n0.977932 0.533222 0.656597 Sb\n0.477932 0.466778 0.843403 Sb\n0.022068 0.466778 0.343403 Sb\n0.502245 0.916707 0.856836 Sb\n0.997755 0.916707 0.356836 Sb\n0.497755 0.083293 0.143164 Sb\n0.002245 0.083293 0.643164 Sb\n0.500000 0.500000 0.500000 Br\n0.000000 0.500000 0.000000 Br\n0.500000 0.000000 0.500000 Br\n0.000000 0.000000 0.000000 Br\n0.334682 0.452710 0.155248 F\n0.165318 0.452710 0.655248 F\n0.665318 0.547290 0.844752 F\n0.834682 0.547290 0.344752 F\n0.410211 0.656874 0.169804 F\n0.089789 0.656874 0.669804 F\n0.589789 0.343126 0.830196 F\n0.910211 0.343126 0.330196 F\n0.707077 0.634234 0.133106 F\n0.792923 0.634234 0.633106 F\n0.292923 0.365766 0.866894 F\n0.207077 0.365766 0.366894 F\n0.630446 0.433791 0.120474 F\n0.869554 0.433791 0.620474 F\n0.369554 0.566209 0.879526 F\n0.130446 0.566209 0.379526 F\n0.518986 0.118039 0.734548 F\n0.981014 0.118039 0.234548 F\n0.481014 0.881961 0.265452 F\n0.018986 0.881961 0.765452 F\n0.550571 0.386564 0.309724 F\n0.949429 0.386564 0.809724 F\n0.449429 0.613436 0.690276 F\n0.050571 0.613436 0.190276 F\n0.426933 0.872751 0.771090 F\n0.073067 0.872751 0.271090 F\n0.573067 0.127249 0.228910 F\n0.926933 0.127249 0.728910 F\n0.484042 0.694085 0.989282 F\n0.015958 0.694085 0.489282 F\n0.515958 0.305915 0.010718 F\n0.984042 0.305915 0.510718 F\n0.296808 0.922554 0.894975 F\n0.203192 0.922554 0.394975 F\n0.703192 0.077446 0.105025 F\n0.796808 0.077446 0.605025 F\n0.580156 0.935088 0.957177 F\n0.919844 0.935088 0.457177 F\n0.419844 0.064912 0.042823 F\n0.080156 0.064912 0.542823 F\n0.706695 0.867640 0.845447 F\n0.793305 0.867640 0.345447 F\n0.293305 0.132360 0.154553 F\n0.206695 0.132360 0.654553 F\n0.648315 0.626485 0.453339 F\n0.851685 0.626485 0.953339 F\n0.351685 0.373515 0.546661 F\n0.148315 0.373515 0.046661 F\n0.528509 0.431466 0.633957 F\n0.971491 0.431466 0.133957 F\n0.471491 0.568534 0.366043 F\n0.028509 0.568534 0.866043 F\n0.632651 0.373982 0.522931 F\n0.867349 0.373982 0.022931 F\n0.367349 0.626018 0.477069 F\n0.132651 0.626018 0.977069 F\n0.521314 0.895059 0.462340 F\n0.978686 0.895059 0.962340 F\n0.478686 0.104941 0.537660 F\n0.021314 0.104941 0.037660 F\n0.662516 0.100564 0.423053 F\n0.837484 0.100564 0.923053 F\n0.337484 0.899436 0.576947 F\n0.162516 0.899436 0.076947 F\n0.617295 0.877780 0.613644 F\n0.882705 0.877780 0.113644 F\n0.382705 0.122220 0.386356 F\n0.117295 0.122220 0.886356 F\n",
"nsites": 80,
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"elements": [
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],
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"density": 3.340041628699759,
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"volume": 1285.4537141519422,
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"formula_full": "Sb8 Br4 F68",
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"energy": -329.23273894,
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"spacegroup": 14
},
{
"id": "mp-1173520",
"created_at": "2022-09-04T14:47:59.791821Z",
"structure_string": "Nb2 H8 Se4\n1.0\n7.354121 0.000000 -2.035528\n-3.677061 6.879116 1.017764\n-1.644068 0.000000 7.592247\nNb H Se\n2 8 4\ndirect\n0.377795 0.599235 0.309632 Nb\n0.778561 0.400765 0.809632 Nb\n0.189929 0.815557 0.205952 H\n0.244446 0.354256 0.372473 H\n0.994969 0.001090 0.996630 H\n0.660990 0.756487 0.377759 H\n0.374372 0.184443 0.705952 H\n0.890189 0.645744 0.872473 H\n0.904503 0.243513 0.877759 H\n0.993879 0.998910 0.496630 H\n0.226124 0.568636 0.969692 Se\n0.232475 0.758197 0.415962 Se\n0.474279 0.241803 0.915962 Se\n0.657488 0.431364 0.469692 Se\n",
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"density": 2.3441584198031107,
"density_atomic": 0.03877371301882056,
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"formula_full": "Nb2 H8 Se4",
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"spacegroup": 9
},
{
"id": "mp-1225317",
"created_at": "2022-09-04T14:39:10.296338Z",
"structure_string": "Dy2 Ag2 Sn2\n1.0\n2.416219 -4.185014 0.000000\n2.416219 4.185014 0.000000\n0.000000 0.000000 7.478318\nDy Ag Sn\n2 2 2\ndirect\n0.000000 0.000000 0.273444 Dy\n0.000000 0.000000 0.726556 Dy\n0.333333 0.666667 0.476135 Ag\n0.666667 0.333333 0.523865 Ag\n0.666667 0.333333 0.937300 Sn\n0.333333 0.666667 0.062700 Sn\n",
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"updated_at": "2021-11-28T01:34:39.812000Z",
"spacegroup": 164
},
{
"id": "mp-12180",
"created_at": "2022-09-04T14:43:39.575843Z",
"structure_string": "Na8 S16\n1.0\n-4.846573 4.846573 5.987050\n4.846573 -4.846573 5.987050\n4.846573 4.846573 -5.987050\nNa S\n8 16\ndirect\n0.920162 0.420162 0.500000 Na\n0.579838 0.079838 0.500000 Na\n0.829838 0.829838 0.000000 Na\n0.170162 0.170162 0.000000 Na\n0.148185 0.125000 0.523185 Na\n0.875000 0.398185 0.023185 Na\n0.375000 0.851815 0.976815 Na\n0.601815 0.625000 0.476815 Na\n0.078456 0.294111 0.281431 S\n0.705889 0.987320 0.784345 S\n0.202975 0.921544 0.215655 S\n0.671544 0.452975 0.715655 S\n0.737320 0.955889 0.284345 S\n0.012680 0.797025 0.718569 S\n0.547025 0.262680 0.218569 S\n0.044111 0.328456 0.781431 S\n0.293798 0.528912 0.528871 S\n0.471088 0.999958 0.764886 S\n0.235072 0.706202 0.235114 S\n0.456202 0.485072 0.735114 S\n0.749958 0.721088 0.264886 S\n0.000042 0.764928 0.471129 S\n0.514928 0.250042 0.971129 S\n0.278912 0.543798 0.028871 S\n",
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{
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"created_at": "2022-09-04T14:42:51.357575Z",
"structure_string": "Pr3 Al28 Cu8\n1.0\n6.622634 2.587177 0.000000\n-6.622634 2.587177 0.000000\n0.000000 2.295753 18.781768\nPr Al Cu\n3 28 8\ndirect\n0.329905 0.329905 0.834340 Pr\n0.670095 0.670095 0.165660 Pr\n0.000000 0.000000 0.500000 Pr\n0.902736 0.541499 0.051353 Al\n0.234614 0.876728 0.383936 Al\n0.567459 0.210398 0.716904 Al\n0.097264 0.458501 0.948647 Al\n0.432541 0.789602 0.283096 Al\n0.765386 0.123272 0.616064 Al\n0.458501 0.097264 0.948647 Al\n0.789602 0.432541 0.283096 Al\n0.123272 0.765386 0.616064 Al\n0.541499 0.902736 0.051353 Al\n0.876728 0.234614 0.383936 Al\n0.210398 0.567459 0.716904 Al\n0.680557 0.913231 0.904627 Al\n0.023410 0.248603 0.240518 Al\n0.356531 0.582799 0.572848 Al\n0.319443 0.086769 0.095373 Al\n0.643469 0.417201 0.427152 Al\n0.976590 0.751397 0.759482 Al\n0.086769 0.319443 0.095373 Al\n0.417201 0.643469 0.427152 Al\n0.751397 0.976590 0.759482 Al\n0.913231 0.680557 0.904627 Al\n0.248603 0.023410 0.240518 Al\n0.582799 0.356531 0.572848 Al\n0.500000 0.500000 0.000000 Al\n0.832582 0.832582 0.333538 Al\n0.167418 0.167418 0.666462 Al\n0.000000 0.000000 0.000000 Al\n0.333875 0.333875 0.333543 Cu\n0.666125 0.666125 0.666457 Cu\n0.666760 0.167822 0.168120 Cu\n0.000000 0.500000 0.500000 Cu\n0.333240 0.832178 0.831880 Cu\n0.167822 0.666760 0.168120 Cu\n0.500000 0.000000 0.500000 Cu\n0.832178 0.333240 0.831880 Cu\n",
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{
"id": "mp-1191076",
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"structure_string": "Al4 Cu4 Cl16\n1.0\n0.000000 0.000000 -6.221125\n0.000000 -7.798281 0.000000\n-12.935770 0.000000 0.000000\nAl Cu Cl\n4 4 16\ndirect\n0.443415 0.744892 0.087792 Al\n0.943415 0.255108 0.912208 Al\n0.943415 0.244892 0.412208 Al\n0.443415 0.755108 0.587792 Al\n0.940408 0.493770 0.161833 Cu\n0.440408 0.506230 0.838167 Cu\n0.440408 0.993770 0.338167 Cu\n0.940408 0.006230 0.661833 Cu\n0.093135 0.745089 0.092824 Cl\n0.593135 0.254911 0.907176 Cl\n0.593135 0.245089 0.407176 Cl\n0.093135 0.754911 0.592824 Cl\n0.055198 0.247870 0.071048 Cl\n0.555198 0.752130 0.928952 Cl\n0.555198 0.747870 0.428952 Cl\n0.055198 0.252130 0.571048 Cl\n0.563925 0.514141 0.163015 Cl\n0.063925 0.485859 0.836985 Cl\n0.063925 0.014141 0.336985 Cl\n0.563925 0.985859 0.663015 Cl\n0.061730 0.474472 0.334482 Cl\n0.561730 0.525528 0.665518 Cl\n0.561730 0.974472 0.165518 Cl\n0.061730 0.025528 0.834482 Cl\n",
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{
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{
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"structure_string": "Pm1 Ag1 Au2\n1.0\n0.000000 3.529508 3.529508\n3.529508 0.000000 3.529508\n3.529508 3.529508 0.000000\nPm Ag Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Ag\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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{
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"formula_full": "Ni1 N6 Cl2",
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{
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{
"id": "mp-1181173",
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"structure_string": "K16 Ag8 Sn12 S36 O8\n1.0\n25.593330 0.000000 0.000000\n0.000000 8.032094 0.000000\n0.000000 1.937706 11.201061\nK Ag Sn S O\n16 8 12 36 8\ndirect\n0.750000 0.666229 0.775928 K\n0.250000 0.333771 0.224072 K\n0.750000 0.063526 0.389456 K\n0.250000 0.936474 0.610544 K\n0.750000 0.158339 0.033520 K\n0.250000 0.841661 0.966480 K\n0.750000 0.611732 0.365435 K\n0.250000 0.388268 0.634565 K\n0.060039 0.249494 0.596219 K\n0.560039 0.750506 0.403781 K\n0.939961 0.750506 0.403781 K\n0.439961 0.249494 0.596219 K\n0.066075 0.819459 0.091092 K\n0.566075 0.180541 0.908908 K\n0.933925 0.180541 0.908908 K\n0.433925 0.819459 0.091092 K\n0.830381 0.360563 0.212502 Ag\n0.330381 0.639437 0.787498 Ag\n0.169619 0.639437 0.787498 Ag\n0.669619 0.360563 0.212502 Ag\n0.868637 0.508345 0.687404 Ag\n0.368637 0.491655 0.312596 Ag\n0.131363 0.491655 0.312596 Ag\n0.631363 0.508345 0.687404 Ag\n0.872151 0.671572 0.985698 Sn\n0.372151 0.328428 0.014302 Sn\n0.127849 0.328428 0.014302 Sn\n0.627849 0.671572 0.985698 Sn\n0.859377 0.975680 0.666557 Sn\n0.359377 0.024320 0.333443 Sn\n0.140623 0.024320 0.333443 Sn\n0.640623 0.975680 0.666557 Sn\n0.000616 0.718345 0.754355 Sn\n0.500616 0.281655 0.245645 Sn\n0.999384 0.281655 0.245645 Sn\n0.499384 0.718345 0.754355 Sn\n0.829493 0.934708 0.876194 S\n0.329493 0.065292 0.123806 S\n0.170507 0.065292 0.123806 S\n0.670507 0.934708 0.876194 S\n0.952754 0.000293 0.651286 S\n0.452754 0.999707 0.348714 S\n0.047246 0.999707 0.348714 S\n0.547246 0.000293 0.651286 S\n0.965144 0.484807 0.668798 S\n0.465144 0.515193 0.331202 S\n0.034856 0.515193 0.331202 S\n0.534856 0.484807 0.668798 S\n0.852823 0.652984 0.196046 S\n0.352823 0.347016 0.803954 S\n0.147177 0.347016 0.803954 S\n0.647177 0.652984 0.196046 S\n0.828594 0.772280 0.554165 S\n0.328594 0.227720 0.445835 S\n0.171406 0.227720 0.445835 S\n0.671406 0.772280 0.554165 S\n0.808397 0.261333 0.602315 S\n0.308397 0.738667 0.397685 S\n0.191603 0.738667 0.397685 S\n0.691603 0.261333 0.602315 S\n0.837861 0.438472 0.907619 S\n0.337861 0.561528 0.092381 S\n0.162139 0.561528 0.092381 S\n0.662139 0.438472 0.907619 S\n0.964169 0.724361 0.964148 S\n0.464169 0.275639 0.035852 S\n0.035831 0.275639 0.035852 S\n0.535831 0.724361 0.964148 S\n0.105846 0.882268 0.788573 S\n0.605846 0.117732 0.211427 S\n0.894154 0.117732 0.211427 S\n0.394154 0.882268 0.788573 S\n0.750000 0.245463 0.680900 O\n0.250000 0.754537 0.319100 O\n0.750000 0.360008 0.258304 O\n0.250000 0.639992 0.741696 O\n0.830167 0.096577 0.214888 O\n0.330167 0.903423 0.785112 O\n0.169833 0.903423 0.785112 O\n0.669833 0.096577 0.214888 O\n",
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"formula_full": "K16 Ag8 Sn12 S36 O8",
"formula_reduced": "K4Ag2Sn3S9O2",
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"updated_at": "2021-11-28T01:34:53.769000Z",
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}
]
}