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{
"id": "mp-1078396",
"created_at": "2022-09-04T14:48:03.015522Z",
"structure_string": "In2 Se4 N2\n1.0\n-3.618409 3.618409 3.509614\n3.618409 -3.618409 3.509614\n3.618409 3.618409 -3.509614\nIn Se N\n2 4 2\ndirect\n0.750000 0.250000 0.500000 In\n0.250000 0.750000 0.500000 In\n0.693405 0.193405 0.886810 Se\n0.306595 0.806595 0.113190 Se\n0.806595 0.693405 0.500000 Se\n0.193405 0.306595 0.500000 Se\n0.250000 0.250000 0.000000 N\n0.750000 0.750000 0.000000 N\n",
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"elements": [
"In",
"Se",
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{
"id": "mp-557367",
"created_at": "2022-09-04T14:48:03.020938Z",
"structure_string": "K8 Ca4 As8 O28\n1.0\n5.931710 0.000000 0.000000\n0.000000 9.371011 0.000000\n0.000000 4.096237 14.345683\nK Ca As O\n8 4 8 28\ndirect\n0.232932 0.466225 0.335837 K\n0.753850 0.967240 0.113559 K\n0.246150 0.032760 0.886441 K\n0.732932 0.533775 0.164163 K\n0.267068 0.466225 0.835837 K\n0.253850 0.032760 0.386441 K\n0.746150 0.967240 0.613559 K\n0.767068 0.533775 0.664163 K\n0.271897 0.265725 0.137423 Ca\n0.728103 0.734275 0.862577 Ca\n0.771897 0.734275 0.362577 Ca\n0.228103 0.265725 0.637423 Ca\n0.706867 0.314844 0.472349 As\n0.260436 0.824457 0.198198 As\n0.293133 0.685156 0.527651 As\n0.739564 0.175543 0.801802 As\n0.239564 0.824457 0.698198 As\n0.760436 0.175543 0.301802 As\n0.793133 0.314844 0.972349 As\n0.206867 0.685156 0.027651 As\n0.988642 0.273406 0.249403 O\n0.511358 0.273406 0.749403 O\n0.247953 0.525178 0.612480 O\n0.252047 0.525178 0.112480 O\n0.429811 0.275419 0.499167 O\n0.265813 0.006718 0.194425 O\n0.130170 0.715244 0.430761 O\n0.929811 0.724581 0.000833 O\n0.800562 0.163233 0.425574 O\n0.011358 0.726594 0.750597 O\n0.007749 0.738605 0.228583 O\n0.570189 0.724581 0.500833 O\n0.992251 0.261395 0.771417 O\n0.747953 0.474822 0.887520 O\n0.869830 0.284756 0.569239 O\n0.234187 0.006718 0.694425 O\n0.070189 0.275419 0.999167 O\n0.488642 0.726594 0.250597 O\n0.492251 0.738605 0.728583 O\n0.507749 0.261395 0.271417 O\n0.765813 0.993282 0.305575 O\n0.734187 0.993282 0.805575 O\n0.199438 0.836767 0.574426 O\n0.369830 0.715244 0.930761 O\n0.300562 0.836767 0.074426 O\n0.699438 0.163233 0.925574 O\n0.630170 0.284756 0.069239 O\n0.752047 0.474822 0.387520 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
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],
"chemical_system": "As-Ca-K-O",
"density": 3.1661749556767487,
"density_atomic": 0.06019406175562677,
"volume": 797.4208518253563,
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"formula_full": "K8 Ca4 As8 O28",
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"updated_at": "2021-11-28T01:38:17.527000Z",
"spacegroup": 14
},
{
"id": "mp-25378",
"created_at": "2022-09-04T14:48:03.032123Z",
"structure_string": "Cu1 O2\n1.0\n4.640205 -1.472334 0.000000\n4.640205 1.472334 0.000000\n4.173034 0.000000 2.507001\nCu O\n1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.265132 0.265132 0.265132 O\n0.734868 0.734868 0.734868 O\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Cu-O",
"density": 4.631569031329225,
"density_atomic": 0.08757764103109844,
"volume": 34.255318648451755,
"volume_molar": 6.876345022654315,
"formula_full": "Cu1 O2",
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"spacegroup": 166
},
{
"id": "mp-1306933",
"created_at": "2022-09-04T14:48:03.035127Z",
"structure_string": "Co4 Bi24 S8 O64\n1.0\n-0.000215 -5.667344 0.000205\n23.448826 0.001605 -20.599651\n5.830159 2.833675 6.237274\nCo Bi S O\n4 24 8 64\ndirect\n0.107993 0.499980 0.000055 Co\n0.607893 0.249988 0.999983 Co\n0.657313 0.750010 0.000103 Co\n0.108103 0.000014 0.999926 Co\n0.450355 0.665146 0.649047 Bi\n0.947954 0.915602 0.644893 Bi\n0.450362 0.165128 0.647426 Bi\n0.950407 0.415102 0.647476 Bi\n0.303055 0.584415 0.355103 Bi\n0.801382 0.834870 0.351038 Bi\n0.302974 0.084891 0.352577 Bi\n0.802893 0.334871 0.352621 Bi\n0.976260 0.587522 0.692590 Bi\n0.474446 0.838030 0.692385 Bi\n0.976757 0.087572 0.692533 Bi\n0.476771 0.337550 0.692518 Bi\n0.782190 0.661974 0.307589 Bi\n0.283844 0.912486 0.307368 Bi\n0.784446 0.162441 0.307498 Bi\n0.284327 0.412426 0.307464 Bi\n0.057057 0.666684 0.010524 Bi\n0.552750 0.918008 0.007348 Bi\n0.052843 0.167911 0.007761 Bi\n0.552822 0.417893 0.007796 Bi\n0.545370 0.581973 0.992604 Bi\n0.046484 0.833326 0.989425 Bi\n0.545091 0.082121 0.992162 Bi\n0.045062 0.332077 0.992217 Bi\n0.035035 0.746204 0.721909 S\n0.531274 0.996132 0.715097 S\n0.031144 0.246065 0.715047 S\n0.531109 0.496044 0.715101 S\n0.816158 0.503855 0.284921 S\n0.313315 0.753821 0.278166 S\n0.816003 0.003949 0.284795 S\n0.315987 0.253923 0.284930 S\n0.129961 0.624992 0.501249 O\n0.628785 0.875023 0.498779 O\n0.129873 0.125009 0.499982 O\n0.629834 0.374995 0.500032 O\n0.609814 0.625128 0.500424 O\n0.109464 0.874900 0.499600 O\n0.610659 0.125014 0.499994 O\n0.110629 0.374987 0.500040 O\n0.303887 0.738349 0.812544 O\n0.802209 0.988193 0.805900 O\n0.302061 0.238108 0.805860 O\n0.801971 0.488075 0.805992 O\n0.996369 0.511776 0.194144 O\n0.491446 0.761637 0.187428 O\n0.996030 0.011896 0.193924 O\n0.496007 0.261846 0.194023 O\n0.879304 0.730989 0.822885 O\n0.377623 0.980482 0.814712 O\n0.877443 0.230307 0.814532 O\n0.377301 0.480272 0.814491 O\n0.562952 0.519529 0.185303 O\n0.056633 0.769049 0.177253 O\n0.562824 0.019715 0.185344 O\n0.062837 0.269696 0.185519 O\n0.968743 0.721633 0.577389 O\n0.470924 0.972103 0.569723 O\n0.970827 0.222096 0.569511 O\n0.470801 0.472149 0.569446 O\n0.901316 0.527914 0.430274 O\n0.391870 0.778414 0.422631 O\n0.901379 0.027879 0.430376 O\n0.401505 0.277894 0.430443 O\n0.488114 0.543374 0.685044 O\n0.989166 0.793450 0.688924 O\n0.488277 0.043446 0.684576 O\n0.988057 0.293380 0.684736 O\n0.300240 0.706585 0.311219 O\n0.802939 0.956630 0.314959 O\n0.302979 0.206609 0.315269 O\n0.803483 0.456559 0.315525 O\n0.171288 0.557972 0.941329 O\n0.668884 0.809914 0.941750 O\n0.171330 0.058055 0.941265 O\n0.671320 0.308005 0.941278 O\n0.727098 0.690079 0.058194 O\n0.229933 0.942013 0.058608 O\n0.730030 0.191974 0.058684 O\n0.229966 0.441947 0.058675 O\n0.300643 0.628866 0.814959 O\n0.798341 0.879962 0.812327 O\n0.300519 0.129077 0.814363 O\n0.800574 0.379037 0.814409 O\n0.986139 0.620053 0.187674 O\n0.485785 0.871128 0.185056 O\n0.986249 0.120949 0.185601 O\n0.486248 0.370935 0.185629 O\n0.797817 0.631293 0.818155 O\n0.295247 0.882066 0.816662 O\n0.797646 0.131451 0.817956 O\n0.297733 0.381437 0.817976 O\n0.478724 0.617919 0.183363 O\n0.979791 0.868709 0.181886 O\n0.479924 0.118545 0.182095 O\n0.979862 0.368523 0.182111 O\n",
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"elements": [
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],
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"density": 7.185150942578825,
"density_atomic": 0.06624569258302367,
"volume": 1509.532108441211,
"volume_molar": 9.090614838772558,
"formula_full": "Co4 Bi24 S8 O64",
"formula_reduced": "CoBi6(SO8)2",
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"energy": -647.9993829499999,
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"spacegroup": 5
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{
"id": "mp-1179999",
"created_at": "2022-09-04T14:48:03.037642Z",
"structure_string": "Pb20 S2 O26 F4\n1.0\n9.704947 0.000000 0.000000\n-3.167411 10.098516 0.000000\n-0.135535 -4.026201 10.424760\nPb S O F\n20 2 26 4\ndirect\n0.535633 0.554050 0.816352 Pb\n0.464367 0.445950 0.183648 Pb\n0.655139 0.953945 0.906784 Pb\n0.344861 0.046055 0.093216 Pb\n0.562111 0.696243 0.551153 Pb\n0.437889 0.303757 0.448847 Pb\n0.171788 0.503429 0.413868 Pb\n0.828212 0.496571 0.586132 Pb\n0.588592 0.830289 0.173171 Pb\n0.411408 0.169711 0.826829 Pb\n0.183952 0.652789 0.160641 Pb\n0.816048 0.347211 0.839359 Pb\n0.919102 0.761507 0.963118 Pb\n0.080898 0.238493 0.036882 Pb\n0.273658 0.751927 0.756821 Pb\n0.726342 0.248073 0.243179 Pb\n0.278658 0.895785 0.473508 Pb\n0.721342 0.104215 0.526492 Pb\n0.894832 0.728403 0.312580 Pb\n0.105168 0.271597 0.687420 Pb\n0.972436 0.925156 0.705775 S\n0.027564 0.074844 0.294225 S\n0.500953 0.737516 0.764880 O\n0.499047 0.262484 0.235120 O\n0.401492 0.488660 0.395849 O\n0.598508 0.511340 0.604151 O\n0.575838 0.007667 0.117357 O\n0.424162 0.992333 0.882643 O\n0.323254 0.735902 0.553693 O\n0.676746 0.264098 0.446307 O\n0.685714 0.758355 0.975624 O\n0.314286 0.241645 0.024376 O\n0.101662 0.694627 0.353721 O\n0.898338 0.305373 0.646279 O\n0.204087 0.466575 0.181330 O\n0.795913 0.533425 0.818670 O\n0.859112 0.817260 0.742217 O\n0.140888 0.182740 0.257783 O\n0.900381 0.000796 0.190706 O\n0.099619 0.999204 0.809294 O\n0.020685 0.851955 0.582514 O\n0.979315 0.148045 0.417486 O\n0.907807 0.032118 0.690738 O\n0.092193 0.967882 0.309262 O\n0.363020 0.827918 0.275048 O\n0.636980 0.172082 0.724952 O\n0.971295 0.644346 0.102461 O\n0.028705 0.355654 0.897539 O\n0.349010 0.663839 0.018650 F\n0.650990 0.336161 0.981350 F\n0.772008 0.520068 0.352216 F\n0.227992 0.479932 0.647784 F\n",
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"formula_full": "Pb20 S2 O26 F4",
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{
"id": "mp-1648760",
"created_at": "2022-09-04T14:48:03.040465Z",
"structure_string": "Mn6 Sb2 P8 O32\n1.0\n5.045675 0.085638 6.153494\n0.175600 10.063498 -0.000081\n-5.044973 -0.085770 6.152912\nMn Sb P O\n6 2 8 32\ndirect\n0.416755 0.708985 0.332751 Mn\n0.917581 0.709136 0.833290 Mn\n0.927896 0.788530 0.322098 Mn\n0.595915 0.219507 0.150656 Mn\n0.099263 0.219559 0.654075 Mn\n0.417655 0.784788 0.832331 Mn\n0.596574 0.288173 0.653460 Sb\n0.105721 0.283308 0.144279 Sb\n0.179648 0.600813 0.070351 P\n0.679550 0.608396 0.570442 P\n0.312322 0.084736 0.937681 P\n0.830765 0.101462 0.419247 P\n0.667130 0.890210 0.081569 P\n0.168430 0.890163 0.582841 P\n0.838018 0.413509 0.931435 P\n0.318573 0.413528 0.412004 P\n0.215707 0.445574 0.034310 O\n0.716697 0.458256 0.533247 O\n0.467193 0.385480 0.265600 O\n0.984417 0.385344 0.782763 O\n0.515864 0.866195 0.232768 O\n0.017175 0.866184 0.734153 O\n0.285241 0.936270 0.964755 O\n0.820720 0.950329 0.429284 O\n0.690406 0.038127 0.059660 O\n0.190364 0.038054 0.559575 O\n0.458540 0.109949 0.791472 O\n0.982331 0.131721 0.267694 O\n0.525813 0.624112 0.724168 O\n0.027417 0.621044 0.222544 O\n0.800727 0.563904 0.957442 O\n0.292537 0.563964 0.449245 O\n0.146280 0.663988 0.903636 O\n0.643041 0.677014 0.407077 O\n0.346298 0.664034 0.103649 O\n0.842846 0.677052 0.606838 O\n0.137697 0.165128 0.920799 O\n0.658580 0.169161 0.396093 O\n0.329186 0.165128 0.112330 O\n0.853937 0.169151 0.591441 O\n0.636969 0.821658 0.911400 O\n0.142215 0.818854 0.411047 O\n0.838964 0.818831 0.107730 O\n0.338634 0.821615 0.613035 O\n0.672522 0.337454 0.920296 O\n0.141566 0.352064 0.371469 O\n0.878541 0.352066 0.108489 O\n0.329775 0.337497 0.577480 O\n",
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{
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"structure_string": "Sr4 La4 Al4 Cu4 O20\n1.0\n5.478645 0.000000 0.000000\n0.000000 8.072087 0.000000\n0.000000 0.000000 11.070075\nSr La Al Cu O\n4 4 4 4 20\ndirect\n0.250000 0.258432 0.400128 Sr\n0.750000 0.741568 0.599872 Sr\n0.250000 0.741568 0.900128 Sr\n0.750000 0.258432 0.099872 Sr\n0.250000 0.810162 0.368152 La\n0.750000 0.189838 0.631848 La\n0.250000 0.189838 0.868152 La\n0.750000 0.810162 0.131848 La\n0.250000 0.497571 0.157296 Al\n0.750000 0.502429 0.842704 Al\n0.250000 0.502429 0.657296 Al\n0.750000 0.497571 0.342704 Al\n0.250000 0.023536 0.126748 Cu\n0.750000 0.976464 0.873252 Cu\n0.250000 0.976464 0.626748 Cu\n0.750000 0.023536 0.373252 Cu\n0.250000 0.283472 0.642213 O\n0.750000 0.716528 0.357787 O\n0.250000 0.716528 0.142213 O\n0.750000 0.283472 0.857787 O\n0.000000 0.032002 0.250000 O\n0.000000 0.967998 0.750000 O\n0.500000 0.967998 0.750000 O\n0.500000 0.032002 0.250000 O\n0.000000 0.440199 0.250000 O\n0.000000 0.559801 0.750000 O\n0.500000 0.559801 0.750000 O\n0.500000 0.440199 0.250000 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.250000 0.374643 0.026660 O\n0.750000 0.625357 0.973340 O\n0.250000 0.625357 0.526660 O\n0.750000 0.374643 0.473340 O\n",
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