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{
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{
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"formula_full": "Cu4 As8 Pb4 O28",
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{
"id": "mp-571341",
"created_at": "2022-09-04T14:39:09.751100Z",
"structure_string": "In4 Hg24 As16 Cl28\n1.0\n12.441442 0.000000 0.000000\n0.000000 12.441442 0.000000\n0.000000 0.000000 12.441442\nIn Hg As Cl\n4 24 16 28\ndirect\n0.000000 0.000000 0.500000 In\n0.500000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.000000 0.500000 0.000000 In\n0.698706 0.953616 0.313438 Hg\n0.198706 0.546384 0.686562 Hg\n0.813438 0.698706 0.546384 Hg\n0.546384 0.813438 0.698706 Hg\n0.698706 0.546384 0.813438 Hg\n0.453616 0.313438 0.801294 Hg\n0.546384 0.686562 0.198706 Hg\n0.686562 0.198706 0.546384 Hg\n0.046384 0.813438 0.801294 Hg\n0.301294 0.453616 0.186562 Hg\n0.801294 0.453616 0.313438 Hg\n0.301294 0.046384 0.686562 Hg\n0.953616 0.313438 0.698706 Hg\n0.186562 0.198706 0.953616 Hg\n0.813438 0.801294 0.046384 Hg\n0.046384 0.686562 0.301294 Hg\n0.313438 0.698706 0.953616 Hg\n0.186562 0.301294 0.453616 Hg\n0.801294 0.046384 0.813438 Hg\n0.453616 0.186562 0.301294 Hg\n0.198706 0.953616 0.186562 Hg\n0.686562 0.301294 0.046384 Hg\n0.313438 0.801294 0.453616 Hg\n0.953616 0.186562 0.198706 Hg\n0.733600 0.733600 0.733600 As\n0.651093 0.151093 0.348907 As\n0.266400 0.266400 0.266400 As\n0.766400 0.233600 0.733600 As\n0.848907 0.848907 0.848907 As\n0.348907 0.651093 0.151093 As\n0.233600 0.766400 0.266400 As\n0.151093 0.348907 0.651093 As\n0.233600 0.733600 0.766400 As\n0.266400 0.233600 0.766400 As\n0.766400 0.266400 0.233600 As\n0.848907 0.651093 0.348907 As\n0.151093 0.151093 0.151093 As\n0.651093 0.348907 0.848907 As\n0.733600 0.766400 0.233600 As\n0.348907 0.848907 0.651093 As\n0.303618 0.540132 0.453583 Cl\n0.040132 0.453583 0.196382 Cl\n0.696382 0.040132 0.046417 Cl\n0.500000 0.000000 0.500000 Cl\n0.459868 0.953583 0.196382 Cl\n0.196382 0.459868 0.953583 Cl\n0.453583 0.196382 0.040132 Cl\n0.000000 0.000000 0.000000 Cl\n0.959868 0.953583 0.303618 Cl\n0.453583 0.303618 0.540132 Cl\n0.803618 0.540132 0.046417 Cl\n0.046417 0.696382 0.040132 Cl\n0.546417 0.696382 0.459868 Cl\n0.953583 0.303618 0.959868 Cl\n0.696382 0.459868 0.546417 Cl\n0.803618 0.959868 0.546417 Cl\n0.500000 0.500000 0.000000 Cl\n0.000000 0.500000 0.500000 Cl\n0.540132 0.046417 0.803618 Cl\n0.303618 0.959868 0.953583 Cl\n0.040132 0.046417 0.696382 Cl\n0.953583 0.196382 0.459868 Cl\n0.196382 0.040132 0.453583 Cl\n0.540132 0.453583 0.303618 Cl\n0.046417 0.803618 0.540132 Cl\n0.546417 0.803618 0.959868 Cl\n0.959868 0.546417 0.803618 Cl\n0.459868 0.546417 0.696382 Cl\n",
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{
"id": "mp-776319",
"created_at": "2022-09-04T14:39:09.755648Z",
"structure_string": "Li4 Nb4 Cu4 O16\n1.0\n5.818781 0.000000 0.000000\n0.000000 5.818781 0.000000\n0.000000 0.000000 9.703838\nLi Nb Cu O\n4 4 4 16\ndirect\n0.500000 0.740055 0.000000 Li\n0.500000 0.259945 0.500000 Li\n0.740055 0.500000 0.250000 Li\n0.259945 0.500000 0.750000 Li\n0.758501 0.758501 0.625000 Nb\n0.758501 0.241499 0.875000 Nb\n0.241499 0.758501 0.375000 Nb\n0.241499 0.241499 0.125000 Nb\n0.739356 0.000000 0.250000 Cu\n0.000000 0.739356 0.000000 Cu\n0.000000 0.260644 0.500000 Cu\n0.260644 0.000000 0.750000 Cu\n0.503043 0.758514 0.259114 O\n0.503043 0.241486 0.240886 O\n0.758514 0.503043 0.990886 O\n0.758514 0.496957 0.509114 O\n0.759390 0.981023 0.990328 O\n0.759390 0.018977 0.509672 O\n0.981023 0.759390 0.259672 O\n0.981023 0.240610 0.240328 O\n0.018977 0.759390 0.740328 O\n0.018977 0.240610 0.759672 O\n0.240610 0.018977 0.490328 O\n0.240610 0.981023 0.009672 O\n0.241486 0.503043 0.009114 O\n0.241486 0.496957 0.490886 O\n0.496957 0.758514 0.740886 O\n0.496957 0.241486 0.759114 O\n",
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"spacegroup": 95
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{
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"created_at": "2022-09-04T14:39:09.755755Z",
"structure_string": "Ba1 Sr1 Cr1 Sn1 O6\n1.0\n0.000000 -4.054295 -4.054295\n4.054295 0.000000 -4.054295\n4.054295 -4.054295 -0.000000\nBa Sr Cr Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 -0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Sn\n0.755763 0.244237 0.244237 O\n0.244237 0.755763 0.755763 O\n0.755763 0.244237 0.755763 O\n0.244237 0.755763 0.244237 O\n0.755763 0.755763 0.244237 O\n0.244237 0.244237 0.755763 O\n",
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{
"id": "mp-697905",
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"structure_string": "La8 Mg16 Ni8 H56\n1.0\n4.674816 0.000000 0.000000\n0.000000 13.968066 0.000000\n0.000000 9.279621 13.052791\nLa Mg Ni H\n8 16 8 56\ndirect\n0.767489 0.780348 0.507001 La\n0.267489 0.219652 0.992999 La\n0.232511 0.219652 0.492999 La\n0.732511 0.780348 0.007001 La\n0.758749 0.719101 0.787977 La\n0.258749 0.280899 0.712023 La\n0.241251 0.280899 0.212023 La\n0.741251 0.719101 0.287977 La\n0.258769 0.906571 0.590373 Mg\n0.758769 0.093429 0.909627 Mg\n0.741231 0.093429 0.409627 Mg\n0.241231 0.906571 0.090373 Mg\n0.253078 0.899875 0.788424 Mg\n0.753078 0.100125 0.711576 Mg\n0.746922 0.100125 0.211576 Mg\n0.246922 0.899875 0.288424 Mg\n0.236228 0.592876 0.498937 Mg\n0.736228 0.407124 0.001063 Mg\n0.763772 0.407124 0.501063 Mg\n0.263772 0.592876 0.998937 Mg\n0.260631 0.599541 0.691049 Mg\n0.760631 0.400459 0.808951 Mg\n0.739369 0.400459 0.308951 Mg\n0.239369 0.599541 0.191049 Mg\n0.778109 0.995360 0.613635 Ni\n0.278109 0.004640 0.886365 Ni\n0.221891 0.004640 0.386365 Ni\n0.721891 0.995360 0.113635 Ni\n0.724863 0.504809 0.608428 Ni\n0.224863 0.495191 0.891572 Ni\n0.275137 0.495191 0.391572 Ni\n0.775137 0.504809 0.108428 Ni\n0.726209 0.894503 0.598388 H\n0.226209 0.105497 0.901612 H\n0.273791 0.105497 0.401612 H\n0.773791 0.894503 0.098388 H\n0.697241 0.122230 0.518239 H\n0.197241 0.877770 0.981761 H\n0.302759 0.877770 0.481761 H\n0.802759 0.122230 0.018239 H\n0.099449 0.014972 0.631980 H\n0.599449 0.985028 0.868020 H\n0.900551 0.985028 0.368020 H\n0.400551 0.014972 0.131980 H\n0.631161 0.956251 0.717641 H\n0.131161 0.043749 0.782359 H\n0.368839 0.043749 0.282359 H\n0.868839 0.956251 0.217641 H\n0.727131 0.604588 0.488878 H\n0.227131 0.395412 0.011122 H\n0.272869 0.395412 0.511122 H\n0.772869 0.604588 0.988878 H\n0.782593 0.376730 0.642084 H\n0.282593 0.623270 0.857916 H\n0.217407 0.623270 0.357916 H\n0.717407 0.376730 0.142084 H\n0.407533 0.480449 0.653860 H\n0.907533 0.519551 0.846140 H\n0.592467 0.519551 0.346140 H\n0.092467 0.480449 0.153860 H\n0.868265 0.558002 0.662060 H\n0.368265 0.441998 0.837940 H\n0.131735 0.441998 0.337940 H\n0.631735 0.558002 0.162060 H\n0.262076 0.700450 0.539517 H\n0.762076 0.299550 0.960483 H\n0.737924 0.299550 0.460483 H\n0.237924 0.700450 0.039517 H\n0.013440 0.734568 0.652272 H\n0.513440 0.265432 0.847728 H\n0.986560 0.265432 0.347728 H\n0.486560 0.734568 0.152272 H\n0.269321 0.798597 0.739132 H\n0.769321 0.201403 0.760868 H\n0.730679 0.201403 0.260868 H\n0.230679 0.798597 0.239132 H\n0.494315 0.761662 0.887704 H\n0.994315 0.238338 0.612296 H\n0.505685 0.238338 0.112296 H\n0.005685 0.761662 0.387704 H\n0.538076 0.715994 0.659347 H\n0.038076 0.284006 0.840653 H\n0.461924 0.284006 0.340653 H\n0.961924 0.715994 0.159347 H\n0.967574 0.789088 0.873166 H\n0.467574 0.210912 0.626834 H\n0.032426 0.210912 0.126834 H\n0.532426 0.789088 0.373166 H\n",
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{
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"structure_string": "Sm11 In9 Ni4\n1.0\n7.504917 -11.330485 0.000000\n7.504917 11.330485 0.000000\n0.000000 0.000000 3.742571\nSm In Ni\n11 9 4\ndirect\n0.418460 0.079408 0.000000 Sm\n0.581540 0.920592 0.000000 Sm\n0.079408 0.418460 0.000000 Sm\n0.920592 0.581540 0.000000 Sm\n0.159746 0.840254 0.000000 Sm\n0.840254 0.159746 0.000000 Sm\n0.374685 0.625315 0.000000 Sm\n0.625315 0.374685 0.000000 Sm\n0.311994 0.311994 0.000000 Sm\n0.688006 0.688006 0.000000 Sm\n0.000000 0.000000 0.000000 Sm\n0.367103 0.837263 0.500000 In\n0.632897 0.162737 0.500000 In\n0.837263 0.367103 0.500000 In\n0.162737 0.632897 0.500000 In\n0.220988 0.080975 0.500000 In\n0.779012 0.919025 0.500000 In\n0.080975 0.220988 0.500000 In\n0.919025 0.779012 0.500000 In\n0.500000 0.500000 0.500000 In\n0.451505 0.245888 0.500000 Ni\n0.548495 0.754112 0.500000 Ni\n0.245888 0.451505 0.500000 Ni\n0.754112 0.548495 0.500000 Ni\n",
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"id": "mp-1204278",
"created_at": "2022-09-04T14:39:09.769004Z",
"structure_string": "Rb8 U12 P24 O100\n1.0\n16.683406 0.000000 0.000000\n0.000000 6.899284 0.000000\n0.000000 2.727912 19.932546\nRb U P O\n8 12 24 100\ndirect\n0.077312 0.242480 0.869290 Rb\n0.577312 0.757520 0.630710 Rb\n0.922688 0.757520 0.130710 Rb\n0.422688 0.242480 0.369290 Rb\n0.068699 0.348263 0.620423 Rb\n0.568699 0.651737 0.879577 Rb\n0.931301 0.651737 0.379577 Rb\n0.431301 0.348263 0.120423 Rb\n0.165184 0.795762 0.747898 U\n0.665184 0.204238 0.752102 U\n0.834816 0.204238 0.252102 U\n0.334816 0.795762 0.247898 U\n0.883941 0.613424 0.902147 U\n0.383941 0.386576 0.597853 U\n0.116059 0.386576 0.097853 U\n0.616059 0.613424 0.402147 U\n0.892025 0.783215 0.601263 U\n0.392025 0.216785 0.898737 U\n0.107975 0.216785 0.398737 U\n0.607975 0.783215 0.101263 U\n0.859211 0.304196 0.540668 P\n0.359211 0.695804 0.959332 P\n0.140789 0.695804 0.459332 P\n0.640789 0.304196 0.040668 P\n0.180150 0.665330 0.931110 P\n0.680150 0.334670 0.568890 P\n0.819850 0.334670 0.068890 P\n0.319850 0.665330 0.431110 P\n0.175836 0.946751 0.559365 P\n0.675836 0.053249 0.940635 P\n0.824164 0.053249 0.440635 P\n0.324164 0.946751 0.059365 P\n0.855771 0.077412 0.969375 P\n0.355771 0.922588 0.530625 P\n0.144229 0.922588 0.030625 P\n0.644229 0.077412 0.469375 P\n0.947068 0.961919 0.758589 P\n0.447068 0.038081 0.741411 P\n0.052932 0.038081 0.241411 P\n0.552932 0.961919 0.258589 P\n0.882555 0.378714 0.745798 P\n0.382555 0.621286 0.754202 P\n0.117445 0.621286 0.254202 P\n0.617445 0.378714 0.245798 P\n0.162613 0.492760 0.982276 O\n0.662613 0.507240 0.517724 O\n0.837387 0.507240 0.017724 O\n0.337387 0.492760 0.482276 O\n0.162900 0.735025 0.535076 O\n0.662900 0.264975 0.964924 O\n0.837100 0.264975 0.464924 O\n0.337100 0.735025 0.035076 O\n0.124220 0.100098 0.520682 O\n0.624220 0.899902 0.979318 O\n0.875780 0.899902 0.479318 O\n0.375780 0.100098 0.020682 O\n0.909363 0.140590 0.575389 O\n0.409363 0.859410 0.924611 O\n0.090637 0.859410 0.424611 O\n0.590637 0.140590 0.075389 O\n0.898100 0.494968 0.676846 O\n0.398100 0.505032 0.823154 O\n0.101900 0.505032 0.323154 O\n0.601900 0.494968 0.176846 O\n0.853996 0.135082 0.045567 O\n0.353996 0.864918 0.454433 O\n0.146004 0.864918 0.954433 O\n0.646004 0.135082 0.545567 O\n0.891298 0.508599 0.533867 O\n0.391298 0.491401 0.966133 O\n0.108702 0.491401 0.466133 O\n0.608702 0.508599 0.033867 O\n0.948058 0.200142 0.750354 O\n0.448058 0.799858 0.749646 O\n0.051942 0.799858 0.249646 O\n0.551942 0.200142 0.250354 O\n0.193699 0.028015 0.772748 O\n0.693699 0.971985 0.727252 O\n0.806301 0.971985 0.227252 O\n0.306301 0.028015 0.272748 O\n0.907871 0.490509 0.802802 O\n0.407871 0.509491 0.697198 O\n0.092129 0.509491 0.197198 O\n0.592129 0.490509 0.302802 O\n0.151264 0.660566 0.860257 O\n0.651264 0.339434 0.639743 O\n0.848736 0.339434 0.139743 O\n0.348736 0.660566 0.360257 O\n0.000004 0.770596 0.595745 O\n0.500004 0.229404 0.904255 O\n0.999996 0.229404 0.404255 O\n0.499996 0.770596 0.095745 O\n0.897387 0.904011 0.700985 O\n0.397387 0.095989 0.799015 O\n0.102613 0.095989 0.299015 O\n0.602613 0.904011 0.200985 O\n0.131331 0.561590 0.726737 O\n0.631331 0.438410 0.773263 O\n0.868669 0.438410 0.273263 O\n0.368669 0.561590 0.226737 O\n0.778464 0.643946 0.883941 O\n0.278464 0.356054 0.616059 O\n0.221536 0.356054 0.116059 O\n0.721536 0.643946 0.383941 O\n0.783793 0.792475 0.604298 O\n0.283793 0.207525 0.895702 O\n0.216207 0.207525 0.395702 O\n0.716207 0.792475 0.104298 O\n0.906130 0.896917 0.971656 O\n0.406130 0.103083 0.528344 O\n0.093870 0.103083 0.028344 O\n0.593870 0.896917 0.471656 O\n0.169074 0.920431 0.634585 O\n0.669074 0.079569 0.865415 O\n0.830926 0.079569 0.365415 O\n0.330926 0.920431 0.134585 O\n0.797765 0.293134 0.753174 O\n0.297765 0.706866 0.746826 O\n0.202235 0.706866 0.246826 O\n0.702235 0.293134 0.253174 O\n0.988590 0.572994 0.922174 O\n0.488590 0.427006 0.577826 O\n0.011410 0.427006 0.077826 O\n0.511410 0.572994 0.422174 O\n0.912584 0.892261 0.827810 O\n0.412584 0.107739 0.672190 O\n0.087416 0.107739 0.172190 O\n0.587416 0.892261 0.327810 O\n0.773850 0.290252 0.577364 O\n0.273850 0.709748 0.922636 O\n0.226150 0.709748 0.422636 O\n0.726150 0.290252 0.077364 O\n0.265944 0.997459 0.538734 O\n0.765944 0.002541 0.961266 O\n0.734056 0.002541 0.461266 O\n0.234056 0.997459 0.038734 O\n0.036588 0.912407 0.753447 O\n0.536588 0.087593 0.746553 O\n0.963412 0.087593 0.246553 O\n0.463412 0.912407 0.253447 O\n0.873585 0.257614 0.921535 O\n0.373585 0.742386 0.578465 O\n0.126415 0.742386 0.078465 O\n0.626415 0.257614 0.421536 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Rb",
"U",
"P",
"O"
],
"chemical_system": "O-P-Rb-U",
"density": 4.258198753306205,
"density_atomic": 0.0627640523357644,
"volume": 2294.3069263541715,
"volume_molar": 9.594888373019288,
"formula_full": "Rb8 U12 P24 O100",
"formula_reduced": "Rb2U3P6O25",
"formula_anonymous": "A2B3C6D25",
"energy": -1200.99695302,
"energy_per_atom": -8.340256618194445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1132.29695302,
"band_gap": 2.1171,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.452093,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.595000Z",
"spacegroup": 14
}
]
}