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{
"id": "mp-24478",
"created_at": "2022-09-04T14:43:23.945453Z",
"structure_string": "Pu4 H32 S8 O48\n1.0\n5.768850 0.000000 0.000000\n0.000000 11.143095 0.000000\n0.000000 0.000000 14.669332\nPu H S O\n4 32 8 48\ndirect\n0.625976 0.750000 0.670967 Pu\n0.125976 0.250000 0.829033 Pu\n0.374024 0.250000 0.329033 Pu\n0.874024 0.750000 0.170967 Pu\n0.698389 0.444286 0.403662 H\n0.198389 0.555714 0.096338 H\n0.301611 0.944286 0.596338 H\n0.801611 0.055714 0.903662 H\n0.301611 0.555714 0.596338 H\n0.801611 0.444286 0.903662 H\n0.698389 0.055714 0.403662 H\n0.198389 0.944286 0.096338 H\n0.625863 0.373676 0.492314 H\n0.125863 0.626324 0.007686 H\n0.374137 0.873676 0.507686 H\n0.874137 0.126324 0.992314 H\n0.374137 0.626324 0.507686 H\n0.874137 0.373676 0.992314 H\n0.625863 0.126324 0.492314 H\n0.125863 0.873676 0.007686 H\n0.149663 0.321265 0.512988 H\n0.649663 0.678735 0.987012 H\n0.850337 0.821265 0.487012 H\n0.350337 0.178735 0.012988 H\n0.850337 0.678735 0.487012 H\n0.350337 0.321265 0.012988 H\n0.149663 0.178735 0.512988 H\n0.649663 0.821265 0.987012 H\n0.041618 0.319927 0.172701 H\n0.541618 0.680073 0.327299 H\n0.958382 0.819927 0.827299 H\n0.458382 0.180073 0.672701 H\n0.958382 0.680073 0.827299 H\n0.458382 0.319927 0.672701 H\n0.041618 0.180073 0.172701 H\n0.541618 0.819927 0.327299 H\n0.617450 0.445959 0.149534 S\n0.117450 0.554041 0.350466 S\n0.382550 0.945959 0.850466 S\n0.882550 0.054041 0.649534 S\n0.382550 0.554041 0.850466 S\n0.882550 0.445959 0.649534 S\n0.617450 0.054041 0.149534 S\n0.117450 0.945959 0.350466 S\n0.605199 0.375314 0.424987 O\n0.105199 0.624686 0.075013 O\n0.394801 0.875314 0.575013 O\n0.894801 0.124686 0.924987 O\n0.394801 0.624686 0.575013 O\n0.894801 0.375314 0.924987 O\n0.605199 0.124686 0.424987 O\n0.105199 0.875314 0.075013 O\n0.871516 0.750000 0.803492 O\n0.371516 0.250000 0.696508 O\n0.128484 0.250000 0.196508 O\n0.628484 0.750000 0.303492 O\n0.816382 0.750000 0.525657 O\n0.316382 0.250000 0.974343 O\n0.183618 0.250000 0.474343 O\n0.683618 0.750000 0.025657 O\n0.826549 0.396206 0.105732 O\n0.326549 0.603794 0.394268 O\n0.173451 0.896206 0.894268 O\n0.673451 0.103794 0.605732 O\n0.173451 0.603794 0.894268 O\n0.673451 0.396206 0.605732 O\n0.826549 0.103794 0.105732 O\n0.326549 0.896206 0.394268 O\n0.408257 0.432679 0.092537 O\n0.908257 0.567321 0.407463 O\n0.591743 0.932679 0.907463 O\n0.091743 0.067321 0.592537 O\n0.591743 0.567321 0.907463 O\n0.091743 0.432679 0.592537 O\n0.408257 0.067321 0.092537 O\n0.908257 0.932679 0.407463 O\n0.148742 0.422625 0.330749 O\n0.648742 0.577375 0.169251 O\n0.851258 0.922625 0.669251 O\n0.351258 0.077375 0.830749 O\n0.851258 0.577375 0.669251 O\n0.351258 0.422625 0.830749 O\n0.148742 0.077375 0.330749 O\n0.648742 0.922625 0.169251 O\n0.587038 0.383407 0.239585 O\n0.087038 0.616593 0.260415 O\n0.412962 0.883407 0.760415 O\n0.912962 0.116593 0.739585 O\n0.412962 0.616593 0.760415 O\n0.912962 0.383407 0.739585 O\n0.587038 0.116593 0.239585 O\n0.087038 0.883407 0.260415 O\n",
"nsites": 92,
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"elements": [
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"O"
],
"chemical_system": "H-O-Pu-S",
"density": 3.579535230872083,
"density_atomic": 0.0975623852944773,
"volume": 942.986374536784,
"volume_molar": 6.172605089372384,
"formula_full": "Pu4 H32 S8 O48",
"formula_reduced": "PuH8(SO6)2",
"formula_anonymous": "AB2C8D12",
"energy": -598.89500797,
"energy_per_atom": -6.5097283475,
"energy_above_hull": null,
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"energy_uncorrected": -565.91900797,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.425000Z",
"spacegroup": 62
},
{
"id": "mp-626716",
"created_at": "2022-09-04T14:43:36.011756Z",
"structure_string": "K2 H2 O2\n1.0\n3.983887 0.000000 0.000000\n0.000000 4.054022 0.000000\n0.000000 1.477814 5.560675\nK H O\n2 2 2\ndirect\n0.758165 0.827828 0.288142 K\n0.258165 0.172172 0.711858 K\n0.894209 0.569556 0.909456 H\n0.394209 0.430444 0.090544 H\n0.747049 0.675829 0.774788 O\n0.247049 0.324171 0.225212 O\n",
"nsites": 6,
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"elements": [
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"H",
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],
"chemical_system": "H-K-O",
"density": 2.074746249839339,
"density_atomic": 0.06680833136632483,
"volume": 89.80915818867972,
"volume_molar": 9.014056535822265,
"formula_full": "K2 H2 O2",
"formula_reduced": "KHO",
"formula_anonymous": "ABC",
"energy": -28.2055591,
"energy_per_atom": -4.700926516666667,
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"updated_at": "2021-11-28T01:36:19.062000Z",
"spacegroup": 4
},
{
"id": "mp-1223874",
"created_at": "2022-09-04T14:43:24.472566Z",
"structure_string": "In4 Ge1 Sb2 Te1\n1.0\n0.000000 0.000000 -6.563449\n6.563449 0.000000 0.000000\n3.281724 -6.557240 -3.281724\nIn Ge Sb Te\n4 1 2 1\ndirect\n0.023491 0.981328 0.995181 In\n0.268672 0.768672 0.504819 In\n0.481328 0.523491 0.995181 In\n0.726509 0.226509 0.504819 In\n0.375000 0.875000 0.750000 Ge\n0.625000 0.625000 0.250000 Sb\n0.125000 0.125000 0.250000 Sb\n0.875000 0.375000 0.750000 Te\n",
"nsites": 8,
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"elements": [
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"Sb",
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],
"chemical_system": "Ge-In-Sb-Te",
"density": 5.308440187486162,
"density_atomic": 0.028320745254768357,
"volume": 282.4784421466819,
"volume_molar": 21.264061753410438,
"formula_full": "In4 Ge1 Sb2 Te1",
"formula_reduced": "In4GeSb2Te",
"formula_anonymous": "ABC2D4",
"energy": -28.79386237,
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"band_gap": 9.999999999976694e-05,
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"updated_at": "2021-11-28T01:36:14.767000Z",
"spacegroup": 121
},
{
"id": "mp-1101628",
"created_at": "2022-09-04T14:43:44.366403Z",
"structure_string": "K2 Nb2 Cl12\n1.0\n6.129806 0.000000 4.334428\n0.117556 7.330025 12.837033\n0.117556 0.000000 12.837033\nK Nb Cl\n2 2 12\ndirect\n0.294751 0.000000 0.286098 K\n0.133054 0.500000 0.286098 K\n0.007861 0.000000 0.001384 Nb\n0.989372 0.500000 0.001384 Nb\n0.217951 0.270971 0.233252 Cl\n0.768464 0.000000 0.230651 Cl\n0.224568 0.230108 0.773035 Cl\n0.224568 0.769892 0.233250 Cl\n0.769148 0.269892 0.233250 Cl\n0.225937 0.500000 0.773237 Cl\n0.770233 0.500000 0.230651 Cl\n0.217951 0.729029 0.775194 Cl\n0.773603 0.229029 0.775194 Cl\n0.773603 0.770971 0.233252 Cl\n0.227590 0.000000 0.773237 Cl\n0.769148 0.730108 0.773035 Cl\n",
"nsites": 16,
"nelements": 3,
"elements": [
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],
"chemical_system": "Cl-K-Nb",
"density": 1.9978067365708951,
"density_atomic": 0.027920584472280966,
"volume": 573.053906370925,
"volume_molar": 21.568820545209817,
"formula_full": "K2 Nb2 Cl12",
"formula_reduced": "KNbCl6",
"formula_anonymous": "ABC6",
"energy": -74.90516706999999,
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"updated_at": "2021-11-28T01:36:19.411000Z",
"spacegroup": 31
},
{
"id": "mp-1520629",
"created_at": "2022-09-04T14:43:34.142523Z",
"structure_string": "Sr2 Tb1 Bi1 O6\n1.0\n-0.000000 -4.310525 -4.310525\n4.310525 0.000000 -4.310525\n4.310525 -4.310525 -0.000000\nSr Tb Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Bi\n0.756151 0.243849 0.243849 O\n0.243849 0.756151 0.756151 O\n0.756151 0.243849 0.756151 O\n0.243849 0.756151 0.243849 O\n0.756151 0.756151 0.243849 O\n0.243849 0.243849 0.756151 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Tb",
"Bi",
"O"
],
"chemical_system": "Bi-O-Sr-Tb",
"density": 6.625612863440629,
"density_atomic": 0.062428011200160775,
"volume": 160.18450384295193,
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"formula_full": "Sr2 Tb1 Bi1 O6",
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"formula_anonymous": "ABC2D6",
"energy": -69.06428276,
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"spacegroup": 225
},
{
"id": "mp-556500",
"created_at": "2022-09-04T14:43:35.825110Z",
"structure_string": "N2 Cl2 O2 F8\n1.0\n-3.081409 3.081409 5.502929\n3.081409 -3.081409 5.502929\n3.081409 3.081409 -5.502929\nN Cl O F\n2 2 2 8\ndirect\n0.329214 0.329214 0.000000 N\n0.829214 0.829214 0.000000 N\n0.500053 0.000053 0.500000 Cl\n0.000053 0.500053 0.500000 Cl\n0.728571 0.728571 0.000000 O\n0.228571 0.228571 0.000000 O\n0.970580 0.755596 0.500000 F\n0.534768 0.034768 0.813051 F\n0.255596 0.470580 0.500000 F\n0.034768 0.221717 0.500000 F\n0.470580 0.970580 0.214984 F\n0.721717 0.534768 0.500000 F\n0.755596 0.255596 0.785016 F\n0.221717 0.721717 0.186949 F\n",
"nsites": 14,
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"elements": [
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"F"
],
"chemical_system": "Cl-F-N-O",
"density": 2.247697071579463,
"density_atomic": 0.06698467297898537,
"volume": 209.00303573016055,
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"formula_full": "N2 Cl2 O2 F8",
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"updated_at": "2021-11-28T01:36:16.912000Z",
"spacegroup": 108
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{
"id": "mp-772024",
"created_at": "2022-09-04T14:43:23.951242Z",
"structure_string": "Ba12 La4 Br36\n1.0\n7.538961 0.000000 0.000000\n0.000000 8.100884 0.000000\n0.000000 1.134688 31.514791\nBa La Br\n12 4 36\ndirect\n0.971804 0.680455 0.933179 Ba\n0.003671 0.708902 0.691931 Ba\n0.028196 0.680455 0.433179 Ba\n0.996329 0.708902 0.191931 Ba\n0.987626 0.314866 0.569951 Ba\n0.984301 0.282646 0.808437 Ba\n0.012374 0.314866 0.069951 Ba\n0.015699 0.282646 0.308437 Ba\n0.524869 0.217283 0.692007 Ba\n0.516102 0.180727 0.930865 Ba\n0.475131 0.217283 0.192007 Ba\n0.483898 0.180727 0.430865 Ba\n0.519713 0.796111 0.806659 La\n0.544897 0.820480 0.566963 La\n0.480287 0.796111 0.306659 La\n0.455103 0.820480 0.066963 La\n0.795052 0.977339 0.868217 Br\n0.813568 0.983249 0.752782 Br\n0.809004 0.992466 0.627268 Br\n0.204948 0.977339 0.368217 Br\n0.186432 0.983249 0.252782 Br\n0.702320 0.890661 0.994090 Br\n0.190996 0.992466 0.127268 Br\n0.334213 0.847046 0.891645 Br\n0.297680 0.890661 0.494090 Br\n0.401180 0.840760 0.708310 Br\n0.665787 0.847046 0.391645 Br\n0.598820 0.840760 0.208310 Br\n0.162759 0.647208 0.795952 Br\n0.212512 0.650695 0.599301 Br\n0.837241 0.647208 0.295952 Br\n0.787488 0.650695 0.099301 Br\n0.742572 0.588504 0.511602 Br\n0.677812 0.509942 0.866545 Br\n0.691046 0.515418 0.752363 Br\n0.697358 0.528107 0.627623 Br\n0.257428 0.588504 0.011602 Br\n0.322188 0.509942 0.366545 Br\n0.308954 0.515418 0.252363 Br\n0.302642 0.528107 0.127623 Br\n0.762918 0.399151 0.990095 Br\n0.237082 0.399151 0.490095 Br\n0.149340 0.343609 0.900846 Br\n0.108407 0.322354 0.698618 Br\n0.850660 0.343609 0.400846 Br\n0.891593 0.322354 0.198618 Br\n0.395200 0.146196 0.797616 Br\n0.357056 0.122086 0.598432 Br\n0.604800 0.146196 0.297616 Br\n0.642944 0.122086 0.098432 Br\n0.755094 0.063001 0.510517 Br\n0.244906 0.063001 0.010517 Br\n",
"nsites": 52,
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"elements": [
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"La",
"Br"
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"density": 4.3829059577736045,
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"volume": 1924.6791486861837,
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"formula_full": "Ba12 La4 Br36",
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"updated_at": "2021-11-28T01:36:19.107000Z",
"spacegroup": 7
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{
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},
{
"id": "mp-1225623",
"created_at": "2022-09-04T14:43:23.976371Z",
"structure_string": "Er6 Sc2 S12\n1.0\n3.857760 0.000000 0.000000\n0.000000 10.775972 0.000000\n0.000000 3.540174 10.534724\nEr Sc S\n6 2 12\ndirect\n0.250000 0.816355 0.006222 Er\n0.750000 0.183645 0.993778 Er\n0.250000 0.452745 0.196180 Er\n0.750000 0.547255 0.803820 Er\n0.250000 0.061447 0.333896 Er\n0.750000 0.938553 0.666104 Er\n0.250000 0.344873 0.583472 Sc\n0.750000 0.655127 0.416528 Sc\n0.250000 0.112603 0.559617 S\n0.750000 0.887397 0.440383 S\n0.250000 0.756432 0.774170 S\n0.750000 0.243568 0.225830 S\n0.250000 0.020023 0.113484 S\n0.750000 0.979977 0.886516 S\n0.250000 0.690556 0.259559 S\n0.750000 0.309444 0.740441 S\n0.250000 0.389272 0.960941 S\n0.750000 0.610728 0.039059 S\n0.250000 0.579561 0.592265 S\n0.750000 0.420439 0.407735 S\n",
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{
"id": "mp-556375",
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"structure_string": "Ba4 La2 Sb2 O12\n1.0\n6.181823 0.000000 0.000000\n0.000000 6.172725 0.000000\n0.000000 6.156337 8.749659\nBa La Sb O\n4 2 2 12\ndirect\n0.005188 0.750463 0.250562 Ba\n0.505188 0.249537 0.249438 Ba\n0.494812 0.750463 0.750562 Ba\n0.994812 0.249537 0.749438 Ba\n0.000000 0.500000 0.000000 La\n0.500000 0.500000 0.500000 La\n0.500000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.507931 0.232796 0.769183 O\n0.783881 0.753042 0.501580 O\n0.255205 0.788253 0.995138 O\n0.755205 0.211747 0.504862 O\n0.216119 0.246958 0.498420 O\n0.244795 0.788253 0.495138 O\n0.283881 0.246958 0.998420 O\n0.744795 0.211747 0.004862 O\n0.992069 0.232796 0.269183 O\n0.007931 0.767204 0.730817 O\n0.716119 0.753042 0.001580 O\n0.492069 0.767204 0.230817 O\n",
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{
"id": "mp-559000",
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"structure_string": "Sb2 Se12 I2 F12\n1.0\n7.258565 0.000000 0.000000\n0.000000 9.496302 0.000000\n0.000000 5.963392 10.435303\nSb Se I F\n2 12 2 12\ndirect\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.742954 0.338604 0.611587 Se\n0.257046 0.661396 0.388413 Se\n0.245401 0.556934 0.890150 Se\n0.754599 0.443066 0.109850 Se\n0.432296 0.241684 0.616198 Se\n0.742954 0.661396 0.888413 Se\n0.567704 0.758316 0.383802 Se\n0.754599 0.556934 0.390150 Se\n0.245401 0.443066 0.609850 Se\n0.257046 0.338604 0.111587 Se\n0.567704 0.241684 0.116198 Se\n0.432296 0.758316 0.883802 Se\n0.723279 0.500000 0.750000 I\n0.276721 0.500000 0.250000 I\n0.102738 0.210976 0.886363 F\n0.779366 0.943663 0.602122 F\n0.220634 0.943663 0.102122 F\n0.895163 0.083023 0.102711 F\n0.897262 0.789024 0.113637 F\n0.220634 0.056337 0.397878 F\n0.897262 0.210976 0.386363 F\n0.104837 0.916977 0.897289 F\n0.104837 0.083023 0.602711 F\n0.102738 0.789024 0.613637 F\n0.895163 0.916977 0.397289 F\n0.779366 0.056337 0.897878 F\n",
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{
"id": "mp-1247347",
"created_at": "2022-09-04T14:43:23.219317Z",
"structure_string": "Sr10 Ti4 N12\n1.0\n6.345679 -0.094340 -0.072922\n-3.662330 5.845529 0.000000\n-2.258411 -1.414935 13.382584\nSr Ti N\n10 4 12\ndirect\n0.078176 0.777652 0.001911 Sr\n0.921824 0.699476 0.498089 Sr\n0.921824 0.222348 0.998089 Sr\n0.078176 0.300524 0.501911 Sr\n0.312345 0.035298 0.721665 Sr\n0.687655 0.722953 0.778335 Sr\n0.687655 0.964702 0.278335 Sr\n0.312345 0.277047 0.221665 Sr\n0.000000 0.357060 0.750000 Sr\n0.000000 0.642940 0.250000 Sr\n0.551393 0.883983 0.571046 Ti\n0.448607 0.332590 0.928954 Ti\n0.448607 0.116017 0.428954 Ti\n0.551393 0.667410 0.071046 Ti\n0.889018 0.957743 0.623629 N\n0.110982 0.068725 0.876371 N\n0.110982 0.042257 0.376371 N\n0.889018 0.931275 0.123629 N\n0.294998 0.672508 0.644173 N\n0.705002 0.377510 0.855827 N\n0.705002 0.327492 0.355827 N\n0.294998 0.622490 0.144173 N\n0.576375 0.180668 0.574528 N\n0.423625 0.604294 0.925472 N\n0.423625 0.819332 0.425472 N\n0.576375 0.395706 0.074528 N\n",
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],
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"density": 4.183953374506265,
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}
]
}