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{
"id": "mp-1189663",
"created_at": "2022-09-04T14:40:04.433896Z",
"structure_string": "Er2 C4 O12\n1.0\n-0.004447 0.000000 -4.796259\n-7.690470 0.000000 0.009193\n-3.845236 7.518618 0.004597\nEr C O\n2 4 12\ndirect\n0.006437 0.795974 0.405399 Er\n0.006437 0.201374 0.594601 Er\n0.006775 0.105900 0.000000 C\n0.006714 0.897925 0.000000 C\n0.502145 0.418534 0.548855 C\n0.502145 0.967390 0.451145 C\n0.503855 0.229307 0.638154 O\n0.503855 0.867461 0.361846 O\n0.007007 0.098752 0.151997 O\n0.007007 0.250749 0.848003 O\n0.006909 0.752425 0.151703 O\n0.006909 0.904128 0.848297 O\n0.263952 0.503712 0.503572 O\n0.263952 0.007284 0.496428 O\n0.742854 0.504349 0.505117 O\n0.742854 0.009465 0.494883 O\n0.907095 0.638376 0.717919 O\n0.907095 0.356295 0.282081 O\n",
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{
"id": "mp-568812",
"created_at": "2022-09-04T14:40:04.435408Z",
"structure_string": "Cd4 H64 C16 N8 Cl16\n1.0\n7.483713 0.000000 0.000000\n0.000000 7.596258 0.000000\n0.000000 0.000000 22.707600\nCd H C N Cl\n4 64 16 8 16\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.193607 0.972442 0.288298 H\n0.008812 0.325445 0.214576 H\n0.835062 0.012295 0.599585 H\n0.496387 0.656292 0.398074 H\n0.317551 0.954464 0.160542 H\n0.508812 0.174555 0.214576 H\n0.996387 0.843708 0.398074 H\n0.497787 0.802316 0.158924 H\n0.502498 0.973471 0.254507 H\n0.491188 0.825445 0.785424 H\n0.335062 0.487705 0.599585 H\n0.693607 0.527558 0.288298 H\n0.002213 0.302316 0.841076 H\n0.991188 0.174555 0.714576 H\n0.306393 0.972442 0.788298 H\n0.003613 0.156292 0.601926 H\n0.806393 0.027558 0.711702 H\n0.693607 0.027558 0.211702 H\n0.003613 0.656292 0.898074 H\n0.497502 0.026529 0.745493 H\n0.182449 0.954464 0.660542 H\n0.966212 0.042129 0.431421 H\n0.193607 0.472442 0.211702 H\n0.317551 0.454464 0.339458 H\n0.497502 0.526529 0.754507 H\n0.966212 0.542129 0.068579 H\n0.033788 0.457871 0.931421 H\n0.664938 0.512295 0.400415 H\n0.491188 0.325445 0.714576 H\n0.497787 0.302316 0.341076 H\n0.503613 0.843708 0.898074 H\n0.164938 0.487705 0.099585 H\n0.164938 0.987705 0.400415 H\n0.806393 0.527558 0.788298 H\n0.502498 0.473471 0.245493 H\n0.997502 0.973471 0.754507 H\n0.466212 0.957871 0.068579 H\n0.502213 0.197684 0.841076 H\n0.466212 0.457871 0.431421 H\n0.502213 0.697684 0.658924 H\n0.533788 0.042129 0.931421 H\n0.033788 0.957871 0.568579 H\n0.835062 0.512295 0.900415 H\n0.682449 0.045536 0.839458 H\n0.817551 0.045536 0.339458 H\n0.997787 0.197684 0.341076 H\n0.008812 0.825445 0.285424 H\n0.817551 0.545536 0.160542 H\n0.182449 0.454464 0.839458 H\n0.533788 0.542129 0.568579 H\n0.002498 0.026529 0.245493 H\n0.002498 0.526529 0.254507 H\n0.664938 0.012295 0.099585 H\n0.496387 0.156292 0.101926 H\n0.503613 0.343708 0.601926 H\n0.682449 0.545536 0.660542 H\n0.335062 0.987705 0.900415 H\n0.991188 0.674555 0.785424 H\n0.996387 0.343708 0.101926 H\n0.508812 0.674555 0.285424 H\n0.306393 0.472442 0.711702 H\n0.002213 0.802316 0.658924 H\n0.997787 0.697684 0.158924 H\n0.997502 0.473471 0.745493 H\n0.547104 0.535016 0.286714 C\n0.047104 0.964984 0.286714 C\n0.047104 0.464984 0.213286 C\n0.952896 0.535016 0.786714 C\n0.963849 0.557118 0.160621 C\n0.036151 0.942882 0.660621 C\n0.452896 0.964984 0.786714 C\n0.963849 0.057118 0.339379 C\n0.952896 0.035016 0.713286 C\n0.452896 0.464984 0.713286 C\n0.536151 0.057118 0.839379 C\n0.463849 0.442882 0.339379 C\n0.547104 0.035016 0.213286 C\n0.463849 0.942882 0.160621 C\n0.036151 0.442882 0.839379 C\n0.536151 0.557118 0.660621 C\n0.526945 0.022076 0.103940 N\n0.973055 0.522076 0.896060 N\n0.526945 0.522076 0.396060 N\n0.473055 0.477924 0.603940 N\n0.473055 0.977924 0.896060 N\n0.973055 0.022076 0.603940 N\n0.026945 0.977924 0.396060 N\n0.026945 0.477924 0.103940 N\n0.028547 0.443802 0.612762 Cl\n0.214435 0.787252 0.516786 Cl\n0.785565 0.212748 0.483214 Cl\n0.285565 0.787252 0.016786 Cl\n0.528547 0.056198 0.612762 Cl\n0.285565 0.287252 0.483214 Cl\n0.785565 0.712748 0.016786 Cl\n0.714435 0.712748 0.516786 Cl\n0.528547 0.556198 0.887238 Cl\n0.971453 0.556198 0.387238 Cl\n0.471453 0.943802 0.387238 Cl\n0.214435 0.287252 0.983214 Cl\n0.471453 0.443802 0.112762 Cl\n0.714435 0.212748 0.983214 Cl\n0.971453 0.056198 0.112762 Cl\n0.028547 0.943802 0.887238 Cl\n",
"nsites": 108,
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"elements": [
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],
"chemical_system": "C-Cd-Cl-H-N",
"density": 1.7824063850780298,
"density_atomic": 0.08366343456937894,
"volume": 1290.8865211652248,
"volume_molar": 7.198055866336762,
"formula_full": "Cd4 H64 C16 N8 Cl16",
"formula_reduced": "CdH16C4(NCl2)2",
"formula_anonymous": "AB2C4D4E16",
"energy": -526.05014965,
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"updated_at": "2021-11-28T01:34:46.489000Z",
"spacegroup": 61
},
{
"id": "mp-1183196",
"created_at": "2022-09-04T14:40:04.444676Z",
"structure_string": "Ac1 Yb1 Ag2\n1.0\n0.000000 3.835162 3.835162\n3.835162 0.000000 3.835162\n3.835162 3.835162 0.000000\nAc Yb Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Yb\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
"nsites": 4,
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"elements": [
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"Yb",
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],
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"density": 9.06339695240649,
"density_atomic": 0.03545511145279939,
"volume": 112.81871177658294,
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"formula_full": "Ac1 Yb1 Ag2",
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"formula_anonymous": "ABC2",
"energy": -12.73232073,
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{
"id": "mp-1175196",
"created_at": "2022-09-04T14:40:04.448478Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.473148 -2.551567 0.000000\n1.473148 2.551567 0.000000\n0.000000 0.000000 29.268656\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.000000 0.254022 Li\n0.333333 0.666667 0.420560 Li\n0.666667 0.333333 0.581128 Li\n0.000000 0.000000 0.748213 Li\n0.333333 0.666667 0.912934 Li\n0.666667 0.333333 0.083406 Li\n0.000000 0.000000 0.499863 Li\n0.000000 0.000000 0.999670 Mn\n0.333333 0.666667 0.167170 Mn\n0.666667 0.333333 0.333547 Co\n0.333333 0.666667 0.666700 Co\n0.666667 0.333333 0.832924 Co\n0.000000 0.000000 0.367350 O\n0.333333 0.666667 0.541778 O\n0.666667 0.333333 0.706247 O\n0.000000 0.000000 0.870676 O\n0.333333 0.666667 0.038693 O\n0.666667 0.333333 0.204866 O\n0.000000 0.000000 0.127991 O\n0.333333 0.666667 0.295713 O\n0.666667 0.333333 0.457571 O\n0.000000 0.000000 0.629591 O\n0.333333 0.666667 0.797650 O\n0.666667 0.333333 0.961737 O\n",
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"density": 3.9790927504331064,
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"formula_full": "Li7 Mn2 Co3 O12",
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"spacegroup": 156
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{
"id": "mp-1111211",
"created_at": "2022-09-04T14:40:04.455611Z",
"structure_string": "K2 Rb1 In1 Br6\n1.0\n0.000000 5.929929 5.929929\n5.929929 0.000000 5.929929\n5.929929 5.929929 0.000000\nK Rb In Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 In\n0.772312 0.227689 0.227688 Br\n0.227688 0.227688 0.772312 Br\n0.227688 0.772312 0.772312 Br\n0.227688 0.772312 0.227689 Br\n0.772312 0.227689 0.772312 Br\n0.772312 0.772312 0.227688 Br\n",
"nsites": 10,
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{
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"structure_string": "Ti1 Pd2\n1.0\n-1.525367 1.765567 4.341372\n1.525367 -1.765567 4.341372\n1.525367 1.765567 -4.341372\nTi Pd\n1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.658796 0.658796 0.000000 Pd\n0.341204 0.341204 0.000000 Pd\n",
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{
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"structure_string": "In2 Hg5 Te8\n1.0\n-4.659470 4.659470 6.456919\n4.659470 -4.659470 6.456919\n4.659470 4.659470 -6.456919\nIn Hg Te\n2 5 8\ndirect\n0.236209 0.236209 0.000000 In\n0.763791 0.763791 0.000000 In\n0.250000 0.750000 0.500000 Hg\n0.233931 0.766069 0.000000 Hg\n0.766069 0.233931 0.000000 Hg\n0.233931 0.233931 0.467862 Hg\n0.766069 0.766069 0.532138 Hg\n0.409581 0.137701 0.271880 Te\n0.865821 0.137701 0.728120 Te\n0.862299 0.134179 0.271880 Te\n0.862299 0.590419 0.728120 Te\n0.868719 0.624788 0.243932 Te\n0.380856 0.624788 0.756068 Te\n0.375212 0.619144 0.243932 Te\n0.375212 0.131281 0.756068 Te\n",
"nsites": 15,
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"density": 6.673079821805148,
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"formula_full": "In2 Hg5 Te8",
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{
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"structure_string": "Zr2 P4 H2 O14\n1.0\n2.752811 -4.768008 0.000000\n2.752811 4.768008 0.000000\n0.000000 0.000000 12.071072\nZr P H O\n2 4 2 14\ndirect\n0.000000 0.000000 0.758791 Zr\n0.000000 0.000000 0.241209 Zr\n0.666667 0.333333 0.380195 P\n0.333333 0.666667 0.619805 P\n0.666667 0.333333 0.896616 P\n0.333333 0.666667 0.103384 P\n0.666667 0.333333 0.012847 H\n0.333333 0.666667 0.987153 H\n0.836918 0.195926 0.860104 O\n0.163082 0.804074 0.139896 O\n0.359008 0.163082 0.860104 O\n0.640992 0.836918 0.139896 O\n0.804074 0.640992 0.860104 O\n0.195926 0.359008 0.139896 O\n0.666667 0.333333 0.507789 O\n0.333333 0.666667 0.492211 O\n0.637335 0.832759 0.662738 O\n0.362665 0.167241 0.337262 O\n0.195424 0.362665 0.662738 O\n0.804576 0.637335 0.337262 O\n0.167241 0.804576 0.662738 O\n0.832759 0.195424 0.337262 O\n",
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"formula_full": "Zr2 P4 H2 O14",
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{
"id": "mp-1112873",
"created_at": "2022-09-04T14:40:04.460272Z",
"structure_string": "K2 Na1 Ta1 Cl6\n1.0\n0.000000 5.199361 5.199361\n5.199361 0.000000 5.199361\n5.199361 5.199361 0.000000\nK Na Ta Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Ta\n0.737836 0.737836 0.262164 Cl\n0.737836 0.262164 0.262164 Cl\n0.262164 0.262164 0.737836 Cl\n0.737836 0.262164 0.737836 Cl\n0.262164 0.737836 0.262164 Cl\n0.262164 0.737836 0.737836 Cl\n",
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{
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"structure_string": "Ag2 I2\n1.0\n2.355292 -4.079486 0.000000\n2.355292 4.079486 0.000000\n0.000000 0.000000 7.613745\nAg I\n2 2\ndirect\n0.333333 0.666667 0.000219 Ag\n0.666667 0.333333 0.500219 Ag\n0.333333 0.666667 0.379681 I\n0.666667 0.333333 0.879681 I\n",
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{
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