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{
"id": "mp-1203989",
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"structure_string": "Ti4 As4 H72 C24 N12 Cl16\n1.0\n16.430561 0.000000 0.000000\n0.000000 10.279583 0.000000\n0.000000 10.007986 10.341733\nTi As H C N Cl\n4 4 72 24 12 16\ndirect\n0.684754 0.048856 0.809278 Ti\n0.815246 0.048856 0.309278 Ti\n0.315246 0.951144 0.190722 Ti\n0.184754 0.951144 0.690722 Ti\n0.614669 0.078322 0.587161 As\n0.885331 0.078322 0.087161 As\n0.385331 0.921678 0.412839 As\n0.114669 0.921678 0.912839 As\n0.510314 0.747563 0.793564 H\n0.989686 0.747563 0.293564 H\n0.489686 0.252437 0.206436 H\n0.010314 0.252437 0.706436 H\n0.616600 0.716775 0.833696 H\n0.883400 0.716775 0.333696 H\n0.383400 0.283225 0.166304 H\n0.116600 0.283225 0.666304 H\n0.542912 0.701820 0.932239 H\n0.957088 0.701820 0.432239 H\n0.457088 0.298180 0.067761 H\n0.042912 0.298180 0.567761 H\n0.472343 0.969983 0.851119 H\n0.027657 0.969983 0.351119 H\n0.527657 0.030017 0.148881 H\n0.972343 0.030017 0.648881 H\n0.487221 0.181103 0.689624 H\n0.012779 0.181103 0.189624 H\n0.512779 0.818897 0.310376 H\n0.987221 0.818897 0.810376 H\n0.439509 0.998016 0.720298 H\n0.060491 0.998016 0.220298 H\n0.560491 0.001984 0.279702 H\n0.939509 0.001984 0.779702 H\n0.603273 0.509426 0.402082 H\n0.896727 0.509426 0.902082 H\n0.396727 0.490574 0.597918 H\n0.103273 0.490574 0.097918 H\n0.563303 0.401298 0.556784 H\n0.936697 0.401298 0.056784 H\n0.436697 0.598702 0.443216 H\n0.063303 0.598702 0.943216 H\n0.657012 0.520295 0.504107 H\n0.842988 0.520295 0.004107 H\n0.342988 0.479705 0.495893 H\n0.157012 0.479705 0.995893 H\n0.777789 0.408234 0.489893 H\n0.722211 0.408234 0.989893 H\n0.222211 0.591766 0.510107 H\n0.277789 0.591766 0.010107 H\n0.776252 0.203695 0.525430 H\n0.723748 0.203695 0.025430 H\n0.223748 0.796305 0.474570 H\n0.276252 0.796305 0.974570 H\n0.726078 0.401113 0.384071 H\n0.773922 0.401113 0.884071 H\n0.273922 0.598887 0.615929 H\n0.226078 0.598887 0.115929 H\n0.746529 0.599988 0.106340 H\n0.753471 0.599988 0.606340 H\n0.253471 0.400012 0.893660 H\n0.246529 0.400012 0.393660 H\n0.809989 0.796306 0.998846 H\n0.690011 0.796306 0.498846 H\n0.190011 0.203694 0.001154 H\n0.309989 0.203694 0.501154 H\n0.769869 0.733841 0.139976 H\n0.730131 0.733841 0.639976 H\n0.230131 0.266159 0.860024 H\n0.269869 0.266159 0.360024 H\n0.628393 0.799460 0.145136 H\n0.871607 0.799460 0.645136 H\n0.371607 0.200540 0.854864 H\n0.128393 0.200540 0.354864 H\n0.560594 0.864142 0.022672 H\n0.939406 0.864142 0.522672 H\n0.439406 0.135858 0.977328 H\n0.060594 0.135858 0.477328 H\n0.603826 0.641732 0.133544 H\n0.896174 0.641732 0.633544 H\n0.396174 0.358268 0.866456 H\n0.103826 0.358268 0.366456 H\n0.559201 0.771752 0.832595 C\n0.940799 0.771752 0.332595 C\n0.440799 0.228248 0.167405 C\n0.059201 0.228248 0.667405 C\n0.487243 0.034962 0.752147 C\n0.012757 0.034962 0.252147 C\n0.512757 0.965038 0.247853 C\n0.987243 0.965038 0.747853 C\n0.618999 0.433022 0.503317 C\n0.881001 0.433022 0.003317 C\n0.381001 0.566978 0.496683 C\n0.118999 0.566978 0.996683 C\n0.740829 0.323051 0.485832 C\n0.759171 0.323051 0.985832 C\n0.259171 0.676949 0.514168 C\n0.240829 0.676949 0.014168 C\n0.756647 0.739833 0.061724 C\n0.743353 0.739833 0.561724 C\n0.243353 0.260167 0.938276 C\n0.256647 0.260167 0.438276 C\n0.615527 0.786360 0.076497 C\n0.884473 0.786360 0.576497 C\n0.384473 0.213640 0.923503 C\n0.115527 0.213640 0.423503 C\n0.568190 0.968418 0.754907 N\n0.931810 0.968418 0.254907 N\n0.431810 0.031582 0.245093 N\n0.068190 0.031582 0.745093 N\n0.666244 0.268359 0.563965 N\n0.833756 0.268359 0.063965 N\n0.333756 0.731641 0.436035 N\n0.166244 0.731641 0.936035 N\n0.684438 0.850052 0.990764 N\n0.815562 0.850052 0.490764 N\n0.315562 0.149948 0.009236 N\n0.184438 0.149948 0.509236 N\n0.802806 0.196220 0.777800 Cl\n0.697194 0.196220 0.277800 Cl\n0.197194 0.803780 0.222200 Cl\n0.302806 0.803780 0.722200 Cl\n0.752877 0.887593 0.768092 Cl\n0.747123 0.887593 0.268092 Cl\n0.247123 0.112407 0.231908 Cl\n0.252877 0.112407 0.731908 Cl\n0.601358 0.229795 0.807226 Cl\n0.898642 0.229795 0.307226 Cl\n0.398642 0.770205 0.192774 Cl\n0.101358 0.770205 0.692774 Cl\n0.505231 0.228788 0.460878 Cl\n0.994769 0.228788 0.960878 Cl\n0.494769 0.771212 0.539122 Cl\n0.005231 0.771212 0.039122 Cl\n",
"nsites": 132,
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"elements": [
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"H",
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],
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"density_atomic": 0.075570573928113,
"volume": 1746.7116251567156,
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"formula_full": "Ti4 As4 H72 C24 N12 Cl16",
"formula_reduced": "TiAsH18C6N3Cl4",
"formula_anonymous": "ABC3D4E6F18",
"energy": -704.5068373199999,
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"energy_above_hull": null,
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"total_magnetization": 6.73e-05,
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"updated_at": "2021-11-28T01:34:42.043000Z",
"spacegroup": 14
},
{
"id": "mp-1102498",
"created_at": "2022-09-04T14:39:23.762032Z",
"structure_string": "Ce2 P1 Pt8\n1.0\n2.721648 -8.756468 0.000000\n2.721648 8.756468 0.000000\n0.000000 0.000000 4.296285\nCe P Pt\n2 1 8\ndirect\n0.617090 0.370714 0.500000 Ce\n0.370714 0.617090 0.500000 Ce\n0.226249 0.226249 0.000000 P\n0.109926 0.890075 0.000000 Pt\n0.890075 0.109926 0.000000 Pt\n0.490837 0.985918 0.000000 Pt\n0.985918 0.490837 0.000000 Pt\n0.194366 0.791908 0.500000 Pt\n0.791908 0.194366 0.500000 Pt\n0.000796 0.000796 0.500000 Pt\n0.635720 0.635720 0.000000 Pt\n",
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"elements": [
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],
"chemical_system": "Ce-P-Pt",
"density": 15.17897979554316,
"density_atomic": 0.05371662097287145,
"volume": 204.77833119017927,
"volume_molar": 11.210944863865071,
"formula_full": "Ce2 P1 Pt8",
"formula_reduced": "Ce2PPt8",
"formula_anonymous": "AB2C8",
"energy": -75.41553031,
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"updated_at": "2021-11-28T01:34:29.445000Z",
"spacegroup": 38
},
{
"id": "mp-1200282",
"created_at": "2022-09-04T14:39:23.764411Z",
"structure_string": "P4 H40 C8 N4 O16\n1.0\n-6.962473 0.000000 -0.193831\n-0.353593 0.000000 -10.324242\n0.000000 -9.766745 0.000000\nP H C N O\n4 40 8 4 16\ndirect\n0.742825 0.655581 0.761526 P\n0.242825 0.155581 0.238474 P\n0.754824 0.807458 0.287136 P\n0.254824 0.307458 0.712864 P\n0.756245 0.778075 0.577341 H\n0.256245 0.278075 0.422659 H\n0.501176 0.982609 0.281837 H\n0.001176 0.482609 0.718163 H\n0.748123 0.695787 0.090896 H\n0.248123 0.195787 0.909104 H\n0.517161 0.496132 0.735495 H\n0.017161 0.996132 0.264505 H\n0.237054 0.704499 0.130013 H\n0.737054 0.204499 0.869987 H\n0.454456 0.710799 0.059215 H\n0.954456 0.210799 0.940785 H\n0.322987 0.831584 0.391906 H\n0.822987 0.331584 0.608094 H\n0.085725 0.809831 0.432996 H\n0.585725 0.309831 0.567004 H\n0.346952 0.879521 0.908531 H\n0.846952 0.379521 0.091469 H\n0.104522 0.866050 0.969579 H\n0.604522 0.366050 0.030421 H\n0.283810 0.924362 0.080845 H\n0.783810 0.424362 0.919155 H\n0.347673 0.643320 0.845309 H\n0.847673 0.143320 0.154691 H\n0.292680 0.527676 0.971372 H\n0.792680 0.027676 0.028628 H\n0.107618 0.641253 0.907079 H\n0.607618 0.141253 0.092921 H\n0.401574 0.864405 0.626563 H\n0.901574 0.364405 0.373437 H\n0.223117 0.982621 0.564089 H\n0.723117 0.482621 0.435911 H\n0.152167 0.850219 0.668892 H\n0.652167 0.350219 0.331108 H\n0.177053 0.625675 0.568265 H\n0.677053 0.125675 0.431735 H\n0.423521 0.643159 0.522787 H\n0.923521 0.143159 0.477213 H\n0.250609 0.605723 0.393992 H\n0.750609 0.105723 0.606008 H\n0.257157 0.858460 0.996690 C\n0.757157 0.358460 0.003310 C\n0.252840 0.880368 0.590769 C\n0.752840 0.380368 0.409231 C\n0.274215 0.658594 0.489239 C\n0.774215 0.158594 0.510761 C\n0.259019 0.626387 0.934829 C\n0.759019 0.126387 0.065171 C\n0.308256 0.722438 0.040520 N\n0.808256 0.222438 0.959480 N\n0.228753 0.799675 0.466020 N\n0.728753 0.299675 0.533980 N\n0.716077 0.787991 0.678059 O\n0.216077 0.287991 0.321941 O\n0.543096 0.871344 0.299686 O\n0.043096 0.371344 0.700314 O\n0.692413 0.681667 0.909752 O\n0.192413 0.181667 0.090248 O\n0.949342 0.598493 0.733964 O\n0.449342 0.098493 0.266036 O\n0.729996 0.681093 0.190889 O\n0.229996 0.181093 0.809111 O\n0.602509 0.561871 0.687981 O\n0.102509 0.061871 0.312019 O\n0.892701 0.893139 0.214287 O\n0.392701 0.393139 0.785713 O\n0.828654 0.757344 0.425747 O\n0.328654 0.257344 0.574253 O\n",
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"elements": [
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"density": 1.354962574994883,
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"formula_full": "P4 H40 C8 N4 O16",
"formula_reduced": "PH10C2NO4",
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"energy": -413.11203925,
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"spacegroup": 7
},
{
"id": "mp-1018735",
"created_at": "2022-09-04T14:39:23.769107Z",
"structure_string": "Ba1 Ti2 As2 O1\n1.0\n4.064971 0.000000 0.000000\n0.000000 4.064971 0.000000\n0.000000 0.000000 7.367393\nBa Ti As O\n1 2 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.243005 As\n0.000000 0.000000 0.756995 As\n0.500000 0.500000 0.000000 O\n",
"nsites": 6,
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"elements": [
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"formula_full": "Ba1 Ti2 As2 O1",
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{
"id": "mp-1034199",
"created_at": "2022-09-04T14:39:24.102310Z",
"structure_string": "Rb1 Mg14 Cr1 O16\n1.0\n8.713192 0.000000 0.000000\n0.000000 8.713192 0.000000\n0.000000 0.000000 4.394937\nRb Mg Cr O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.258047 0.500000 Mg\n0.000000 0.741953 0.500000 Mg\n0.500000 0.249057 0.500000 Mg\n0.500000 0.750943 0.500000 Mg\n0.258047 0.000000 0.500000 Mg\n0.249057 0.500000 0.500000 Mg\n0.741953 0.000000 0.500000 Mg\n0.750943 0.500000 0.500000 Mg\n0.250616 0.250616 0.000000 Mg\n0.250616 0.749384 0.000000 Mg\n0.749384 0.250616 0.000000 Mg\n0.749384 0.749384 0.000000 Mg\n0.500000 0.500000 0.000000 Cr\n0.280658 0.000000 0.000000 O\n0.261916 0.500000 0.000000 O\n0.719342 0.000000 0.000000 O\n0.738084 0.500000 0.000000 O\n0.250760 0.250760 0.500000 O\n0.250760 0.749240 0.500000 O\n0.749240 0.250760 0.500000 O\n0.749240 0.749240 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.280658 0.000000 O\n0.000000 0.719342 0.000000 O\n0.500000 0.261916 0.000000 O\n0.500000 0.738084 0.000000 O\n",
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"formula_full": "Rb1 Mg14 Cr1 O16",
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"spacegroup": 123
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{
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"structure_string": "Na3 Sb1 Se4\n1.0\n-3.784477 3.784477 3.784477\n3.784477 -3.784477 3.784477\n3.784477 3.784477 -3.784477\nNa Sb Se\n3 1 4\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.384581 Se\n0.000000 0.384581 0.000000 Se\n0.384581 0.000000 0.000000 Se\n0.615419 0.615419 0.615419 Se\n",
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{
"id": "mp-1209286",
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"structure_string": "Rb12 Cd2 O8\n1.0\n4.642135 -8.040414 0.000000\n4.642135 8.040414 0.000000\n0.000000 0.000000 7.021622\nRb Cd O\n12 2 8\ndirect\n0.538017 0.461983 0.115447 Rb\n0.538017 0.076033 0.115447 Rb\n0.461983 0.538017 0.615447 Rb\n0.923967 0.461983 0.115447 Rb\n0.461983 0.923967 0.615447 Rb\n0.076033 0.538017 0.615447 Rb\n0.143494 0.856506 0.281036 Rb\n0.143494 0.286988 0.281036 Rb\n0.856506 0.143494 0.781036 Rb\n0.713012 0.856506 0.281036 Rb\n0.856506 0.713012 0.781036 Rb\n0.286988 0.143494 0.781036 Rb\n0.333333 0.666667 0.009052 Cd\n0.666667 0.333333 0.509052 Cd\n0.333333 0.666667 0.328184 O\n0.666667 0.333333 0.828184 O\n0.803312 0.196688 0.399106 O\n0.803312 0.606623 0.399106 O\n0.196688 0.803312 0.899106 O\n0.393377 0.196688 0.399106 O\n0.196688 0.393377 0.899106 O\n0.606623 0.803312 0.899106 O\n",
"nsites": 22,
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{
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