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{
"id": "jvasp-81634",
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"structure_string": "Si2 Tc1 Ir1\n1.0\n-7.940097 0.000012 -4.584198\n-8.293035 -0.003468 5.195501\n-5.409415 8.152640 0.200927\nSi Tc Ir\n2 1 1\ndirect\n0.746290 0.000000 -0.000000 Si\n0.253710 -0.000000 -0.000000 Si\n0.000000 0.000000 0.000000 Tc\n0.500000 0.000000 -0.000000 Ir\n",
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{
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{
"id": "jvasp-12812",
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"updated_at": "2022-09-04T14:38:30.354591Z",
"structure_string": "Rb12 Tl4 O12\n1.0\n0.000000 7.852954 -0.045493\n7.132241 0.000000 0.000000\n0.000000 -0.747258 -11.539419\nRb Tl O\n12 4 12\ndirect\n0.944034 0.871129 0.344168 Rb\n0.944034 0.628870 0.844168 Rb\n0.360750 0.187183 0.425439 Rb\n0.629598 0.295916 0.689284 Rb\n0.370401 0.795916 0.810716 Rb\n0.370401 0.704084 0.310715 Rb\n0.629598 0.204084 0.189284 Rb\n0.360750 0.312817 0.925439 Rb\n0.639249 0.812817 0.574561 Rb\n0.639249 0.687183 0.074561 Rb\n0.055965 0.371129 0.155832 Rb\n0.055965 0.128870 0.655832 Rb\n0.165605 0.903970 0.070644 Tl\n0.834394 0.096030 0.929356 Tl\n0.165605 0.596030 0.570644 Tl\n0.834394 0.403970 0.429356 Tl\n0.691235 0.930829 0.803141 O\n0.890186 0.966363 0.107051 O\n0.109814 0.466363 0.392948 O\n0.737937 0.371288 0.962146 O\n0.262062 0.871288 0.537854 O\n0.262062 0.628712 0.037854 O\n0.737937 0.128712 0.462146 O\n0.691236 0.569171 0.303141 O\n0.109813 0.033637 0.892948 O\n0.308764 0.069171 0.196859 O\n0.308763 0.430829 0.696859 O\n0.890186 0.533637 0.607051 O\n",
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{
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"created_at": "2022-09-04T14:36:07.395751Z",
"updated_at": "2022-09-04T14:36:07.395778Z",
"structure_string": "Mn8 Si4 Se16\n1.0\n6.273149 0.000000 0.000000\n-0.000000 7.757659 0.000000\n0.000000 0.000000 13.286194\nMn Si Se\n8 4 16\ndirect\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.492442 0.750000 0.767102 Mn\n0.992442 0.250000 0.732897 Mn\n0.507558 0.250000 0.232898 Mn\n0.007558 0.750000 0.267102 Mn\n0.593230 0.750000 0.088459 Si\n0.406770 0.250000 0.911541 Si\n0.093230 0.250000 0.411541 Si\n0.906770 0.750000 0.588459 Si\n0.747616 0.982850 0.668336 Se\n0.752385 0.982850 0.168336 Se\n0.252385 0.017151 0.331664 Se\n0.752385 0.517151 0.168336 Se\n0.252385 0.482850 0.331664 Se\n0.247616 0.017151 0.831664 Se\n0.744202 0.750000 0.928981 Se\n0.770687 0.250000 0.908357 Se\n0.255798 0.250000 0.071018 Se\n0.755798 0.750000 0.428981 Se\n0.229314 0.750000 0.091642 Se\n0.729314 0.250000 0.408357 Se\n0.747616 0.517151 0.668336 Se\n0.270687 0.750000 0.591642 Se\n0.244202 0.250000 0.571018 Se\n0.247616 0.482850 0.831664 Se\n",
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{
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"created_at": "2022-09-04T14:38:37.323140Z",
"updated_at": "2022-09-04T14:38:37.323166Z",
"structure_string": "Ba2 La4 Cl16\n1.0\n9.696286 0.161124 -1.583731\n-6.986352 6.723800 -1.583210\n-0.063279 -0.159995 9.824969\nBa La Cl\n2 4 16\ndirect\n0.750002 0.249991 0.500044 Ba\n-0.000147 -0.000042 -0.000196 Ba\n0.296384 0.653673 0.081761 La\n0.346308 0.428074 0.642693 La\n0.785371 0.703619 0.357281 La\n0.571954 0.214669 0.918272 La\n0.544528 -0.003136 0.691200 Cl\n0.251895 0.171204 0.809607 Cl\n0.557723 0.748098 0.919337 Cl\n0.694268 0.762596 0.609511 Cl\n0.828875 0.638525 0.080683 Cl\n0.237456 0.846994 0.931746 Cl\n0.153039 0.084758 0.390518 Cl\n0.915252 0.305674 0.068252 Cl\n0.067469 0.353987 0.774237 Cl\n0.003083 0.694305 0.547728 Cl\n0.579930 0.293291 0.225792 Cl\n0.305729 0.853381 0.308854 Cl\n0.146566 0.455429 0.452319 Cl\n0.361552 0.442154 0.190346 Cl\n0.706734 0.932518 0.286518 Cl\n0.646023 0.420279 0.713499 Cl\n",
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{
"id": "jvasp-91211",
"created_at": "2022-09-04T14:36:01.791270Z",
"updated_at": "2022-09-04T14:36:01.791301Z",
"structure_string": "Sr8 Ge16\n1.0\n6.580473 0.000000 0.000000\n-0.000000 8.774639 0.000000\n0.000000 0.000000 11.200630\nSr Ge\n8 16\ndirect\n0.750000 0.984908 0.305166 Sr\n0.750000 0.484908 0.194834 Sr\n0.250000 0.515092 0.805166 Sr\n0.750000 0.150954 0.906877 Sr\n0.250000 0.849046 0.093123 Sr\n0.750000 0.650954 0.593123 Sr\n0.250000 0.349046 0.406877 Sr\n0.250000 0.015092 0.694834 Sr\n0.250000 0.697198 0.548734 Ge\n0.750000 0.302802 0.451266 Ge\n0.250000 0.197198 0.951266 Ge\n0.750000 0.802802 0.048734 Ge\n0.946218 0.305224 0.650301 Ge\n0.250000 0.439702 0.091657 Ge\n0.750000 0.560299 0.908343 Ge\n0.946218 0.805224 0.849699 Ge\n0.446218 0.194776 0.150301 Ge\n0.553782 0.305224 0.650301 Ge\n0.053782 0.694776 0.349699 Ge\n0.053782 0.194776 0.150301 Ge\n0.553782 0.805224 0.849699 Ge\n0.446218 0.694776 0.349699 Ge\n0.750000 0.060298 0.591657 Ge\n0.250000 0.939702 0.408343 Ge\n",
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{
"id": "jvasp-44551",
"created_at": "2022-09-04T14:38:18.917312Z",
"updated_at": "2022-09-04T14:38:18.917338Z",
"structure_string": "Rb12 Lu4 O12\n1.0\n0.000000 7.715188 -0.038230\n7.247355 0.000000 0.000000\n0.000000 -0.821231 -11.567006\nRb Lu O\n12 4 12\ndirect\n0.359093 0.335172 0.923294 Rb\n0.937249 0.622173 0.842004 Rb\n0.377200 0.806614 0.810434 Rb\n0.622801 0.306614 0.689567 Rb\n0.062751 0.122173 0.657996 Rb\n0.640908 0.835172 0.576706 Rb\n0.359093 0.164829 0.423294 Rb\n0.937249 0.877828 0.342004 Rb\n0.377200 0.693387 0.310434 Rb\n0.622801 0.193386 0.189567 Rb\n0.062751 0.377828 0.157996 Rb\n0.640907 0.664829 0.076706 Rb\n0.157915 0.910453 0.069328 Lu\n0.842085 0.410452 0.430672 Lu\n0.157915 0.589548 0.569328 Lu\n0.842085 0.089548 0.930673 Lu\n0.747228 0.353402 0.951970 O\n0.113454 0.049941 0.907946 O\n0.700987 0.946728 0.804212 O\n0.299014 0.446728 0.695788 O\n0.886546 0.549941 0.592054 O\n0.252772 0.853402 0.548031 O\n0.747228 0.146598 0.451969 O\n0.113454 0.450059 0.407946 O\n0.700987 0.553273 0.304212 O\n0.299014 0.053272 0.195788 O\n0.886546 0.950060 0.092054 O\n0.252772 0.646599 0.048031 O\n",
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{
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"structure_string": "K6 Li3 Al3 F18\n1.0\n4.301489 2.483466 10.095940\n-4.301489 2.483466 10.095940\n-0.000000 -4.966933 10.095940\nK Li Al F\n6 3 3 18\ndirect\n0.908239 0.908239 0.908238 K\n0.091761 0.091761 0.091761 K\n0.574906 0.574906 0.574905 K\n0.758429 0.758429 0.758427 K\n0.241572 0.241572 0.241571 K\n0.425095 0.425095 0.425094 K\n0.500000 0.500000 0.499999 Li\n0.166667 0.166667 0.166667 Li\n0.833334 0.833334 0.833332 Li\n0.333333 0.333333 0.333333 Al\n0.000000 0.000000 0.000000 Al\n0.666667 0.666667 0.666666 Al\n0.084751 0.584798 0.584797 F\n0.751417 0.251463 0.251463 F\n0.415203 0.915250 0.415202 F\n0.415203 0.415203 0.915249 F\n0.915250 0.415203 0.415202 F\n0.584798 0.084751 0.584797 F\n0.584798 0.584798 0.084750 F\n0.748537 0.248584 0.748536 F\n0.081870 0.581917 0.081869 F\n0.248584 0.748537 0.748536 F\n0.918131 0.418084 0.918129 F\n0.918131 0.918131 0.418082 F\n0.418084 0.918131 0.918129 F\n0.251463 0.251463 0.751416 F\n0.081870 0.081870 0.581916 F\n0.581917 0.081870 0.081869 F\n0.748537 0.748537 0.248583 F\n0.251463 0.751417 0.251463 F\n",
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"structure_string": "Ca10 P12 Pd12\n1.0\n4.118191 -0.000003 0.000001\n-0.000005 8.154886 -0.000000\n0.000004 0.000000 19.274739\nCa P Pd\n10 12 12\ndirect\n0.499998 0.992201 0.181771 Ca\n0.999999 0.001219 0.629734 Ca\n0.499998 0.492202 0.818229 Ca\n0.499999 0.507799 0.181771 Ca\n-0.000001 0.998782 0.370266 Ca\n0.499999 0.007799 0.818229 Ca\n0.000001 -0.000000 -0.000000 Ca\n-0.000001 0.498781 0.629734 Ca\n0.999998 0.501219 0.370265 Ca\n-0.000001 0.500000 0.000000 Ca\n0.499999 0.250000 0.942020 P\n-0.000000 0.250000 0.126204 P\n-0.000002 0.750000 0.873797 P\n-0.000001 0.750000 0.244860 P\n0.499998 0.750000 0.426695 P\n0.499999 0.250000 0.573305 P\n0.999999 0.250000 0.755140 P\n0.499999 0.750000 0.576489 P\n-0.000000 0.250000 0.241776 P\n-0.000001 0.750000 0.758224 P\n0.499998 0.750000 0.057980 P\n0.499998 0.250000 0.423511 P\n0.499999 0.500000 0.500000 Pd\n0.499999 0.000000 0.500000 Pd\n-0.000001 0.750000 0.501253 Pd\n0.499998 0.750001 0.699056 Pd\n0.499999 0.750001 0.305748 Pd\n0.500000 0.250000 0.066775 Pd\n0.499999 0.250000 0.300944 Pd\n0.999998 0.250001 0.879269 Pd\n0.499998 0.250000 0.694253 Pd\n0.999997 0.750001 0.120731 Pd\n-0.000000 0.250000 0.498747 Pd\n0.499998 0.750001 0.933225 Pd\n",
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{
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"created_at": "2022-09-04T14:38:20.511356Z",
"updated_at": "2022-09-04T14:38:20.511384Z",
"structure_string": "Li4 U6 P4 O30\n1.0\n6.909783 -0.000000 -1.887565\n-0.515631 6.890516 -1.887565\n0.002613 0.002816 13.600626\nLi U P O\n4 6 4 30\ndirect\n0.691636 0.441637 0.883275 Li\n0.941636 0.191637 0.383275 Li\n0.308363 0.558364 0.116726 Li\n0.058363 0.808364 0.616727 Li\n0.459034 0.209034 0.418068 U\n0.540966 0.790967 0.581933 U\n0.290966 0.040966 0.081933 U\n0.875000 0.625000 0.250001 U\n0.709034 0.959035 0.918068 U\n0.125000 0.375001 0.750000 U\n0.837082 0.087082 0.174164 P\n0.587082 0.337082 0.674164 P\n0.162917 0.912918 0.825837 P\n0.412918 0.662918 0.325837 P\n0.196613 0.446614 0.893227 O\n0.126066 0.703740 0.752135 O\n0.287604 0.293039 0.075209 O\n0.946613 0.696614 0.393227 O\n0.370051 0.951801 0.903602 O\n0.053386 0.303387 0.606774 O\n0.548394 0.626067 0.252134 O\n0.548199 0.466452 0.596400 O\n0.966451 0.048200 0.096400 O\n0.126066 0.048394 0.752134 O\n0.548199 0.129949 0.596400 O\n0.803386 0.553387 0.106774 O\n0.287604 0.782171 0.075209 O\n0.282170 0.787605 0.575210 O\n0.712395 0.217830 0.924792 O\n0.629948 0.048200 0.096400 O\n0.712396 0.706962 0.924792 O\n0.717829 0.212396 0.424792 O\n0.451800 0.533549 0.403601 O\n0.451800 0.870052 0.403601 O\n0.203739 0.626067 0.252134 O\n0.873933 0.296261 0.247867 O\n0.796260 0.373934 0.747867 O\n0.206961 0.212396 0.424791 O\n0.033549 0.951801 0.903601 O\n0.451606 0.373934 0.747867 O\n0.375000 0.125000 0.250000 O\n0.793038 0.787605 0.575210 O\n0.873933 0.951607 0.247867 O\n0.625000 0.875001 0.750001 O\n",
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{
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"created_at": "2022-09-04T14:37:13.707622Z",
"updated_at": "2022-09-04T14:37:13.707642Z",
"structure_string": "Zn1 Ni1 Pd2\n1.0\n-8.250823 0.000000 -4.763614\n-8.373460 0.007471 4.976030\n-5.544948 8.007709 0.076904\nZn Ni Pd\n1 1 2\ndirect\n0.500000 0.000000 -0.000000 Zn\n0.000000 0.000000 0.000000 Ni\n0.758028 0.000000 -0.000000 Pd\n0.241971 0.000000 -0.000000 Pd\n",
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"elements": [
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],
"chemical_system": "Ni-Pd-Zn",
"density": 0.8634670440262536,
"density_atomic": 0.006173067067301945,
"volume": 647.9761124235242,
"volume_molar": 97.55508395330119,
"formula_full": "Zn1 Ni1 Pd2",
"formula_reduced": "ZnNiPd2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.23048105,
"spacegroup": 71
},
{
"id": "jvasp-61626",
"created_at": "2022-09-04T14:36:12.370936Z",
"updated_at": "2022-09-04T14:36:12.370954Z",
"structure_string": "K4 Al4 H24 O8 F24\n1.0\n8.653770 -0.000000 0.000000\n-0.000000 8.653770 -0.000000\n-0.000000 -0.000000 8.653770\nK Al H O F\n4 4 24 8 24\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.300777 0.297523 0.638052 H\n0.199223 0.702477 0.138052 H\n0.861948 0.699223 0.797523 H\n0.361948 0.800777 0.202477 H\n0.202477 0.361948 0.800777 H\n0.138052 0.199223 0.702477 H\n0.797523 0.861948 0.699223 H\n0.800777 0.202477 0.361948 H\n0.297523 0.638052 0.300777 H\n0.638052 0.300777 0.297523 H\n0.699223 0.797523 0.861948 H\n0.702477 0.138052 0.199223 H\n0.702477 0.361948 0.699223 H\n0.797523 0.638052 0.199223 H\n0.202477 0.138052 0.300777 H\n0.861948 0.800777 0.297523 H\n0.361948 0.699223 0.702477 H\n0.638052 0.199223 0.797523 H\n0.138052 0.300777 0.202477 H\n0.800777 0.297523 0.861948 H\n0.699223 0.702477 0.361948 H\n0.199223 0.797523 0.638052 H\n0.300777 0.202477 0.138052 H\n0.297523 0.861948 0.800777 H\n0.303514 0.696486 0.196486 O\n0.196486 0.303514 0.696486 O\n0.696486 0.196486 0.303514 O\n0.803514 0.803514 0.803514 O\n0.696486 0.303514 0.803514 O\n0.803514 0.696486 0.303514 O\n0.303514 0.803514 0.696486 O\n0.196486 0.196486 0.196486 O\n0.802134 0.951927 0.559183 F\n0.197866 0.451927 0.940817 F\n0.048073 0.059183 0.697866 F\n0.548073 0.440817 0.302134 F\n0.451927 0.940817 0.197866 F\n0.951927 0.559183 0.802134 F\n0.059183 0.697866 0.048073 F\n0.440817 0.302134 0.548073 F\n0.940817 0.197866 0.451927 F\n0.559183 0.802134 0.951927 F\n0.302134 0.951927 0.940817 F\n0.059183 0.802134 0.548073 F\n0.802134 0.548073 0.059183 F\n0.197866 0.048073 0.440817 F\n0.951927 0.940817 0.302134 F\n0.451927 0.559183 0.697866 F\n0.548073 0.059183 0.802134 F\n0.048073 0.440817 0.197866 F\n0.940817 0.302134 0.951927 F\n0.559183 0.697866 0.451927 F\n0.440817 0.197866 0.048073 F\n0.302134 0.548073 0.440817 F\n0.697866 0.451927 0.559183 F\n0.697866 0.048073 0.059183 F\n",
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"formula_full": "K4 Al4 H24 O8 F24",
"formula_reduced": "KAlH6(OF3)2",
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}