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{
"id": "jvasp-23045",
"created_at": "2022-09-04T14:38:00.162507Z",
"updated_at": "2022-09-04T14:38:00.162527Z",
"structure_string": "K16 Sn4 Se16\n1.0\n8.364557 -0.000000 0.000000\n-0.000000 10.295218 0.000000\n0.000000 0.000000 14.366376\nK Sn Se\n16 4 16\ndirect\n0.000000 0.000000 0.000000 K\n0.341030 0.549404 0.224587 K\n0.841031 0.450596 0.275413 K\n0.658970 0.049404 0.775413 K\n0.158970 0.950596 0.724588 K\n0.658970 0.450596 0.775413 K\n0.158970 0.549404 0.724588 K\n0.341030 0.950596 0.224587 K\n0.841031 0.049404 0.275413 K\n0.508190 0.750000 0.919568 K\n0.008189 0.250000 0.580432 K\n0.491811 0.250000 0.080432 K\n0.991811 0.750000 0.419568 K\n0.500000 0.500000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.261123 0.250000 0.834193 Sn\n0.738877 0.750000 0.165808 Sn\n0.238877 0.250000 0.334193 Sn\n0.761123 0.750000 0.665808 Sn\n0.117280 0.250000 0.168400 Se\n0.617280 0.750000 0.331601 Se\n0.143985 0.047337 0.418680 Se\n0.643985 0.952663 0.081320 Se\n0.856015 0.547337 0.581320 Se\n0.356015 0.452663 0.918680 Se\n0.382720 0.250000 0.668400 Se\n0.856015 0.952663 0.581320 Se\n0.143985 0.452663 0.418680 Se\n0.643985 0.547337 0.081320 Se\n0.047268 0.750000 0.173375 Se\n0.452732 0.750000 0.673375 Se\n0.547268 0.250000 0.326625 Se\n0.952732 0.250000 0.826626 Se\n0.356015 0.047337 0.918680 Se\n0.882720 0.750000 0.831601 Se\n",
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{
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"updated_at": "2022-09-04T14:37:50.677254Z",
"structure_string": "K4 Sc2 Si8 O20 F2\n1.0\n7.297586 0.000000 3.759969\n3.648793 7.980217 1.879985\n-0.006265 -0.000000 8.973954\nK Sc Si O F\n4 2 8 20 2\ndirect\n0.681768 0.633978 0.002487 K\n0.684254 -0.002487 0.633978 K\n0.318232 0.366022 -0.002487 K\n0.315746 0.002487 0.366022 K\n0.754553 -0.000000 -0.000000 Sc\n0.245448 -0.000000 -0.000000 Sc\n0.878232 0.302639 0.324090 Si\n0.819128 0.675910 0.302639 Si\n0.504962 0.697361 0.675909 Si\n0.797676 0.324090 0.697360 Si\n0.202323 0.675910 0.302639 Si\n0.495037 0.302639 0.324090 Si\n0.121767 0.697361 0.675909 Si\n0.180871 0.324090 0.697360 Si\n0.588768 0.497245 0.728300 O\n0.682932 0.728300 0.502755 O\n0.086011 0.728300 0.502755 O\n0.683425 0.260699 0.372450 O\n0.730023 0.820363 0.187953 O\n0.550386 0.187954 0.179637 O\n0.261661 0.820363 0.187953 O\n0.082024 0.187954 0.179637 O\n0.316574 0.739301 0.627549 O\n0.317067 0.271700 0.497245 O\n0.738338 0.179637 0.812046 O\n0.055875 0.627550 0.260699 O\n0.269976 0.179637 0.812046 O\n0.411231 0.502755 0.271700 O\n0.185687 0.497245 0.728300 O\n0.917975 0.812047 0.820362 O\n0.913988 0.271700 0.497244 O\n0.449613 0.812047 0.820362 O\n0.944124 0.372450 0.739300 O\n0.814312 0.502755 0.271700 O\n0.000000 0.000000 0.000000 F\n0.500000 -0.000000 -0.000000 F\n",
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"elements": [
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"Sc",
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"density_atomic": 0.0688602429694834,
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"formula_full": "K4 Sc2 Si8 O20 F2",
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{
"id": "jvasp-13885",
"created_at": "2022-09-04T14:38:01.334023Z",
"updated_at": "2022-09-04T14:38:01.334049Z",
"structure_string": "Lu8 Co2 B26\n1.0\n7.203370 -0.000000 0.000000\n0.000000 7.203370 -0.000000\n-0.000000 -0.000000 6.777913\nLu Co B\n8 2 26\ndirect\n0.318784 0.816382 0.000000 Lu\n0.181216 0.316382 0.500000 Lu\n0.818784 0.683618 0.500000 Lu\n0.816382 0.681216 0.000000 Lu\n0.183618 0.318784 0.000000 Lu\n0.681216 0.183618 0.000000 Lu\n0.683618 0.181216 0.500000 Lu\n0.316382 0.818784 0.500000 Lu\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.589633 0.910367 0.250000 B\n0.089633 0.589633 0.250000 B\n0.089633 0.589633 0.750000 B\n0.589633 0.910367 0.750000 B\n0.410367 0.089633 0.750000 B\n0.328782 0.539060 0.244425 B\n0.171218 0.039060 0.255574 B\n0.039060 0.828782 0.255574 B\n0.960940 0.171218 0.255574 B\n0.410367 0.089633 0.250000 B\n0.910367 0.410367 0.750000 B\n0.910367 0.410367 0.250000 B\n0.828782 0.960940 0.744425 B\n0.000000 0.000000 0.500000 B\n0.539060 0.671218 0.244425 B\n0.460940 0.328782 0.244425 B\n0.671218 0.460940 0.244425 B\n0.960940 0.171218 0.744425 B\n0.039060 0.828782 0.744425 B\n0.671218 0.460940 0.755574 B\n0.328782 0.539060 0.755574 B\n0.171218 0.039060 0.744425 B\n0.460940 0.328782 0.755574 B\n0.539060 0.671218 0.755574 B\n0.500000 0.500000 0.000000 B\n0.828782 0.960940 0.255574 B\n",
"nsites": 36,
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"elements": [
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"Co",
"B"
],
"chemical_system": "B-Co-Lu",
"density": 8.49253984657588,
"density_atomic": 0.10236112847828298,
"volume": 351.6960054581441,
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"formula_full": "Lu8 Co2 B26",
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{
"id": "jvasp-29683",
"created_at": "2022-09-04T14:37:51.209007Z",
"updated_at": "2022-09-04T14:37:51.209024Z",
"structure_string": "Cd12 I24\n1.0\n4.287218 -0.000000 0.000000\n-2.143610 3.712840 0.000000\n0.000000 -0.000000 82.519090\nCd I\n12 24\ndirect\n0.333333 0.666667 0.687505 Cd\n0.333333 0.666667 0.520842 Cd\n0.333333 0.666667 0.437496 Cd\n0.333333 0.666667 0.937483 Cd\n0.333333 0.666667 0.854189 Cd\n0.333333 0.666667 0.104173 Cd\n0.333333 0.666667 0.187503 Cd\n0.333333 0.666667 0.604163 Cd\n0.333333 0.666667 0.270824 Cd\n0.666667 0.333333 0.770835 Cd\n0.666667 0.333333 0.020851 Cd\n0.333333 0.666667 0.354177 Cd\n0.000000 0.000000 0.916472 I\n0.666667 0.333333 0.541849 I\n0.000000 0.000000 0.749816 I\n0.666667 0.333333 0.291832 I\n0.000000 0.000000 0.333167 I\n0.666667 0.333333 0.958488 I\n0.000000 0.000000 0.083154 I\n0.000000 0.000000 0.499831 I\n0.333333 0.666667 0.041850 I\n0.000000 0.000000 0.833169 I\n0.666667 0.333333 0.875189 I\n0.666667 0.333333 0.125173 I\n0.666667 0.333333 0.625168 I\n0.000000 0.000000 0.666492 I\n0.000000 0.000000 0.583150 I\n0.000000 0.000000 0.249815 I\n0.666667 0.333333 0.375184 I\n0.000000 0.000000 0.416485 I\n0.666667 0.333333 0.458502 I\n0.333333 0.666667 0.791833 I\n0.666667 0.333333 0.708508 I\n0.000000 0.000000 0.166492 I\n0.666667 0.333333 0.208509 I\n0.000000 0.000000 0.999831 I\n",
"nsites": 36,
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"elements": [
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"density": 5.555665620355671,
"density_atomic": 0.02740730097288252,
"volume": 1313.5186144604065,
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{
"id": "jvasp-12853",
"created_at": "2022-09-04T14:38:07.578166Z",
"updated_at": "2022-09-04T14:38:07.578191Z",
"structure_string": "Rb4 Ga12 S20\n1.0\n7.185208 0.027608 0.000000\n-2.152187 9.884328 0.000000\n0.000000 0.000000 12.743839\nRb Ga S\n4 12 20\ndirect\n0.161608 0.408120 0.608301 Rb\n0.838392 0.091880 0.108301 Rb\n0.838392 0.591880 0.391699 Rb\n0.161608 0.908120 0.891699 Rb\n0.714633 0.376228 0.833218 Ga\n0.285367 0.623773 0.166783 Ga\n0.557575 0.701559 0.899228 Ga\n0.796765 0.600364 0.084046 Ga\n0.557576 0.201559 0.600772 Ga\n0.714633 0.876228 0.666783 Ga\n0.442425 0.298442 0.100772 Ga\n0.442424 0.798442 0.399228 Ga\n0.796765 0.100364 0.415954 Ga\n0.203235 0.899636 0.584046 Ga\n0.203235 0.399636 0.915954 Ga\n0.285367 0.123773 0.333218 Ga\n0.058066 0.247248 0.358678 S\n0.345163 0.585353 0.338939 S\n0.654837 0.914647 0.838939 S\n0.058066 0.747248 0.141322 S\n0.941934 0.252752 0.858678 S\n0.435988 0.262728 0.916854 S\n0.564012 0.737272 0.083146 S\n0.719453 0.403817 0.170771 S\n0.941934 0.752752 0.641322 S\n0.185779 0.406677 0.099980 S\n0.814221 0.093323 0.599980 S\n0.435988 0.762728 0.583146 S\n0.654837 0.414647 0.661061 S\n0.719453 0.903818 0.329229 S\n0.185779 0.906677 0.400020 S\n0.280547 0.096183 0.670771 S\n0.564012 0.237272 0.416854 S\n0.280547 0.596183 0.829229 S\n0.814221 0.593323 0.900020 S\n0.345163 0.085353 0.161061 S\n",
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"volume": 905.8367938754345,
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{
"id": "jvasp-21165",
"created_at": "2022-09-04T14:37:57.510169Z",
"updated_at": "2022-09-04T14:37:57.510189Z",
"structure_string": "Al8 Si4 O16 F8\n1.0\n4.691499 0.000000 0.000000\n-0.000000 8.467216 0.000000\n0.000000 0.000000 8.878159\nAl Si O F\n8 4 16 8\ndirect\n0.096826 0.916951 0.130336 Al\n0.596827 0.083050 0.369665 Al\n0.903174 0.416951 0.869665 Al\n0.403174 0.583050 0.630336 Al\n0.596827 0.416951 0.369665 Al\n0.096826 0.583050 0.130336 Al\n0.403174 0.916951 0.630336 Al\n0.903174 0.083050 0.869665 Al\n0.897695 0.750000 0.439931 Si\n0.397695 0.250000 0.060069 Si\n0.102305 0.250000 0.560069 Si\n0.602305 0.750000 0.939931 Si\n0.295126 0.750000 0.031366 O\n0.795126 0.250000 0.468634 O\n0.704874 0.250000 0.968634 O\n0.204874 0.750000 0.531366 O\n0.789195 0.908063 0.989255 O\n0.289195 0.091938 0.510745 O\n0.210805 0.408063 0.010745 O\n0.710805 0.591938 0.489255 O\n0.289195 0.408063 0.510745 O\n0.041978 0.250000 0.744594 O\n0.958022 0.750000 0.255407 O\n0.210805 0.091938 0.010745 O\n0.710805 0.908063 0.489255 O\n0.789195 0.591938 0.989255 O\n0.458022 0.250000 0.244594 O\n0.541978 0.750000 0.755407 O\n0.096035 0.557673 0.752158 F\n0.096035 0.942328 0.752158 F\n0.596035 0.057672 0.747842 F\n0.596035 0.442328 0.747842 F\n0.403965 0.557673 0.252158 F\n0.903965 0.057672 0.247842 F\n0.403965 0.942328 0.252158 F\n0.903965 0.442328 0.247842 F\n",
"nsites": 36,
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"elements": [
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],
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"density": 3.46619641274526,
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"volume": 352.67541455837653,
"volume_molar": 5.899613858505268,
"formula_full": "Al8 Si4 O16 F8",
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},
{
"id": "jvasp-23046",
"created_at": "2022-09-04T14:38:03.487644Z",
"updated_at": "2022-09-04T14:38:03.487671Z",
"structure_string": "Zr8 Co16 P12\n1.0\n6.066459 -10.507414 -0.000000\n6.066459 10.507414 0.000000\n-0.000000 0.000000 3.675379\nZr Co P\n8 16 12\ndirect\n0.556505 0.556505 0.000000 Zr\n0.000000 0.443496 0.000000 Zr\n0.443496 0.000000 0.000000 Zr\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.176930 0.176930 0.500000 Zr\n0.000000 0.823070 0.500000 Zr\n0.823070 0.000000 0.500000 Zr\n0.723047 0.723047 0.500000 Co\n0.178969 0.371853 0.000000 Co\n0.276953 0.000000 0.500000 Co\n0.000000 0.276953 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.873797 0.518411 0.500000 Co\n0.481590 0.355387 0.500000 Co\n0.644613 0.126203 0.500000 Co\n0.126203 0.644613 0.500000 Co\n0.518411 0.873797 0.500000 Co\n0.807115 0.628147 0.000000 Co\n0.821032 0.192885 0.000000 Co\n0.371853 0.178969 0.000000 Co\n0.192885 0.821032 0.000000 Co\n0.628147 0.807115 0.000000 Co\n0.355387 0.481590 0.500000 Co\n0.175604 0.000000 0.000000 P\n0.000000 0.175604 0.000000 P\n0.307787 0.826086 0.500000 P\n0.173914 0.481701 0.500000 P\n0.481701 0.173914 0.500000 P\n0.000000 0.653988 0.000000 P\n0.692213 0.518300 0.500000 P\n0.653988 0.000000 0.000000 P\n0.346012 0.346012 0.000000 P\n0.518300 0.692213 0.500000 P\n0.826086 0.307787 0.500000 P\n0.824396 0.824396 0.000000 P\n",
"nsites": 36,
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"elements": [
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"Co",
"P"
],
"chemical_system": "Co-P-Zr",
"density": 7.245251894849802,
"density_atomic": 0.07683149160028721,
"volume": 468.55786930818124,
"volume_molar": 7.8381151199431995,
"formula_full": "Zr8 Co16 P12",
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},
{
"id": "jvasp-22788",
"created_at": "2022-09-04T14:37:53.509481Z",
"updated_at": "2022-09-04T14:37:53.509498Z",
"structure_string": "Rb8 Cd12 Se16\n1.0\n6.854575 -0.000000 0.000000\n-0.000000 11.087291 0.000000\n0.000000 0.000000 14.645786\nRb Cd Se\n8 12 16\ndirect\n0.021978 0.250000 0.538747 Rb\n0.521978 0.750000 0.961254 Rb\n0.978021 0.750000 0.461254 Rb\n0.478022 0.250000 0.038747 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Rb\n0.500000 0.000000 0.500000 Rb\n0.000000 0.500000 0.000000 Rb\n0.746673 0.250000 0.795706 Cd\n0.246674 0.750000 0.704294 Cd\n0.753326 0.250000 0.295706 Cd\n0.310681 0.093595 0.745469 Cd\n0.810681 0.906405 0.754531 Cd\n0.253326 0.750000 0.204294 Cd\n0.189318 0.406405 0.245469 Cd\n0.689318 0.906405 0.254531 Cd\n0.189318 0.093595 0.245469 Cd\n0.310681 0.406405 0.745469 Cd\n0.810681 0.593595 0.754531 Cd\n0.689318 0.593595 0.254531 Cd\n0.609449 0.750000 0.647411 Se\n0.890550 0.750000 0.147411 Se\n0.541292 0.250000 0.639465 Se\n0.041293 0.750000 0.860536 Se\n0.458707 0.750000 0.360536 Se\n0.958707 0.250000 0.139465 Se\n0.591123 0.036098 0.865266 Se\n0.908876 0.463902 0.365266 Se\n0.408877 0.536098 0.134734 Se\n0.408877 0.963902 0.134734 Se\n0.908876 0.036098 0.365266 Se\n0.591123 0.463902 0.865266 Se\n0.091123 0.536098 0.634734 Se\n0.109449 0.250000 0.852589 Se\n0.091123 0.963902 0.634734 Se\n0.390551 0.250000 0.352589 Se\n",
"nsites": 36,
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"elements": [
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"Cd",
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],
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"volume": 1113.0602235119466,
"volume_molar": 18.619459278738898,
"formula_full": "Rb8 Cd12 Se16",
"formula_reduced": "Rb2Cd3Se4",
"formula_anonymous": "A2B3C4",
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"spacegroup": 62
},
{
"id": "jvasp-25573",
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