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{
"id": "jvasp-21271",
"created_at": "2022-09-04T14:38:13.466402Z",
"updated_at": "2022-09-04T14:38:13.466425Z",
"structure_string": "Sr4 Zr4 S12\n1.0\n6.742349 0.000000 0.000000\n0.000000 7.164048 0.000000\n0.000000 0.000000 9.801066\nSr Zr S\n4 4 12\ndirect\n0.474237 0.081755 0.250000 Sr\n0.974237 0.418245 0.750000 Sr\n0.025763 0.581756 0.250000 Sr\n0.525763 0.918245 0.750000 Sr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.000000 Zr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.500000 Zr\n0.689797 0.195334 0.550778 S\n0.189797 0.304667 0.449222 S\n0.810203 0.695334 0.550778 S\n0.310203 0.804667 0.449222 S\n0.689797 0.195334 0.949222 S\n0.900084 0.980290 0.250000 S\n0.599916 0.480290 0.250000 S\n0.099916 0.019710 0.750000 S\n0.310203 0.804667 0.050778 S\n0.400084 0.519710 0.750000 S\n0.189797 0.304667 0.050778 S\n0.810203 0.695334 0.949222 S\n",
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{
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"structure_string": "Na6 Fe10 O18\n1.0\n5.195319 -0.003522 -0.048208\n-0.075913 9.007348 0.878298\n-0.006204 -0.020585 9.050362\nNa Fe O\n6 10 18\ndirect\n0.727156 0.682103 0.838177 Na\n0.772846 0.161823 0.317897 Na\n0.272846 0.317898 0.161823 Na\n0.227156 0.838177 0.682103 Na\n0.750001 0.410392 0.589608 Na\n0.250001 0.589609 0.410392 Na\n0.250001 0.060131 0.939869 Fe\n0.750001 0.939870 0.060131 Fe\n0.280918 0.976170 0.296622 Fe\n0.219083 0.703378 0.023831 Fe\n0.719083 0.023831 0.703378 Fe\n0.221901 0.199528 0.568051 Fe\n0.278100 0.431949 0.800473 Fe\n0.778100 0.800473 0.431949 Fe\n0.721901 0.568052 0.199527 Fe\n0.780918 0.296623 0.976169 Fe\n0.676758 0.836897 0.623518 O\n0.070677 0.026235 0.127157 O\n0.429324 0.872844 0.973765 O\n0.929324 0.973766 0.872843 O\n0.570678 0.127157 0.026235 O\n0.323244 0.163104 0.376482 O\n0.176758 0.623519 0.836896 O\n0.823244 0.376482 0.163104 O\n0.870857 0.737471 0.082277 O\n0.358841 0.566419 0.167096 O\n0.858841 0.167096 0.566418 O\n0.641160 0.433582 0.832904 O\n0.370857 0.082278 0.737471 O\n0.129144 0.262530 0.917723 O\n0.629144 0.917723 0.262529 O\n0.750001 0.595848 0.404153 O\n0.141160 0.832905 0.433582 O\n0.250001 0.404153 0.595847 O\n",
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"formula_full": "Na6 Fe10 O18",
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{
"id": "jvasp-109809",
"created_at": "2022-09-04T14:38:18.952013Z",
"updated_at": "2022-09-04T14:38:18.952033Z",
"structure_string": "Li2 Mn1 N2\n1.0\n3.015640 0.000126 0.000206\n-1.507934 2.611423 -0.000027\n-0.000260 -0.000208 5.291894\nLi Mn N\n2 1 2\ndirect\n0.666658 0.333350 0.359424 Li\n0.333343 0.666675 0.640575 Li\n-0.000000 0.000015 0.000000 Mn\n0.666677 0.333357 0.795664 N\n0.333324 0.666668 0.204336 N\n",
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{
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"created_at": "2022-09-04T14:36:12.730754Z",
"updated_at": "2022-09-04T14:36:12.730781Z",
"structure_string": "Ba2 S6\n1.0\n6.933495 0.000000 0.000000\n0.000000 6.933495 0.000000\n0.000000 0.000000 4.181344\nBa S\n2 6\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.820106 0.679893 0.478582 S\n0.320106 0.820106 0.521417 S\n0.000000 0.500000 0.206705 S\n0.500000 0.000000 0.793294 S\n0.179894 0.320106 0.478582 S\n0.679893 0.179894 0.521417 S\n",
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"elements": [
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{
"id": "jvasp-88814",
"created_at": "2022-09-04T14:35:43.716498Z",
"updated_at": "2022-09-04T14:35:43.716534Z",
"structure_string": "Na2 Si4 Cu5 O14\n1.0\n5.788945 0.004839 0.146128\n2.504915 6.516317 3.301045\n-0.004292 -0.036785 7.971395\nNa Si Cu O\n2 4 5 14\ndirect\n0.232375 0.633772 0.056823 Na\n0.767624 0.366228 0.943178 Na\n0.305187 0.284639 0.905942 Si\n0.581985 0.103345 0.318422 Si\n0.418013 0.896655 0.681579 Si\n0.180274 0.932070 0.223276 Si\n0.010184 0.736542 0.632831 Cu\n0.989814 0.263458 0.367169 Cu\n0.819725 0.067930 0.776724 Cu\n0.694812 0.715361 0.094058 Cu\n0.499999 0.500000 0.500000 Cu\n0.806596 0.897289 0.033756 O\n0.511385 0.293981 0.755254 O\n0.488614 0.706019 0.244746 O\n0.811931 0.282547 0.527772 O\n0.715443 0.853063 0.547944 O\n0.939834 0.499130 0.208276 O\n0.060165 0.500870 0.791725 O\n0.284556 0.146937 0.452056 O\n0.909074 0.139983 0.265334 O\n0.090925 0.860017 0.734666 O\n0.188067 0.717453 0.472228 O\n0.193403 0.102711 0.966244 O\n0.418448 0.306402 0.078435 O\n0.581550 0.693598 0.921565 O\n",
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"density_atomic": 0.08297415858886693,
"volume": 301.298626285249,
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"formula_full": "Na2 Si4 Cu5 O14",
"formula_reduced": "Na2Cu5(Si2O7)2",
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"spacegroup": 1
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{
"id": "jvasp-107636",
"created_at": "2022-09-04T14:36:55.312514Z",
"updated_at": "2022-09-04T14:36:55.312531Z",
"structure_string": "Na2 Cu1 I2 Cl2\n1.0\n5.361889 0.000000 0.000000\n0.000000 5.361889 0.000000\n-0.000000 0.000000 6.501115\nNa Cu I Cl\n2 1 2 2\ndirect\n-0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Cu\n-0.000000 0.500000 -0.000000 I\n0.500000 0.000000 -0.000000 I\n0.000000 0.000000 0.500000 Cl\n0.500000 0.500000 0.500000 Cl\n",
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"volume": 186.90610480090436,
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"formula_full": "Na2 Cu1 I2 Cl2",
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},
{
"id": "jvasp-10973",
"created_at": "2022-09-04T14:37:18.794368Z",
"updated_at": "2022-09-04T14:37:18.794399Z",
"structure_string": "Co1 Hg1 C4 Se4 N4\n1.0\n4.414185 0.000000 1.278485\n2.207092 7.977300 0.639244\n-0.012173 -0.000002 8.301630\nCo Hg C Se N\n1 1 4 4 4\ndirect\n0.250000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Hg\n0.957676 0.208367 0.637748 C\n0.404578 0.637748 0.791633 C\n0.833960 0.362252 0.208367 C\n0.803790 0.791633 0.362252 C\n0.799831 0.032534 0.714379 Se\n0.485792 0.714379 0.967466 Se\n0.167637 0.285621 0.032533 Se\n0.546743 0.967467 0.285621 Se\n0.062452 0.321965 0.586163 N\n0.351386 0.586163 0.678035 N\n-0.029420 0.678035 0.413837 N\n0.615584 0.413837 0.321965 N\n",
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"formula_full": "Co1 Hg1 C4 Se4 N4",
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{
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"created_at": "2022-09-04T14:38:06.473944Z",
"updated_at": "2022-09-04T14:38:06.473976Z",
"structure_string": "K2 Li1 Nd1 I6\n1.0\n7.317237 0.000000 4.224609\n2.439079 6.898758 4.224609\n0.000000 0.000000 8.449218\nK Li Nd I\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 Li\n0.000000 0.000000 0.000000 Nd\n0.742582 0.257418 0.257418 I\n0.257418 0.257418 0.742582 I\n0.257418 0.742582 0.742582 I\n0.257418 0.742582 0.257418 I\n0.742582 0.257418 0.742582 I\n0.742582 0.742582 0.257418 I\n",
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"formula_full": "K2 Li1 Nd1 I6",
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{
"id": "jvasp-118034",
"created_at": "2022-09-04T14:38:54.111577Z",
"updated_at": "2022-09-04T14:38:54.111600Z",
"structure_string": "Ni1 H1 Cl1\n1.0\n3.826567 0.000000 0.000000\n-1.913284 3.313905 -0.000000\n0.000000 -0.000000 3.230409\nNi H Cl\n1 1 1\ndirect\n0.666667 0.333332 0.000000 Ni\n0.333333 0.666665 0.000000 H\n0.000000 0.000000 0.000000 Cl\n",
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{
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"structure_string": "K1 Si1 O3\n1.0\n3.673898 -0.000000 -0.000000\n0.000000 3.673898 -0.000000\n0.000000 0.000000 3.673898\nK Si O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"updated_at": "2022-09-04T14:37:01.768026Z",
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{
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"structure_string": "Sr1 Be1 Br2\n1.0\n-0.000000 3.807634 3.807634\n3.807634 -0.000000 3.807634\n3.807634 3.807634 0.000000\nSr Be Br\n1 1 2\ndirect\n0.499999 0.499999 0.499999 Sr\n0.000000 0.000000 0.000000 Be\n0.749999 0.749999 0.749999 Br\n0.250000 0.250000 0.250000 Br\n",
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}
]
}