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{
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{
"id": "jvasp-97607",
"created_at": "2022-09-04T14:35:45.383070Z",
"updated_at": "2022-09-04T14:35:45.383085Z",
"structure_string": "Mn8 Ge4 O16\n1.0\n5.096774 0.000000 0.000000\n0.000000 6.315372 0.000000\n0.000000 0.000000 10.709573\nMn Ge O\n8 4 16\ndirect\n0.012776 0.750000 0.719754 Mn\n0.512776 0.250000 0.780245 Mn\n0.987223 0.250000 0.280245 Mn\n0.487223 0.750000 0.219754 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.936662 0.750000 0.402227 Ge\n0.063337 0.250000 0.597772 Ge\n0.563337 0.750000 0.902227 Ge\n0.436662 0.250000 0.097773 Ge\n0.283469 0.750000 0.406742 O\n0.783468 0.250000 0.093258 O\n0.227015 0.473336 0.665995 O\n0.721302 0.750000 0.054721 O\n0.221302 0.250000 0.445278 O\n0.278697 0.250000 0.945278 O\n0.778697 0.750000 0.554721 O\n0.727015 0.973336 0.834005 O\n0.227015 0.026664 0.665995 O\n0.272985 0.473336 0.165995 O\n0.772984 0.526664 0.334005 O\n0.272985 0.026664 0.165995 O\n0.772984 0.973336 0.334005 O\n0.727015 0.526664 0.834005 O\n0.216531 0.750000 0.906741 O\n0.716531 0.250000 0.593258 O\n",
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{
"id": "jvasp-53982",
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"structure_string": "B4 N4\n1.0\n2.590151 -0.000000 0.000000\n-0.000000 4.296621 0.000000\n0.000000 0.000000 4.859099\nB N\n4 4\ndirect\n0.750000 0.091787 0.661427 B\n0.250000 0.591787 0.838573 B\n0.750000 0.408213 0.161427 B\n0.250000 0.908212 0.338573 B\n0.750000 0.393055 0.820108 N\n0.250000 0.606944 0.179892 N\n0.250000 0.893055 0.679892 N\n0.750000 0.106944 0.320108 N\n",
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{
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"updated_at": "2022-09-04T14:35:46.651854Z",
"structure_string": "Si4 Ni8\n1.0\n3.733554 -0.000000 0.000000\n0.000000 5.084831 0.000000\n0.000000 0.000000 7.074520\nSi Ni\n4 8\ndirect\n0.250000 0.782483 0.115162 Si\n0.749999 0.217517 0.884838 Si\n0.250000 0.282483 0.384838 Si\n0.749999 0.717516 0.615162 Si\n0.250000 0.960440 0.798882 Ni\n0.749999 0.039560 0.201118 Ni\n0.250000 0.460440 0.701118 Ni\n0.749999 0.539560 0.298882 Ni\n0.250000 0.832515 0.439439 Ni\n0.749999 0.167485 0.560561 Ni\n0.250000 0.332515 0.060561 Ni\n0.749999 0.667484 0.939439 Ni\n",
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"elements": [
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{
"id": "jvasp-96987",
"created_at": "2022-09-04T14:35:45.693751Z",
"updated_at": "2022-09-04T14:35:45.693782Z",
"structure_string": "K4 Cd4 Cl12\n1.0\n4.022288 -0.000000 0.000000\n-0.000000 8.735516 0.000000\n0.000000 0.000000 14.543784\nK Cd Cl\n4 4 12\ndirect\n0.750000 0.576439 0.176692 K\n0.250000 0.423562 0.823307 K\n0.750000 0.076439 0.323307 K\n0.250000 0.923562 0.676692 K\n0.250000 0.172238 0.056820 Cd\n0.250000 0.672238 0.443180 Cd\n0.750000 0.327762 0.556820 Cd\n0.750000 0.827763 0.943180 Cd\n0.750000 0.202593 0.714100 Cl\n0.250000 0.797408 0.285900 Cl\n0.750000 0.476533 0.395295 Cl\n0.750000 0.338352 0.989677 Cl\n0.250000 0.661648 0.010323 Cl\n0.750000 0.838352 0.510323 Cl\n0.250000 0.161648 0.489677 Cl\n0.250000 0.023467 0.895295 Cl\n0.750000 0.976533 0.104705 Cl\n0.250000 0.523468 0.604705 Cl\n0.250000 0.297408 0.214100 Cl\n0.750000 0.702593 0.785899 Cl\n",
"nsites": 20,
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{
"id": "jvasp-89017",
"created_at": "2022-09-04T14:35:45.992165Z",
"updated_at": "2022-09-04T14:35:45.992192Z",
"structure_string": "K12 Nb4 S16\n1.0\n9.277204 -0.000000 0.000000\n-0.000000 9.395870 0.000000\n0.000000 0.000000 10.637618\nK Nb S\n12 4 16\ndirect\n0.133913 0.082139 0.750000 K\n0.443083 0.789415 0.955349 K\n0.556917 0.210585 0.455349 K\n0.943083 0.710585 0.544651 K\n0.056917 0.289415 0.455349 K\n0.556917 0.210585 0.044651 K\n0.443083 0.789415 0.544651 K\n0.943083 0.710585 0.955349 K\n0.866086 0.917861 0.250000 K\n0.366086 0.582139 0.250000 K\n0.633913 0.417861 0.750000 K\n0.056917 0.289415 0.044651 K\n0.786649 0.486547 0.250000 Nb\n0.713350 0.986547 0.750000 Nb\n0.213350 0.513453 0.750000 Nb\n0.286650 0.013453 0.250000 Nb\n0.665809 0.551977 0.071354 S\n0.013313 0.586687 0.250000 S\n0.986687 0.413313 0.750000 S\n0.809269 0.243565 0.250000 S\n0.309269 0.256435 0.250000 S\n0.690731 0.743565 0.750000 S\n0.190731 0.756435 0.750000 S\n0.665809 0.551977 0.428646 S\n0.165809 0.948023 0.071354 S\n0.834190 0.051977 0.571354 S\n0.334191 0.448023 0.928646 S\n0.334191 0.448023 0.571354 S\n0.834190 0.051977 0.928646 S\n0.165809 0.948023 0.428646 S\n0.513312 0.913313 0.250000 S\n0.486687 0.086687 0.750000 S\n",
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"volume": 927.2535324798426,
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"formula_full": "K12 Nb4 S16",
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{
"id": "jvasp-88181",
"created_at": "2022-09-04T14:35:45.853120Z",
"updated_at": "2022-09-04T14:35:45.853139Z",
"structure_string": "Pr16 Te12 N8\n1.0\n7.446863 0.000000 0.000000\n-0.000000 11.476020 0.000000\n0.000000 0.000000 11.841514\nPr Te N\n16 12 8\ndirect\n0.852708 0.610225 0.550412 Pr\n0.647291 0.110225 0.449587 Pr\n0.852708 0.610225 0.949587 Pr\n0.908001 0.339447 0.750000 Pr\n0.352708 0.889775 0.949587 Pr\n0.647291 0.110225 0.050412 Pr\n0.591998 0.839447 0.250000 Pr\n0.726474 0.469751 0.250000 Pr\n0.352708 0.889775 0.550412 Pr\n0.147292 0.389775 0.050412 Pr\n0.408001 0.160553 0.750000 Pr\n0.273525 0.530249 0.750000 Pr\n0.226475 0.030249 0.250000 Pr\n0.091999 0.660553 0.250000 Pr\n0.147292 0.389775 0.449587 Pr\n0.773525 0.969751 0.750000 Pr\n0.434110 0.635154 0.421407 Te\n0.434110 0.635154 0.078593 Te\n0.065889 0.135154 0.578593 Te\n0.934110 0.864846 0.421407 Te\n0.934110 0.864846 0.078593 Te\n0.565889 0.364846 0.921407 Te\n0.081553 0.772909 0.750000 Te\n0.418447 0.272909 0.250000 Te\n0.065889 0.135154 0.921407 Te\n0.565889 0.364846 0.578593 Te\n0.918447 0.227091 0.250000 Te\n0.581553 0.727091 0.750000 Te\n0.553306 0.033392 0.621893 N\n0.053306 0.466608 0.621893 N\n0.553306 0.033392 0.878106 N\n0.446693 0.966608 0.378106 N\n0.946693 0.533392 0.378106 N\n0.946693 0.533392 0.121894 N\n0.446693 0.966608 0.121894 N\n0.053306 0.466608 0.878106 N\n",
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{
"id": "jvasp-63535",
"created_at": "2022-09-04T14:35:46.913862Z",
"updated_at": "2022-09-04T14:35:46.913893Z",
"structure_string": "Nb4 Ni4 B8\n1.0\n3.129298 0.000000 0.000000\n-0.000000 6.085983 0.000000\n0.000000 0.000000 8.245786\nNb Ni B\n4 4 8\ndirect\n0.250000 0.130512 0.132920 Nb\n0.750000 0.369488 0.632921 Nb\n0.750000 0.869488 0.867080 Nb\n0.250000 0.630511 0.367080 Nb\n0.250000 0.003495 0.615961 Ni\n0.750000 0.496505 0.115960 Ni\n0.750000 -0.003495 0.384040 Ni\n0.250000 0.503495 0.884040 Ni\n0.250000 0.240737 0.422820 B\n0.750000 0.259263 0.922820 B\n0.750000 0.759262 0.577181 B\n0.250000 0.740737 0.077180 B\n0.250000 0.175792 0.833313 B\n0.750000 0.324208 0.333313 B\n0.750000 0.824208 0.166687 B\n0.250000 0.675792 0.666687 B\n",
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"formula_full": "Nb4 Ni4 B8",
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{
"id": "jvasp-95736",
"created_at": "2022-09-04T14:35:45.942393Z",
"updated_at": "2022-09-04T14:35:45.942418Z",
"structure_string": "Ti4 Ni4 Ge4\n1.0\n3.749535 0.000000 0.000000\n0.000000 6.261080 0.000000\n0.000000 0.000000 7.167537\nTi Ni Ge\n4 4 4\ndirect\n0.750001 0.473392 0.688370 Ti\n0.250000 0.526608 0.311630 Ti\n0.250000 0.026608 0.188370 Ti\n0.750001 0.973392 0.811631 Ti\n0.750001 0.861526 0.439494 Ni\n0.750001 0.361526 0.060507 Ni\n0.250000 0.138474 0.560507 Ni\n0.250000 0.638474 0.939494 Ni\n0.750001 0.245092 0.379825 Ge\n0.250000 0.754907 0.620175 Ge\n0.750001 0.745092 0.120175 Ge\n0.250000 0.254907 0.879826 Ge\n",
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{
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"created_at": "2022-09-04T14:35:46.021432Z",
"updated_at": "2022-09-04T14:35:46.021464Z",
"structure_string": "Sb4 S4 Br4\n1.0\n3.982502 0.000000 0.000000\n0.000000 8.326936 0.000000\n0.000000 0.000000 9.850393\nSb S Br\n4 4 4\ndirect\n0.262108 0.622941 0.366988 Sb\n0.762107 0.377059 0.633012 Sb\n0.762107 0.877059 0.866988 Sb\n0.262108 0.122941 0.133012 Sb\n0.762050 0.663166 0.547551 S\n0.762050 0.163166 0.952449 S\n0.262050 0.836834 0.047551 S\n0.262050 0.336834 0.452449 S\n0.762042 0.486599 0.175483 Br\n0.762042 0.986599 0.324517 Br\n0.262042 0.013402 0.675483 Br\n0.262042 0.513402 0.824517 Br\n",
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{
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"created_at": "2022-09-04T14:35:46.208492Z",
"updated_at": "2022-09-04T14:35:46.208517Z",
"structure_string": "Na8 H16 S8 O32\n1.0\n6.416399 0.000000 -0.000000\n0.000000 10.639703 0.000000\n0.000000 0.000000 10.516697\nNa H S O\n8 16 8 32\ndirect\n0.563744 0.059440 0.653774 Na\n0.063744 0.440560 0.846226 Na\n0.436256 0.559440 0.346226 Na\n0.936256 0.940560 0.153774 Na\n0.436256 0.940560 0.346226 Na\n0.936256 0.559440 0.153774 Na\n0.563744 0.440560 0.653774 Na\n0.063744 0.059440 0.846226 Na\n0.215940 0.124719 0.227165 H\n0.715940 0.375281 0.272835 H\n0.784060 0.624719 0.772835 H\n0.284060 0.875281 0.727165 H\n0.784060 0.875281 0.772835 H\n0.284060 0.624719 0.727165 H\n0.215940 0.375281 0.227165 H\n0.715940 0.124719 0.272835 H\n0.681021 0.568224 0.895347 H\n0.818979 0.431775 0.395347 H\n0.181021 0.931775 0.604653 H\n0.681021 0.931775 0.895347 H\n0.181021 0.568224 0.604653 H\n0.318979 0.431775 0.104653 H\n0.818979 0.068225 0.395347 H\n0.318979 0.068225 0.104653 H\n0.992396 0.250000 0.591667 S\n0.507605 0.750000 0.091667 S\n0.492396 0.250000 0.908333 S\n0.007605 0.750000 0.408333 S\n0.246278 0.750000 0.954479 S\n0.253722 0.250000 0.454479 S\n0.753722 0.250000 0.045521 S\n0.746279 0.750000 0.545521 S\n0.620282 0.866508 0.061647 O\n0.120282 0.633491 0.438353 O\n0.379718 0.366508 0.938353 O\n0.879718 0.133492 0.561647 O\n0.585390 0.250000 0.780473 O\n0.085390 0.250000 0.719527 O\n0.914610 0.750000 0.280473 O\n0.756153 0.044835 0.313541 O\n0.256153 0.455165 0.186459 O\n0.243847 0.544835 0.686459 O\n0.743847 0.955165 0.813541 O\n0.243847 0.955165 0.686459 O\n0.743847 0.544835 0.813541 O\n0.414610 0.750000 0.219527 O\n0.120282 0.866508 0.438353 O\n0.879718 0.366508 0.561647 O\n0.379718 0.133492 0.938353 O\n0.856937 0.750000 0.668817 O\n0.356937 0.750000 0.831184 O\n0.143063 0.250000 0.331183 O\n0.643063 0.250000 0.168817 O\n0.370590 0.134151 0.478367 O\n0.870590 0.365849 0.021633 O\n0.629410 0.634151 0.521633 O\n0.129410 0.865849 0.978367 O\n0.629410 0.865849 0.521633 O\n0.129410 0.634151 0.978367 O\n0.370590 0.365849 0.478367 O\n0.870590 0.134151 0.021633 O\n0.756153 0.455165 0.313541 O\n0.620282 0.633491 0.061647 O\n0.256153 0.044835 0.186459 O\n",
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"formula_full": "Na8 H16 S8 O32",
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{
"id": "jvasp-61664",
"created_at": "2022-09-04T14:35:46.112958Z",
"updated_at": "2022-09-04T14:35:46.112985Z",
"structure_string": "Dy8 Au4\n1.0\n4.914177 0.000000 0.000000\n0.000000 7.030022 0.000000\n0.000000 0.000000 8.920662\nDy Au\n8 4\ndirect\n0.250000 0.847916 0.081632 Dy\n0.750000 0.652083 0.581632 Dy\n0.750000 0.152083 0.918368 Dy\n0.250000 0.347917 0.418368 Dy\n0.250000 0.489110 0.822659 Dy\n0.750000 0.010890 0.322659 Dy\n0.750000 0.510890 0.177341 Dy\n0.250000 0.989110 0.677341 Dy\n0.250000 0.258772 0.097911 Au\n0.750000 0.241228 0.597911 Au\n0.750000 0.741228 0.902088 Au\n0.250000 0.758772 0.402089 Au\n",
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{
"id": "jvasp-20090",
"created_at": "2022-09-04T14:35:46.255355Z",
"updated_at": "2022-09-04T14:35:46.255374Z",
"structure_string": "Si4 Ir4\n1.0\n3.415589 -0.000000 0.000000\n-0.000000 5.556173 0.000000\n0.000000 0.000000 6.215629\nSi Ir\n4 4\ndirect\n0.250000 0.682596 0.070834 Si\n0.750000 0.317404 0.929166 Si\n0.250000 0.182596 0.429166 Si\n0.750000 0.817403 0.570834 Si\n0.250000 0.499521 0.706160 Ir\n0.750000 0.500478 0.293840 Ir\n0.250000 -0.000478 0.793840 Ir\n0.750000 0.000478 0.206160 Ir\n",
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],
"chemical_system": "Ir-Si",
"density": 12.405151260113433,
"density_atomic": 0.0678208981407938,
"volume": 117.95774192480144,
"volume_molar": 8.879476570036346,
"formula_full": "Si4 Ir4",
"formula_reduced": "SiIr",
"formula_anonymous": "AB",
"energy_above_hull": 2.27905485,
"spacegroup": 62
}
]
}