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{
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"structure_string": "Sr4 Fe4 O11\n1.0\n5.458717 0.000000 0.000000\n0.000000 6.255637 -2.303726\n0.000000 -0.043607 6.666203\nSr Fe O\n4 4 11\ndirect\n0.499999 0.499999 0.499998 Sr\n0.000000 0.258661 0.741337 Sr\n0.000000 0.741339 0.258662 Sr\n0.499999 0.000000 0.000000 Sr\n0.000000 0.745971 0.745972 Fe\n0.000000 0.254029 0.254028 Fe\n0.499999 0.500000 -0.000000 Fe\n0.499999 0.999999 0.499998 Fe\n0.499999 0.266941 0.733058 O\n0.241185 0.892346 0.649751 O\n0.241185 0.649751 0.892343 O\n0.241185 0.350249 0.107654 O\n0.758814 0.892346 0.649751 O\n0.758814 0.107654 0.350248 O\n0.758814 0.350249 0.107654 O\n0.758814 0.649751 0.892343 O\n0.241185 0.107654 0.350248 O\n0.000000 0.499999 0.499998 O\n0.499999 0.733059 0.266941 O\n",
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{
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"structure_string": "Nb4 Tl4 O13\n1.0\n-0.000000 5.386495 5.386495\n5.386495 0.000000 5.386495\n5.386495 5.386495 -0.000000\nNb Tl O\n4 4 13\ndirect\n0.499506 0.000165 0.000165 Nb\n0.000165 0.000165 0.000165 Nb\n0.000165 0.499506 0.000165 Nb\n0.000165 0.000165 0.499506 Nb\n0.006654 0.497782 0.497782 Tl\n0.497782 0.497782 0.497782 Tl\n0.497782 0.497782 0.006654 Tl\n0.497782 0.006654 0.497782 Tl\n0.938121 0.938121 0.311877 O\n0.624999 0.624999 0.624999 O\n0.311877 0.938121 0.311877 O\n0.311877 0.311877 0.938121 O\n0.938121 0.311877 0.938121 O\n0.061555 0.688444 0.061555 O\n0.061555 0.061555 0.688444 O\n0.688444 0.688444 0.061555 O\n0.061555 0.688444 0.688444 O\n0.938121 0.311877 0.311877 O\n0.688444 0.061555 0.061555 O\n0.688444 0.061555 0.688444 O\n0.311877 0.938121 0.938121 O\n",
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{
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"created_at": "2022-09-04T14:38:50.090317Z",
"updated_at": "2022-09-04T14:38:50.090336Z",
"structure_string": "Sm4 Ti4 S4 O9\n1.0\n6.776292 -0.004445 6.268555\n5.772012 3.549934 6.268555\n0.023811 0.006728 12.773087\nSm Ti S O\n4 4 4 9\ndirect\n0.867376 0.867373 0.821586 Sm\n0.141569 0.141569 0.160030 Sm\n0.154904 0.154904 0.690369 Sm\n0.844512 0.844509 0.311733 Sm\n0.879204 0.879201 0.544590 Ti\n0.117802 0.117802 0.462954 Ti\n0.433549 0.433548 0.968730 Ti\n0.565425 0.565422 0.030734 Ti\n0.545277 0.545276 0.656296 S\n0.461245 0.461244 0.350906 S\n0.291857 0.291857 0.734657 S\n0.693511 0.693508 0.279157 S\n0.037534 0.037534 0.098841 O\n0.767328 0.767325 0.560239 O\n0.233788 0.233788 0.439126 O\n0.588511 0.588510 0.864754 O\n0.409089 0.409088 0.137638 O\n0.322476 0.322476 0.974551 O\n0.680240 0.680237 0.016525 O\n0.959721 0.959718 0.906369 O\n0.983590 0.983587 0.542815 O\n",
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{
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"updated_at": "2022-09-04T14:35:56.643232Z",
"structure_string": "Nb5 As4 Pd4\n1.0\n3.710624 0.000000 0.951189\n1.855312 7.502725 0.475594\n-0.007715 -0.000000 7.743332\nNb As Pd\n5 4 4\ndirect\n0.382884 0.305705 0.928528 Nb\n0.617116 0.694294 0.071471 Nb\n0.000000 0.000000 0.000000 Nb\n0.688588 0.928528 0.694294 Nb\n0.311412 0.071471 0.305705 Nb\n0.932239 0.823932 0.311587 As\n0.067761 0.176067 0.688412 As\n0.243828 0.688412 0.823932 As\n0.756172 0.311587 0.176067 As\n0.596151 0.293354 0.514344 Pd\n0.110495 0.485655 0.293354 Pd\n0.403849 0.706646 0.485655 Pd\n0.889505 0.514344 0.706646 Pd\n",
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{
"id": "jvasp-21973",
"created_at": "2022-09-04T14:37:34.640702Z",
"updated_at": "2022-09-04T14:37:34.640724Z",
"structure_string": "Nb5 Si4 Cu4\n1.0\n3.520362 0.000000 0.879458\n1.760181 7.271597 0.439729\n-0.002246 0.000000 7.494513\nNb Si Cu\n5 4 4\ndirect\n0.500000 -0.000000 0.000000 Nb\n0.804609 0.066747 0.324033 Nb\n0.128642 0.675968 0.066747 Nb\n0.871355 0.324033 0.933253 Nb\n0.195388 0.933253 0.675967 Nb\n0.559870 0.192836 0.687421 Si\n0.247292 0.312580 0.192836 Si\n0.752706 0.687421 0.807164 Si\n0.440127 0.807164 0.312580 Si\n0.917400 0.685952 0.479246 Cu\n0.082598 0.314048 0.520754 Cu\n0.603352 0.479246 0.314048 Cu\n0.396646 0.520754 0.685952 Cu\n",
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{
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"created_at": "2022-09-04T14:38:32.378852Z",
"updated_at": "2022-09-04T14:38:32.378881Z",
"structure_string": "Nb5 Ni4 P4\n1.0\n3.443699 -0.000000 0.864204\n1.721849 7.091830 0.432102\n-0.004336 -0.000000 7.310644\nNb Ni P\n5 4 4\ndirect\n0.805594 0.064007 0.324805 Nb\n0.130400 0.675195 0.064006 Nb\n0.869600 0.324805 0.935993 Nb\n0.194405 0.935994 0.675194 Nb\n0.500000 0.000000 -0.000000 Nb\n0.914637 0.694892 0.475833 Ni\n0.085362 0.305108 0.524166 Ni\n0.609530 0.475834 0.305107 Ni\n0.390470 0.524166 0.694892 Ni\n0.556016 0.203797 0.684168 P\n0.240186 0.315831 0.203797 P\n0.759813 0.684169 0.796202 P\n0.443983 0.796203 0.315831 P\n",
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{
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"created_at": "2022-09-04T14:38:41.460994Z",
"updated_at": "2022-09-04T14:38:41.461025Z",
"structure_string": "Zr5 Zn4 Si4\n1.0\n7.877349 -0.002620 -0.464261\n-7.002009 3.608946 -0.464261\n0.000636 0.002620 7.891018\nZr Zn Si\n5 4 4\ndirect\n0.371460 0.299130 0.670590 Zr\n0.628541 0.700871 0.329411 Zr\n0.700871 0.371460 0.072330 Zr\n0.299131 0.628541 0.927671 Zr\n0.000000 0.000000 0.000000 Zr\n0.105068 0.412445 0.517514 Zn\n0.894934 0.587556 0.482487 Zn\n0.587556 0.105068 0.692623 Zn\n0.412446 0.894934 0.307378 Zn\n0.243516 0.060484 0.303998 Si\n0.756486 0.939517 0.696003 Si\n0.939517 0.243516 0.183032 Si\n0.060485 0.756485 0.816969 Si\n",
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{
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"created_at": "2022-09-04T14:35:57.568571Z",
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"structure_string": "Cu8 Te10 Cl8 O24\n1.0\n6.391629 0.000000 -0.000000\n-0.000000 11.374098 0.000001\n-0.000000 -0.000001 11.374098\nCu Te Cl O\n8 10 8 24\ndirect\n0.351008 0.755959 0.407936 Cu\n0.648992 0.592064 0.255959 Cu\n0.648992 0.907936 0.244041 Cu\n0.351008 0.092064 0.755959 Cu\n0.351008 0.744041 0.092064 Cu\n0.648992 0.244041 0.592064 Cu\n0.648992 0.255959 0.907936 Cu\n0.351008 0.407936 0.744041 Cu\n0.128424 0.519467 0.325189 Te\n0.128424 0.980534 0.174811 Te\n0.871576 0.480534 0.674811 Te\n0.871576 0.019467 0.825189 Te\n0.128424 0.325189 0.980534 Te\n0.623869 0.750000 0.750000 Te\n0.871576 0.674811 0.019467 Te\n0.376131 0.250000 0.250000 Te\n0.871576 0.825189 0.480533 Te\n0.128424 0.174811 0.519467 Te\n0.672230 0.442429 0.386696 Cl\n0.672230 0.057571 0.113304 Cl\n0.672230 0.386696 0.057571 Cl\n0.327770 0.886696 0.557571 Cl\n0.327770 0.613304 0.942429 Cl\n0.327770 0.942429 0.886696 Cl\n0.327770 0.557571 0.613304 Cl\n0.672230 0.113304 0.442429 Cl\n0.355702 0.872208 0.214106 O\n0.060317 0.791781 0.076751 O\n0.355702 0.285894 0.872208 O\n0.644298 0.127792 0.785894 O\n0.765279 0.791161 0.904771 O\n0.765279 0.904771 0.708839 O\n0.234721 0.095229 0.291161 O\n0.060317 0.423249 0.791781 O\n0.060317 0.076751 0.708219 O\n0.234721 0.208839 0.095229 O\n0.765279 0.708839 0.595229 O\n0.234721 0.291161 0.404771 O\n0.355702 0.627792 0.285894 O\n0.939684 0.923249 0.291781 O\n0.939684 0.208219 0.923249 O\n0.939684 0.291781 0.576752 O\n0.234721 0.404771 0.208839 O\n0.355702 0.214107 0.627792 O\n0.644298 0.785894 0.372208 O\n0.765279 0.595229 0.791161 O\n0.939684 0.576752 0.208219 O\n0.644298 0.372208 0.714107 O\n0.644298 0.714107 0.127792 O\n0.060317 0.708219 0.423249 O\n",
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"created_at": "2022-09-04T14:35:56.248150Z",
"updated_at": "2022-09-04T14:35:56.248176Z",
"structure_string": "Ti8 Si14 Ni8\n1.0\n4.797573 -0.000007 1.336673\n2.398778 8.930420 0.668319\n0.001911 -0.000018 9.271093\nTi Si Ni\n8 14 8\ndirect\n0.310245 0.189756 0.189756 Ti\n0.500000 0.810242 0.189758 Ti\n0.865959 0.268086 -0.000001 Ti\n0.134041 0.731914 0.000001 Ti\n0.865959 -0.000001 0.268086 Ti\n0.689755 0.810244 0.810244 Ti\n0.500000 0.189757 0.810242 Ti\n0.134041 0.000001 0.731913 Ti\n0.714072 0.285935 0.285935 Si\n0.906413 0.593579 0.593580 Si\n0.500000 0.406420 0.593580 Si\n0.750857 -0.000000 -0.000000 Si\n0.093587 0.406420 0.406420 Si\n0.285928 0.714065 0.714065 Si\n0.500000 0.593580 0.406420 Si\n0.296222 0.407559 -0.000002 Si\n0.703778 0.592441 0.000001 Si\n0.703778 0.000001 0.592440 Si\n0.000000 0.285938 0.714062 Si\n0.000000 0.714062 0.285938 Si\n0.249143 -0.000000 -0.000000 Si\n0.296222 -0.000002 0.407559 Si\n0.398709 0.499992 0.202642 Ni\n0.101292 0.797358 0.500005 Ni\n0.398709 0.202642 0.499992 Ni\n0.601291 0.500007 0.797358 Ni\n0.101292 0.500005 0.797358 Ni\n0.898708 0.202641 0.499994 Ni\n0.601291 0.797358 0.500007 Ni\n0.898708 0.499994 0.202642 Ni\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ti",
"Si",
"Ni"
],
"chemical_system": "Ni-Si-Ti",
"density": 5.207820621888525,
"density_atomic": 0.07553037011108038,
"volume": 397.19122196647317,
"volume_molar": 7.973138157728351,
"formula_full": "Ti8 Si14 Ni8",
"formula_reduced": "Ti4Si7Ni4",
"formula_anonymous": "A4B4C7",
"energy_above_hull": 3.386093542222222,
"spacegroup": 139
},
{
"id": "jvasp-29479",
"created_at": "2022-09-04T14:38:29.496463Z",
"updated_at": "2022-09-04T14:38:29.496485Z",
"structure_string": "V8 S18 Br8\n1.0\n7.064086 0.000000 -0.000000\n0.000000 10.812747 0.000000\n-0.000000 -0.000000 10.812747\nV S Br\n8 18 8\ndirect\n0.365691 0.887429 0.887429 V\n0.634310 0.387429 0.387429 V\n0.365691 0.612572 0.612572 V\n0.634310 0.112572 0.387429 V\n0.634310 0.387429 0.112572 V\n0.365691 0.612572 0.887429 V\n0.365691 0.887429 0.612572 V\n0.634310 0.112572 0.112572 V\n0.619141 0.560890 0.250000 S\n0.483818 0.250000 0.250000 S\n0.380859 0.439111 0.750000 S\n0.868801 0.467157 0.250000 S\n0.619141 0.939111 0.250000 S\n0.868801 0.250000 0.467157 S\n0.131199 0.532843 0.750000 S\n0.131199 0.967157 0.750000 S\n0.619141 0.250000 0.560890 S\n0.380859 0.060889 0.750000 S\n0.131199 0.750000 0.532843 S\n0.516182 0.750000 0.750000 S\n0.131199 0.750000 0.967157 S\n0.868801 0.250000 0.032843 S\n0.619141 0.250000 0.939111 S\n0.380859 0.750000 0.439111 S\n0.380859 0.750000 0.060889 S\n0.868801 0.032843 0.250000 S\n0.716687 0.555172 0.555172 Br\n0.283313 0.444829 0.055171 Br\n0.716687 0.944829 0.944829 Br\n0.283313 0.055171 0.055171 Br\n0.283313 0.055171 0.444829 Br\n0.716687 0.944829 0.555172 Br\n0.716687 0.555172 0.944829 Br\n0.283313 0.444829 0.444829 Br\n",
"nsites": 34,
"nelements": 3,
"elements": [
"V",
"S",
"Br"
],
"chemical_system": "Br-S-V",
"density": 3.2650468068946545,
"density_atomic": 0.04116715518245851,
"volume": 825.9011303867685,
"volume_molar": 14.628508414800685,
"formula_full": "V8 S18 Br8",
"formula_reduced": "V4S9Br4",
"formula_anonymous": "A4B4C9",
"energy_above_hull": 2.4703384247058824,
"spacegroup": 129
}
]
}