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{
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"structure_string": "K2 Al4 Ni2 P6 H8 O28\n1.0\n6.207349 5.041633 -2.032304\n-6.207349 5.041633 2.032304\n0.014260 0.000000 8.741808\nK Al Ni P H O\n2 4 2 6 8 28\ndirect\n0.863199 0.863199 0.250000 K\n0.136800 0.136800 0.750000 K\n0.404990 0.747780 0.927710 Al\n0.747780 0.404990 0.572290 Al\n0.595010 0.252220 0.072290 Al\n0.252220 0.595010 0.427710 Al\n0.777658 0.777658 0.750000 Ni\n0.222341 0.222341 0.250000 Ni\n0.498268 0.498268 0.250000 P\n0.501731 0.501731 0.750000 P\n0.916096 0.332964 0.324547 P\n0.667035 0.083903 0.824547 P\n0.083903 0.667035 0.675453 P\n0.332964 0.916096 0.175453 P\n0.024596 0.726794 0.999111 H\n0.975403 0.273205 0.000889 H\n0.273205 0.975403 0.499111 H\n0.726794 0.024596 0.500889 H\n0.131813 0.423362 0.953470 H\n0.423362 0.131813 0.546530 H\n0.868186 0.576637 0.046530 H\n0.576637 0.868186 0.453470 H\n0.961029 0.494333 0.656627 O\n0.494333 0.961029 0.843374 O\n0.181318 0.730773 0.533955 O\n0.730773 0.181318 0.966046 O\n0.818682 0.269227 0.466046 O\n0.269227 0.818682 0.033955 O\n0.380391 0.788740 0.336307 O\n0.788740 0.380391 0.163693 O\n0.619608 0.211260 0.663694 O\n0.211260 0.619608 0.836307 O\n0.651196 0.528909 0.388369 O\n0.528909 0.651196 0.111632 O\n0.348804 0.471090 0.611632 O\n-0.001288 0.189611 0.317789 O\n0.325630 0.473872 0.303112 O\n0.473872 0.325630 0.196888 O\n0.674369 0.526128 0.696888 O\n0.526128 0.674369 0.803113 O\n0.101136 0.303551 0.010877 O\n0.303551 0.101136 0.489123 O\n0.898863 0.696448 0.989123 O\n0.696448 0.898863 0.510877 O\n0.189611 -0.001288 0.182211 O\n0.505667 0.038971 0.156627 O\n0.810388 0.001287 0.817790 O\n0.001287 0.810388 0.682211 O\n0.471090 0.348804 0.888369 O\n0.038971 0.505667 0.343374 O\n",
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{
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"updated_at": "2022-09-04T14:36:38.254289Z",
"structure_string": "K2 Na1 Lu1 Cl6\n1.0\n6.382673 0.000000 3.685038\n2.127557 6.017642 3.685038\n-0.000000 -0.000000 7.370075\nK Na Lu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Lu\n0.755147 0.244853 0.244854 Cl\n0.244853 0.244853 0.755148 Cl\n0.244853 0.755147 0.755148 Cl\n0.244853 0.755147 0.244853 Cl\n0.755147 0.244853 0.755148 Cl\n0.755147 0.755147 0.244854 Cl\n",
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{
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"created_at": "2022-09-04T14:35:41.147129Z",
"updated_at": "2022-09-04T14:35:41.147162Z",
"structure_string": "Rb3 Mn2 Cl7\n1.0\n4.717301 0.000000 -0.894793\n-0.169728 4.714247 -0.894793\n0.550048 0.570208 15.781909\nRb Mn Cl\n3 2 7\ndirect\n0.187515 0.187516 0.375032 Rb\n0.812484 0.812485 0.624969 Rb\n0.500000 0.500000 0.000000 Rb\n0.372829 0.372830 0.745659 Mn\n0.627170 0.627171 0.254342 Mn\n0.705470 0.705471 0.410941 Cl\n0.111308 0.611309 0.222616 Cl\n0.388691 0.888692 0.777384 Cl\n0.888691 0.388692 0.777384 Cl\n0.294529 0.294530 0.589059 Cl\n0.000000 0.000000 0.000000 Cl\n0.611308 0.111309 0.222616 Cl\n",
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{
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"updated_at": "2022-09-04T14:37:12.720206Z",
"structure_string": "Na12 Co4 O12\n1.0\n7.413195 0.000000 -0.000000\n-0.000000 7.413195 0.000000\n0.000000 -0.000000 7.413195\nNa Co O\n12 4 12\ndirect\n0.042070 0.042070 0.042070 Na\n0.204582 0.295418 0.704582 Na\n0.228501 0.728501 0.771500 Na\n0.271499 0.271499 0.271499 Na\n0.295418 0.704582 0.204582 Na\n0.457931 0.957931 0.542070 Na\n0.542070 0.457931 0.957931 Na\n0.704582 0.204582 0.295418 Na\n0.728501 0.771500 0.228501 Na\n0.771500 0.228501 0.728501 Na\n0.795419 0.795419 0.795419 Na\n0.957931 0.542070 0.457931 Na\n0.018490 0.518490 0.981511 Co\n0.481510 0.481510 0.481510 Co\n0.518490 0.981511 0.018490 Co\n0.981511 0.018490 0.518490 Co\n0.001235 0.226811 0.400489 O\n0.099512 0.998766 0.726812 O\n0.226811 0.400489 0.001235 O\n0.273189 0.599512 0.501235 O\n0.400489 0.001235 0.226811 O\n0.498765 0.773189 0.900489 O\n0.501235 0.273189 0.599512 O\n0.599512 0.501235 0.273189 O\n0.726812 0.099512 0.998766 O\n0.773189 0.900489 0.498765 O\n0.900489 0.498765 0.773189 O\n0.998766 0.726812 0.099512 O\n",
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{
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"updated_at": "2022-09-04T14:36:20.071127Z",
"structure_string": "Mg8 B8 O20\n1.0\n3.122685 0.000000 0.000000\n0.000000 8.941855 -2.376924\n0.000000 0.011838 12.457528\nMg B O\n8 8 20\ndirect\n0.231391 0.147988 0.645130 Mg\n0.768607 0.852012 0.354870 Mg\n0.268608 0.147988 0.145130 Mg\n0.755250 0.397418 0.562664 Mg\n0.244748 0.602582 0.437336 Mg\n0.744748 0.397417 0.062664 Mg\n0.731391 0.852012 0.854870 Mg\n0.255251 0.602582 0.937336 Mg\n0.689183 0.857300 0.591347 B\n0.336513 0.667609 0.690294 B\n0.663485 0.332391 0.309707 B\n0.836512 0.332391 0.809707 B\n0.810815 0.857300 0.091347 B\n0.310816 0.142699 0.408653 B\n0.189184 0.142699 0.908654 B\n0.163486 0.667609 0.190294 B\n0.571879 0.796979 0.681460 O\n0.231455 0.677260 0.797844 O\n0.752577 0.445282 0.902136 O\n0.753238 0.759268 0.988983 O\n0.247422 0.554718 0.097864 O\n0.928119 0.796979 0.181460 O\n0.747421 0.445282 0.402136 O\n0.246761 0.240732 0.011017 O\n0.768218 0.006822 0.113020 O\n0.428120 0.203020 0.318541 O\n0.253238 0.240732 0.511017 O\n0.231781 0.993178 0.886981 O\n0.252577 0.554718 0.597864 O\n0.731780 0.006822 0.613020 O\n0.071879 0.203020 0.818541 O\n0.768543 0.322740 0.202156 O\n0.268219 0.993178 0.386981 O\n0.731454 0.322740 0.702156 O\n0.268544 0.677260 0.297844 O\n0.746760 0.759267 0.488983 O\n",
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{
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"created_at": "2022-09-04T14:36:16.443940Z",
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"structure_string": "Na2 Si4 Cu2 O11\n1.0\n5.183654 -0.010741 -0.685371\n-1.266495 6.179721 -0.752270\n-0.024380 -0.055703 8.354892\nNa Si Cu O\n2 4 2 11\ndirect\n0.872841 0.352955 0.193250 Na\n0.127158 0.647046 0.806749 Na\n0.408477 0.654653 0.187043 Si\n0.009663 0.134143 0.679848 Si\n0.591522 0.345348 0.812957 Si\n0.299727 0.110590 0.070608 Si\n0.990335 0.865857 0.320152 Cu\n0.700272 0.889411 0.929391 Cu\n0.768562 0.269311 0.672556 O\n0.726989 0.588697 0.896945 O\n0.231437 0.730689 0.327443 O\n0.001178 0.024870 0.183786 O\n0.715511 0.674847 0.279836 O\n0.402324 0.824879 0.053044 O\n0.597674 0.175121 0.946956 O\n0.000000 0.000000 0.500000 O\n0.284487 0.325153 0.720163 O\n-0.001179 0.975130 0.816214 O\n0.273009 0.411303 0.103055 O\n",
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{
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"structure_string": "Ti6 Al2 F30\n1.0\n9.353043 0.164456 0.000000\n-1.461123 5.743841 0.000000\n0.000000 0.000000 9.775560\nTi Al F\n6 2 30\ndirect\n0.166667 0.000000 0.500000 Ti\n0.498239 0.969261 0.444544 Ti\n0.835094 0.030740 0.555456 Ti\n0.166667 0.000000 0.000000 Ti\n0.498239 0.969261 0.055456 Ti\n0.835094 0.030740 0.944544 Ti\n0.894062 0.444176 0.250000 Al\n0.439271 0.555824 0.750000 Al\n0.526589 0.251185 0.120004 F\n0.870339 0.274229 0.098302 F\n0.214081 0.245723 0.387148 F\n0.526589 0.251185 0.379996 F\n0.870339 0.274229 0.401698 F\n0.119253 0.754277 0.612852 F\n0.364220 0.093378 0.918694 F\n0.806744 0.748815 0.620004 F\n0.041196 0.164665 0.896121 F\n0.214081 0.245723 0.112852 F\n0.650168 0.122887 0.915466 F\n0.292138 0.835336 0.103879 F\n0.462994 0.725772 0.598302 F\n0.806744 0.748815 0.879996 F\n0.683165 0.877114 0.415466 F\n0.119253 0.754277 0.887148 F\n0.969113 0.906623 0.418694 F\n0.683165 0.877114 0.084534 F\n0.292138 0.835336 0.396121 F\n0.650168 0.122887 0.584534 F\n0.364220 0.093378 0.581306 F\n0.041196 0.164665 0.603879 F\n0.834792 0.133161 0.750000 F\n0.581546 0.433093 0.750000 F\n0.266545 0.401709 0.750000 F\n0.751788 0.566908 0.250000 F\n0.498541 0.866840 0.250000 F\n0.066789 0.598291 0.250000 F\n0.462994 0.725772 0.901698 F\n0.969113 0.906623 0.081306 F\n",
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{
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"created_at": "2022-09-04T14:36:20.417568Z",
"updated_at": "2022-09-04T14:36:20.417597Z",
"structure_string": "Rb3 Mn2 Cl7\n1.0\n4.717214 0.000000 -0.894776\n-0.169724 4.714160 -0.894776\n0.549961 0.570118 15.781212\nRb Mn Cl\n3 2 7\ndirect\n0.187504 0.187504 0.375009 Rb\n0.812496 0.812496 0.624990 Rb\n0.500000 0.500000 -0.000000 Rb\n0.372835 0.372835 0.745670 Mn\n0.627165 0.627165 0.254330 Mn\n0.705471 0.705471 0.410941 Cl\n0.111298 0.611298 0.222594 Cl\n0.388703 0.888703 0.777405 Cl\n0.888702 0.388703 0.777405 Cl\n0.294529 0.294529 0.589058 Cl\n0.000000 0.000000 0.000000 Cl\n0.611297 0.111298 0.222594 Cl\n",
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{
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"created_at": "2022-09-04T14:36:22.452267Z",
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"structure_string": "Ba1 Na1 Mn1\n1.0\n-0.000000 3.964505 3.964505\n3.964505 0.000000 3.964505\n3.964505 3.964505 -0.000000\nBa Na Mn\n1 1 1\ndirect\n0.749999 0.749999 0.749999 Ba\n0.499999 0.499999 0.499999 Na\n0.000000 0.000000 0.000000 Mn\n",
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{
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"updated_at": "2022-09-04T14:38:32.258055Z",
"structure_string": "Na8 Al6 Ge6 Br2 O24\n1.0\n9.155203 -0.000000 -0.000000\n0.000000 9.155203 -0.000000\n0.000000 0.000000 9.155203\nNa Al Ge Br O\n8 6 6 2 24\ndirect\n0.178685 0.821314 0.821314 Na\n0.321315 0.678685 0.321315 Na\n0.178685 0.178685 0.178685 Na\n0.321315 0.321315 0.678685 Na\n0.678685 0.321315 0.321315 Na\n0.821314 0.821314 0.178685 Na\n0.678685 0.678685 0.678685 Na\n0.821314 0.178685 0.821314 Na\n0.750000 0.000000 0.500000 Al\n0.500000 0.750000 0.000000 Al\n0.500000 0.250000 0.000000 Al\n0.000000 0.500000 0.750000 Al\n0.000000 0.500000 0.250000 Al\n0.250000 0.000000 0.500000 Al\n0.500000 0.000000 0.750000 Ge\n0.000000 0.750000 0.500000 Ge\n0.000000 0.250000 0.500000 Ge\n0.750000 0.500000 0.000000 Ge\n0.500000 0.000000 0.250000 Ge\n0.250000 0.500000 0.000000 Ge\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.000000 Br\n0.573277 0.856081 0.143853 O\n0.356146 0.643918 0.073277 O\n0.073277 0.643853 0.356081 O\n0.143853 0.426723 0.143919 O\n0.856146 0.573277 0.143919 O\n0.073277 0.356146 0.643918 O\n0.926722 0.643853 0.643918 O\n0.356081 0.073277 0.643853 O\n0.856146 0.426723 0.856081 O\n0.426723 0.856081 0.856146 O\n0.143919 0.856146 0.573277 O\n0.143919 0.143853 0.426723 O\n0.643853 0.356081 0.073277 O\n0.926722 0.356146 0.356081 O\n0.143853 0.573277 0.856081 O\n0.426723 0.143919 0.143853 O\n0.356081 0.926722 0.356146 O\n0.643853 0.643918 0.926722 O\n0.356146 0.356081 0.926722 O\n0.643918 0.926722 0.643853 O\n0.856081 0.856146 0.426723 O\n0.573277 0.143919 0.856146 O\n0.643918 0.073277 0.356146 O\n0.856081 0.143853 0.573277 O\n",
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{
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"created_at": "2022-09-04T14:36:17.683225Z",
"updated_at": "2022-09-04T14:36:17.683240Z",
"structure_string": "Na2 Si4 Cu2 O11\n1.0\n5.183364 -0.010439 -0.685863\n-1.265918 6.180063 -0.751710\n-0.025301 -0.055258 8.353931\nNa Si Cu O\n2 4 2 11\ndirect\n0.872860 0.352861 0.193295 Na\n0.127139 0.647138 0.806705 Na\n0.408590 0.654635 0.187102 Si\n0.009537 0.134169 0.679824 Si\n0.591409 0.345364 0.812898 Si\n0.299759 0.110587 0.070616 Si\n0.990462 0.865829 0.320176 Cu\n0.700240 0.889412 0.929384 Cu\n0.768318 0.269246 0.672445 O\n0.726921 0.588699 0.896817 O\n0.231681 0.730754 0.327554 O\n0.001230 0.024801 0.183758 O\n0.715700 0.674787 0.279846 O\n0.402365 0.824840 0.053049 O\n0.597634 0.175158 0.946952 O\n0.000000 0.000000 0.500000 O\n0.284299 0.325213 0.720153 O\n-0.001230 0.975197 0.816242 O\n0.273078 0.411300 0.103184 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Na",
"Si",
"Cu",
"O"
],
"chemical_system": "Cu-Na-O-Si",
"density": 2.868264742145006,
"density_atomic": 0.0711278394309284,
"volume": 267.124661061169,
"volume_molar": 8.466643733566581,
"formula_full": "Na2 Si4 Cu2 O11",
"formula_reduced": "Na2Cu2Si4O11",
"formula_anonymous": "A2B2C4D11",
"energy_above_hull": 2.3215416736842105,
"spacegroup": 1
},
{
"id": "jvasp-106058",
"created_at": "2022-09-04T14:35:59.279980Z",
"updated_at": "2022-09-04T14:35:59.279991Z",
"structure_string": "K1 Rb1 Cl2\n1.0\n5.429317 0.000000 -0.000000\n0.000000 5.429317 0.000000\n0.000000 0.000000 3.838991\nK Rb Cl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 Rb\n0.000000 0.500000 0.500000 Cl\n0.500000 0.000000 0.500000 Cl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"K",
"Rb",
"Cl"
],
"chemical_system": "Cl-K-Rb",
"density": 2.8683119570707634,
"density_atomic": 0.035346995003461924,
"volume": 113.1637922716835,
"volume_molar": 17.037207149886957,
"formula_full": "K1 Rb1 Cl2",
"formula_reduced": "KRbCl2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0111425,
"spacegroup": 123
}
]
}