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{
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"structure_string": "Co1 Sn2 H12 O6 F6\n1.0\n6.146463 -0.023640 2.214333\n0.790788 6.910172 1.626801\n0.174235 0.113491 6.909515\nCo Sn H O F\n1 2 12 6 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.351229 0.371657 0.323850 Sn\n0.648770 0.628342 0.676150 Sn\n0.886227 0.262882 0.253347 H\n0.274412 0.271003 0.899324 H\n0.345516 0.818171 0.092342 H\n0.725587 0.728996 0.100676 H\n0.758116 0.032489 0.745742 H\n0.754829 0.075794 0.370844 H\n0.083335 0.363981 0.800989 H\n0.654483 0.181829 0.907658 H\n0.916664 0.636018 0.199011 H\n0.245170 0.924205 0.629157 H\n0.241883 0.967511 0.254259 H\n0.113772 0.737117 0.746654 H\n0.821586 0.758214 0.171041 O\n0.178413 0.241785 0.828960 O\n0.207569 0.892951 0.166999 O\n0.204279 0.826113 0.764910 O\n0.795720 0.173887 0.235090 O\n0.792430 0.107049 0.833002 O\n0.700393 0.926515 0.595961 F\n0.030047 0.421247 0.287182 F\n0.969952 0.578752 0.712819 F\n0.440894 0.321841 0.006411 F\n0.559105 0.678159 0.993589 F\n0.299606 0.073485 0.404040 F\n",
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{
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"created_at": "2022-09-04T14:35:48.963344Z",
"updated_at": "2022-09-04T14:35:48.963365Z",
"structure_string": "Na2 Ga2 Si4 O12\n1.0\n5.190564 -0.002452 1.190269\n1.353708 6.347134 0.620754\n-0.001952 0.008093 6.519502\nNa Ga Si O\n2 2 4 12\ndirect\n0.250000 0.700015 0.299984 Na\n0.750000 0.299984 0.700015 Na\n0.250000 0.097517 0.902483 Ga\n0.750000 0.902482 0.097517 Ga\n0.733412 0.800091 0.616989 Si\n0.266588 0.199908 0.383010 Si\n0.766588 0.383010 0.199908 Si\n0.233413 0.616989 0.800091 Si\n0.365118 0.032919 0.191398 O\n0.134883 0.808601 0.967081 O\n0.492461 0.342201 0.364051 O\n0.694149 0.618625 0.098854 O\n0.805851 0.901145 0.381374 O\n0.305851 0.381374 0.901145 O\n0.194149 0.098854 0.618625 O\n0.992461 0.364051 0.342201 O\n0.507539 0.657798 0.635948 O\n0.007539 0.635948 0.657798 O\n0.865117 0.191398 0.032919 O\n0.634883 0.967081 0.808601 O\n",
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{
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"created_at": "2022-09-04T14:38:41.151495Z",
"updated_at": "2022-09-04T14:38:41.151517Z",
"structure_string": "Ge2 H2 O2\n1.0\n3.085081 0.000000 0.000000\n0.000000 3.868243 0.000000\n0.000000 0.000000 5.400020\nGe H O\n2 2 2\ndirect\n0.500000 0.000000 0.699620 Ge\n0.000000 0.500000 0.300380 Ge\n0.000000 0.000000 0.869675 H\n0.500000 0.500000 0.130325 H\n0.000000 0.000000 0.420741 O\n0.500000 0.500000 0.579259 O\n",
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{
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"created_at": "2022-09-04T14:36:14.040732Z",
"updated_at": "2022-09-04T14:36:14.040757Z",
"structure_string": "Yb1 Ni2 B2 C1\n1.0\n3.431964 -0.000000 -1.069368\n-0.333205 3.415751 -1.069368\n-0.139607 -0.153889 5.593805\nYb Ni B C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Yb\n0.249998 0.749999 0.500000 Ni\n0.749998 0.250000 0.500000 Ni\n0.354121 0.354122 0.708246 B\n0.645875 0.645877 0.291753 B\n0.499999 0.500000 -0.000001 C\n",
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},
{
"id": "jvasp-23744",
"created_at": "2022-09-04T14:37:44.641561Z",
"updated_at": "2022-09-04T14:37:44.641592Z",
"structure_string": "Co8 P4\n1.0\n3.519199 0.000000 0.000000\n-0.000000 5.545744 0.000000\n0.000000 0.000000 6.604171\nCo P\n8 4\ndirect\n0.750000 0.031415 0.666636 Co\n0.250000 0.968584 0.333364 Co\n0.750000 0.531415 0.833364 Co\n0.250000 0.468585 0.166636 Co\n0.250000 0.356359 0.566317 Co\n0.750000 0.643640 0.433683 Co\n0.250000 0.856359 0.933683 Co\n0.750000 0.143640 0.066317 Co\n0.250000 0.749061 0.620176 P\n0.750000 0.250939 0.379824 P\n0.250000 0.249061 0.879824 P\n0.750000 0.750938 0.120176 P\n",
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},
{
"id": "jvasp-118501",
"created_at": "2022-09-04T14:38:34.211642Z",
"updated_at": "2022-09-04T14:38:34.211676Z",
"structure_string": "H2 S1\n1.0\n3.770616 0.209849 -0.301589\n0.118747 -2.373086 -0.163781\n1.140109 -2.072196 -3.820759\nH S\n2 1\ndirect\n0.586119 0.773487 0.480883 H\n0.377772 0.565649 0.689029 H\n0.981931 0.169624 0.084895 S\n",
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{
"id": "jvasp-114245",
"created_at": "2022-09-04T14:38:40.998518Z",
"updated_at": "2022-09-04T14:38:40.998547Z",
"structure_string": "Ga1 Cu1 O2\n1.0\n1.476838 0.852653 5.687220\n-1.476838 0.852653 5.687220\n-0.000000 -1.705306 5.687220\nGa Cu O\n1 1 2\ndirect\n0.997318 0.997318 0.997324 Ga\n0.159577 0.159577 0.159578 Cu\n0.271981 0.271981 0.271983 O\n0.730121 0.730121 0.730125 O\n",
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{
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"created_at": "2022-09-04T14:35:48.944299Z",
"updated_at": "2022-09-04T14:35:48.944315Z",
"structure_string": "Li8 Zr4 F24\n1.0\n4.921140 0.000000 0.000000\n0.000000 7.174579 -2.173578\n0.000000 -0.017975 10.959207\nLi Zr F\n8 4 24\ndirect\n0.467528 0.960632 0.338333 Li\n0.532472 0.039368 0.661667 Li\n0.032472 0.960632 0.838333 Li\n0.001065 0.591010 0.193856 Li\n0.501065 0.408990 0.306144 Li\n0.998935 0.408989 0.806144 Li\n0.498935 0.591010 0.693856 Li\n0.967528 0.039368 0.161667 Li\n0.489058 0.745533 0.998474 Zr\n0.989058 0.254466 0.501526 Zr\n0.510942 0.254467 0.001526 Zr\n0.010942 0.745533 0.498474 Zr\n0.137505 0.102314 0.323736 F\n0.814204 0.545078 0.574552 F\n0.314204 0.454921 0.925448 F\n0.185796 0.454921 0.425448 F\n0.256562 0.751064 0.845226 F\n0.756562 0.248935 0.654774 F\n0.743438 0.248936 0.154774 F\n0.243438 0.751064 0.345226 F\n0.139495 0.751321 0.098594 F\n0.637505 0.897686 0.176264 F\n0.639495 0.248679 0.401406 F\n0.360505 0.751321 0.598594 F\n0.731487 0.601474 0.845532 F\n0.231487 0.398525 0.654468 F\n0.685796 0.545079 0.074552 F\n0.768513 0.601475 0.345532 F\n0.729460 0.955405 0.956151 F\n0.229460 0.044594 0.543850 F\n0.270540 0.044595 0.043849 F\n0.770540 0.955405 0.456150 F\n0.862495 0.897685 0.676264 F\n0.362495 0.102314 0.823736 F\n0.860505 0.248679 0.901406 F\n0.268513 0.398525 0.154468 F\n",
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{
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"created_at": "2022-09-04T14:38:11.837587Z",
"updated_at": "2022-09-04T14:38:11.837604Z",
"structure_string": "Li1 Fe3 O3 F4\n1.0\n4.030445 2.326979 2.100034\n-4.030445 2.326979 2.100034\n-0.000000 -4.653958 2.100034\nLi Fe O F\n1 3 3 4\ndirect\n0.926377 0.926377 0.926377 Li\n0.172638 0.529746 0.529746 Fe\n0.529745 0.529745 0.172638 Fe\n0.529746 0.172638 0.529746 Fe\n0.397955 0.767810 0.397955 O\n0.397955 0.397955 0.767810 O\n0.767810 0.397955 0.397955 O\n0.203320 0.828649 0.828649 F\n0.230078 0.230078 0.230078 F\n0.828649 0.828649 0.203320 F\n0.828649 0.203320 0.828649 F\n",
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"created_at": "2022-09-04T14:36:20.035257Z",
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"structure_string": "Li8 Ca12 Be12 Si12 O48 F8\n1.0\n10.536033 0.000000 -3.725050\n-5.268017 9.124473 -3.725050\n0.000000 0.000000 11.175151\nLi Ca Be Si O F\n8 12 12 12 48 8\ndirect\n0.500000 -0.000000 0.039776 Li\n0.039775 0.500000 -0.000000 Li\n-0.000000 0.039776 0.500000 Li\n-0.000000 0.543322 0.500000 Li\n0.543322 0.500000 -0.000000 Li\n0.956677 0.956677 0.956677 Li\n0.460224 0.460224 0.460224 Li\n0.500000 -0.000000 0.543322 Li\n0.336125 0.086125 0.250000 Ca\n0.413875 0.750000 0.163875 Ca\n0.086125 0.250000 0.336125 Ca\n0.656227 0.250000 0.906227 Ca\n0.843772 0.750000 0.593772 Ca\n0.906227 0.656227 0.250000 Ca\n0.163875 0.413875 0.750000 Ca\n0.749999 0.593772 0.843772 Ca\n0.249999 0.906227 0.656227 Ca\n0.593772 0.843772 0.750000 Ca\n0.750000 0.163875 0.413875 Ca\n0.250000 0.336125 0.086125 Ca\n0.459641 0.235791 0.035286 Be\n0.264208 0.723850 0.799495 Be\n0.075644 0.776149 0.040358 Be\n0.799495 0.264209 0.723850 Be\n0.235791 0.035286 0.459641 Be\n0.464713 0.700505 0.424355 Be\n0.035286 0.459641 0.235791 Be\n0.040359 0.075645 0.776150 Be\n0.776149 0.040359 0.075645 Be\n0.723850 0.799495 0.264209 Be\n0.424355 0.464714 0.700505 Be\n0.700505 0.424355 0.464714 Be\n0.531460 0.734708 0.955946 Si\n0.544053 0.278761 0.575513 Si\n0.221238 0.765292 0.296752 Si\n0.924486 0.203248 0.968540 Si\n0.296752 0.221239 0.765292 Si\n0.955946 0.531460 0.734708 Si\n0.968539 0.924486 0.203247 Si\n0.575513 0.544053 0.278761 Si\n0.278761 0.575513 0.544053 Si\n0.203247 0.968540 0.924486 Si\n0.734707 0.955946 0.531460 Si\n0.765292 0.296752 0.221239 Si\n0.595299 0.206936 0.088854 O\n0.859953 0.409554 0.182365 O\n0.273298 0.449073 0.590429 O\n0.591122 0.707743 0.094291 O\n0.409554 0.182366 0.859953 O\n0.411145 0.618082 0.506445 O\n0.888363 0.881918 0.293064 O\n0.088854 0.595299 0.206936 O\n0.772811 0.090446 0.950399 O\n0.496832 0.405709 0.113452 O\n0.618082 0.506445 0.411146 O\n0.175775 0.226702 0.817131 O\n0.449073 0.590429 0.273298 O\n0.881918 0.293064 0.888363 O\n0.324225 0.141356 0.050926 O\n0.094291 0.591123 0.707743 O\n0.317634 0.727188 0.677588 O\n0.640046 0.822412 0.549601 O\n0.226701 0.817131 0.175775 O\n0.908877 0.003168 0.116620 O\n0.293063 0.888363 0.881918 O\n0.707743 0.094291 0.591123 O\n0.003168 0.116620 0.908877 O\n0.383379 0.386548 0.792257 O\n0.182365 0.859953 0.409554 O\n0.506445 0.411146 0.618082 O\n0.549600 0.640046 0.822412 O\n0.727188 0.677588 0.317634 O\n0.909570 0.358644 0.682869 O\n0.677588 0.317634 0.727188 O\n0.950399 0.772811 0.090445 O\n0.682868 0.909570 0.358644 O\n0.386547 0.792257 0.383379 O\n0.904700 0.993555 0.611636 O\n0.141356 0.050926 0.324225 O\n0.792257 0.383380 0.386548 O\n0.611636 0.904700 0.993554 O\n0.822412 0.549601 0.640046 O\n0.090445 0.950399 0.772811 O\n0.817131 0.175775 0.226702 O\n0.050926 0.324225 0.141356 O\n0.206936 0.088854 0.595299 O\n0.993554 0.611637 0.904700 O\n0.116620 0.908877 0.003168 O\n0.113452 0.496832 0.405709 O\n0.405709 0.113452 0.496832 O\n0.358644 0.682869 0.909570 O\n0.590429 0.273298 0.449073 O\n0.500000 -0.000000 0.209132 F\n-0.000000 0.709169 0.500000 F\n0.709169 0.500000 -0.000000 F\n0.500000 -0.000000 0.709169 F\n-0.000000 0.209132 0.500000 F\n0.209132 0.500000 -0.000000 F\n0.290868 0.290868 0.290868 F\n0.790830 0.790830 0.790830 F\n",
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"nelements": 6,
"elements": [
"Li",
"Ca",
"Be",
"Si",
"O",
"F"
],
"chemical_system": "Be-Ca-F-Li-O-Si",
"density": 2.9391971807863135,
"density_atomic": 0.09308113864463692,
"volume": 1074.3315075009746,
"volume_molar": 6.469775561073864,
"formula_full": "Li8 Ca12 Be12 Si12 O48 F8",
"formula_reduced": "Li2Ca3Be3Si3(O6F)2",
"formula_anonymous": "A2B2C3D3E3F12",
"energy_above_hull": 2.1008739169999995,
"spacegroup": 199
}
]
}