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{
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{
"id": "jvasp-117302",
"created_at": "2022-09-04T14:38:26.339510Z",
"updated_at": "2022-09-04T14:38:26.339535Z",
"structure_string": "Li4 Mn2 P4 O16\n1.0\n4.618818 0.029829 -1.140928\n-0.860385 7.215592 -3.493020\n0.021478 -0.041446 8.626390\nLi Mn P O\n4 2 4 16\ndirect\n0.117073 0.912924 0.684027 Li\n0.363188 0.589265 0.392446 Li\n0.636813 0.410734 0.607554 Li\n0.882930 0.087076 0.315974 Li\n0.274039 0.762647 0.035693 Mn\n0.725963 0.237353 0.964308 Mn\n0.864142 0.682383 0.237226 P\n0.685142 0.800481 0.805649 P\n0.135859 0.317617 0.762774 P\n0.314859 0.199518 0.194351 P\n0.379825 0.336845 0.387939 O\n0.979012 0.261393 0.568862 O\n0.996387 0.183078 0.819988 O\n0.530629 0.702265 0.211170 O\n0.448554 0.015926 0.177446 O\n0.449715 0.285755 0.095704 O\n0.620177 0.663154 0.612060 O\n0.020990 0.738607 0.431139 O\n0.551447 0.984074 0.822553 O\n0.469370 0.297734 0.788829 O\n0.003616 0.816922 0.180011 O\n0.914887 0.479637 0.121522 O\n0.085115 0.520361 0.878477 O\n0.025088 0.840716 0.876835 O\n0.550286 0.714244 0.904296 O\n0.974915 0.159283 0.123165 O\n",
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{
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"structure_string": "Mn6 P4 O16\n1.0\n0.000000 5.272623 -0.020696\n6.690621 0.000000 0.000000\n0.000000 -4.437952 -8.896605\nMn P O\n6 4 16\ndirect\n0.781979 0.654270 0.874516 Mn\n0.218020 0.345730 0.125484 Mn\n0.781979 0.845730 0.374516 Mn\n0.500000 0.500000 0.500000 Mn\n0.218020 0.154270 0.625484 Mn\n0.500000 0.000000 0.000000 Mn\n0.843645 0.336255 0.305802 P\n0.843644 0.163745 0.805802 P\n0.156355 0.836255 0.194198 P\n0.156355 0.663745 0.694198 P\n0.131192 0.657225 0.089098 O\n0.737309 0.981733 0.863325 O\n0.262691 0.018267 0.136675 O\n0.737309 0.518267 0.363325 O\n0.370180 0.794491 0.359171 O\n0.629819 0.205509 0.640829 O\n0.143399 0.374371 0.315789 O\n0.262691 0.481733 0.636675 O\n0.868807 0.342775 0.910902 O\n0.370180 0.705509 0.859171 O\n0.629820 0.294491 0.140829 O\n0.131192 0.842775 0.589098 O\n0.856601 0.625629 0.684211 O\n0.856601 0.874371 0.184211 O\n0.143399 0.125629 0.815789 O\n0.868807 0.157225 0.410902 O\n",
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"formula_full": "Mn6 P4 O16",
"formula_reduced": "Mn3(PO4)2",
"formula_anonymous": "A2B3C8",
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{
"id": "jvasp-55264",
"created_at": "2022-09-04T14:38:16.371506Z",
"updated_at": "2022-09-04T14:38:16.371542Z",
"structure_string": "Nb4 Zn6 O16\n1.0\n5.269118 -0.005529 -0.017813\n-0.000000 5.688133 -1.765755\n-0.034128 0.010004 10.076867\nNb Zn O\n4 6 16\ndirect\n0.762385 0.277914 0.228382 Nb\n0.237615 0.722085 0.771618 Nb\n0.262385 0.950467 0.228382 Nb\n0.737615 0.049532 0.771618 Nb\n0.763090 0.874410 0.439315 Zn\n0.736910 0.435094 0.560685 Zn\n0.263090 0.564904 0.439315 Zn\n0.236910 0.125588 0.560685 Zn\n0.750000 0.653017 -0.000000 Zn\n0.250000 0.346982 -0.000000 Zn\n0.368203 0.451069 0.613713 O\n0.131797 0.837356 0.386286 O\n0.940267 0.718762 0.641043 O\n0.915152 0.436933 0.116893 O\n0.440267 0.922279 0.641043 O\n0.868203 0.162643 0.613713 O\n0.631797 0.548929 0.386287 O\n0.076546 0.046636 0.863221 O\n0.423454 0.183414 0.136779 O\n0.923454 0.953363 0.136778 O\n0.576546 0.816585 0.863221 O\n0.415152 0.679959 0.116893 O\n0.084848 0.563065 0.883107 O\n0.584848 0.320040 0.883107 O\n0.059733 0.281236 0.358957 O\n0.559733 0.077720 0.358957 O\n",
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{
"id": "jvasp-24310",
"created_at": "2022-09-04T14:38:16.155045Z",
"updated_at": "2022-09-04T14:38:16.155069Z",
"structure_string": "U8 Fe1 S17\n1.0\n7.574025 -0.006622 1.280653\n3.142048 6.891548 1.280653\n-0.014703 -0.009446 10.156955\nU Fe S\n8 1 17\ndirect\n0.202525 0.202524 0.546068 U\n0.179252 0.698853 0.703957 U\n0.316107 0.316107 0.017348 U\n0.797476 0.797476 0.453931 U\n0.820749 0.301147 0.296041 U\n0.683894 0.683893 0.982650 U\n0.301148 0.820749 0.296041 U\n0.698854 0.179251 0.703957 U\n0.000000 0.000000 0.000000 Fe\n0.000000 -0.000000 0.500000 S\n0.434928 0.817411 0.537280 S\n0.521604 0.521602 0.830604 S\n0.681145 0.057466 0.976395 S\n0.056420 0.056419 0.777456 S\n0.318856 0.942535 0.023604 S\n0.943581 0.943581 0.222543 S\n0.565074 0.182589 0.462719 S\n0.182590 0.565073 0.462719 S\n0.942535 0.318856 0.023604 S\n0.216505 0.216504 0.277815 S\n0.817412 0.434927 0.537280 S\n0.783497 0.783496 0.722183 S\n0.057467 0.681144 0.976395 S\n0.478398 0.478397 0.169394 S\n0.298453 0.298452 0.758859 S\n0.701548 0.701548 0.241140 S\n",
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{
"id": "jvasp-40664",
"created_at": "2022-09-04T14:38:05.630810Z",
"updated_at": "2022-09-04T14:38:05.630830Z",
"structure_string": "Li12 V2 O6 F6\n1.0\n5.158023 -0.031206 0.047164\n-1.837336 -6.225697 -0.010762\n-0.272015 0.049941 -7.750969\nLi V O F\n12 2 6 6\ndirect\n0.885588 0.082336 0.342179 Li\n0.760742 0.663339 0.219762 Li\n0.710488 0.172462 0.757913 Li\n0.076471 0.451825 0.142277 Li\n0.397047 0.802029 0.908887 Li\n0.444314 0.322071 0.410466 Li\n0.554537 0.677684 0.600360 Li\n0.612652 0.196898 0.099919 Li\n0.933210 0.546899 0.853283 Li\n0.280334 0.350679 0.763514 Li\n0.326470 0.833199 0.231801 Li\n0.093119 0.912451 0.655109 Li\n0.980039 0.994024 0.011068 V\n0.962489 0.493330 0.511666 V\n0.783218 0.367567 0.294836 O\n0.968863 0.277347 0.941591 O\n0.649768 0.415088 0.643335 O\n0.663721 0.918493 0.136252 O\n0.069377 0.726505 0.051638 O\n0.215437 0.649737 0.691938 O\n0.882352 0.788180 0.449428 F\n0.232445 0.115277 0.233349 F\n0.352885 0.081912 0.858148 F\n0.330499 0.574959 0.351988 F\n0.762350 0.881042 0.778599 F\n0.071559 0.204687 0.560705 F\n",
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"formula_full": "Li12 V2 O6 F6",
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{
"id": "jvasp-35178",
"created_at": "2022-09-04T14:38:06.835873Z",
"updated_at": "2022-09-04T14:38:06.835896Z",
"structure_string": "Na6 Li2 P4 O14\n1.0\n-2.755504 -4.573100 0.000000\n-2.755504 4.573100 0.000000\n0.000000 0.000000 -12.253921\nNa Li P O\n6 2 4 14\ndirect\n0.655875 0.655875 0.000000 Na\n0.344123 0.344123 0.500000 Na\n0.301309 0.955468 0.879883 Na\n0.955468 0.301309 0.120117 Na\n0.698690 0.044531 0.379883 Na\n0.044531 0.698690 0.620117 Na\n0.539597 0.460401 0.750000 Li\n0.460401 0.539597 0.250000 Li\n0.689651 0.024880 0.647859 P\n0.024880 0.689651 0.352141 P\n0.975119 0.310348 0.852141 P\n0.310348 0.975119 0.147859 P\n0.867867 0.216860 0.555325 O\n0.454341 0.091619 0.686998 O\n0.091619 0.454341 0.313002 O\n0.545657 0.908379 0.186998 O\n0.908379 0.545657 0.813001 O\n0.216860 0.867867 0.444675 O\n0.292320 0.416789 0.872210 O\n0.783138 0.132131 0.944675 O\n0.583209 0.707678 0.627790 O\n0.707678 0.583209 0.372210 O\n0.416789 0.292320 0.127790 O\n0.909426 0.090573 0.750000 O\n0.132131 0.783138 0.055325 O\n0.090573 0.909426 0.250000 O\n",
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"formula_full": "Na6 Li2 P4 O14",
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{
"id": "jvasp-55788",
"created_at": "2022-09-04T14:38:16.383247Z",
"updated_at": "2022-09-04T14:38:16.383269Z",
"structure_string": "Na6 Fe2 P2 C2 O14\n1.0\n0.000000 5.150618 -0.011981\n6.581879 0.000000 0.000000\n0.000000 -0.100819 -9.024482\nNa Fe P C O\n6 2 2 2 14\ndirect\n0.751400 0.999926 0.262746 Na\n0.248600 0.000074 0.737254 Na\n0.765768 0.250000 0.917842 Na\n0.234232 0.750000 0.082158 Na\n0.248600 0.499926 0.737254 Na\n0.751400 0.500074 0.262746 Na\n0.779263 0.750000 0.645149 Fe\n0.220737 0.250000 0.354851 Fe\n0.298573 0.750000 0.413063 P\n0.701428 0.250000 0.586937 P\n0.272136 0.250000 0.058953 C\n0.727864 0.750000 0.941047 C\n0.517273 0.750000 0.860956 O\n0.048253 0.250000 0.124755 O\n0.401212 0.250000 0.562060 O\n0.598789 0.750000 0.437940 O\n0.283488 0.250000 0.915796 O\n0.716513 0.750000 0.084203 O\n0.222607 0.561577 0.317329 O\n0.777393 0.061577 0.682671 O\n0.777393 0.438423 0.682671 O\n0.222607 0.938423 0.317329 O\n0.161818 0.750000 0.564203 O\n0.482727 0.250000 0.139043 O\n0.838182 0.250000 0.435797 O\n0.951747 0.750000 0.875244 O\n",
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{
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"created_at": "2022-09-04T14:38:07.197767Z",
"updated_at": "2022-09-04T14:38:07.197791Z",
"structure_string": "Ti1 Mn1 H12 O6 F6\n1.0\n-4.887412 2.821750 3.276923\n-0.000000 -5.643497 3.276923\n4.887413 2.821748 3.276923\nTi Mn H O F\n1 1 12 6 6\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Mn\n0.217369 0.780050 0.723768 H\n0.723768 0.217368 0.780051 H\n0.975820 0.708834 0.647431 H\n0.647431 0.975821 0.708834 H\n0.352568 0.024177 0.291165 H\n0.219948 0.276229 0.782632 H\n0.276230 0.782632 0.219948 H\n0.780050 0.723770 0.217367 H\n0.782629 0.219949 0.276230 H\n0.291165 0.352567 0.024178 H\n0.708832 0.647431 0.975822 H\n0.024178 0.291165 0.352567 H\n0.233883 0.229076 0.921135 O\n0.078864 0.766118 0.770924 O\n0.770924 0.078863 0.766119 O\n0.229075 0.921137 0.233881 O\n0.766118 0.770924 0.078863 O\n0.921136 0.233882 0.229076 O\n0.450495 0.766470 0.621802 F\n0.378197 0.549504 0.233529 F\n0.549504 0.233530 0.378196 F\n0.766470 0.621802 0.450494 F\n0.233529 0.378196 0.549504 F\n0.621802 0.450495 0.766470 F\n",
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{
"id": "jvasp-44526",
"created_at": "2022-09-04T14:38:07.213347Z",
"updated_at": "2022-09-04T14:38:07.213369Z",
"structure_string": "Na6 Cu2 C2 S2 O14\n1.0\n0.000000 5.140472 -0.080951\n6.970256 0.000000 0.000000\n0.000000 0.123372 -8.953337\nNa Cu C S O\n6 2 2 2 14\ndirect\n0.268378 0.750000 0.077762 Na\n0.769933 0.009682 0.259345 Na\n0.769933 0.490319 0.259345 Na\n0.230066 0.509682 0.740655 Na\n0.230066 0.990319 0.740655 Na\n0.731621 0.250000 0.922238 Na\n0.307594 0.250000 0.366610 Cu\n0.692406 0.750000 0.633390 Cu\n0.766724 0.750000 0.939123 C\n0.233275 0.250000 0.060877 C\n0.280548 0.750000 0.403544 S\n0.719451 0.250000 0.596456 S\n0.567804 0.750000 0.850823 O\n0.789985 0.078369 0.684991 O\n0.789985 0.421631 0.684991 O\n0.426678 0.250000 0.578404 O\n0.151574 0.750000 0.553098 O\n0.848425 0.250000 0.446902 O\n0.723399 0.750000 0.083326 O\n0.210014 0.578370 0.315009 O\n0.210014 0.921631 0.315009 O\n0.432195 0.250000 0.149177 O\n-0.000645 0.250000 0.116007 O\n0.000644 0.750000 0.883993 O\n0.573321 0.750000 0.421596 O\n0.276600 0.250000 0.916674 O\n",
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{
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"created_at": "2022-09-04T14:38:15.272724Z",
"updated_at": "2022-09-04T14:38:15.272737Z",
"structure_string": "K8 P4 O14\n1.0\n2.964555 -5.134758 -0.000000\n2.964555 5.134758 0.000000\n-0.000000 0.000000 14.931807\nK P O\n8 4 14\ndirect\n0.333332 0.666666 0.919503 K\n0.666666 0.333332 0.080497 K\n0.666666 0.333332 0.419503 K\n0.333332 0.666666 0.580497 K\n0.000000 0.000000 0.250000 K\n0.000000 0.000000 0.750000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.333332 0.666666 0.358132 P\n0.666666 0.333332 0.641869 P\n0.333332 0.666666 0.141868 P\n0.666666 0.333332 0.858132 P\n0.809768 0.619536 0.613473 O\n0.619536 0.809768 0.386527 O\n0.190231 0.380462 0.386527 O\n0.190230 0.809768 0.386527 O\n0.380462 0.190231 0.613473 O\n0.809768 0.190230 0.613473 O\n0.190230 0.809768 0.113473 O\n0.809768 0.619536 0.886527 O\n0.809768 0.190230 0.886527 O\n0.619536 0.809768 0.113473 O\n0.190231 0.380462 0.113473 O\n0.333332 0.666666 0.250000 O\n0.380462 0.190231 0.886527 O\n0.666666 0.333332 0.750000 O\n",
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{
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"created_at": "2022-09-04T14:38:14.504262Z",
"updated_at": "2022-09-04T14:38:14.504298Z",
"structure_string": "Fe6 Si4 O16\n1.0\n0.000000 5.894960 0.042616\n4.833380 0.000000 0.000000\n0.000000 -0.270679 -10.236935\nFe Si O\n6 4 16\ndirect\n0.266404 0.010385 0.727963 Fe\n0.733596 0.510385 0.772036 Fe\n0.266404 0.489615 0.227963 Fe\n0.733596 0.989615 0.272037 Fe\n-0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.245733 0.937343 0.406702 Si\n0.754267 0.437343 0.093298 Si\n0.245733 0.562657 0.906701 Si\n0.754266 0.062657 0.593298 Si\n0.768480 0.726078 0.599555 O\n0.231520 0.273922 0.400444 O\n0.761723 0.310369 0.944204 O\n0.761723 0.189631 0.444204 O\n0.238277 0.689631 0.055795 O\n0.231520 0.226078 0.900444 O\n0.547745 0.306357 0.178213 O\n0.977611 0.270404 0.164095 O\n0.452255 0.693643 0.821787 O\n0.547745 0.193643 0.678212 O\n0.022389 0.770404 0.335905 O\n0.768480 0.773921 0.099555 O\n0.977611 0.229596 0.664095 O\n0.022389 0.729596 0.835904 O\n0.452255 0.806357 0.321787 O\n0.238277 0.810369 0.555795 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 4.005292321409044,
"density_atomic": 0.08915683085144524,
"volume": 291.62095323152164,
"volume_molar": 6.75454780356,
"formula_full": "Fe6 Si4 O16",
"formula_reduced": "Fe3(SiO4)2",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 3.2385162846153843,
"spacegroup": 14
},
{
"id": "jvasp-40183",
"created_at": "2022-09-04T14:38:16.909107Z",
"updated_at": "2022-09-04T14:38:16.909117Z",
"structure_string": "K4 Cr2 H4 F16\n1.0\n5.263758 0.000077 -0.012906\n0.000410 8.002211 -0.000320\n0.366375 0.000499 8.336375\nK Cr H F\n4 2 4 16\ndirect\n0.570004 0.313258 0.213375 K\n0.430002 0.813264 0.286625 K\n0.569997 0.186737 0.713374 K\n0.429996 0.686743 0.786625 K\n-0.000002 -0.000001 -0.000002 Cr\n-0.000000 0.500001 0.500000 Cr\n0.127356 0.336577 0.947581 H\n0.872645 0.836571 0.552416 H\n0.872647 0.663424 0.052418 H\n0.127353 0.163429 0.447586 H\n0.094328 0.726937 0.535206 F\n0.708556 0.930984 0.911323 F\n0.162425 0.994944 0.802366 F\n0.837578 0.494930 0.697625 F\n0.291447 0.430981 0.588696 F\n0.708152 0.896897 0.561193 F\n0.905670 0.273064 0.464794 F\n0.291442 0.069016 0.088678 F\n0.708553 0.569020 0.411303 F\n0.162424 0.505070 0.302373 F\n0.837580 0.005056 0.197631 F\n0.291835 0.396901 0.938811 F\n0.708164 0.603100 0.061189 F\n0.094335 0.773059 0.035220 F\n0.291847 0.103101 0.438808 F\n0.905663 0.226945 0.964781 F\n",
"nsites": 26,
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"elements": [
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"H",
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],
"chemical_system": "Cr-F-H-K",
"density": 2.687613446252175,
"density_atomic": 0.07403607660285016,
"volume": 351.1801434248216,
"volume_molar": 8.134062522389478,
"formula_full": "K4 Cr2 H4 F16",
"formula_reduced": "K2CrH2F8",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 0.4594973584615382,
"spacegroup": 14
}
]
}