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{
"id": "jvasp-50078",
"created_at": "2022-09-04T14:36:45.799458Z",
"updated_at": "2022-09-04T14:36:45.799477Z",
"structure_string": "Li2 Cu2 P2 O8\n1.0\n4.897172 -0.071606 -0.000000\n1.803202 4.553666 -0.000000\n0.000000 0.000000 6.190348\nLi Cu P O\n2 2 2 8\ndirect\n0.327105 0.327106 0.750000 Li\n0.672894 0.672894 0.250000 Li\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.349257 0.349257 0.250000 P\n0.650742 0.650743 0.750000 P\n0.242236 0.242237 0.044014 O\n0.242236 0.242237 0.455986 O\n0.245181 0.691658 0.250000 O\n0.308342 0.754819 0.750000 O\n0.691657 0.245181 0.250000 O\n0.754818 0.308342 0.750000 O\n0.757763 0.757763 0.955987 O\n0.757763 0.757763 0.544014 O\n",
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{
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"structure_string": "Al4 B4 Pb4 O16\n1.0\n5.798416 -0.000000 0.000000\n0.000000 6.857548 0.000000\n0.000000 0.000000 8.231830\nAl B Pb O\n4 4 4 16\ndirect\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.750001 0.728015 0.242709 B\n0.750001 0.228015 0.257291 B\n0.250000 0.771986 0.742709 B\n0.250000 0.271985 0.757291 B\n0.750001 0.451567 0.859880 Pb\n0.750001 0.951567 0.640120 Pb\n0.250000 0.548434 0.140120 Pb\n0.250000 0.048433 0.359880 Pb\n0.750001 0.829555 0.097019 O\n0.543926 0.674604 0.316023 O\n0.750001 0.603764 0.607207 O\n0.250000 0.670446 0.597019 O\n0.043925 0.825397 0.816023 O\n0.543926 0.174603 0.183977 O\n0.250000 0.170446 0.902981 O\n0.956075 0.674604 0.316023 O\n0.250000 0.896236 0.107207 O\n0.043925 0.325397 0.683977 O\n0.750001 0.103764 0.892793 O\n0.456075 0.325397 0.683977 O\n0.250000 0.396236 0.392793 O\n0.956075 0.174603 0.183977 O\n0.750001 0.329554 0.402981 O\n0.456075 0.825397 0.816023 O\n",
"nsites": 28,
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"formula_full": "Al4 B4 Pb4 O16",
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"spacegroup": 62
},
{
"id": "jvasp-86029",
"created_at": "2022-09-04T14:38:11.988557Z",
"updated_at": "2022-09-04T14:38:11.988580Z",
"structure_string": "Na2 Ca2 V2 O8\n1.0\n5.528233 0.017025 -0.000000\n-2.348746 5.004502 0.000000\n-0.000000 0.000000 7.130291\nNa Ca V O\n2 2 2 8\ndirect\n0.499999 0.499999 0.000000 Na\n0.499999 0.499999 0.500000 Na\n0.819206 0.180792 0.250000 Ca\n0.180792 0.819207 0.750000 Ca\n0.144891 0.855108 0.250000 V\n0.855107 0.144891 0.750000 V\n0.258839 0.199850 0.250000 O\n0.252518 0.747481 0.053675 O\n0.800149 0.741160 0.250000 O\n0.747480 0.252518 0.553675 O\n0.199849 0.258839 0.750000 O\n0.252518 0.747481 0.446325 O\n0.747480 0.252518 0.946325 O\n0.741159 0.800149 0.750000 O\n",
"nsites": 14,
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],
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},
{
"id": "jvasp-55182",
"created_at": "2022-09-04T14:37:53.010182Z",
"updated_at": "2022-09-04T14:37:53.010213Z",
"structure_string": "Na4 Cu4 P4 O16\n1.0\n4.822789 0.000000 0.000000\n0.000000 7.162010 0.000000\n0.000000 0.000000 9.757818\nNa Cu P O\n4 4 4 16\ndirect\n0.987213 0.726945 0.811078 Na\n0.512787 0.273055 0.311078 Na\n0.012787 0.226945 0.688922 Na\n0.487213 0.773055 0.188922 Na\n0.494072 0.438582 0.955279 Cu\n-0.005928 0.061418 0.044721 Cu\n0.505928 0.938582 0.544721 Cu\n0.005928 0.561418 0.455279 Cu\n0.432950 0.022108 0.866866 P\n0.567050 0.522108 0.633135 P\n0.932950 0.477892 0.133135 P\n0.067050 0.977892 0.366865 P\n0.707304 0.388334 0.527423 O\n0.701289 0.718392 0.604891 O\n0.329346 0.960845 0.723250 O\n0.170654 0.039155 0.223250 O\n0.247921 0.520104 0.624451 O\n0.252079 0.479896 0.124451 O\n0.201289 0.781608 0.395109 O\n0.747921 0.979896 0.375549 O\n0.670654 0.460845 0.776750 O\n0.207304 0.111666 0.472577 O\n0.792696 0.611666 0.027423 O\n0.752079 0.020104 0.875549 O\n0.798712 0.281608 0.104891 O\n0.829346 0.539155 0.276750 O\n0.298711 0.218392 0.895109 O\n0.292696 0.888334 0.972577 O\n",
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"formula_full": "Na4 Cu4 P4 O16",
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},
{
"id": "jvasp-119348",
"created_at": "2022-09-04T14:38:31.147495Z",
"updated_at": "2022-09-04T14:38:31.147525Z",
"structure_string": "Li2 Co2 Ni2 O8\n1.0\n4.913067 -0.007566 -2.829625\n-1.636060 4.638568 -2.819939\n-0.016893 0.007566 5.669631\nLi Co Ni O\n2 2 2 8\ndirect\n0.128882 0.878882 0.250000 Li\n0.871119 0.121118 0.750000 Li\n0.000000 0.500001 0.500000 Co\n0.500000 0.500000 -0.000001 Co\n0.500001 0.500000 0.500000 Ni\n0.500000 -0.000000 -0.000001 Ni\n0.263517 0.292335 0.528818 O\n0.263309 0.736502 0.526807 O\n0.709695 0.736502 0.973193 O\n0.263518 0.734701 0.971182 O\n0.736484 0.265300 0.028817 O\n0.736693 0.263499 0.473193 O\n0.290307 0.263499 0.026806 O\n0.736484 0.707665 0.471182 O\n",
"nsites": 14,
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"density": 4.852458515929358,
"density_atomic": 0.10847989077496568,
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},
{
"id": "jvasp-47472",
"created_at": "2022-09-04T14:36:58.893613Z",
"updated_at": "2022-09-04T14:36:58.893641Z",
"structure_string": "Li2 Cr2 P2 O8\n1.0\n2.768720 4.040787 0.000000\n-2.768720 4.040787 0.000000\n0.000000 -0.000000 6.408696\nLi Cr P O\n2 2 2 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.207950 0.207950 0.250000 Cr\n0.792051 0.792051 0.750000 Cr\n0.144603 0.144603 0.750000 P\n0.855397 0.855397 0.250000 P\n0.196866 0.740894 0.250000 O\n0.259107 0.803134 0.750000 O\n0.743704 0.743704 0.054623 O\n0.256297 0.256297 0.554624 O\n0.256297 0.256297 0.945377 O\n0.743704 0.743704 0.445377 O\n0.740894 0.196866 0.250000 O\n0.803134 0.259107 0.750000 O\n",
"nsites": 14,
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"density_atomic": 0.09763001876250843,
"volume": 143.3985179707477,
"volume_molar": 6.168328999965944,
"formula_full": "Li2 Cr2 P2 O8",
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},
{
"id": "jvasp-119317",
"created_at": "2022-09-04T14:38:30.380448Z",
"updated_at": "2022-09-04T14:38:30.380468Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n4.996268 0.001709 0.645610\n2.468875 4.325279 0.703748\n0.560952 0.526935 8.490599\nLi Co Si O\n2 2 2 8\ndirect\n0.930815 0.079849 0.118511 Li\n0.097886 0.041957 0.632118 Li\n0.616955 0.680387 0.144261 Co\n0.401530 0.339704 0.638787 Co\n0.728653 0.645779 0.776450 Si\n0.255486 0.331321 0.277648 Si\n0.409911 -0.017762 0.778710 O\n0.022520 0.697098 0.682621 O\n0.798003 0.479137 0.963515 O\n0.242538 0.668183 0.198490 O\n0.705043 0.409542 0.679738 O\n0.334752 0.223164 0.465929 O\n0.920953 0.352235 0.272844 O\n0.534965 0.069101 0.169201 O\n",
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"volume": 180.86955091035168,
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"formula_full": "Li2 Co2 Si2 O8",
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"spacegroup": 1
},
{
"id": "jvasp-120555",
"created_at": "2022-09-04T14:38:45.591550Z",
"updated_at": "2022-09-04T14:38:45.591577Z",
"structure_string": "Ti4 Cr4 Cu4 S16\n1.0\n5.862843 -0.000000 0.000000\n0.000000 6.826013 0.000000\n0.000000 -0.000000 12.325099\nTi Cr Cu S\n4 4 4 16\ndirect\n0.500000 0.250000 0.250000 Ti\n0.500000 0.750000 0.750000 Ti\n0.500000 0.750000 0.250000 Ti\n0.500000 0.250000 0.750000 Ti\n0.998150 0.000000 0.247059 Cr\n0.998150 0.000000 0.752941 Cr\n0.001849 0.500000 0.252941 Cr\n0.001849 0.500000 0.747059 Cr\n0.967038 0.500000 -0.000000 Cu\n0.032961 0.000000 0.500000 Cu\n0.639895 0.500000 0.500000 Cu\n0.360105 0.000000 -0.000000 Cu\n0.327198 0.000000 0.636366 S\n0.327198 0.000000 0.363634 S\n0.334967 0.500000 0.635320 S\n0.334967 0.500000 0.364680 S\n0.665032 0.000000 0.864680 S\n0.665032 0.000000 0.135320 S\n0.838921 0.252568 0.634437 S\n0.838921 0.747431 0.634437 S\n0.161079 0.752568 0.865563 S\n0.161079 0.247431 0.134437 S\n0.161079 0.247431 0.865563 S\n0.161079 0.752568 0.134437 S\n0.672802 0.500000 0.136366 S\n0.838921 0.252568 0.365563 S\n0.838921 0.747431 0.365563 S\n0.672802 0.500000 0.863634 S\n",
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"formula_full": "Ti4 Cr4 Cu4 S16",
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{
"id": "jvasp-32680",
"created_at": "2022-09-04T14:37:05.145751Z",
"updated_at": "2022-09-04T14:37:05.145771Z",
"structure_string": "Al4 Bi4 S4 Cl16\n1.0\n9.560944 -0.033282 -3.033233\n-5.129625 8.068440 -3.033231\n0.018356 0.033281 10.030544\nAl Bi S Cl\n4 4 4 16\ndirect\n0.976332 0.709229 0.124804 Al\n0.290771 0.415576 0.267104 Al\n0.584424 0.851528 0.875196 Al\n0.148472 0.023668 0.732896 Al\n0.932576 0.213301 0.406662 Bi\n0.474086 0.067424 0.280723 Bi\n0.806636 0.525914 0.593338 Bi\n0.786699 0.193363 0.719277 Bi\n0.566484 0.263615 0.585759 S\n0.677855 0.980726 0.414241 S\n0.019274 0.433515 0.697129 S\n0.736384 0.322145 0.302871 S\n0.589622 0.634055 0.777425 Cl\n0.085625 0.775398 0.582447 Cl\n0.187803 0.410378 0.044432 Cl\n0.365945 0.143371 0.955567 Cl\n0.192952 0.503179 0.417553 Cl\n0.496821 0.914375 0.689773 Cl\n0.920841 0.969098 0.744378 Cl\n0.224601 0.807048 0.310227 Cl\n0.224721 0.176464 0.255622 Cl\n0.196188 0.179780 0.621757 Cl\n0.558022 0.574432 0.378242 Cl\n0.030902 0.775279 0.951743 Cl\n0.820219 0.441977 0.016408 Cl\n0.425568 0.803812 0.983592 Cl\n0.823536 0.079159 0.048257 Cl\n0.856629 0.812197 0.222574 Cl\n",
"nsites": 28,
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],
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"density_atomic": 0.03617585633240647,
"volume": 773.9968818628212,
"volume_molar": 16.64685060849643,
"formula_full": "Al4 Bi4 S4 Cl16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 82
},
{
"id": "jvasp-120745",
"created_at": "2022-09-04T14:38:49.124522Z",
"updated_at": "2022-09-04T14:38:49.124548Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n5.046477 -0.000201 -0.000105\n0.000269 8.115140 -2.609497\n0.000182 -0.006872 8.329274\nLi Co P O\n4 4 4 16\ndirect\n0.827841 0.986556 0.108771 Li\n0.172160 0.986556 0.608772 Li\n0.321691 0.497325 0.251024 Li\n0.678309 0.497326 0.751023 Li\n0.326885 0.247001 0.486482 Co\n0.176865 0.741581 0.847164 Co\n0.673114 0.247001 0.986482 Co\n0.823136 0.741581 0.347163 Co\n0.183591 0.369217 0.862967 P\n0.816408 0.369216 0.362966 P\n0.681994 0.864594 0.729114 P\n0.318007 0.864595 0.229115 P\n0.881168 0.394953 0.894354 O\n0.118831 0.394952 0.394354 O\n0.305179 0.519871 0.821328 O\n0.694821 0.519871 0.321327 O\n0.244893 0.216068 0.709844 O\n0.755107 0.216068 0.209844 O\n0.807457 0.710267 0.761814 O\n0.815063 0.897748 0.574812 O\n0.380443 0.836268 0.696325 O\n0.619559 0.836269 0.196325 O\n0.682761 0.345302 0.521792 O\n0.317238 0.345301 0.021793 O\n0.260462 0.012052 0.387994 O\n0.184938 0.897749 0.074813 O\n0.192545 0.710266 0.261815 O\n0.739538 0.012052 0.887993 O\n",
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"density_atomic": 0.08210730551303425,
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"volume_molar": 7.334476174040332,
"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
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"spacegroup": 7
},
{
"id": "jvasp-47766",
"created_at": "2022-09-04T14:38:07.012313Z",
"updated_at": "2022-09-04T14:38:07.012337Z",
"structure_string": "Li4 Cr4 Si4 O16\n1.0\n5.655344 0.000000 -0.000000\n0.000000 5.655344 0.000000\n-0.000000 0.000000 7.984505\nLi Cr Si O\n4 4 4 16\ndirect\n0.000000 0.221540 0.000000 Li\n0.000000 0.778459 0.500000 Li\n0.221540 0.000000 0.250000 Li\n0.778459 0.000000 0.750000 Li\n0.234763 0.500000 0.250000 Cr\n0.500000 0.234763 0.000000 Cr\n0.500000 0.765237 0.500000 Cr\n0.765237 0.500000 0.750000 Cr\n0.745088 0.745088 0.125000 Si\n0.745088 0.254911 0.375000 Si\n0.254911 0.745088 0.875001 Si\n0.254911 0.254911 0.625000 Si\n0.739681 0.987198 0.010343 O\n0.739681 0.012802 0.489657 O\n0.739933 0.503332 0.999575 O\n0.739933 0.496667 0.500426 O\n0.496667 0.739933 0.749575 O\n0.496667 0.260066 0.750426 O\n0.503332 0.739933 0.250426 O\n0.987198 0.739681 0.239657 O\n0.260066 0.503332 0.000425 O\n0.260066 0.496667 0.499575 O\n0.260319 0.012802 0.510343 O\n0.260319 0.987198 0.989658 O\n0.012802 0.260319 0.739658 O\n0.987198 0.260319 0.260343 O\n0.503332 0.260066 0.249575 O\n0.012802 0.739681 0.760343 O\n",
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],
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"density": 3.9280596891798143,
"density_atomic": 0.10964579479479054,
"volume": 255.36775078701265,
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"formula_full": "Li4 Cr4 Si4 O16",
"formula_reduced": "LiCrSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 95
},
{
"id": "jvasp-62306",
"created_at": "2022-09-04T14:36:12.981403Z",
"updated_at": "2022-09-04T14:36:12.981434Z",
"structure_string": "Li4 Ni4 As4 O16\n1.0\n4.897640 -0.000000 0.000000\n0.000000 5.920657 0.000000\n0.000000 0.000000 10.327011\nLi Ni As O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.993660 0.750000 0.729239 Ni\n0.493660 0.250000 0.770761 Ni\n0.006340 0.250000 0.270761 Ni\n0.506340 0.750000 0.229239 Ni\n0.062219 0.750000 0.406578 As\n0.562219 0.250000 0.093422 As\n0.937781 0.250000 0.593422 As\n0.437781 0.750000 0.906578 As\n0.228383 0.975619 0.330683 O\n0.728383 0.024381 0.169317 O\n0.228383 0.524381 0.330683 O\n0.728383 0.475619 0.169317 O\n0.771617 0.024381 0.669317 O\n0.271617 0.975619 0.830683 O\n0.292870 0.750000 0.059382 O\n0.286720 0.250000 0.594324 O\n0.707130 0.250000 0.940618 O\n0.207130 0.750000 0.559382 O\n0.713280 0.750000 0.405676 O\n0.213280 0.250000 0.094324 O\n0.271617 0.524381 0.830683 O\n0.786720 0.750000 0.905676 O\n0.792870 0.250000 0.440618 O\n0.771617 0.475619 0.669317 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ni",
"As",
"O"
],
"chemical_system": "As-Li-Ni-O",
"density": 4.53716752759194,
"density_atomic": 0.09350323366888472,
"volume": 299.454884086192,
"volume_molar": 6.440569511559044,
"formula_full": "Li4 Ni4 As4 O16",
"formula_reduced": "LiNiAsO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.029852592857143,
"spacegroup": 62
}
]
}