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{
"id": "jvasp-44586",
"created_at": "2022-09-04T14:38:31.944730Z",
"updated_at": "2022-09-04T14:38:31.944752Z",
"structure_string": "Mn6 Co2 O16\n1.0\n2.830596 -4.902735 -0.000000\n2.830596 4.902735 -0.000000\n-0.000000 0.000000 8.583294\nMn Co O\n6 2 16\ndirect\n0.167204 0.334407 0.208870 Mn\n0.665594 0.832798 0.208870 Mn\n0.167204 0.832798 0.208870 Mn\n0.832798 0.167204 0.708870 Mn\n0.334407 0.167204 0.708870 Mn\n0.832798 0.665594 0.708870 Mn\n0.333334 0.666668 0.486816 Co\n0.666668 0.333334 0.986816 Co\n0.337143 0.168572 0.101205 O\n0.666668 0.333334 0.594880 O\n0.955792 0.477896 0.841759 O\n0.522105 0.044209 0.841759 O\n0.168572 0.831430 0.601205 O\n0.831430 0.168572 0.101205 O\n0.477896 0.955792 0.341760 O\n0.000000 0.000000 0.320648 O\n0.662858 0.831430 0.601205 O\n0.000000 0.000000 0.820647 O\n0.522105 0.477896 0.841759 O\n0.333334 0.666668 0.094880 O\n0.477896 0.522105 0.341760 O\n0.168572 0.337143 0.601205 O\n0.044209 0.522105 0.341760 O\n0.831430 0.662858 0.101205 O\n",
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{
"id": "jvasp-118994",
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"updated_at": "2022-09-04T14:38:31.964294Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n6.186579 -0.036668 4.261594\n5.548645 2.736355 4.261594\n-0.033786 -0.007773 11.535178\nLi Mn Co O\n7 2 3 12\ndirect\n0.668697 0.668701 0.741755 Li\n0.000305 0.000306 0.257582 Li\n0.349408 0.349411 0.732878 Li\n0.651819 0.651821 0.274194 Li\n0.005342 0.005344 0.733558 Li\n0.326641 0.326642 0.257596 Li\n0.002136 0.002137 0.504135 Li\n-0.000493 -0.000493 0.000204 Mn\n0.339641 0.339643 0.496248 Mn\n0.332751 0.332754 0.999583 Co\n0.662917 0.662919 0.501242 Co\n0.666334 0.666335 0.000481 Co\n0.174047 0.174049 0.609149 O\n0.495025 0.495029 0.889878 O\n0.827424 0.827427 0.388903 O\n0.158653 0.158655 0.891098 O\n0.488714 0.488716 0.379058 O\n0.823968 0.823972 0.894725 O\n0.167154 0.167155 0.387684 O\n0.831574 0.831577 0.613186 O\n0.174896 0.174896 0.105526 O\n0.508992 0.508995 0.620917 O\n0.840242 0.840244 0.109167 O\n0.503788 0.503789 0.111253 O\n",
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"volume": 198.0426140921837,
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"formula_full": "Li7 Mn2 Co3 O12",
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},
{
"id": "jvasp-54909",
"created_at": "2022-09-04T14:38:36.817780Z",
"updated_at": "2022-09-04T14:38:36.817804Z",
"structure_string": "Dy16 In4 Rh4\n1.0\n8.300005 -0.000000 4.792010\n2.766669 7.825319 4.792010\n0.000000 0.000000 9.584020\nDy In Rh\n16 4 4\ndirect\n0.810370 0.810370 0.189630 Dy\n0.950339 0.349888 0.349887 Dy\n0.810370 0.189630 0.810369 Dy\n0.189630 0.189630 0.810370 Dy\n0.349888 0.349888 0.349887 Dy\n0.937763 0.937763 0.562237 Dy\n0.937763 0.562237 0.562237 Dy\n0.562237 0.562237 0.937763 Dy\n0.562238 0.937763 0.562237 Dy\n0.349888 0.950338 0.349887 Dy\n0.937763 0.562237 0.937763 Dy\n0.349888 0.349888 0.950338 Dy\n0.562238 0.937763 0.937763 Dy\n0.189631 0.810370 0.189630 Dy\n0.810370 0.189630 0.189630 Dy\n0.189631 0.810370 0.810370 Dy\n0.583308 0.583308 0.250075 In\n0.250076 0.583308 0.583308 In\n0.583308 0.583308 0.583308 In\n0.583308 0.250076 0.583308 In\n0.142403 0.142403 0.572791 Rh\n0.142403 0.572792 0.142402 Rh\n0.572792 0.142403 0.142402 Rh\n0.142403 0.142403 0.142402 Rh\n",
"nsites": 24,
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"elements": [
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"density": 9.258962649130904,
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"volume": 622.4838895498231,
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{
"id": "jvasp-118995",
"created_at": "2022-09-04T14:38:31.990187Z",
"updated_at": "2022-09-04T14:38:31.990210Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.833755 -0.079083 0.042375\n0.133592 5.631183 1.307340\n-0.191595 -0.128884 12.441043\nLi Mn Co O\n7 4 1 12\ndirect\n0.000127 0.479354 0.017010 Li\n0.500040 0.328397 0.836746 Li\n0.500003 0.665831 0.166896 Li\n0.999909 0.848336 0.319731 Li\n0.499914 0.003446 0.496579 Li\n-0.000019 0.174936 0.662979 Li\n0.500005 0.165191 0.167759 Li\n0.000131 -0.001082 0.007223 Mn\n-0.000115 0.333487 0.327630 Mn\n0.500022 0.829597 0.832281 Mn\n0.000006 0.671182 0.666140 Mn\n0.499953 0.501951 0.499624 Co\n0.500350 0.225684 -0.001408 O\n0.000264 0.059040 0.836677 O\n-0.000026 0.412818 0.180397 O\n0.500144 0.562402 0.341940 O\n0.000166 0.727020 0.507852 O\n0.500250 0.903608 0.669901 O\n0.499855 0.767520 0.991424 O\n-0.000219 0.598224 0.827735 O\n0.000095 0.918582 0.153927 O\n0.499660 0.105754 0.335762 O\n-0.000278 0.278038 0.494330 O\n0.499780 0.440687 0.660868 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.328608008496825,
"density_atomic": 0.12048173296908432,
"volume": 199.20032197875517,
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"formula_full": "Li7 Mn4 Co1 O12",
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"formula_anonymous": "AB4C7D12",
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},
{
"id": "jvasp-55807",
"created_at": "2022-09-04T14:38:36.256052Z",
"updated_at": "2022-09-04T14:38:36.256087Z",
"structure_string": "Mn4 Se4 O16\n1.0\n5.008403 -0.000000 0.000000\n-0.000000 6.903886 0.000000\n0.000000 0.000000 9.366667\nMn Se O\n4 4 16\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.520285 0.750000 0.181354 Se\n0.020286 0.250000 0.318646 Se\n0.479714 0.250000 0.818646 Se\n0.979714 0.750000 0.681355 Se\n0.056236 0.250000 0.136818 O\n0.943763 0.750000 0.863182 O\n0.300235 0.750000 0.623262 O\n0.800235 0.250000 0.876739 O\n0.699764 0.250000 0.376738 O\n0.199764 0.750000 0.123262 O\n0.667609 0.952136 0.124530 O\n0.332391 0.047865 0.875471 O\n0.332391 0.452135 0.875471 O\n0.832390 0.547865 0.624530 O\n0.443763 0.250000 0.636818 O\n0.832390 0.952136 0.624530 O\n0.667609 0.547865 0.124530 O\n0.167609 0.452135 0.375471 O\n0.167609 0.047865 0.375471 O\n0.556236 0.750000 0.363182 O\n",
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"density": 4.0585169736097475,
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"formula_full": "Mn4 Se4 O16",
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},
{
"id": "jvasp-119680",
"created_at": "2022-09-04T14:38:36.776775Z",
"updated_at": "2022-09-04T14:38:36.776812Z",
"structure_string": "Sr8 Sb4 N12\n1.0\n6.538267 -0.015835 -0.000376\n-10.409610 5.284792 -0.000000\n0.000436 0.000859 12.413127\nSr Sb N\n8 4 12\ndirect\n0.499995 0.037571 0.855159 Sr\n0.500005 0.537576 0.644841 Sr\n0.500004 0.962428 0.144841 Sr\n0.499994 0.462423 0.355159 Sr\n0.500060 0.866824 0.575127 Sr\n0.499940 0.366764 0.924873 Sr\n0.499940 0.133175 0.424873 Sr\n0.500059 0.633234 0.075127 Sr\n0.499936 0.753687 0.340495 Sb\n0.500063 0.253750 0.159505 Sb\n0.500063 0.246312 0.659505 Sb\n0.499937 0.746249 0.840495 Sb\n0.000001 0.069351 0.750000 N\n0.000000 0.569437 0.750000 N\n-0.000000 0.430563 0.250000 N\n0.500193 0.075595 0.642164 N\n0.499807 0.575402 0.857836 N\n0.499806 0.924404 0.357836 N\n0.500192 0.424597 0.142164 N\n0.499922 0.153148 0.028190 N\n0.500077 0.653225 0.471810 N\n0.500078 0.846851 0.971810 N\n0.499922 0.346774 0.528190 N\n-0.000000 0.930649 0.250000 N\n",
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},
{
"id": "jvasp-44493",
"created_at": "2022-09-04T14:38:33.210447Z",
"updated_at": "2022-09-04T14:38:33.210477Z",
"structure_string": "Nb4 Cr4 O16\n1.0\n4.537797 -0.000000 0.000000\n-0.000000 4.937072 0.000000\n0.000000 0.000000 11.645865\nNb Cr O\n4 4 16\ndirect\n0.000000 0.750000 0.170798 Nb\n0.000000 0.250000 0.829202 Nb\n0.500000 0.750000 0.670798 Nb\n0.500000 0.250000 0.329202 Nb\n0.000000 0.750000 0.434207 Cr\n0.000000 0.250000 0.565794 Cr\n0.500000 0.250000 0.065794 Cr\n0.500000 0.750000 0.934207 Cr\n0.262668 0.419336 0.941112 O\n0.262668 0.919336 0.058889 O\n0.237332 0.919336 0.558889 O\n0.237332 0.419336 0.441111 O\n0.269448 0.920161 0.810515 O\n0.269448 0.420161 0.189485 O\n0.730552 0.579839 0.810515 O\n0.737332 0.080663 0.941112 O\n0.762668 0.580663 0.558889 O\n0.762668 0.080663 0.441111 O\n0.230552 0.420161 0.689485 O\n0.737332 0.580663 0.058889 O\n0.769448 0.079839 0.689485 O\n0.769448 0.579839 0.310515 O\n0.730552 0.079839 0.189485 O\n0.230552 0.920161 0.310515 O\n",
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},
{
"id": "jvasp-119042",
"created_at": "2022-09-04T14:38:33.182310Z",
"updated_at": "2022-09-04T14:38:33.182342Z",
"structure_string": "Li2 Fe12 Ge10\n1.0\n4.941798 0.004905 0.850788\n2.393496 4.323490 0.850788\n0.023924 0.014117 14.638902\nLi Fe Ge\n2 12 10\ndirect\n0.088114 0.088115 0.735849 Li\n0.911887 0.911885 0.264151 Li\n0.546955 0.546955 0.860749 Fe\n0.453045 0.453044 0.139252 Fe\n0.364693 0.364693 0.417969 Fe\n0.364702 0.852698 0.417950 Fe\n0.852699 0.364701 0.417950 Fe\n0.635308 0.635307 0.582032 Fe\n0.147302 0.635299 0.582050 Fe\n0.453042 0.954595 0.139252 Fe\n0.954596 0.453040 0.139252 Fe\n0.546959 0.045405 0.860748 Fe\n0.045405 0.546960 0.860748 Fe\n0.635299 0.147302 0.582050 Fe\n0.240474 0.240474 0.278475 Ge\n0.333480 0.333481 0.999567 Ge\n0.666520 0.666518 0.000433 Ge\n0.029885 0.029887 0.910333 Ge\n0.970115 0.970113 0.089667 Ge\n0.425450 0.425450 0.723748 Ge\n0.574550 0.574549 0.276253 Ge\n0.147512 0.147512 0.557429 Ge\n0.852489 0.852487 0.442571 Ge\n0.759526 0.759525 0.721525 Ge\n",
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},
{
"id": "jvasp-40731",
"created_at": "2022-09-04T14:38:31.993201Z",
"updated_at": "2022-09-04T14:38:31.993236Z",
"structure_string": "Li6 V2 B4 O12\n1.0\n5.094915 0.031469 0.019817\n0.063760 5.833488 -0.270242\n0.072381 1.672385 7.568712\nLi V B O\n6 2 4 12\ndirect\n0.169762 0.812580 0.895780 Li\n0.343790 0.988370 0.241910 Li\n0.339851 0.739677 0.589045 Li\n0.660150 0.260324 0.410956 Li\n0.656211 0.011631 0.758091 Li\n0.830238 0.187421 0.104221 Li\n0.154879 0.507420 0.248418 V\n0.845122 0.492581 0.751583 V\n0.662057 0.655917 0.076063 B\n0.841983 0.826033 0.415418 B\n0.158018 0.173968 0.584583 B\n0.337944 0.344084 0.923937 B\n0.781960 0.496130 0.208078 O\n0.105478 0.763738 0.391515 O\n0.218041 0.503871 0.791923 O\n0.199848 0.246832 0.070848 O\n0.285474 0.275480 0.428405 O\n0.287666 0.011801 0.698938 O\n0.395114 0.702864 0.095536 O\n0.604886 0.297137 0.904465 O\n0.712335 0.988200 0.301063 O\n0.714526 0.724521 0.571596 O\n0.800152 0.753169 0.929153 O\n0.894522 0.236263 0.608486 O\n",
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],
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"density_atomic": 0.10561928798013506,
"volume": 227.2312231882678,
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"formula_full": "Li6 V2 B4 O12",
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},
{
"id": "jvasp-116730",
"created_at": "2022-09-04T14:38:42.956184Z",
"updated_at": "2022-09-04T14:38:42.956221Z",
"structure_string": "Tm4 Sb4 O16\n1.0\n5.319134 -0.000000 0.000000\n0.000000 7.400856 1.081372\n-0.000000 -0.033386 7.565818\nTm Sb O\n4 4 16\ndirect\n0.726703 0.613443 0.143340 Tm\n0.273296 0.386558 0.856660 Tm\n0.773296 0.113442 0.143340 Tm\n0.226703 0.886558 0.856660 Tm\n0.769329 0.189590 0.663477 Sb\n0.230670 0.810411 0.336523 Sb\n0.269329 0.310410 0.336524 Sb\n0.730670 0.689590 0.663476 Sb\n0.486860 0.115927 0.824495 O\n0.513139 0.884073 0.175505 O\n0.521010 0.673573 0.889790 O\n0.478989 0.326427 0.110210 O\n0.021010 0.826427 0.110210 O\n0.978989 0.173573 0.889790 O\n0.402510 0.812797 0.572076 O\n0.608669 0.435360 0.670495 O\n0.891330 0.935361 0.670495 O\n0.108669 0.064640 0.329505 O\n0.986860 0.384073 0.175505 O\n0.391331 0.564640 0.329505 O\n0.097490 0.312797 0.572076 O\n0.902509 0.687204 0.427924 O\n0.597490 0.187203 0.427924 O\n0.013139 0.615927 0.824495 O\n",
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"spacegroup": 14
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{
"id": "jvasp-44589",
"created_at": "2022-09-04T14:38:32.203402Z",
"updated_at": "2022-09-04T14:38:32.203431Z",
"structure_string": "Li4 Cr2 As2 C2 O14\n1.0\n0.000000 5.034169 -0.002836\n6.508050 0.000000 0.000000\n0.000000 -0.519804 -8.459558\nLi Cr As C O\n4 2 2 2 14\ndirect\n0.781496 0.491817 0.215933 Li\n0.781496 0.008183 0.215933 Li\n0.218505 0.508183 0.784068 Li\n0.218505 0.991817 0.784068 Li\n0.207051 0.250000 0.330956 Cr\n0.792950 0.750000 0.669045 Cr\n0.282153 0.750000 0.417132 As\n0.717848 0.250000 0.582868 As\n0.279105 0.250000 0.048350 C\n0.720896 0.750000 0.951650 C\n0.524605 0.750000 0.841042 O\n0.829127 0.046100 0.694501 O\n0.829127 0.453900 0.694501 O\n0.161663 0.750000 0.603710 O\n0.375185 0.250000 0.549756 O\n0.624816 0.750000 0.450244 O\n0.043197 0.250000 0.106824 O\n0.170874 0.546100 0.305500 O\n0.170874 0.953900 0.305500 O\n0.475396 0.250000 0.158958 O\n0.956804 0.750000 0.893176 O\n0.686206 0.750000 0.097663 O\n0.838338 0.250000 0.396290 O\n0.313795 0.250000 0.902338 O\n",
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],
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"density": 3.172969262976135,
"density_atomic": 0.08659042364747842,
"volume": 277.1669081757507,
"volume_molar": 6.954742229368188,
"formula_full": "Li4 Cr2 As2 C2 O14",
"formula_reduced": "Li2CrAsCO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 3.0448494708333333,
"spacegroup": 11
},
{
"id": "jvasp-58996",
"created_at": "2022-09-04T14:38:32.715414Z",
"updated_at": "2022-09-04T14:38:32.715441Z",
"structure_string": "Si8 Te8 Pt8\n1.0\n6.243283 0.000000 0.000000\n0.000000 6.340318 0.000000\n0.000000 0.000000 12.674224\nSi Te Pt\n8 8 8\ndirect\n0.871719 0.331068 0.438708 Si\n0.371719 0.168932 0.561292 Si\n0.628281 0.668932 0.938708 Si\n0.371719 0.331068 0.061292 Si\n0.871719 0.168932 0.938708 Si\n0.628281 0.831069 0.438708 Si\n0.128281 0.668932 0.561292 Si\n0.128281 0.831069 0.061292 Si\n0.381881 0.918598 0.825134 Te\n0.118119 0.418598 0.825134 Te\n0.118119 0.081402 0.325134 Te\n0.618119 0.418598 0.674866 Te\n0.881881 0.581403 0.174866 Te\n0.381881 0.581403 0.325134 Te\n0.881881 0.918598 0.674866 Te\n0.618119 0.081402 0.174866 Te\n0.526589 0.314800 0.887314 Pt\n0.026589 0.185201 0.112685 Pt\n0.473411 0.814800 0.612685 Pt\n0.973411 0.685201 0.387315 Pt\n0.473411 0.685201 0.112685 Pt\n0.973411 0.814800 0.887314 Pt\n0.526589 0.185201 0.387315 Pt\n0.026589 0.314800 0.612685 Pt\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Si",
"Te",
"Pt"
],
"chemical_system": "Pt-Si-Te",
"density": 9.287855879004264,
"density_atomic": 0.04783720547078898,
"volume": 501.70154723304677,
"volume_molar": 12.588822237279985,
"formula_full": "Si8 Te8 Pt8",
"formula_reduced": "SiTePt",
"formula_anonymous": "ABC",
"energy_above_hull": 1.8042692555555555,
"spacegroup": 61
}
]
}