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{
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{
"id": "mp-1387639",
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"structure_string": "V2 Co1 O6\n1.0\n-5.005748 0.000000 0.000000\n2.498212 4.462681 0.000000\n-0.100553 -2.781334 -4.567773\nV Co O\n2 1 6\ndirect\n0.015769 0.003801 0.035001 V\n0.532088 0.496838 0.543400 V\n0.298756 0.697277 0.897817 Co\n0.248450 0.393304 0.722930 O\n0.866710 0.748470 0.711933 O\n0.616481 0.142966 0.717196 O\n0.323368 0.850943 0.200448 O\n0.130373 0.251437 0.216947 O\n0.717204 0.664963 0.202729 O\n",
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{
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"structure_string": "Pr2 Sc6 B8 O24\n1.0\n4.958574 3.900561 0.000000\n-4.958574 3.900561 0.000000\n0.000000 3.226233 11.723861\nPr Sc B O\n2 6 8 24\ndirect\n0.032140 0.967860 0.750000 Pr\n0.967860 0.032140 0.250000 Pr\n0.296969 0.797649 0.475524 Sc\n0.202351 0.703031 0.024476 Sc\n0.703031 0.202351 0.524476 Sc\n0.797649 0.296969 0.975524 Sc\n0.574198 0.425802 0.750000 Sc\n0.425802 0.574198 0.250000 Sc\n0.270324 0.221661 0.999587 B\n0.778339 0.729676 0.500413 B\n0.729676 0.778339 0.000413 B\n0.221661 0.270324 0.499587 B\n0.504987 0.898951 0.773759 B\n0.101049 0.495013 0.726241 B\n0.495013 0.101049 0.226241 B\n0.898951 0.504987 0.273759 B\n0.111017 0.568693 0.204737 O\n0.431307 0.888983 0.295263 O\n0.888983 0.431307 0.795263 O\n0.568693 0.111017 0.704737 O\n0.991053 0.813116 0.432268 O\n0.186884 0.008947 0.067732 O\n0.008947 0.186884 0.567732 O\n0.813116 0.991053 0.932268 O\n0.643406 0.760388 0.760916 O\n0.239612 0.356594 0.739084 O\n0.356594 0.239612 0.239084 O\n0.760388 0.643406 0.260916 O\n0.132872 0.363986 0.003626 O\n0.636014 0.867128 0.496374 O\n0.867128 0.636014 0.996374 O\n0.363986 0.132872 0.503626 O\n0.836757 0.303463 0.350894 O\n0.696537 0.163243 0.149106 O\n0.163243 0.696537 0.649106 O\n0.303463 0.836757 0.850894 O\n0.292284 0.483668 0.431847 O\n0.516332 0.707716 0.068153 O\n0.707716 0.516332 0.568153 O\n0.483668 0.292284 0.931847 O\n",
"nsites": 40,
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"elements": [
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],
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"density_atomic": 0.08820139660703227,
"volume": 453.50755814234816,
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"formula_full": "Pr2 Sc6 B8 O24",
"formula_reduced": "PrSc3(BO3)4",
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"updated_at": "2021-11-28T01:35:38.950000Z",
"spacegroup": 15
},
{
"id": "mp-725430",
"created_at": "2022-09-04T14:44:13.949640Z",
"structure_string": "Li2 Ti4 Ni1 P4 O20\n1.0\n6.467922 0.000000 0.000000\n-0.096924 7.315739 0.000000\n-0.034828 -0.025100 7.427811\nLi Ti Ni P O\n2 4 1 4 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.235585 0.773658 0.659585 Ti\n0.250614 0.719434 0.159811 Ti\n0.749386 0.280566 0.840189 Ti\n0.764415 0.226342 0.340415 Ti\n0.500000 0.500000 0.500000 Ni\n0.254175 0.368757 0.871626 P\n0.250315 0.125425 0.372602 P\n0.749685 0.874575 0.627398 P\n0.745825 0.631243 0.128374 P\n0.056151 0.249115 0.861863 O\n0.058117 0.247306 0.370620 O\n0.250921 0.009831 0.545864 O\n0.247674 0.485884 0.045237 O\n0.244786 0.836469 0.885599 O\n0.278611 0.656408 0.384391 O\n0.272135 0.495577 0.704430 O\n0.251408 0.000124 0.202615 O\n0.441877 0.241599 0.879638 O\n0.441838 0.253956 0.368868 O\n0.558162 0.746044 0.631132 O\n0.558123 0.758401 0.120362 O\n0.748592 0.999876 0.797385 O\n0.727865 0.504423 0.295570 O\n0.721389 0.343592 0.615609 O\n0.755214 0.163531 0.114401 O\n0.752326 0.514116 0.954763 O\n0.749079 0.990169 0.454136 O\n0.941883 0.752694 0.629380 O\n0.943849 0.750885 0.138137 O\n",
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"elements": [
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],
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"volume": 351.46640684660775,
"volume_molar": 6.827677982069999,
"formula_full": "Li2 Ti4 Ni1 P4 O20",
"formula_reduced": "Li2Ti4Ni(PO5)4",
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"updated_at": "2021-11-28T01:36:35.392000Z",
"spacegroup": 2
},
{
"id": "mp-866097",
"created_at": "2022-09-04T14:43:19.164596Z",
"structure_string": "Cu2 H12 Br2 N4\n1.0\n6.435825 3.337927 0.000000\n-6.435825 3.337927 0.000000\n0.000000 2.419102 5.277651\nCu H Br N\n2 12 2 4\ndirect\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.588815 0.819958 0.287083 H\n0.180042 0.411185 0.212917 H\n0.598264 0.854911 0.991715 H\n0.145089 0.401736 0.508285 H\n0.911016 0.288322 0.412473 H\n0.711678 0.088984 0.087527 H\n0.288322 0.911016 0.912473 H\n0.088984 0.711678 0.587527 H\n0.854911 0.598264 0.491715 H\n0.401736 0.145089 0.008285 H\n0.819958 0.588815 0.787083 H\n0.411185 0.180042 0.712917 H\n0.363360 0.636640 0.750000 Br\n0.636640 0.363360 0.250000 Br\n0.695165 0.936160 0.099867 N\n0.063840 0.304835 0.400133 N\n0.936160 0.695164 0.599867 N\n0.304835 0.063840 0.900133 N\n",
"nsites": 20,
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"elements": [
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"H",
"Br",
"N"
],
"chemical_system": "Br-Cu-H-N",
"density": 2.5998766115174887,
"density_atomic": 0.08820196714863944,
"volume": 226.75231229588863,
"volume_molar": 6.827671711506601,
"formula_full": "Cu2 H12 Br2 N4",
"formula_reduced": "CuH6BrN2",
"formula_anonymous": "ABC2D6",
"energy": -96.08771147,
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"updated_at": "2021-11-28T01:36:07.034000Z",
"spacegroup": 15
},
{
"id": "mp-1176667",
"created_at": "2022-09-04T14:39:14.938298Z",
"structure_string": "Li4 Mn8 B8 O24\n1.0\n5.308930 0.000000 0.000000\n0.321805 6.128703 0.000000\n0.698560 2.412971 15.331796\nLi Mn B O\n4 8 8 24\ndirect\n0.410441 0.142256 0.599256 Li\n0.906182 0.641875 0.849109 Li\n0.909001 0.638554 0.349679 Li\n0.096544 0.367453 0.148183 Li\n0.093521 0.072498 0.840339 Mn\n0.410451 0.433595 0.908991 Mn\n0.409900 0.433129 0.410001 Mn\n0.910807 0.936615 0.659527 Mn\n0.088438 0.071453 0.339853 Mn\n0.591455 0.575536 0.590242 Mn\n0.585463 0.572855 0.086364 Mn\n0.907860 0.936355 0.157457 Mn\n0.580161 0.235612 0.753008 B\n0.423565 0.758732 0.748034 B\n0.926243 0.275804 0.996401 B\n0.923626 0.256812 0.498215 B\n0.077645 0.735105 0.503077 B\n0.073056 0.728263 0.001726 B\n0.576666 0.253974 0.251747 B\n0.421678 0.748520 0.248109 B\n0.322234 0.646477 0.990109 O\n0.472254 0.199821 0.838742 O\n0.940702 0.837419 0.935554 O\n0.046614 0.344656 0.914174 O\n0.165258 0.802120 0.759277 O\n0.825828 0.142933 0.742269 O\n0.068496 0.144568 0.563483 O\n0.567539 0.643789 0.812559 O\n0.043081 0.341568 0.417559 O\n0.542585 0.846908 0.667633 O\n0.665848 0.300067 0.509153 O\n0.564512 0.644439 0.316520 O\n0.447231 0.335485 0.684702 O\n0.322153 0.640126 0.492868 O\n0.466256 0.200739 0.336620 O\n0.967511 0.703491 0.588440 O\n0.430991 0.356890 0.186413 O\n0.944981 0.834278 0.434405 O\n0.164756 0.801941 0.259651 O\n0.831704 0.188020 0.236955 O\n0.963746 0.671585 0.087019 O\n0.058227 0.165766 0.064217 O\n0.548264 0.809768 0.167496 O\n0.674316 0.344902 0.004974 O\n",
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"formula_full": "Li4 Mn8 B8 O24",
"formula_reduced": "LiMn2(BO3)2",
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"spacegroup": 1
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{
"id": "mp-1222527",
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"structure_string": "Li1 V3 O6\n1.0\n4.391760 2.611006 0.000000\n-4.391760 2.611006 0.000000\n0.000000 1.794502 4.943418\nLi V O\n1 3 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.338743 0.661257 0.000000 V\n0.000000 0.000000 0.000000 V\n0.661257 0.338743 0.000000 V\n0.261979 0.261979 0.216739 O\n0.922690 0.602850 0.201490 O\n0.602850 0.922690 0.201490 O\n0.077310 0.397150 0.798510 O\n0.738021 0.738021 0.783261 O\n0.397150 0.077310 0.798510 O\n",
"nsites": 10,
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"volume": 113.37147550878619,
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"formula_full": "Li1 V3 O6",
"formula_reduced": "LiV3O6",
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{
"id": "mp-1394225",
"created_at": "2022-09-04T14:47:56.227841Z",
"structure_string": "Mg2 Ni4 O10\n1.0\n3.131215 0.000000 0.000000\n0.000000 5.294911 0.000000\n0.000000 0.000000 10.940831\nMg Ni O\n2 4 10\ndirect\n0.500000 0.122548 0.000000 Mg\n0.000000 0.877452 0.500000 Mg\n0.000000 0.545556 0.854349 Ni\n0.500000 0.454444 0.645651 Ni\n0.500000 0.454444 0.354349 Ni\n0.000000 0.545556 0.145651 Ni\n0.500000 0.623433 0.500000 O\n0.000000 0.376567 0.000000 O\n0.500000 0.340827 0.806816 O\n0.000000 0.659173 0.693184 O\n0.500000 0.340827 0.193184 O\n0.000000 0.659173 0.306816 O\n0.000000 0.877657 0.068937 O\n0.500000 0.122343 0.431063 O\n0.500000 0.122343 0.568937 O\n0.000000 0.877657 0.931063 O\n",
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],
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"volume": 181.39355949914776,
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"formula_full": "Mg2 Ni4 O10",
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"energy": -93.53889995,
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"spacegroup": 59
},
{
"id": "mp-766401",
"created_at": "2022-09-04T14:44:17.718111Z",
"structure_string": "Na5 Fe6 Si12 O36\n1.0\n4.445214 8.307871 0.000000\n-4.445214 8.307871 0.000000\n0.000000 3.295393 9.056083\nNa Fe Si O\n5 6 12 36\ndirect\n0.713007 0.620582 0.332309 Na\n0.954211 0.045789 0.500000 Na\n0.379418 0.286993 0.667691 Na\n0.618423 0.713249 0.832988 Na\n0.286751 0.381577 0.167012 Na\n0.317894 0.016993 0.332626 Fe\n0.349639 0.650361 0.500000 Fe\n0.983007 0.682106 0.667374 Fe\n0.017631 0.308295 0.836324 Fe\n0.651362 0.348638 0.000000 Fe\n0.691705 0.982369 0.163676 Fe\n0.261800 0.940252 0.690106 Si\n0.070906 0.392932 0.478204 Si\n0.726653 0.403866 0.643466 Si\n0.940563 0.261251 0.188595 Si\n0.394449 0.069800 0.977774 Si\n0.596134 0.273347 0.356534 Si\n0.400249 0.728043 0.142862 Si\n0.607068 0.929094 0.521796 Si\n0.059748 0.738200 0.309894 Si\n0.271957 0.599751 0.857138 Si\n0.930200 0.605551 0.022226 Si\n0.738749 0.059437 0.811405 Si\n0.439656 0.950650 0.655891 O\n0.235220 0.225982 0.409386 O\n0.570987 0.913637 0.371272 O\n0.892947 0.384565 0.509166 O\n0.559025 0.567538 0.575538 O\n0.248054 0.903337 0.538525 O\n0.718562 0.225599 0.675891 O\n0.900727 0.891016 0.743282 O\n0.236783 0.581726 0.706784 O\n0.948356 0.440138 0.157597 O\n0.418274 0.763217 0.293216 O\n0.108984 0.099273 0.256718 O\n0.774401 0.281438 0.324109 O\n0.096663 0.751946 0.461475 O\n0.432462 0.440975 0.424462 O\n0.225088 0.232660 0.910663 O\n0.615435 0.107053 0.490834 O\n0.912580 0.570111 0.872658 O\n0.086363 0.429013 0.628728 O\n0.389893 0.890618 0.008940 O\n0.774018 0.764780 0.590614 O\n0.565954 0.558379 0.077095 O\n0.899397 0.252370 0.038731 O\n0.227345 0.712250 0.178178 O\n0.885506 0.903135 0.254181 O\n0.579439 0.238269 0.206297 O\n0.049350 0.560344 0.344109 O\n0.761731 0.420561 0.793703 O\n0.096865 0.114494 0.745819 O\n0.287750 0.772655 0.821822 O\n0.747630 0.100603 0.961269 O\n0.441621 0.434046 0.922905 O\n0.109382 0.610106 0.991060 O\n0.429889 0.087420 0.127342 O\n0.767340 0.774912 0.089337 O\n0.559862 0.051644 0.842403 O\n",
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"formula_full": "Na5 Fe6 Si12 O36",
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{
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