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{
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{
"id": "mp-1234147",
"created_at": "2022-09-04T14:44:24.937302Z",
"structure_string": "Mg1 Ti3 Fe2 Co1 P6 O24\n1.0\n8.483499 -0.091393 -0.095445\n4.288039 -7.630178 -0.033255\n4.314250 -2.572225 -7.236789\nMg Ti Fe Co P O\n1 3 2 1 6 24\ndirect\n0.751751 0.137998 0.357073 Mg\n0.067689 0.639706 0.649470 Ti\n0.427739 0.852706 0.861413 Ti\n0.942751 0.363045 0.346448 Ti\n0.998573 0.998508 0.988166 Fe\n0.490706 0.517520 0.500084 Fe\n0.552766 0.151687 0.147733 Co\n0.269165 0.244831 0.546444 P\n0.235711 0.955874 0.249797 P\n0.257435 0.544032 0.949427 P\n0.747599 0.458346 0.044607 P\n0.749335 0.040714 0.751881 P\n0.752860 0.742335 0.465903 P\n0.034660 0.105128 0.312864 O\n0.074266 0.495888 0.107484 O\n0.108422 0.298657 0.478285 O\n0.236826 0.085798 0.737519 O\n0.471378 0.186254 0.403233 O\n0.267836 0.407144 0.576319 O\n0.222201 0.934418 0.090531 O\n0.259247 0.760422 0.408069 O\n0.564700 0.611503 0.006398 O\n0.266934 0.569580 0.756316 O\n0.777116 0.255688 0.071611 O\n0.563901 0.996696 0.828058 O\n0.402507 0.011981 0.195415 O\n0.226064 0.740201 0.939151 O\n0.723567 0.433617 0.245251 O\n0.440828 0.394621 0.981173 O\n0.725638 0.226756 0.578031 O\n0.783462 0.061413 0.895227 O\n0.730443 0.597084 0.431677 O\n0.572551 0.806488 0.622866 O\n0.784090 0.915704 0.286459 O\n0.933743 0.654562 0.519270 O\n0.928261 0.504242 0.893195 O\n0.922898 0.884570 0.677148 O\n",
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"formula_full": "Mg1 Ti3 Fe2 Co1 P6 O24",
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"spacegroup": 1
},
{
"id": "mp-1221775",
"created_at": "2022-09-04T14:44:24.938412Z",
"structure_string": "Mn2 H14 C6 N2 O12\n1.0\n-3.705850 -6.418719 0.000000\n-3.813123 6.480653 0.088078\n0.100540 -0.058047 -8.580217\nMn H C N O\n2 14 6 2 12\ndirect\n0.665376 0.332729 0.749597 Mn\n0.332647 0.667271 0.250403 Mn\n0.002209 0.580997 0.501450 H\n0.578670 0.000000 0.500000 H\n0.421212 0.419003 0.498550 H\n0.003239 0.421722 0.001434 H\n0.421578 0.000000 0.000000 H\n0.581517 0.578278 0.998566 H\n0.103166 0.075410 0.657905 H\n0.916493 0.849381 0.721757 H\n0.027756 0.924590 0.342095 H\n0.067112 0.150619 0.278243 H\n0.077477 0.970353 0.157452 H\n0.847750 0.933451 0.222095 H\n0.107124 0.029647 0.842548 H\n0.914299 0.066549 0.777905 H\n0.998706 0.431813 0.497657 C\n0.429281 0.000000 0.500000 C\n0.566893 0.568187 0.502343 C\n0.999591 0.567147 0.001255 C\n0.571325 0.000000 0.000000 C\n0.432444 0.432853 0.998745 C\n0.007862 0.003856 0.750052 N\n0.004005 0.996144 0.249948 N\n0.890185 0.302701 0.598202 O\n0.403289 0.109146 0.603295 O\n0.700598 0.595903 0.607546 O\n0.587484 0.697299 0.401798 O\n0.294143 0.890854 0.396705 O\n0.104695 0.404097 0.392454 O\n0.108903 0.703657 0.104082 O\n0.597850 0.896893 0.103987 O\n0.300797 0.412576 0.101043 O\n0.405246 0.296343 0.895918 O\n0.700957 0.103107 0.896013 O\n0.888221 0.587424 0.898957 O\n",
"nsites": 36,
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"elements": [
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"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mn-N-O",
"density": 1.660795290488574,
"density_atomic": 0.08653982172606363,
"volume": 415.9934615298347,
"volume_molar": 6.958808834923082,
"formula_full": "Mn2 H14 C6 N2 O12",
"formula_reduced": "MnH7C3NO6",
"formula_anonymous": "ABC3D6E7",
"energy": -238.89067336,
"energy_per_atom": -6.635852037777777,
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"updated_at": "2021-11-28T01:36:37.968000Z",
"spacegroup": 5
},
{
"id": "mp-1233299",
"created_at": "2022-09-04T14:44:25.058480Z",
"structure_string": "Mg1 Cu1 P4 Ru2 O14\n1.0\n5.052634 -0.033742 0.158835\n-2.121708 -6.487634 0.209208\n0.027981 0.045008 -8.403191\nMg Cu P Ru O\n1 1 4 2 14\ndirect\n0.446310 0.208982 0.818809 Mg\n0.982333 0.004862 0.482242 Cu\n0.409238 0.755700 0.808556 P\n0.613610 0.250639 0.192049 P\n0.018495 0.657619 0.268265 P\n0.977451 0.348642 0.729511 P\n0.496355 0.505424 0.493723 Ru\n0.995427 0.999957 0.006263 Ru\n0.147995 0.833511 0.162304 O\n0.840595 0.178993 0.843500 O\n0.497453 0.758740 0.636017 O\n0.497926 0.247835 0.358904 O\n0.199014 0.521928 0.836596 O\n0.798407 0.482561 0.157008 O\n0.232922 0.906379 0.823733 O\n0.792143 0.106218 0.182766 O\n0.223824 0.559017 0.334763 O\n0.733140 0.416455 0.669877 O\n0.628994 0.773439 0.938547 O\n0.389682 0.222214 0.053537 O\n0.156925 0.267398 0.609598 O\n0.838428 0.724969 0.398120 O\n",
"nsites": 22,
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"elements": [
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"Cu",
"P",
"Ru",
"O"
],
"chemical_system": "Cu-Mg-O-P-Ru",
"density": 3.8374635500000793,
"density_atomic": 0.07970406335417357,
"volume": 276.0210593309482,
"volume_molar": 7.5556257818876436,
"formula_full": "Mg1 Cu1 P4 Ru2 O14",
"formula_reduced": "MgCuP4(RuO7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -161.69160488,
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"updated_at": "2021-11-28T01:36:36.729000Z",
"spacegroup": 1
},
{
"id": "mp-1186495",
"created_at": "2022-09-04T14:44:24.946014Z",
"structure_string": "Pm3 Er1\n1.0\n5.121280 0.000000 0.000000\n0.000000 5.121280 0.000000\n0.000000 0.000000 5.121280\nPm Er\n3 1\ndirect\n0.000000 0.500000 0.500000 Pm\n0.500000 0.000000 0.500000 Pm\n0.500000 0.500000 0.000000 Pm\n0.000000 0.000000 0.000000 Er\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pm",
"Er"
],
"chemical_system": "Er-Pm",
"density": 7.445550833902785,
"density_atomic": 0.029779981817120577,
"volume": 134.31841646392112,
"volume_molar": 20.22211026515086,
"formula_full": "Pm3 Er1",
"formula_reduced": "Pm3Er",
"formula_anonymous": "AB3",
"energy": -18.78231378,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:38.322000Z",
"spacegroup": 221
},
{
"id": "mp-1223923",
"created_at": "2022-09-04T14:44:24.954229Z",
"structure_string": "Hf2 Fe1 C2 S1\n1.0\n1.698997 -2.942750 0.000000\n1.698997 2.942750 0.000000\n0.000000 0.000000 11.210597\nHf Fe C S\n2 1 2 1\ndirect\n0.333333 0.666667 0.409328 Hf\n0.333333 0.666667 0.074496 Hf\n0.666667 0.333333 0.572244 Fe\n0.000000 0.000000 0.528828 C\n0.000000 0.000000 0.009412 C\n0.666667 0.333333 0.254693 S\n",
"nsites": 6,
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"elements": [
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"C",
"S"
],
"chemical_system": "C-Fe-Hf-S",
"density": 6.946006284497411,
"density_atomic": 0.05352375000421424,
"volume": 112.09976878540058,
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"formula_full": "Hf2 Fe1 C2 S1",
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"energy": -52.44654685,
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"updated_at": "2021-11-28T01:36:38.434000Z",
"spacegroup": 156
},
{
"id": "mp-626289",
"created_at": "2022-09-04T14:44:24.906850Z",
"structure_string": "H12 N4 O16\n1.0\n5.549512 0.000000 0.000000\n0.000000 6.190327 0.000000\n0.000000 0.000000 9.828140\nH N O\n12 4 16\ndirect\n0.797764 0.664314 0.391802 H\n0.297764 0.335686 0.608198 H\n0.297764 0.835686 0.891802 H\n0.797764 0.164314 0.108198 H\n0.871113 0.886865 0.203915 H\n0.114334 0.011270 0.204588 H\n0.371113 0.113135 0.796085 H\n0.614334 0.988730 0.795412 H\n0.371113 0.613135 0.703915 H\n0.614334 0.488730 0.704588 H\n0.871113 0.386865 0.296085 H\n0.114334 0.511270 0.295412 H\n0.472812 0.784646 0.407430 N\n0.972812 0.215354 0.592570 N\n0.972812 0.715354 0.907430 N\n0.472812 0.284646 0.092570 N\n0.681931 0.717529 0.468628 O\n0.181931 0.282471 0.531372 O\n0.181931 0.782471 0.968628 O\n0.681931 0.217529 0.031372 O\n0.297056 0.795511 0.482460 O\n0.797056 0.204489 0.517540 O\n0.797056 0.704489 0.982460 O\n0.297056 0.295511 0.017540 O\n0.479076 0.826428 0.284230 O\n0.979076 0.173572 0.715770 O\n0.979076 0.673572 0.784230 O\n0.479076 0.326428 0.215770 O\n0.940259 0.031824 0.212601 O\n0.440259 0.968176 0.787399 O\n0.440259 0.468176 0.712601 O\n0.940259 0.531824 0.287399 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "H-N-O",
"density": 1.5940617149158605,
"density_atomic": 0.09477859321596248,
"volume": 337.6289826024829,
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"formula_full": "H12 N4 O16",
"formula_reduced": "H3NO4",
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"energy": -185.24789126,
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"updated_at": "2021-11-28T01:36:36.138000Z",
"spacegroup": 33
},
{
"id": "mp-774808",
"created_at": "2022-09-04T14:44:24.909041Z",
"structure_string": "Na24 Mn8 O24\n1.0\n11.705062 0.000000 0.000000\n0.000000 6.095002 0.000000\n0.000000 0.169439 11.672644\nNa Mn O\n24 8 24\ndirect\n0.043835 0.130067 0.624998 Na\n0.326808 0.027122 0.747857 Na\n0.794062 0.209281 0.532874 Na\n0.456165 0.130067 0.124998 Na\n0.173192 0.027122 0.247857 Na\n0.705938 0.209281 0.032874 Na\n0.208305 0.270592 0.962176 Na\n0.691765 0.382398 0.758676 Na\n0.959403 0.370666 0.875773 Na\n0.291695 0.270592 0.462176 Na\n0.808235 0.382398 0.258676 Na\n0.540597 0.370666 0.375773 Na\n0.459403 0.629334 0.624227 Na\n0.191765 0.617602 0.741324 Na\n0.708305 0.729408 0.537824 Na\n0.040597 0.629334 0.124227 Na\n0.308235 0.617602 0.241324 Na\n0.791695 0.729408 0.037824 Na\n0.294062 0.790719 0.967126 Na\n0.826808 0.972878 0.752143 Na\n0.543835 0.869933 0.875002 Na\n0.205938 0.790719 0.467126 Na\n0.673192 0.972878 0.252143 Na\n0.956165 0.869933 0.375002 Na\n0.551758 0.124828 0.592934 Mn\n0.948242 0.124828 0.092934 Mn\n0.445592 0.406805 0.899393 Mn\n0.054408 0.406805 0.399393 Mn\n0.945592 0.593195 0.600607 Mn\n0.554408 0.593195 0.100607 Mn\n0.051758 0.875172 0.907066 Mn\n0.448242 0.875172 0.407066 Mn\n0.399579 0.009153 0.568673 O\n0.137553 0.006218 0.791934 O\n0.100421 0.009153 0.068673 O\n0.362447 0.006218 0.291934 O\n0.391221 0.122888 0.925535 O\n0.108779 0.122888 0.425535 O\n0.615011 0.403596 0.575320 O\n0.884989 0.403596 0.075320 O\n0.886227 0.372658 0.696894 O\n0.601636 0.471869 0.926270 O\n0.613773 0.372658 0.196894 O\n0.898364 0.471869 0.426270 O\n0.101636 0.528131 0.573730 O\n0.386227 0.627342 0.803106 O\n0.398364 0.528131 0.073730 O\n0.113773 0.627342 0.303106 O\n0.115011 0.596404 0.924680 O\n0.384989 0.596404 0.424680 O\n0.891221 0.877112 0.574465 O\n0.608779 0.877112 0.074465 O\n0.637553 0.993782 0.708066 O\n0.899579 0.990847 0.931327 O\n0.862447 0.993782 0.208066 O\n0.600421 0.990847 0.431327 O\n",
"nsites": 56,
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],
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"volume": 832.7541606653846,
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"formula_full": "Na24 Mn8 O24",
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"energy": -318.79214261,
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"updated_at": "2021-11-28T01:36:38.148000Z",
"spacegroup": 14
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{
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"structure_string": "Y6 O5 F8\n1.0\n5.516779 0.000000 0.000000\n0.073372 5.577314 0.000000\n0.233679 2.268601 8.422459\nY O F\n6 5 8\ndirect\n0.214737 0.932893 0.652755 Y\n0.192456 0.581375 0.339036 Y\n0.792118 0.730445 0.002789 Y\n0.218542 0.199929 0.022697 Y\n0.781859 0.397870 0.686518 Y\n0.785863 0.092781 0.345295 Y\n0.970411 0.738534 0.518100 O\n0.975838 0.908660 0.179141 O\n0.986432 0.418610 0.166415 O\n0.982276 0.052996 0.842132 O\n0.011261 0.248473 0.505246 O\n0.442336 0.153813 0.789802 F\n0.440677 0.865921 0.432663 F\n0.447136 0.832411 0.111011 F\n0.443321 0.301363 0.225033 F\n0.581395 0.741139 0.739001 F\n0.082771 0.559853 0.837775 F\n0.635394 0.371820 0.958886 F\n0.523112 0.362602 0.495115 F\n",
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{
"id": "mp-775271",
"created_at": "2022-09-04T14:44:24.900198Z",
"structure_string": "Li4 Cr6 W2 O16\n1.0\n2.981507 -5.164121 0.000000\n2.981507 5.164121 0.000000\n0.000000 0.000000 9.636735\nLi Cr W O\n4 6 2 16\ndirect\n0.333333 0.666667 0.901958 Li\n0.000000 0.000000 0.992311 Li\n0.000000 0.000000 0.492311 Li\n0.666667 0.333333 0.401958 Li\n0.169368 0.830632 0.212441 Cr\n0.169368 0.338736 0.212441 Cr\n0.661264 0.830632 0.212441 Cr\n0.338736 0.169368 0.712441 Cr\n0.830632 0.661264 0.712441 Cr\n0.830632 0.169368 0.712441 Cr\n0.333333 0.666667 0.487325 W\n0.666667 0.333333 0.987325 W\n0.165821 0.834179 0.595826 O\n0.038944 0.519472 0.343017 O\n0.333333 0.666667 0.107798 O\n0.000000 0.000000 0.307253 O\n0.000000 0.000000 0.807253 O\n0.165821 0.331642 0.595826 O\n0.480528 0.961056 0.343017 O\n0.480528 0.519472 0.343017 O\n0.331642 0.165821 0.095826 O\n0.668358 0.834179 0.595826 O\n0.519472 0.480528 0.843017 O\n0.519472 0.038944 0.843017 O\n0.666667 0.333333 0.607798 O\n0.834179 0.668358 0.095826 O\n0.961056 0.480528 0.843017 O\n0.834179 0.165821 0.095826 O\n",
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{
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{
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"structure_string": "Ba3 Sr5 Co4 Cu4 O24\n1.0\n5.606680 5.610706 0.000000\n-5.606680 5.610706 0.000000\n0.000000 0.003463 7.822853\nBa Sr Co Cu O\n3 5 4 4 24\ndirect\n0.752009 0.248153 0.751499 Ba\n0.248170 0.248170 0.751562 Ba\n0.248153 0.752009 0.751499 Ba\n0.753780 0.245577 0.248184 Sr\n0.246768 0.246768 0.248356 Sr\n0.753246 0.753246 0.248733 Sr\n0.245577 0.753780 0.248184 Sr\n0.753211 0.753211 0.752113 Sr\n0.501446 0.998242 0.496463 Co\n0.502676 0.502676 0.002444 Co\n0.998242 0.501446 0.496463 Co\n0.500893 0.500893 0.493756 Co\n0.999772 0.999772 0.000803 Cu\n0.500647 0.999992 0.001516 Cu\n0.999849 0.999849 0.498236 Cu\n0.999992 0.500647 0.001516 Cu\n0.998922 0.251657 0.014132 O\n0.501460 0.250088 0.010235 O\n0.999272 0.251344 0.487921 O\n0.500281 0.262780 0.491014 O\n0.993850 0.748417 0.009833 O\n0.504195 0.750878 0.006546 O\n0.994675 0.748967 0.492665 O\n0.504493 0.738370 0.493778 O\n0.997247 0.997247 0.249796 O\n0.500511 0.999363 0.260628 O\n0.992689 0.992689 0.749386 O\n0.505578 0.995555 0.736235 O\n0.999363 0.500511 0.260628 O\n0.501669 0.501669 0.234714 O\n0.995555 0.505578 0.736235 O\n0.503311 0.503311 0.768800 O\n0.748417 0.993850 0.009833 O\n0.251657 0.998922 0.014132 O\n0.748967 0.994675 0.492665 O\n0.251344 0.999272 0.487921 O\n0.750878 0.504195 0.006546 O\n0.250088 0.501460 0.010235 O\n0.738370 0.504493 0.493778 O\n0.262780 0.500281 0.491014 O\n",
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}