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{
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{
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"structure_string": "Na12 V4 B24 O52\n1.0\n7.750984 0.000000 0.000000\n0.000000 10.332450 0.000000\n0.000000 0.000000 12.769143\nNa V B O\n12 4 24 52\ndirect\n0.735211 0.289282 0.238140 Na\n0.758244 0.275689 0.739081 Na\n0.129471 0.494833 0.522063 Na\n0.235211 0.210718 0.761860 Na\n0.629471 0.005167 0.477937 Na\n0.264789 0.789282 0.261860 Na\n0.741756 0.724311 0.239081 Na\n0.764789 0.710718 0.738140 Na\n0.241756 0.775689 0.760919 Na\n0.258244 0.224311 0.260919 Na\n0.870529 0.994833 0.977937 Na\n0.370529 0.505167 0.022063 Na\n0.050566 0.508819 0.247012 V\n0.949434 0.008819 0.252988 V\n0.550566 0.991181 0.752988 V\n0.449434 0.491181 0.747012 V\n0.030056 0.129241 0.575014 B\n0.405475 0.500879 0.277872 B\n0.029292 0.870270 0.575544 B\n0.799679 0.724298 0.494846 B\n0.905475 0.999121 0.722128 B\n0.530056 0.370759 0.424986 B\n0.221693 0.998451 0.441919 B\n0.094525 0.499121 0.777872 B\n0.529292 0.629730 0.424456 B\n0.297370 0.224202 0.503586 B\n0.470708 0.129730 0.075544 B\n0.202630 0.775798 0.003586 B\n0.970708 0.370270 0.924456 B\n0.702630 0.724202 0.996414 B\n0.778307 0.498451 0.058081 B\n0.797370 0.275798 0.496414 B\n0.299679 0.775702 0.505154 B\n0.469944 0.870759 0.075014 B\n0.969944 0.629241 0.924986 B\n0.594525 0.000879 0.222128 B\n0.278307 0.001549 0.941919 B\n0.721693 0.501549 0.558081 B\n0.700321 0.275702 0.994846 B\n0.200321 0.224298 0.005154 B\n0.177415 0.880870 0.937730 O\n0.889386 0.162996 0.504406 O\n0.115893 0.339550 0.992489 O\n0.533213 0.116438 0.184690 O\n0.338782 0.886063 0.447911 O\n0.884107 0.839550 0.507511 O\n0.161218 0.113937 0.947911 O\n0.604971 0.500239 0.461597 O\n0.335419 0.226072 0.075282 O\n0.615893 0.160450 0.007511 O\n0.610614 0.837004 0.004406 O\n0.104971 0.999761 0.538403 O\n0.879385 0.484327 0.155129 O\n0.221212 0.499262 0.700730 O\n0.036027 0.615039 0.816716 O\n0.540551 0.104671 0.658976 O\n0.379385 0.015673 0.844871 O\n0.525362 0.846647 0.694784 O\n0.466787 0.616438 0.315310 O\n0.895029 0.499761 0.961597 O\n0.822585 0.380870 0.562270 O\n0.322585 0.119130 0.437730 O\n0.832179 0.724185 0.922426 O\n0.332179 0.775815 0.077574 O\n0.661218 0.386063 0.052089 O\n0.110614 0.662996 0.995594 O\n0.536027 0.884961 0.183284 O\n0.167821 0.224185 0.577574 O\n0.677415 0.619130 0.062270 O\n0.033213 0.383562 0.815310 O\n0.778788 0.999262 0.799270 O\n0.620615 0.515673 0.655129 O\n0.959449 0.895329 0.158976 O\n0.474638 0.346647 0.805216 O\n0.040551 0.395329 0.341024 O\n0.838782 0.613937 0.552089 O\n0.966787 0.883562 0.684690 O\n0.667821 0.275815 0.422426 O\n0.389386 0.337004 0.495594 O\n0.278788 0.500738 0.200730 O\n0.463973 0.384961 0.316716 O\n0.974638 0.153353 0.194784 O\n0.721212 0.000738 0.299270 O\n0.459449 0.604671 0.841024 O\n0.835419 0.273928 0.924718 O\n0.384107 0.660450 0.492489 O\n0.120615 0.984327 0.344871 O\n0.395029 0.000239 0.038403 O\n0.164581 0.773928 0.575282 O\n0.664581 0.726072 0.424718 O\n0.025362 0.653353 0.305216 O\n0.963973 0.115039 0.683284 O\n",
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],
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"formula_full": "Na12 V4 B24 O52",
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"energy": -717.80604508,
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"updated_at": "2021-11-28T01:37:25.540000Z",
"spacegroup": 19
},
{
"id": "mp-26531",
"created_at": "2022-09-04T14:39:49.391658Z",
"structure_string": "Li2 Cu4 P6 O20\n1.0\n8.326593 0.000000 0.000000\n0.000000 4.698003 0.000000\n0.000000 2.110153 9.092955\nLi Cu P O\n2 4 6 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.435767 0.041287 0.667725 Cu\n0.935767 0.958713 0.332275 Cu\n0.064233 0.041287 0.667725 Cu\n0.564233 0.958713 0.332275 Cu\n0.250000 0.593937 0.453907 P\n0.250000 0.336785 0.178244 P\n0.250000 0.474259 0.861096 P\n0.750000 0.406063 0.546093 P\n0.750000 0.663215 0.821756 P\n0.750000 0.525741 0.138904 P\n0.902917 0.693207 0.147569 O\n0.250000 0.570430 0.023408 O\n0.403199 0.761442 0.470859 O\n0.596159 0.838413 0.812345 O\n0.096801 0.761442 0.470859 O\n0.597083 0.693207 0.147569 O\n0.750000 0.429570 0.976592 O\n0.097083 0.306793 0.852431 O\n0.250000 0.287174 0.558670 O\n0.403841 0.161587 0.187655 O\n0.596801 0.238558 0.529141 O\n0.903841 0.838413 0.812345 O\n0.250000 0.783595 0.755278 O\n0.750000 0.216405 0.244722 O\n0.903199 0.238558 0.529141 O\n0.750000 0.712826 0.441330 O\n0.096159 0.161587 0.187655 O\n0.750000 0.449155 0.713330 O\n0.250000 0.550845 0.286670 O\n0.402917 0.306793 0.852431 O\n",
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],
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"density": 3.6128202272566496,
"density_atomic": 0.08996307876296815,
"volume": 355.70147709498224,
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"formula_full": "Li2 Cu4 P6 O20",
"formula_reduced": "LiCu2P3O10",
"formula_anonymous": "AB2C3D10",
"energy": -222.45696271,
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"spacegroup": 11
},
{
"id": "mp-772727",
"created_at": "2022-09-04T14:45:07.126370Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.697223 0.000000 0.000000\n0.126564 8.630509 0.000000\n0.013917 0.432860 10.000311\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.498073 0.752623 0.374557 Na\n0.501927 0.247377 0.625443 Na\n0.764961 0.911618 0.126137 Li\n0.769274 0.913369 0.629015 Li\n0.970939 0.728483 0.385779 Li\n0.970332 0.730222 0.883099 Li\n0.526981 0.734391 0.881757 Li\n0.473019 0.265609 0.118243 Li\n0.029668 0.269778 0.116901 Li\n0.029061 0.271517 0.614221 Li\n0.230726 0.086631 0.370985 Li\n0.235039 0.088382 0.873863 Li\n0.246822 0.650195 0.109412 Mn\n0.245839 0.645089 0.614318 Mn\n0.754161 0.354911 0.385682 Mn\n0.753178 0.349805 0.890588 Mn\n0.752909 0.591951 0.141784 P\n0.753846 0.592498 0.645763 P\n0.246154 0.407502 0.354237 P\n0.247091 0.408049 0.858216 P\n0.248292 0.962651 0.135116 C\n0.239705 0.956808 0.639912 C\n0.760295 0.043192 0.360088 C\n0.751708 0.037349 0.864884 C\n0.778384 0.899648 0.326477 O\n0.747520 0.891946 0.834011 O\n0.246853 0.922078 0.012687 O\n0.250301 0.921366 0.515328 O\n0.244422 0.856902 0.232172 O\n0.246970 0.848510 0.734402 O\n0.930500 0.687487 0.083093 O\n0.564647 0.688527 0.096996 O\n0.927262 0.697818 0.593766 O\n0.560864 0.679202 0.599696 O\n0.768720 0.581979 0.297521 O\n0.228988 0.574477 0.405941 O\n0.758542 0.579354 0.802537 O\n0.251988 0.577356 0.905196 O\n0.748012 0.422644 0.094804 O\n0.241458 0.420646 0.197463 O\n0.771012 0.425523 0.594059 O\n0.231280 0.418021 0.702479 O\n0.439136 0.320798 0.400304 O\n0.072738 0.302182 0.406234 O\n0.435353 0.311473 0.903004 O\n0.069500 0.312513 0.916907 O\n0.753030 0.151490 0.265598 O\n0.755578 0.143098 0.767828 O\n0.749699 0.078634 0.484672 O\n0.753147 0.077922 0.987313 O\n0.252480 0.108054 0.165989 O\n0.221616 0.100352 0.673523 O\n",
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"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
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{
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"structure_string": "Cr2 Fe2 Co2 O8\n1.0\n-3.016982 3.043195 4.237544\n3.016982 -3.043195 4.237544\n3.016982 3.043195 -4.237544\nCr Fe Co O\n2 2 2 8\ndirect\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.377102 0.127102 0.250000 Fe\n0.622898 0.872898 0.750000 Fe\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.754248 0.734885 0.480637 O\n0.754248 0.273611 0.019363 O\n0.235884 0.741484 0.494401 O\n0.747083 0.741484 0.005599 O\n0.245752 0.265115 0.519363 O\n0.245752 0.726389 0.980637 O\n0.764116 0.258516 0.505599 O\n0.252917 0.258516 0.994401 O\n",
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"spacegroup": 74
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{
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"structure_string": "Mg2 Ti4 O8\n1.0\n-2.945184 3.055960 4.322728\n2.945184 -3.055960 4.322728\n2.945184 3.055960 -4.322728\nMg Ti O\n2 4 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.129052 0.879052 0.250000 Ti\n0.870948 0.120948 0.750000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.739547 0.248352 0.008805 O\n0.750148 0.252601 0.497547 O\n0.739547 0.730743 0.491195 O\n0.255054 0.252601 0.002453 O\n0.744946 0.747399 0.997547 O\n0.249852 0.747399 0.502453 O\n0.260453 0.269257 0.508805 O\n0.260453 0.751648 0.991195 O\n",
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"formula_full": "Mg2 Ti4 O8",
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{
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"structure_string": "Gd2 H12 C8 N2 O18\n1.0\n6.150881 0.000000 0.000000\n0.000000 7.952560 0.000000\n0.000000 7.884636 9.544642\nGd H C N O\n2 12 8 2 18\ndirect\n0.603680 0.500000 0.250000 Gd\n0.396320 0.500000 0.750000 Gd\n0.919709 0.035336 0.302554 H\n0.085276 0.604972 0.169728 H\n0.885444 0.866718 0.821486 H\n0.085276 0.395028 0.330272 H\n0.919709 0.964664 0.197446 H\n0.914724 0.395028 0.830272 H\n0.114556 0.866718 0.321486 H\n0.914724 0.604972 0.669728 H\n0.080291 0.035336 0.802554 H\n0.080291 0.964664 0.697446 H\n0.885444 0.133282 0.678514 H\n0.114556 0.133282 0.178514 H\n0.404422 0.420369 0.042507 C\n0.404422 0.579631 0.457493 C\n0.610382 0.033105 0.013198 C\n0.389618 0.966895 0.986802 C\n0.389618 0.033105 0.513198 C\n0.610382 0.966895 0.486802 C\n0.595578 0.420369 0.542507 C\n0.595578 0.579631 0.957493 C\n0.016505 0.000000 0.250000 N\n0.983495 0.000000 0.750000 N\n0.388838 0.336754 0.169771 O\n0.722850 0.882594 0.117306 O\n0.339096 0.766826 0.070774 O\n0.277150 0.117406 0.882694 O\n0.276664 0.382957 0.979446 O\n0.611162 0.336754 0.669771 O\n0.723336 0.382957 0.479446 O\n0.660904 0.233174 0.929226 O\n0.660904 0.766826 0.570774 O\n0.723336 0.617043 0.020554 O\n0.277150 0.882594 0.617306 O\n0.339096 0.233174 0.429226 O\n0.388838 0.663246 0.330229 O\n0.722850 0.117406 0.382694 O\n0.990424 0.500000 0.250000 O\n0.009576 0.500000 0.750000 O\n0.611162 0.663246 0.830229 O\n0.276664 0.617043 0.520554 O\n",
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{
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],
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{
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"structure_string": "Cr4 Fe2 O8\n1.0\n-3.005127 3.004132 -4.222301\n3.004124 -3.005119 -4.222304\n-3.067282 -3.067298 -4.223007\nCr Fe O\n4 2 8\ndirect\n0.500104 0.499828 0.999278 Cr\n0.000176 0.999896 0.500719 Cr\n0.999260 0.499461 0.000729 Cr\n0.000536 0.500740 0.499276 Cr\n0.375243 0.124758 0.749995 Fe\n0.625891 0.874104 0.249996 Fe\n0.755557 0.734053 0.532164 O\n0.232160 0.254865 0.032668 O\n0.787634 0.265627 0.468033 O\n0.765321 0.287342 0.967344 O\n0.245135 0.267842 0.467329 O\n0.765951 0.744443 0.967834 O\n0.212658 0.734674 0.532663 O\n0.234373 0.712367 0.031972 O\n",
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"density": 4.776641372147173,
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"volume": 155.6266844866852,
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"formula_full": "Cr4 Fe2 O8",
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},
{
"id": "mp-25317",
"created_at": "2022-09-04T14:42:16.191307Z",
"structure_string": "Li3 Cu2 O4\n1.0\n4.731106 2.340147 0.000000\n-4.731106 2.340147 0.000000\n0.000000 1.304411 4.518217\nLi Cu O\n3 2 4\ndirect\n0.462950 0.537050 0.500000 Li\n0.965506 0.034494 0.000000 Li\n0.041394 0.958606 0.500000 Li\n0.744840 0.255160 0.500000 Cu\n0.251354 0.748646 0.000000 Cu\n0.644847 0.879572 0.734737 O\n0.350637 0.124957 0.730874 O\n0.875043 0.649363 0.269126 O\n0.120428 0.355153 0.265263 O\n",
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"formula_full": "Li3 Cu2 O4",
"formula_reduced": "Li3(CuO2)2",
"formula_anonymous": "A2B3C4",
"energy": -47.80231364,
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{
"id": "mp-771267",
"created_at": "2022-09-04T14:42:25.317730Z",
"structure_string": "Li2 Zn2 Fe14 O24\n1.0\n3.021758 5.228613 0.000000\n-3.021758 5.228613 0.000000\n0.000000 0.066607 14.775244\nLi Zn Fe O\n2 2 14 24\ndirect\n0.000466 0.000466 0.751053 Li\n0.333041 0.333041 0.415053 Li\n0.334769 0.334769 0.041915 Zn\n0.169395 0.169395 0.210183 Zn\n0.999360 0.999360 0.998396 Fe\n0.171621 0.661050 0.208573 Fe\n0.673199 0.673199 0.085156 Fe\n0.996314 0.996314 0.379024 Fe\n0.838330 0.838330 0.541644 Fe\n0.659918 0.659918 0.334971 Fe\n0.661050 0.171621 0.208573 Fe\n0.322476 0.839026 0.540173 Fe\n0.839026 0.322476 0.540173 Fe\n0.501025 0.996107 0.873112 Fe\n0.666647 0.666647 0.712220 Fe\n0.501477 0.501477 0.872799 Fe\n0.334092 0.334092 0.664721 Fe\n0.996107 0.501025 0.873112 Fe\n0.836425 0.310693 0.292812 O\n0.014994 0.502949 0.126231 O\n0.498154 0.498154 0.129264 O\n0.339964 0.339964 0.277326 O\n0.664737 0.664737 0.466970 O\n0.839474 0.839474 0.289562 O\n0.997442 0.997442 0.130480 O\n0.310693 0.836425 0.292812 O\n0.509562 0.982431 0.623307 O\n0.693473 0.150367 0.463258 O\n0.502949 0.014994 0.126231 O\n0.150367 0.693473 0.463258 O\n0.365703 0.816130 0.796685 O\n0.150564 0.150564 0.461381 O\n0.817234 0.817234 0.797205 O\n0.001522 0.001522 0.614458 O\n0.173495 0.173495 0.952460 O\n0.332083 0.332083 0.797298 O\n0.509087 0.509087 0.622952 O\n0.652435 0.175085 0.951366 O\n0.982431 0.509562 0.623307 O\n0.175085 0.652435 0.951366 O\n0.816130 0.365703 0.796685 O\n0.667662 0.667662 0.952481 O\n",
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"elements": [
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],
"chemical_system": "Fe-Li-O-Zn",
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"formula_full": "Li2 Zn2 Fe14 O24",
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"formula_anonymous": "ABC7D12",
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{
"id": "mp-768858",
"created_at": "2022-09-04T14:43:34.644080Z",
"structure_string": "Li10 Mn4 P4 C4 O28\n1.0\n6.482867 0.000000 0.000000\n-0.055212 8.525530 0.000000\n-0.008305 -0.698818 10.056475\nLi Mn P C O\n10 4 4 4 28\ndirect\n0.751594 0.091120 0.621190 Li\n0.972056 0.263047 0.879251 Li\n0.528136 0.264279 0.878814 Li\n0.971312 0.266892 0.366861 Li\n0.527824 0.264491 0.367526 Li\n0.456868 0.725918 0.624754 Li\n0.484295 0.736567 0.125886 Li\n0.018376 0.736826 0.127614 Li\n0.245144 0.901195 0.881543 Li\n0.241894 0.899810 0.386911 Li\n0.247371 0.339540 0.605393 Mn\n0.251519 0.339429 0.104916 Mn\n0.752780 0.666139 0.891230 Mn\n0.753704 0.670115 0.404145 Mn\n0.743851 0.412405 0.636058 P\n0.751288 0.418198 0.136512 P\n0.255630 0.583947 0.861477 P\n0.252044 0.585988 0.356151 P\n0.256860 0.038451 0.649229 C\n0.250612 0.037374 0.145920 C\n0.744998 0.960840 0.857439 C\n0.746427 0.964725 0.358102 C\n0.247660 0.068888 0.524976 O\n0.747341 0.104579 0.819827 O\n0.250415 0.068032 0.022742 O\n0.240031 0.158700 0.739133 O\n0.749998 0.105427 0.324698 O\n0.250999 0.156134 0.236846 O\n0.932998 0.316410 0.581747 O\n0.562261 0.302329 0.586213 O\n0.940919 0.324923 0.082112 O\n0.561543 0.324771 0.079816 O\n0.248475 0.416461 0.912661 O\n0.748840 0.430824 0.790882 O\n0.249205 0.419388 0.408283 O\n0.749169 0.431843 0.291583 O\n0.273954 0.563846 0.708927 O\n0.727453 0.576663 0.582764 O\n0.264264 0.569126 0.201495 O\n0.754850 0.588615 0.088001 O\n0.068389 0.686192 0.910650 O\n0.438219 0.686197 0.921089 O\n0.435520 0.689361 0.413063 O\n0.063999 0.688336 0.398277 O\n0.731031 0.845833 0.763326 O\n0.282864 0.901091 0.688440 O\n0.748962 0.843373 0.268052 O\n0.758146 0.925613 0.977424 O\n0.250406 0.895345 0.184069 O\n0.741325 0.928183 0.480823 O\n",
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],
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"formula_full": "Li10 Mn4 P4 C4 O28",
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}
]
}