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{
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"results": [
{
"id": "mp-1192848",
"created_at": "2022-09-04T14:39:08.801182Z",
"structure_string": "U8 Mn1 S17\n1.0\n6.505597 4.156854 -1.323611\n6.505597 -4.156854 -1.323611\n-0.000567 0.000000 -10.293352\nU Mn S\n8 1 17\ndirect\n0.817968 0.301385 0.298635 U\n0.301385 0.817968 0.298635 U\n0.182032 0.698615 0.701365 U\n0.698615 0.182032 0.701365 U\n0.796580 0.796580 0.456313 U\n0.203420 0.203420 0.543687 U\n0.317663 0.317663 0.016402 U\n0.682337 0.682337 0.983598 U\n0.000000 0.000000 0.000000 Mn\n0.179460 0.566830 0.464874 S\n0.566830 0.179460 0.464874 S\n0.820540 0.433170 0.535126 S\n0.433170 0.820540 0.535126 S\n0.942097 0.327361 0.033923 S\n0.327361 0.942097 0.033923 S\n0.057903 0.672639 0.966077 S\n0.672639 0.057903 0.966077 S\n0.941533 0.941533 0.228070 S\n0.058467 0.058467 0.771930 S\n0.788046 0.788046 0.720143 S\n0.211954 0.211954 0.279857 S\n0.698466 0.698466 0.244584 S\n0.301534 0.301534 0.755416 S\n0.478340 0.478340 0.170037 S\n0.521660 0.521660 0.829963 S\n0.000000 0.000000 0.500000 S\n",
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"formula_full": "U8 Mn1 S17",
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"spacegroup": 12
},
{
"id": "mp-1190002",
"created_at": "2022-09-04T14:39:08.833465Z",
"structure_string": "Pr4 Co6 Ge10\n1.0\n5.988405 5.687472 0.000000\n-5.988405 5.687472 0.000000\n0.000000 2.975659 5.090613\nPr Co Ge\n4 6 10\ndirect\n0.871192 0.598082 0.765226 Pr\n0.401918 0.128808 0.734774 Pr\n0.128808 0.401918 0.234774 Pr\n0.598082 0.871192 0.265226 Pr\n0.260163 0.536077 0.614304 Co\n0.463923 0.739837 0.885696 Co\n0.739837 0.463923 0.385696 Co\n0.536077 0.260163 0.114304 Co\n0.002634 0.997366 0.750000 Co\n0.997365 0.002635 0.250000 Co\n0.067112 0.257547 0.834842 Ge\n0.742453 0.932888 0.665158 Ge\n0.932888 0.742453 0.165158 Ge\n0.257547 0.067112 0.334842 Ge\n0.222771 0.777229 0.750000 Ge\n0.777229 0.222771 0.250000 Ge\n0.505200 0.494800 0.750000 Ge\n0.494800 0.505200 0.250000 Ge\n0.769074 0.230926 0.750000 Ge\n0.230926 0.769074 0.250000 Ge\n",
"nsites": 20,
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"elements": [
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"density": 7.870867155267862,
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"volume": 346.76121325273317,
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"formula_full": "Pr4 Co6 Ge10",
"formula_reduced": "Pr2Co3Ge5",
"formula_anonymous": "A2B3C5",
"energy": -119.47539482,
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"updated_at": "2021-11-28T01:34:45.253000Z",
"spacegroup": 15
},
{
"id": "mp-776390",
"created_at": "2022-09-04T14:39:07.480866Z",
"structure_string": "Li4 Nb2 V3 Ni3 O16\n1.0\n5.942105 -0.015847 -0.018811\n-2.984807 5.166322 -0.003327\n-0.031542 -0.024675 9.710340\nLi Nb V Ni O\n4 2 3 3 16\ndirect\n0.323226 0.661420 0.898409 Li\n0.004320 0.000287 0.987917 Li\n0.006361 0.002233 0.494554 Li\n0.664597 0.334163 0.403727 Li\n0.330654 0.664048 0.501528 Nb\n0.695818 0.348152 0.987402 Nb\n0.188345 0.843015 0.220293 V\n0.185863 0.346911 0.218790 V\n0.349868 0.174003 0.726362 V\n0.663669 0.831909 0.207583 Ni\n0.825349 0.659337 0.711731 Ni\n0.825139 0.165523 0.711731 Ni\n0.173896 0.832913 0.591630 O\n0.038833 0.520199 0.335342 O\n0.305266 0.652968 0.104985 O\n0.011193 0.006726 0.304991 O\n0.019544 0.009630 0.799090 O\n0.173371 0.339670 0.591860 O\n0.465884 0.964137 0.337757 O\n0.464236 0.502312 0.337997 O\n0.330347 0.164959 0.102932 O\n0.666114 0.832551 0.583801 O\n0.503424 0.468728 0.850256 O\n0.503300 0.033578 0.849820 O\n0.631566 0.315825 0.608250 O\n0.845193 0.669753 0.096015 O\n0.957647 0.478885 0.847681 O\n0.846977 0.176466 0.095406 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.09407596468050339,
"volume": 297.63181376978014,
"volume_molar": 6.401359561341865,
"formula_full": "Li4 Nb2 V3 Ni3 O16",
"formula_reduced": "Li4Nb2V3Ni3O16",
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"energy": -217.48452125,
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"updated_at": "2021-11-28T01:34:44.298000Z",
"spacegroup": 8
},
{
"id": "mp-1235847",
"created_at": "2022-09-04T14:39:09.124004Z",
"structure_string": "Li1 V1 Fe1 P4 O14\n1.0\n4.899496 -0.028325 0.139964\n-0.059584 8.173564 -0.030802\n-2.098159 0.007979 6.623551\nLi V Fe P O\n1 1 1 4 14\ndirect\n0.653077 0.413229 0.254085 Li\n0.193733 0.503758 0.724054 V\n0.769134 0.999893 0.264466 Fe\n0.365589 0.189560 0.497790 P\n0.213156 0.769630 0.100693 P\n0.733035 0.270050 0.889122 P\n0.600736 0.692178 0.491617 P\n0.975027 0.339944 0.810494 O\n0.129469 0.661903 0.912520 O\n0.139632 0.058238 0.451336 O\n0.247159 0.362703 0.509470 O\n0.423461 0.663176 0.641558 O\n0.538446 0.409300 0.924973 O\n0.553094 0.147194 0.723501 O\n0.403551 0.641367 0.270042 O\n0.403256 0.914372 0.085841 O\n0.564189 0.197023 0.361571 O\n0.694653 0.868010 0.492119 O\n0.836481 0.564020 0.515251 O\n0.846598 0.173919 0.078539 O\n0.952687 0.810433 0.167479 O\n",
"nsites": 21,
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"elements": [
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"P",
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],
"chemical_system": "Fe-Li-O-P-V",
"density": 2.8640549743030075,
"density_atomic": 0.07846435987430313,
"volume": 267.63743480022254,
"volume_molar": 7.6750014524393455,
"formula_full": "Li1 V1 Fe1 P4 O14",
"formula_reduced": "LiVFe(P2O7)2",
"formula_anonymous": "ABCD4E14",
"energy": -164.14045282,
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"updated_at": "2021-11-28T01:34:40.920000Z",
"spacegroup": 1
},
{
"id": "mp-1094065",
"created_at": "2022-09-04T14:39:08.097213Z",
"structure_string": "Sr2 Co2 O5\n1.0\n5.600331 0.000000 0.000000\n0.000000 5.600331 0.000000\n0.000000 0.000000 3.708674\nSr Co O\n2 2 5\ndirect\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.728746 0.271254 0.500000 O\n0.271254 0.728746 0.500000 O\n0.000000 0.000000 0.000000 O\n0.728746 0.728746 0.500000 O\n0.271254 0.271254 0.500000 O\n",
"nsites": 9,
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"elements": [
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],
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"density": 5.3263811464052795,
"density_atomic": 0.07737425091348768,
"volume": 116.31776584257881,
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"formula_full": "Sr2 Co2 O5",
"formula_reduced": "Sr2Co2O5",
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"energy": -61.32133568,
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"updated_at": "2021-11-28T01:34:30.250000Z",
"spacegroup": 123
},
{
"id": "mp-758553",
"created_at": "2022-09-04T14:39:07.181637Z",
"structure_string": "Li4 Ti2 Nb3 Fe3 O16\n1.0\n5.997332 -0.010863 0.027892\n-3.008035 5.225783 -0.008261\n0.041842 0.009701 9.888515\nLi Ti Nb Fe O\n4 2 3 3 16\ndirect\n0.331011 0.663588 0.901347 Li\n0.008068 0.003841 0.998839 Li\n0.024293 0.012409 0.484154 Li\n0.671476 0.336115 0.393259 Li\n0.289316 0.639489 0.485766 Ti\n0.658876 0.327954 0.006858 Ti\n0.638111 0.819929 0.221957 Nb\n0.817014 0.656788 0.718664 Nb\n0.805236 0.161033 0.714103 Nb\n0.182109 0.833567 0.213535 Fe\n0.182736 0.349136 0.213160 Fe\n0.365320 0.168889 0.713737 Fe\n0.162377 0.823717 0.594147 O\n0.044258 0.522372 0.347643 O\n0.335277 0.667049 0.094793 O\n0.994984 0.997924 0.297989 O\n0.000929 0.003142 0.810623 O\n0.158867 0.338216 0.593433 O\n0.491390 0.965599 0.352067 O\n0.491202 0.526831 0.352986 O\n0.342012 0.171372 0.092493 O\n0.669620 0.835321 0.597969 O\n0.525455 0.489764 0.844763 O\n0.523619 0.033440 0.850970 O\n0.690307 0.353770 0.587789 O\n0.813904 0.653830 0.093569 O\n0.967328 0.484358 0.836621 O\n0.814905 0.160855 0.094603 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.429097817450362,
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"volume": 309.5839837226354,
"volume_molar": 6.6584225964973545,
"formula_full": "Li4 Ti2 Nb3 Fe3 O16",
"formula_reduced": "Li4Ti2Nb3Fe3O16",
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"spacegroup": 1
},
{
"id": "mp-758147",
"created_at": "2022-09-04T14:39:08.177832Z",
"structure_string": "Li4 Cu4 P12 O36\n1.0\n7.978694 0.000000 0.000000\n0.000000 8.790893 0.000000\n0.000000 0.000000 12.391293\nLi Cu P O\n4 4 12 36\ndirect\n0.004215 0.363832 0.994709 Li\n0.495785 0.636168 0.494709 Li\n0.504215 0.136168 0.005291 Li\n0.995785 0.863832 0.505291 Li\n0.163266 0.207680 0.624472 Cu\n0.336734 0.792320 0.124472 Cu\n0.663266 0.292320 0.375528 Cu\n0.836734 0.707680 0.875528 Cu\n0.192457 0.002642 0.322342 P\n0.170659 0.491105 0.189515 P\n0.226602 0.681732 0.886525 P\n0.273398 0.318268 0.386525 P\n0.329341 0.508895 0.689515 P\n0.307543 0.997358 0.822342 P\n0.692457 0.497358 0.677658 P\n0.670659 0.008895 0.810485 P\n0.726602 0.818268 0.113475 P\n0.773398 0.181732 0.613475 P\n0.829341 0.991105 0.310485 P\n0.807543 0.502642 0.177658 P\n0.991972 0.578211 0.189049 O\n0.060909 0.599226 0.893826 O\n0.152953 0.399607 0.301583 O\n0.200124 0.386433 0.708907 O\n0.192951 0.845398 0.832139 O\n0.235594 0.938206 0.213265 O\n0.200998 0.908060 0.422476 O\n0.184321 0.384232 0.096239 O\n0.165577 0.300131 0.485423 O\n0.334423 0.699869 0.985423 O\n0.315679 0.615768 0.596239 O\n0.299002 0.091940 0.922476 O\n0.264406 0.061794 0.713265 O\n0.307049 0.154602 0.332139 O\n0.299876 0.613567 0.208907 O\n0.347047 0.600393 0.801583 O\n0.439091 0.400774 0.393826 O\n0.508028 0.421789 0.689049 O\n0.491972 0.921789 0.810951 O\n0.560909 0.900774 0.106174 O\n0.652953 0.100393 0.698417 O\n0.700124 0.113567 0.291093 O\n0.692951 0.654602 0.167861 O\n0.735594 0.561794 0.786735 O\n0.700998 0.591940 0.577524 O\n0.684321 0.115768 0.903761 O\n0.665577 0.199869 0.514577 O\n0.834423 0.800131 0.014577 O\n0.815679 0.884232 0.403761 O\n0.799002 0.408060 0.077524 O\n0.764406 0.438206 0.286735 O\n0.807049 0.345398 0.667861 O\n0.799876 0.886433 0.791093 O\n0.847047 0.899607 0.198417 O\n0.939091 0.099226 0.606174 O\n0.008028 0.078211 0.310951 O\n",
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"elements": [
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"density": 2.3492844265385444,
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"volume": 869.1233732659507,
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"formula_full": "Li4 Cu4 P12 O36",
"formula_reduced": "LiCu(PO3)3",
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"energy": -398.27945432,
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"updated_at": "2021-11-28T01:34:26.604000Z",
"spacegroup": 19
},
{
"id": "mp-1196239",
"created_at": "2022-09-04T14:39:07.051346Z",
"structure_string": "Lu6 Fe12 O24\n1.0\n-2.994087 -5.201923 0.349770\n-2.994087 5.201923 0.349770\n0.015102 0.000000 -16.906500\nLu Fe O\n6 12 24\ndirect\n0.745173 0.745173 0.239199 Lu\n0.254827 0.254827 0.760801 Lu\n0.085889 0.416300 0.253082 Lu\n0.416300 0.085889 0.253082 Lu\n0.914111 0.583700 0.746918 Lu\n0.583700 0.914111 0.746918 Lu\n0.690700 0.026061 0.070860 Fe\n0.026061 0.690700 0.070860 Fe\n0.309300 0.973939 0.929140 Fe\n0.973939 0.309300 0.929140 Fe\n0.138634 0.138634 0.426146 Fe\n0.861366 0.861366 0.573854 Fe\n0.354324 0.354324 0.070586 Fe\n0.645676 0.645676 0.929414 Fe\n0.478760 0.808839 0.428205 Fe\n0.808839 0.478760 0.428205 Fe\n0.521240 0.191161 0.571795 Fe\n0.191161 0.521240 0.571795 Fe\n0.202578 0.202578 0.552635 O\n0.797422 0.797422 0.447365 O\n0.387511 0.387511 0.190759 O\n0.612489 0.612489 0.809241 O\n0.694607 0.694607 0.065190 O\n0.305393 0.305393 0.934810 O\n0.014694 0.353314 0.055420 O\n0.353314 0.014694 0.055420 O\n0.985306 0.646686 0.944580 O\n0.646686 0.985306 0.944580 O\n0.769868 0.446581 0.310944 O\n0.446581 0.769868 0.310944 O\n0.230132 0.553419 0.689056 O\n0.553419 0.230132 0.689056 O\n0.090295 0.090295 0.308343 O\n0.909705 0.909705 0.691657 O\n0.144699 0.496770 0.440240 O\n0.496770 0.144699 0.440240 O\n0.855301 0.503230 0.559760 O\n0.503230 0.855301 0.559760 O\n0.073846 0.728399 0.188983 O\n0.728399 0.073846 0.188983 O\n0.926154 0.271601 0.811017 O\n0.271601 0.926154 0.811017 O\n",
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"volume": 526.5828586492954,
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"formula_full": "Lu6 Fe12 O24",
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},
{
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}