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{
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"results": [
{
"id": "mp-757908",
"created_at": "2022-09-04T14:39:41.330182Z",
"structure_string": "Li4 Fe4 P8 O28\n1.0\n8.416126 0.000000 0.000000\n0.000000 6.958495 0.000000\n0.000000 3.402175 8.688983\nLi Fe P O\n4 4 8 28\ndirect\n0.575898 0.192198 0.910958 Li\n0.075898 0.807802 0.589042 Li\n0.924102 0.192198 0.410958 Li\n0.424102 0.807802 0.089042 Li\n0.932081 0.310145 0.807206 Fe\n0.432081 0.689855 0.692794 Fe\n0.567919 0.310145 0.307206 Fe\n0.067919 0.689855 0.192794 Fe\n0.717929 0.527063 0.529972 P\n0.217929 0.472937 0.970028 P\n0.736984 0.932219 0.241948 P\n0.236984 0.067781 0.258052 P\n0.763016 0.932219 0.741948 P\n0.263016 0.067781 0.758052 P\n0.782071 0.527063 0.029972 P\n0.282071 0.472937 0.470028 P\n0.582686 0.500298 0.645476 O\n0.881666 0.521870 0.607488 O\n0.781209 0.366332 0.951527 O\n0.281209 0.633668 0.548473 O\n0.381666 0.478130 0.892512 O\n0.691745 0.749350 0.403677 O\n0.082686 0.499702 0.854524 O\n0.243836 0.878067 0.208950 O\n0.902548 0.880149 0.195847 O\n0.609880 0.949681 0.124909 O\n0.808255 0.749350 0.903677 O\n0.109880 0.050319 0.375091 O\n0.256164 0.878067 0.708950 O\n0.597452 0.880149 0.695847 O\n0.402548 0.119851 0.304153 O\n0.743836 0.121933 0.291050 O\n0.890120 0.949681 0.624909 O\n0.191745 0.250650 0.096323 O\n0.390120 0.050319 0.875091 O\n0.097452 0.119851 0.804153 O\n0.756164 0.121933 0.791050 O\n0.917314 0.500298 0.145476 O\n0.308255 0.250650 0.596323 O\n0.618334 0.521870 0.107488 O\n0.718791 0.366332 0.451527 O\n0.218791 0.633668 0.048473 O\n0.118334 0.478130 0.392512 O\n0.417314 0.499702 0.354524 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.0900439102772386,
"density_atomic": 0.08646815266355093,
"volume": 508.8578701479232,
"volume_molar": 6.9645766383286265,
"formula_full": "Li4 Fe4 P8 O28",
"formula_reduced": "LiFeP2O7",
"formula_anonymous": "ABC2D7",
"energy": -332.59707189,
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"band_gap": 2.2834,
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"updated_at": "2021-11-28T01:34:32.413000Z",
"spacegroup": 14
},
{
"id": "mp-757844",
"created_at": "2022-09-04T14:48:23.639931Z",
"structure_string": "Li10 Sn2 P8 O28\n1.0\n7.162711 0.000000 0.000000\n3.073830 8.125679 0.000000\n2.059788 1.545160 9.382649\nLi Sn P O\n10 2 8 28\ndirect\n0.332230 0.187581 0.276210 Li\n0.280918 0.259873 0.571444 Li\n0.750556 0.269166 0.093700 Li\n0.039928 0.497663 0.142421 Li\n0.424467 0.484470 0.351939 Li\n0.575533 0.515530 0.648061 Li\n0.960072 0.502337 0.857579 Li\n0.249444 0.730834 0.906300 Li\n0.719082 0.740127 0.428556 Li\n0.667770 0.812419 0.723790 Li\n0.866118 0.134567 0.761727 Sn\n0.133882 0.865433 0.238273 Sn\n0.167844 0.129115 0.969147 P\n0.696071 0.101880 0.457901 P\n0.407133 0.345232 0.945171 P\n0.882373 0.367211 0.429706 P\n0.117627 0.632789 0.570294 P\n0.592867 0.654768 0.054829 P\n0.303929 0.898120 0.542099 P\n0.832156 0.870885 0.030853 P\n0.212572 0.051329 0.617337 O\n0.096214 0.153410 0.126683 O\n0.782805 0.049855 0.047948 O\n0.683570 0.055950 0.622412 O\n0.009701 0.254474 0.873898 O\n0.496601 0.224122 0.410471 O\n0.369305 0.180452 0.915362 O\n0.084130 0.367795 0.342578 O\n0.452668 0.312939 0.096657 O\n0.858143 0.199591 0.399621 O\n0.590198 0.351658 0.828117 O\n0.877684 0.342208 0.593990 O\n0.216381 0.496582 0.923588 O\n0.299294 0.479857 0.606656 O\n0.700706 0.520143 0.393344 O\n0.783619 0.503418 0.076412 O\n0.122316 0.657792 0.406010 O\n0.409802 0.648342 0.171883 O\n0.141857 0.800409 0.600379 O\n0.547332 0.687061 0.903343 O\n0.915870 0.632205 0.657422 O\n0.630695 0.819548 0.084638 O\n0.503399 0.775878 0.589529 O\n0.990299 0.745526 0.126102 O\n0.316430 0.944050 0.377588 O\n0.217195 0.950145 0.952052 O\n0.903786 0.846590 0.873317 O\n0.787428 0.948671 0.382663 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.0487068398136716,
"density_atomic": 0.0878979359669407,
"volume": 546.0879083446656,
"volume_molar": 6.851288023719906,
"formula_full": "Li10 Sn2 P8 O28",
"formula_reduced": "Li5Sn(P2O7)2",
"formula_anonymous": "AB4C5D14",
"energy": -332.6040183,
"energy_per_atom": -6.92925038125,
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"updated_at": "2021-11-28T01:38:59.761000Z",
"spacegroup": 2
},
{
"id": "mp-1214469",
"created_at": "2022-09-04T14:45:20.831243Z",
"structure_string": "Ca3 Cd3 N12 O36\n1.0\n3.847292 -6.663706 0.000000\n3.847292 6.663706 0.000000\n0.000000 0.000000 17.517859\nCa Cd N O\n3 3 12 36\ndirect\n0.491190 0.000000 0.833333 Ca\n0.000000 0.491190 0.166667 Ca\n0.508810 0.508810 0.500000 Ca\n0.996357 0.000000 0.333333 Cd\n0.000000 0.996357 0.666667 Cd\n0.003643 0.003643 0.000000 Cd\n0.317190 0.262420 0.774254 N\n0.737580 0.054770 0.107588 N\n0.262420 0.317190 0.225746 N\n0.945230 0.682810 0.440921 N\n0.054770 0.737580 0.892412 N\n0.682810 0.945230 0.559079 N\n0.319676 0.100640 0.561149 N\n0.899360 0.219036 0.894482 N\n0.100640 0.319676 0.438851 N\n0.780964 0.680324 0.227815 N\n0.219036 0.899360 0.105518 N\n0.680324 0.780964 0.772185 N\n0.075987 0.293228 0.919735 O\n0.706772 0.782760 0.253069 O\n0.293228 0.075987 0.080265 O\n0.217240 0.924013 0.586402 O\n0.782760 0.706772 0.746931 O\n0.924013 0.217240 0.413598 O\n0.152277 0.454415 0.487497 O\n0.545585 0.697862 0.820830 O\n0.454415 0.152277 0.512503 O\n0.302138 0.847723 0.154163 O\n0.697862 0.545585 0.179170 O\n0.847723 0.302138 0.845837 O\n0.214048 0.329329 0.750067 O\n0.670671 0.884719 0.083401 O\n0.329329 0.214048 0.249933 O\n0.115281 0.785952 0.416734 O\n0.884719 0.670671 0.916599 O\n0.785952 0.115281 0.583266 O\n0.478753 0.281030 0.885692 O\n0.718970 0.197723 0.219026 O\n0.281030 0.478753 0.114308 O\n0.802277 0.521247 0.552359 O\n0.197723 0.718970 0.780974 O\n0.521247 0.802277 0.447641 O\n0.278086 0.235942 0.587325 O\n0.764058 0.042144 0.920659 O\n0.235942 0.278086 0.412675 O\n0.957856 0.721914 0.253992 O\n0.042144 0.764058 0.079341 O\n0.721914 0.957856 0.746008 O\n0.275274 0.086352 0.751927 O\n0.913648 0.188922 0.085261 O\n0.086352 0.275274 0.248073 O\n0.811078 0.724726 0.418594 O\n0.188922 0.913648 0.914739 O\n0.724726 0.811078 0.581406 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Ca",
"Cd",
"N",
"O"
],
"chemical_system": "Ca-Cd-N-O",
"density": 2.2212641057509157,
"density_atomic": 0.0601190017049883,
"volume": 898.2185077687245,
"volume_molar": 10.017033864852616,
"formula_full": "Ca3 Cd3 N12 O36",
"formula_reduced": "CaCd(NO3)4",
"formula_anonymous": "ABC4D12",
"energy": -332.61385275000004,
"energy_per_atom": -6.159515791666667,
"energy_above_hull": null,
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"energy_uncorrected": -307.88185275,
"band_gap": 0.9061,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.284000Z",
"spacegroup": 152
},
{
"id": "mp-1379381",
"created_at": "2022-09-04T14:42:21.533245Z",
"structure_string": "Si8 W4 O28\n1.0\n3.973171 8.610957 0.000000\n-3.973171 8.610957 0.000000\n0.000000 5.650557 8.713360\nSi W O\n8 4 28\ndirect\n0.527082 0.134321 0.658690 Si\n0.134321 0.527082 0.158690 Si\n0.534210 0.190274 0.109542 Si\n0.190274 0.534210 0.609542 Si\n0.865679 0.472918 0.841310 Si\n0.465790 0.809726 0.890458 Si\n0.809726 0.465790 0.390458 Si\n0.472918 0.865679 0.341310 Si\n0.794003 0.205997 0.750000 W\n0.205997 0.794003 0.250000 W\n0.000000 0.000000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.886982 0.259854 0.373520 O\n0.955373 0.922230 0.394423 O\n0.428468 0.733497 0.085267 O\n0.922230 0.955373 0.894423 O\n0.257563 0.908431 0.333765 O\n0.011512 0.510475 0.671837 O\n0.733497 0.428468 0.585267 O\n0.091569 0.742437 0.166235 O\n0.988488 0.489525 0.328163 O\n0.628881 0.643832 0.318838 O\n0.044627 0.077770 0.605577 O\n0.742437 0.091569 0.666235 O\n0.489525 0.988488 0.828163 O\n0.259854 0.886982 0.873520 O\n0.643832 0.628881 0.818838 O\n0.908431 0.257563 0.833765 O\n0.895738 0.430198 0.992068 O\n0.371119 0.356168 0.681162 O\n0.569802 0.104262 0.507932 O\n0.356168 0.371119 0.181162 O\n0.510475 0.011512 0.171837 O\n0.077770 0.044627 0.105577 O\n0.430198 0.895738 0.492068 O\n0.571532 0.266503 0.914733 O\n0.104262 0.569802 0.007932 O\n0.266503 0.571532 0.414733 O\n0.740146 0.113018 0.126480 O\n0.113018 0.740146 0.626480 O\n",
"nsites": 40,
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"elements": [
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"W",
"O"
],
"chemical_system": "O-Si-W",
"density": 3.9215324331546197,
"density_atomic": 0.06708967075500702,
"volume": 596.2169667826955,
"volume_molar": 8.976256243664093,
"formula_full": "Si8 W4 O28",
"formula_reduced": "Si2WO7",
"formula_anonymous": "AB2C7",
"energy": -332.61603120000007,
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"band_gap": 0.6284000000000001,
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"updated_at": "2021-11-28T01:35:43.121000Z",
"spacegroup": 15
},
{
"id": "mp-29833",
"created_at": "2022-09-04T14:41:46.471061Z",
"structure_string": "Bi8 Se12 O36\n1.0\n4.785175 0.000000 0.000000\n0.000000 13.727543 0.000000\n0.000000 7.151188 13.832088\nBi Se O\n8 12 36\ndirect\n0.367454 0.652037 0.655398 Bi\n0.867454 0.347963 0.844602 Bi\n0.632546 0.347963 0.344602 Bi\n0.132546 0.652037 0.155398 Bi\n0.364626 0.832357 0.309294 Bi\n0.864626 0.167643 0.190706 Bi\n0.635374 0.167643 0.690706 Bi\n0.135374 0.832357 0.809294 Bi\n0.289217 0.430919 0.623942 Se\n0.789217 0.569081 0.876058 Se\n0.710783 0.569081 0.376058 Se\n0.210783 0.430919 0.123942 Se\n0.384784 0.173941 0.018235 Se\n0.884784 0.826059 0.481765 Se\n0.615216 0.826059 0.981765 Se\n0.115216 0.173941 0.518235 Se\n0.408273 0.070644 0.368358 Se\n0.908273 0.929356 0.131642 Se\n0.591727 0.929356 0.631642 Se\n0.091727 0.070644 0.868358 Se\n0.252529 0.814782 0.989104 O\n0.752529 0.185218 0.510896 O\n0.747471 0.185218 0.010896 O\n0.247471 0.814782 0.489104 O\n0.460116 0.798429 0.705409 O\n0.960116 0.201571 0.794591 O\n0.539884 0.201571 0.294591 O\n0.039884 0.798429 0.205409 O\n0.462649 0.989313 0.699748 O\n0.962649 0.010687 0.800252 O\n0.537351 0.010687 0.300252 O\n0.037351 0.989313 0.199748 O\n0.452391 0.556629 0.566615 O\n0.952391 0.443371 0.933385 O\n0.547609 0.443371 0.433385 O\n0.047609 0.556629 0.066615 O\n0.436216 0.656804 0.316470 O\n0.936216 0.343196 0.183530 O\n0.563784 0.343196 0.683530 O\n0.063784 0.656804 0.816470 O\n0.056909 0.086024 0.341933 O\n0.556909 0.913976 0.158067 O\n0.943091 0.913976 0.658067 O\n0.443091 0.086024 0.841933 O\n0.153959 0.456884 0.717455 O\n0.653959 0.543116 0.782545 O\n0.846041 0.543116 0.282545 O\n0.346041 0.456884 0.217455 O\n0.192239 0.290358 0.410291 O\n0.692239 0.709642 0.089709 O\n0.807761 0.709642 0.589709 O\n0.307761 0.290358 0.910291 O\n0.171498 0.212787 0.608102 O\n0.671498 0.787213 0.891898 O\n0.828502 0.787213 0.391898 O\n0.328502 0.212787 0.108102 O\n",
"nsites": 56,
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"elements": [
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],
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"density": 5.839666020177362,
"density_atomic": 0.06163248034309721,
"volume": 908.6118177989564,
"volume_molar": 9.771050469615693,
"formula_full": "Bi8 Se12 O36",
"formula_reduced": "Bi2(SeO3)3",
"formula_anonymous": "A2B3C9",
"energy": -332.63746139000006,
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"updated_at": "2021-11-28T01:35:24.092000Z",
"spacegroup": 14
},
{
"id": "mp-1570791",
"created_at": "2022-09-04T14:41:04.608165Z",
"structure_string": "Sr6 La2 Ti4 Mn4 O24\n1.0\n3.983334 -0.004506 3.914808\n-3.980691 7.785607 3.903541\n-3.964569 -7.778562 3.905099\nSr La Ti Mn O\n6 2 4 4 24\ndirect\n0.999731 0.374982 0.124990 Sr\n0.500282 0.875001 0.124993 Sr\n0.001346 0.624115 0.871748 Sr\n0.501447 0.124069 0.871704 Sr\n0.498666 0.625865 0.378219 Sr\n0.998554 0.125903 0.378255 Sr\n0.499503 0.374895 0.624966 La\n0.000483 0.875062 0.625007 La\n0.501006 0.500056 0.999207 Ti\n0.000808 0.000070 0.999241 Ti\n0.499247 0.249830 0.250578 Ti\n0.999065 0.749799 0.250573 Ti\n0.499243 0.999244 0.500622 Mn\n0.000758 0.250751 0.749338 Mn\n0.999012 0.499334 0.500739 Mn\n0.501009 0.750620 0.749273 Mn\n0.249880 0.624906 0.624916 O\n0.749819 0.124870 0.624880 O\n0.000774 0.375010 0.625024 O\n0.499309 0.874947 0.624874 O\n0.750579 0.624718 0.624744 O\n0.250776 0.124626 0.624643 O\n0.249983 0.125074 0.125081 O\n0.749996 0.625090 0.125098 O\n0.500338 0.375087 0.125174 O\n0.999563 0.875012 0.125023 O\n0.749853 0.125086 0.125083 O\n0.249820 0.625117 0.125113 O\n0.749582 0.876243 0.868829 O\n0.250554 0.375883 0.868761 O\n0.750548 0.373833 0.381266 O\n0.249622 0.874231 0.381357 O\n0.002106 0.623799 0.379523 O\n0.502513 0.123722 0.379475 O\n0.497873 0.626259 0.870540 O\n0.997500 0.126283 0.870562 O\n0.263912 0.370531 0.379353 O\n0.762889 0.870318 0.379108 O\n0.235599 0.879726 0.870903 O\n0.736452 0.380032 0.871215 O\n",
"nsites": 40,
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"elements": [
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"density": 5.4837824378959805,
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"volume": 484.1119812525835,
"volume_molar": 7.288476236763848,
"formula_full": "Sr6 La2 Ti4 Mn4 O24",
"formula_reduced": "Sr3LaTi2Mn2O12",
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"energy": -332.63976636,
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"updated_at": "2021-11-28T01:35:22.974000Z",
"spacegroup": 12
},
{
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