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{
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"results": [
{
"id": "mp-1026731",
"created_at": "2022-09-04T14:41:01.018675Z",
"structure_string": "Cs1 Rb1 Mg14\n1.0\n6.741929 0.025673 0.000000\n-3.348731 5.800172 0.000000\n0.000000 0.000000 11.293229\nCs Rb Mg\n1 1 14\ndirect\n0.287739 0.893869 0.125000 Cs\n0.281591 0.390795 0.125000 Rb\n0.101392 0.300695 0.625000 Mg\n0.101762 0.800881 0.625000 Mg\n0.784052 0.394590 0.125000 Mg\n0.645300 0.322786 0.625000 Mg\n0.784052 0.889461 0.125000 Mg\n0.645300 0.822513 0.625000 Mg\n0.296924 0.151254 0.422890 Mg\n0.296924 0.151254 0.827110 Mg\n0.296924 0.645671 0.422890 Mg\n0.296924 0.645671 0.827110 Mg\n0.797497 0.148749 0.379042 Mg\n0.797497 0.148749 0.870958 Mg\n0.793062 0.646531 0.380342 Mg\n0.793062 0.646531 0.869658 Mg\n",
"nsites": 16,
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"elements": [
"Cs",
"Rb",
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],
"chemical_system": "Cs-Mg-Rb",
"density": 2.095977965211099,
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"volume": 442.58525588983724,
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"formula_full": "Cs1 Rb1 Mg14",
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"total_magnetization": 1.87e-05,
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"updated_at": "2021-11-28T01:35:09.543000Z",
"spacegroup": 38
},
{
"id": "mp-1227575",
"created_at": "2022-09-04T14:41:01.079585Z",
"structure_string": "Ca4 Mn2 Ru2 O12\n1.0\n5.674009 0.000000 0.000000\n0.000000 5.514133 0.000000\n0.000000 5.413858 7.536231\nCa Mn Ru O\n4 2 2 12\ndirect\n0.444466 0.261660 0.749493 Ca\n0.944466 0.738340 0.750507 Ca\n0.555534 0.738340 0.250507 Ca\n0.055534 0.261660 0.249493 Ca\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.712771 0.643972 0.548081 O\n0.212771 0.356028 0.951919 O\n0.305094 0.741564 0.047722 O\n0.805094 0.258436 0.452278 O\n0.287229 0.356028 0.451919 O\n0.787229 0.643972 0.048081 O\n0.694906 0.258436 0.952278 O\n0.194906 0.741564 0.547722 O\n0.029901 0.151949 0.753339 O\n0.529901 0.848051 0.746661 O\n0.970099 0.848051 0.246661 O\n0.470099 0.151949 0.253339 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Ru",
"O"
],
"chemical_system": "Ca-Mn-O-Ru",
"density": 4.6784882975720254,
"density_atomic": 0.08482200546705077,
"volume": 235.78787002117076,
"volume_molar": 7.099738713840372,
"formula_full": "Ca4 Mn2 Ru2 O12",
"formula_reduced": "Ca2MnRuO6",
"formula_anonymous": "ABC2D6",
"energy": -152.15472402,
"energy_per_atom": -7.607736201,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -140.57472402,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.1036916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.303000Z",
"spacegroup": 14
},
{
"id": "mp-5419",
"created_at": "2022-09-04T14:41:01.116397Z",
"structure_string": "Li1 Ga2 Ir1\n1.0\n0.000000 3.050575 3.050575\n3.050575 0.000000 3.050575\n3.050575 3.050575 0.000000\nLi Ga Ir\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Ga\n0.750000 0.750000 0.750000 Ga\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ga",
"Ir"
],
"chemical_system": "Ga-Ir-Li",
"density": 9.902983730614379,
"density_atomic": 0.07045062904201845,
"volume": 56.77734967581771,
"volume_molar": 8.548029793187865,
"formula_full": "Li1 Ga2 Ir1",
"formula_reduced": "LiGa2Ir",
"formula_anonymous": "ABC2",
"energy": -18.80906456,
"energy_per_atom": -4.70226614,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -18.80906456,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000144,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.386000Z",
"spacegroup": 225
},
{
"id": "mp-561308",
"created_at": "2022-09-04T14:41:50.315024Z",
"structure_string": "Cu4 H56 C12 N4 Cl12 O8\n1.0\n7.928578 0.000000 0.000000\n0.000000 7.678010 0.000000\n0.000000 0.794537 16.950487\nCu H C N Cl O\n4 56 12 4 12 8\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.797566 0.531358 0.694553 H\n0.394826 0.898297 0.267948 H\n0.881060 0.415784 0.235591 H\n0.381060 0.584216 0.264409 H\n0.018507 0.373394 0.631488 H\n0.812183 0.403135 0.485524 H\n0.318447 0.597292 0.714066 H\n0.053134 0.241175 0.720114 H\n0.311015 0.900263 0.018837 H\n0.225711 0.016660 0.310506 H\n0.725711 0.983340 0.189494 H\n0.687817 0.403135 0.985524 H\n0.804124 0.084078 0.782932 H\n0.946866 0.758825 0.279886 H\n0.446866 0.241175 0.220114 H\n0.681553 0.402708 0.285934 H\n0.309799 0.433183 0.961149 H\n0.181553 0.597292 0.214066 H\n0.702434 0.531358 0.194553 H\n0.809799 0.566817 0.538851 H\n0.312183 0.596865 0.014476 H\n0.688985 0.099737 0.981163 H\n0.765911 0.271186 0.129778 H\n0.188985 0.900263 0.518837 H\n0.618940 0.415784 0.735591 H\n0.894826 0.101703 0.232052 H\n0.808484 0.929265 0.538584 H\n0.811015 0.099737 0.481163 H\n0.481493 0.373394 0.131488 H\n0.691516 0.929265 0.038584 H\n0.981493 0.626606 0.368512 H\n0.105174 0.898297 0.767948 H\n0.190201 0.433183 0.461149 H\n0.690201 0.566817 0.038851 H\n0.297566 0.468642 0.805447 H\n0.265911 0.728814 0.370222 H\n0.274289 0.016660 0.810506 H\n0.991319 0.859707 0.371226 H\n0.234089 0.728814 0.870222 H\n0.195876 0.915922 0.217068 H\n0.553134 0.758825 0.779886 H\n0.605174 0.101703 0.732052 H\n0.191516 0.070735 0.461416 H\n0.118940 0.584216 0.764409 H\n0.774289 0.983340 0.689494 H\n0.304124 0.915922 0.717068 H\n0.818447 0.402708 0.785934 H\n0.008681 0.140293 0.628774 H\n0.518507 0.626606 0.868512 H\n0.491319 0.140293 0.128774 H\n0.308484 0.070735 0.961416 H\n0.508681 0.859707 0.871226 H\n0.734089 0.271186 0.629778 H\n0.695876 0.084078 0.282932 H\n0.187817 0.596865 0.514476 H\n0.202434 0.468642 0.305447 H\n0.255963 0.585980 0.771668 C\n0.516393 0.252745 0.164332 C\n0.983607 0.252745 0.664332 C\n0.483607 0.747255 0.835668 C\n0.016393 0.747255 0.335668 C\n0.755963 0.414020 0.728332 C\n0.244037 0.585980 0.271668 C\n0.757929 0.093854 0.225134 C\n0.257929 0.906146 0.274866 C\n0.242071 0.906146 0.774866 C\n0.744037 0.414020 0.228332 C\n0.742071 0.093854 0.725134 C\n0.200349 0.741886 0.317172 N\n0.700349 0.258114 0.182828 N\n0.799651 0.258114 0.682828 N\n0.299651 0.741886 0.817172 N\n0.004755 0.255483 0.421900 Cl\n0.007158 0.790221 0.099209 Cl\n0.992842 0.209779 0.900791 Cl\n0.507158 0.209779 0.400791 Cl\n0.492842 0.790221 0.599209 Cl\n0.579491 0.693728 0.399728 Cl\n0.504755 0.744517 0.078100 Cl\n0.920509 0.693728 0.899728 Cl\n0.079491 0.306272 0.100272 Cl\n0.495245 0.255483 0.921900 Cl\n0.995245 0.744517 0.578100 Cl\n0.420509 0.306272 0.600272 Cl\n0.247748 0.542891 0.971653 O\n0.255451 0.962331 0.476469 O\n0.747748 0.457109 0.528347 O\n0.752252 0.457109 0.028347 O\n0.244549 0.962331 0.976469 O\n0.744549 0.037669 0.523531 O\n0.252252 0.542891 0.471653 O\n0.755451 0.037669 0.023531 O\n",
"nsites": 96,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Cu-H-N-O",
"density": 1.7125857772571382,
"density_atomic": 0.09303472457097928,
"volume": 1031.8727812942404,
"volume_molar": 6.473003266006887,
"formula_full": "Cu4 H56 C12 N4 Cl12 O8",
"formula_reduced": "CuH14C3NCl3O2",
"formula_anonymous": "ABC2D3E3F14",
"energy": -473.13228749,
"energy_per_atom": -4.928461328020833,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -458.82428749,
"band_gap": 0.458,
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"is_magnetic": true,
"total_magnetization": 3.9987838,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.026000Z",
"spacegroup": 14
},
{
"id": "mp-1324282",
"created_at": "2022-09-04T14:41:00.891252Z",
"structure_string": "Li2 Mn8 P14 O48\n1.0\n10.390409 0.000000 0.000000\n-2.893775 10.209585 0.000000\n-3.461725 -5.251976 8.776710\nLi Mn P O\n2 8 14 48\ndirect\n0.445671 0.834868 0.572149 Li\n0.554329 0.165132 0.427851 Li\n0.498681 0.105137 0.744602 Mn\n0.987570 0.624234 0.070857 Mn\n0.493615 0.334322 0.897730 Mn\n0.014229 0.182790 0.416134 Mn\n0.985771 0.817210 0.583866 Mn\n0.506385 0.665678 0.102270 Mn\n0.012430 0.375766 0.929143 Mn\n0.501319 0.894863 0.255398 Mn\n0.230706 0.205573 0.764574 P\n0.807838 0.386959 0.428612 P\n0.802833 0.065768 0.273874 P\n0.739935 0.987674 0.756666 P\n0.742894 0.606713 0.527816 P\n0.266293 0.810200 0.110125 P\n0.252361 0.445715 0.048281 P\n0.747639 0.554285 0.951719 P\n0.733707 0.189800 0.889875 P\n0.257106 0.393287 0.472184 P\n0.260065 0.012326 0.243334 P\n0.197167 0.934232 0.726126 P\n0.192162 0.613041 0.571388 P\n0.769294 0.794427 0.235426 P\n0.135429 0.790887 0.869927 O\n0.377277 0.008300 0.634617 O\n0.884841 0.765706 0.134357 O\n0.360324 0.933643 0.945370 O\n0.630728 0.272363 0.531411 O\n0.832433 0.449141 0.267606 O\n0.344344 0.406604 0.928932 O\n0.836366 0.525440 0.465017 O\n0.364798 0.201857 0.791695 O\n0.630769 0.016016 0.697351 O\n0.682612 0.667631 0.413114 O\n0.855288 0.950575 0.225253 O\n0.864110 0.082178 0.376496 O\n0.600970 0.497245 0.681117 O\n0.127958 0.473214 0.007952 O\n0.914825 0.325948 0.454413 O\n0.127622 0.676988 0.147709 O\n0.659139 0.843921 0.904028 O\n0.810063 0.123841 0.784652 O\n0.853973 0.746437 0.509485 O\n0.881865 0.002822 0.626701 O\n0.627285 0.235544 0.831763 O\n0.171535 0.311568 0.209890 O\n0.637196 0.412432 0.969977 O\n0.362804 0.587568 0.030023 O\n0.828465 0.688432 0.790110 O\n0.372715 0.764456 0.168237 O\n0.118135 0.997178 0.373299 O\n0.146027 0.253563 0.490515 O\n0.189937 0.876159 0.215348 O\n0.340861 0.156079 0.095972 O\n0.872378 0.323012 0.852291 O\n0.085175 0.674052 0.545587 O\n0.872042 0.526786 0.992048 O\n0.399030 0.502755 0.318883 O\n0.135890 0.917822 0.623504 O\n0.144712 0.049425 0.774747 O\n0.317388 0.332369 0.586886 O\n0.369231 0.983984 0.302649 O\n0.635202 0.798143 0.208305 O\n0.163634 0.474560 0.534983 O\n0.655656 0.593396 0.071068 O\n0.167567 0.550859 0.732394 O\n0.369272 0.727637 0.468589 O\n0.639676 0.066357 0.054630 O\n0.115159 0.234294 0.865643 O\n0.622723 0.991700 0.365383 O\n0.864571 0.209113 0.130073 O\n",
"nsites": 72,
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"elements": [
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"Mn",
"P",
"O"
],
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"density": 2.951698878575017,
"density_atomic": 0.07733213767664698,
"volume": 931.0488777777936,
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"formula_full": "Li2 Mn8 P14 O48",
"formula_reduced": "LiMn4P7O24",
"formula_anonymous": "AB4C7D24",
"energy": -119.04326018,
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"updated_at": "2021-11-28T01:35:07.804000Z",
"spacegroup": 2
},
{
"id": "mp-568681",
"created_at": "2022-09-04T14:41:00.904560Z",
"structure_string": "Mg16 B2 Pt8\n1.0\n0.000000 6.167026 6.167026\n6.167026 0.000000 6.167026\n6.167026 6.167026 0.000000\nMg B Pt\n16 2 8\ndirect\n0.449854 0.050146 0.050146 Mg\n0.449854 0.449854 0.050146 Mg\n0.199854 0.800146 0.800146 Mg\n0.625000 0.125000 0.625000 Mg\n0.199854 0.800146 0.199854 Mg\n0.800146 0.800146 0.199854 Mg\n0.800146 0.199854 0.199854 Mg\n0.050146 0.449854 0.050146 Mg\n0.625000 0.625000 0.125000 Mg\n0.449854 0.050146 0.449854 Mg\n0.050146 0.050146 0.449854 Mg\n0.800146 0.199854 0.800146 Mg\n0.625000 0.625000 0.625000 Mg\n0.199854 0.199854 0.800146 Mg\n0.125000 0.625000 0.625000 Mg\n0.050146 0.449854 0.449854 Mg\n0.750000 0.750000 0.750000 B\n0.500000 0.500000 0.500000 B\n0.400745 0.797765 0.400745 Pt\n0.400745 0.400745 0.400745 Pt\n0.797765 0.400745 0.400745 Pt\n0.452235 0.849255 0.849255 Pt\n0.849255 0.452235 0.849255 Pt\n0.849255 0.849255 0.452235 Pt\n0.849255 0.849255 0.849255 Pt\n0.400745 0.400745 0.797765 Pt\n",
"nsites": 26,
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"elements": [
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"B",
"Pt"
],
"chemical_system": "B-Mg-Pt",
"density": 6.977771213232207,
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"volume": 469.09125192569735,
"volume_molar": 10.865129032235272,
"formula_full": "Mg16 B2 Pt8",
"formula_reduced": "Mg8BPt4",
"formula_anonymous": "AB4C8",
"energy": -104.79276908,
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"updated_at": "2021-11-28T01:35:08.894000Z",
"spacegroup": 227
},
{
"id": "mp-1247637",
"created_at": "2022-09-04T14:41:00.914846Z",
"structure_string": "Ca4 Mn2 Al2 O11\n1.0\n-3.736475 -3.736475 0.000000\n-3.736475 3.736475 0.000000\n0.000000 0.000000 -7.681409\nCa Mn Al O\n4 2 2 11\ndirect\n0.500000 0.000000 0.750000 Ca\n0.500000 0.000000 0.250000 Ca\n0.000000 0.500000 0.750000 Ca\n0.000000 0.500000 0.250000 Ca\n0.500000 0.500000 0.990942 Mn\n0.500000 0.500000 0.509058 Mn\n0.000000 0.000000 0.022763 Al\n0.000000 0.000000 0.477237 Al\n0.000000 0.000000 0.250000 O\n0.500000 0.500000 0.750000 O\n0.500000 0.500000 0.250000 O\n0.757224 0.757224 0.980105 O\n0.757224 0.757224 0.519895 O\n0.242776 0.242776 0.980105 O\n0.242776 0.242776 0.519895 O\n0.757224 0.242776 0.980105 O\n0.757224 0.242776 0.519895 O\n0.242776 0.757224 0.980105 O\n0.242776 0.757224 0.519895 O\n",
"nsites": 19,
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"elements": [
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"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.872127114137999,
"density_atomic": 0.08858466633968665,
"volume": 214.48407252720943,
"volume_molar": 6.798175134404758,
"formula_full": "Ca4 Mn2 Al2 O11",
"formula_reduced": "Ca4Mn2Al2O11",
"formula_anonymous": "A2B2C4D11",
"energy": -142.19263507,
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"updated_at": "2021-11-28T01:35:00.283000Z",
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},
{
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