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{
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"results": [
{
"id": "mp-1234049",
"created_at": "2022-09-04T14:47:35.818068Z",
"structure_string": "K1 Mg1 Ni2 H3 Se2 O10\n1.0\n4.390299 3.322465 -1.984831\n4.424139 -3.376709 -2.001482\n0.220792 -0.023043 -8.113843\nK Mg Ni H Se O\n1 1 2 3 2 10\ndirect\n0.612194 0.396998 0.502660 K\n0.126025 0.867568 0.501609 Mg\n0.973531 0.498535 0.988828 Ni\n0.508262 0.001022 0.004810 Ni\n0.652870 0.697053 0.792839 H\n0.313732 0.331357 0.211863 H\n0.450923 0.493396 0.015265 H\n0.941439 0.912954 0.222086 Se\n0.092911 0.051987 0.777079 Se\n0.835413 0.810105 0.458375 O\n0.185108 0.159769 0.539567 O\n0.270728 0.861870 0.243437 O\n0.807705 0.229722 0.195692 O\n0.772791 0.181550 0.811124 O\n0.141811 0.722790 0.756727 O\n0.621497 0.672333 0.923697 O\n0.329227 0.371609 0.080970 O\n0.769820 0.760939 0.163068 O\n0.227488 0.230970 0.841303 O\n",
"nsites": 19,
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"elements": [
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"H",
"Se",
"O"
],
"chemical_system": "H-K-Mg-Ni-O-Se",
"density": 3.5212463120950677,
"density_atomic": 0.08030316073271647,
"volume": 236.60338928924838,
"volume_molar": 7.499257445225949,
"formula_full": "K1 Mg1 Ni2 H3 Se2 O10",
"formula_reduced": "KMgNi2H3(SeO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -106.1555386,
"energy_per_atom": -5.587133610526315,
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"band_gap": 0.0,
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"total_magnetization": 4.2940764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.386000Z",
"spacegroup": 1
},
{
"id": "mp-1196779",
"created_at": "2022-09-04T14:47:35.487314Z",
"structure_string": "La4 H56 Pt2 N8 Cl12 O52\n1.0\n7.024345 0.000000 0.000000\n0.000000 16.685635 0.000000\n-0.828598 0.000000 13.524882\nLa H Pt N Cl O\n4 56 2 8 12 52\ndirect\n0.502442 0.190650 0.649185 La\n0.497558 0.690650 0.850815 La\n0.497558 0.809350 0.350815 La\n0.502442 0.309350 0.149185 La\n0.289061 0.338943 0.935113 H\n0.710939 0.838943 0.564887 H\n0.710939 0.661057 0.064887 H\n0.289061 0.161057 0.435113 H\n0.193929 0.259404 0.975814 H\n0.806071 0.759404 0.524186 H\n0.806071 0.740596 0.024186 H\n0.193929 0.240596 0.475814 H\n0.901111 0.099123 0.701082 H\n0.098889 0.599123 0.798918 H\n0.098889 0.900877 0.298918 H\n0.901111 0.400877 0.201082 H\n0.759795 0.066639 0.779079 H\n0.240205 0.566639 0.720921 H\n0.240205 0.933361 0.220921 H\n0.759795 0.433361 0.279079 H\n0.115150 0.281019 0.681928 H\n0.884850 0.781019 0.818072 H\n0.884850 0.718981 0.318072 H\n0.115150 0.218981 0.181928 H\n0.274564 0.334945 0.735755 H\n0.725436 0.834945 0.764245 H\n0.725436 0.665055 0.264245 H\n0.274564 0.165055 0.235755 H\n0.484274 0.155757 0.885256 H\n0.515726 0.655757 0.614744 H\n0.515726 0.844243 0.114744 H\n0.484274 0.344243 0.385256 H\n0.320592 0.101972 0.836128 H\n0.679408 0.601972 0.663872 H\n0.679408 0.898028 0.163872 H\n0.320592 0.398028 0.336128 H\n0.760358 0.098535 0.488266 H\n0.239642 0.598535 0.011734 H\n0.239642 0.901465 0.511734 H\n0.760358 0.401465 0.988266 H\n0.691124 0.179374 0.441844 H\n0.308876 0.679374 0.058156 H\n0.308876 0.820626 0.558156 H\n0.691124 0.320626 0.941844 H\n0.687718 0.349809 0.555182 H\n0.312282 0.849809 0.944818 H\n0.312282 0.650191 0.444818 H\n0.687718 0.150191 0.055182 H\n0.471117 0.369463 0.562703 H\n0.528883 0.869463 0.937297 H\n0.528883 0.630537 0.437297 H\n0.471117 0.130537 0.062703 H\n0.408069 0.446337 0.854368 H\n0.591931 0.946337 0.645632 H\n0.591931 0.553663 0.145632 H\n0.408069 0.053663 0.354368 H\n0.187514 0.440070 0.837467 H\n0.812486 0.940070 0.662533 H\n0.812486 0.559930 0.162533 H\n0.187514 0.059930 0.337467 H\n0.000000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.219306 0.455670 0.121657 N\n0.780694 0.955670 0.378343 N\n0.780694 0.544330 0.878343 N\n0.219306 0.044330 0.621657 N\n0.821071 0.283854 0.774787 N\n0.178929 0.783854 0.725213 N\n0.178929 0.716146 0.225213 N\n0.821071 0.216146 0.274787 N\n0.988412 0.362832 0.459735 Cl\n0.011588 0.862832 0.040265 Cl\n0.011588 0.637168 0.540265 Cl\n0.988412 0.137168 0.959735 Cl\n0.298645 0.485754 0.585903 Cl\n0.701355 0.985754 0.914097 Cl\n0.701355 0.514246 0.414097 Cl\n0.298645 0.014246 0.085903 Cl\n0.152805 0.525244 0.353925 Cl\n0.847195 0.025244 0.146075 Cl\n0.847195 0.474756 0.646075 Cl\n0.152805 0.974756 0.853925 Cl\n0.287164 0.301449 0.992509 O\n0.712836 0.801449 0.507491 O\n0.712836 0.698551 0.007491 O\n0.287164 0.198551 0.492509 O\n0.765131 0.091369 0.713356 O\n0.234869 0.591369 0.786644 O\n0.234869 0.908631 0.286644 O\n0.765131 0.408631 0.213356 O\n0.253986 0.291800 0.686246 O\n0.746014 0.791800 0.813754 O\n0.746014 0.708200 0.313754 O\n0.253986 0.208200 0.186246 O\n0.418876 0.141416 0.821821 O\n0.581124 0.641416 0.678179 O\n0.581124 0.858584 0.178179 O\n0.418876 0.358584 0.321821 O\n0.694419 0.148487 0.503739 O\n0.305581 0.648487 0.996261 O\n0.305581 0.851513 0.496261 O\n0.694419 0.351513 0.003739 O\n0.559901 0.325663 0.548909 O\n0.440099 0.825663 0.951091 O\n0.440099 0.674337 0.451091 O\n0.559901 0.174337 0.048909 O\n0.154421 0.392420 0.160421 O\n0.845579 0.892420 0.339579 O\n0.845579 0.607580 0.839579 O\n0.154421 0.107580 0.660421 O\n0.399852 0.457630 0.109772 O\n0.600148 0.957630 0.390228 O\n0.600148 0.542370 0.890228 O\n0.399852 0.042370 0.609772 O\n0.114897 0.513096 0.095798 O\n0.885103 0.013096 0.404202 O\n0.885103 0.486904 0.904202 O\n0.114897 0.986904 0.595798 O\n0.856791 0.258700 0.688456 O\n0.143209 0.758700 0.811544 O\n0.143209 0.741300 0.311544 O\n0.856791 0.241300 0.188456 O\n0.648565 0.276227 0.800814 O\n0.351435 0.776227 0.699186 O\n0.351435 0.723773 0.199186 O\n0.648565 0.223773 0.300814 O\n0.945378 0.313951 0.831666 O\n0.054622 0.813951 0.668334 O\n0.054622 0.686049 0.168334 O\n0.945378 0.186049 0.331666 O\n0.303769 0.407637 0.842453 O\n0.696231 0.907637 0.657547 O\n0.696231 0.592363 0.157547 O\n0.303769 0.092363 0.342453 O\n",
"nsites": 134,
"nelements": 6,
"elements": [
"La",
"H",
"Pt",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-La-N-O-Pt",
"density": 2.484422747435721,
"density_atomic": 0.0845323107291203,
"volume": 1585.192677737114,
"volume_molar": 7.12406972914494,
"formula_full": "La4 H56 Pt2 N8 Cl12 O52",
"formula_reduced": "La2H28PtN4(Cl3O13)2",
"formula_anonymous": "AB2C4D6E26F28",
"energy": -744.0751837700001,
"energy_per_atom": -5.552799878880598,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -708.35118377,
"band_gap": 2.2056,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1754,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:16.628000Z",
"spacegroup": 14
},
{
"id": "mp-1233131",
"created_at": "2022-09-04T14:47:36.221556Z",
"structure_string": "Ca1 La2 Co2 Sb2 Pb2 O12\n1.0\n5.719152 0.074749 -0.119903\n0.068202 5.932282 -0.661858\n-0.154592 -0.963451 9.697283\nCa La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.052302 0.155390 0.620117 Ca\n0.496849 0.575673 0.655751 La\n0.010922 0.971558 0.249510 La\n0.010427 0.554633 0.462917 Co\n0.479272 0.919917 0.047330 Co\n0.996044 0.395134 0.041743 Sb\n0.521613 0.026013 0.467283 Sb\n0.521225 0.438665 0.258762 Pb\n0.982762 0.854622 0.851757 Pb\n0.552069 0.898069 0.262085 O\n0.079848 0.543061 0.676623 O\n0.473768 0.187824 0.665466 O\n0.974272 0.562728 0.244457 O\n0.267718 0.811000 0.490423 O\n0.628646 0.734943 0.880475 O\n0.765906 0.268130 0.455698 O\n0.266242 0.206038 0.092970 O\n0.258193 0.247065 0.419671 O\n0.771657 0.153201 0.100454 O\n0.768095 0.822434 0.530865 O\n0.169788 0.736403 0.033975 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"Ca",
"La",
"Co",
"Sb",
"Pb",
"O"
],
"chemical_system": "Ca-Co-La-O-Pb-Sb",
"density": 6.564587660492856,
"density_atomic": 0.06457267395021174,
"volume": 325.2149665691696,
"volume_molar": 9.326144313991588,
"formula_full": "Ca1 La2 Co2 Sb2 Pb2 O12",
"formula_reduced": "CaLa2Co2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -147.61884365,
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"updated_at": "2021-11-28T01:38:11.282000Z",
"spacegroup": 1
},
{
"id": "mp-1176400",
"created_at": "2022-09-04T14:47:37.566925Z",
"structure_string": "Na8 Li4 Fe4 P4 C4 O28\n1.0\n6.675617 0.000000 0.000000\n-0.172039 8.841916 0.000000\n-0.047049 -0.358951 10.328782\nNa Li Fe P C O\n8 4 4 4 4 28\ndirect\n0.237085 0.918523 0.878805 Na\n0.247039 0.916311 0.380823 Na\n0.501742 0.740239 0.627109 Na\n0.001748 0.736271 0.127289 Na\n0.499006 0.737708 0.126378 Na\n0.499774 0.259759 0.873101 Na\n0.505793 0.258966 0.375949 Na\n0.996471 0.259387 0.376554 Na\n0.031395 0.716084 0.613566 Li\n0.969503 0.280942 0.884787 Li\n0.778053 0.089916 0.629224 Li\n0.755749 0.099726 0.119795 Li\n0.748318 0.651178 0.887525 Fe\n0.756012 0.646677 0.395263 Fe\n0.247965 0.347165 0.614028 Fe\n0.242736 0.348748 0.107288 Fe\n0.236202 0.584562 0.851521 P\n0.253621 0.584248 0.359151 P\n0.758545 0.409431 0.650321 P\n0.746356 0.409239 0.143167 P\n0.759884 0.958052 0.862307 C\n0.752507 0.948941 0.357817 C\n0.241549 0.050098 0.635855 C\n0.247649 0.057116 0.136608 C\n0.225591 0.904011 0.641466 O\n0.255634 0.912424 0.146637 O\n0.751931 0.920892 0.983160 O\n0.752207 0.920536 0.480562 O\n0.750064 0.852222 0.770950 O\n0.759996 0.836484 0.272323 O\n0.060513 0.684947 0.899490 O\n0.433210 0.673145 0.890121 O\n0.071128 0.679286 0.407458 O\n0.443811 0.681926 0.396712 O\n0.225050 0.567188 0.700291 O\n0.772771 0.567678 0.589255 O\n0.244185 0.562327 0.208649 O\n0.745562 0.563509 0.078235 O\n0.225961 0.425269 0.909621 O\n0.768240 0.431272 0.800996 O\n0.255823 0.428922 0.421693 O\n0.756996 0.434492 0.292943 O\n0.563548 0.320349 0.610854 O\n0.932096 0.304253 0.605771 O\n0.556583 0.310914 0.106895 O\n0.925265 0.309034 0.095858 O\n0.251913 0.135770 0.740511 O\n0.240368 0.146147 0.239810 O\n0.247514 0.115556 0.524570 O\n0.245921 0.117981 0.023768 O\n0.777358 0.098508 0.830028 O\n0.746058 0.085671 0.317141 O\n",
"nsites": 52,
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"elements": [
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"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.873477059343704,
"density_atomic": 0.08529359814870197,
"volume": 609.6588856451164,
"volume_molar": 7.060483894114681,
"formula_full": "Na8 Li4 Fe4 P4 C4 O28",
"formula_reduced": "Na2LiFePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -368.47985074,
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"energy_uncorrected": -340.21985074,
"band_gap": 3.8095,
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"updated_at": "2021-11-28T01:38:13.094000Z",
"spacegroup": 1
},
{
"id": "mp-1205047",
"created_at": "2022-09-04T14:47:34.372861Z",
"structure_string": "Ag4 H144 C60 S12 N24 Cl4\n1.0\n13.196300 0.042132 3.742213\n5.461473 12.263128 3.727902\n-0.039242 -0.006343 16.874958\nAg H C S N Cl\n4 144 60 12 24 4\ndirect\n0.326257 0.307500 0.544834 Ag\n0.673743 0.692500 0.455166 Ag\n0.324530 0.841211 0.973458 Ag\n0.675470 0.158789 0.026542 Ag\n0.503814 0.182426 0.411736 H\n0.496186 0.817574 0.588264 H\n0.493519 0.126338 0.286383 H\n0.506481 0.873662 0.713617 H\n0.709984 0.928304 0.475272 H\n0.290016 0.071696 0.524728 H\n0.879629 0.912715 0.555347 H\n0.120371 0.087285 0.444653 H\n0.192750 0.364884 0.429513 H\n0.807250 0.635116 0.570487 H\n0.132460 0.323549 0.289504 H\n0.867540 0.676451 0.710496 H\n0.917760 0.391288 0.486322 H\n0.082240 0.608712 0.513678 H\n0.839292 0.234363 0.550241 H\n0.160708 0.765637 0.449759 H\n0.364652 0.493082 0.428459 H\n0.635348 0.506918 0.571541 H\n0.492143 0.503534 0.298440 H\n0.507857 0.496466 0.701560 H\n0.386758 0.690412 0.504881 H\n0.613242 0.309588 0.495119 H\n0.211474 0.845562 0.599822 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},
{
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"id": "mp-720230",
"created_at": "2022-09-04T14:47:35.590240Z",
"structure_string": "Ba8 Na6 Nd6 P12 O48 F4\n1.0\n9.827436 0.000000 0.000000\n-4.890357 8.545816 0.000000\n-0.012513 -0.021452 14.595824\nBa Na Nd P O F\n8 6 6 12 48 4\ndirect\n0.229903 0.252046 0.365655 Ba\n0.753465 0.981648 0.868518 Ba\n0.020950 0.770248 0.369328 Ba\n0.016292 0.765294 0.868532 Ba\n0.248417 0.021852 0.129706 Ba\n0.257135 0.023323 0.630377 Ba\n0.762524 0.746057 0.133012 Ba\n0.772242 0.755271 0.629317 Ba\n0.329250 0.662669 0.259233 Na\n0.329508 0.663467 0.759575 Na\n0.993461 0.266181 0.137677 Na\n0.990794 0.263970 0.641575 Na\n0.669481 0.329569 0.236708 Na\n0.673842 0.334184 0.736561 Na\n0.223362 0.241144 0.862384 Nd\n0.331982 0.666063 0.013164 Nd\n0.328784 0.660015 0.513548 Nd\n0.767141 0.996937 0.363784 Nd\n0.667989 0.332702 0.489871 Nd\n0.669286 0.331672 0.990034 Nd\n0.375310 0.403163 0.112434 P\n0.379221 0.410299 0.625188 P\n0.029222 0.615879 0.119886 P\n0.029757 0.615949 0.619758 P\n0.589549 0.970940 0.125847 P\n0.596007 0.975806 0.613432 P\n0.416796 0.025320 0.379449 P\n0.411374 0.038428 0.881259 P\n0.961976 0.369508 0.381803 P\n0.976118 0.376018 0.884075 P\n0.617989 0.593088 0.382289 P\n0.607314 0.582000 0.879106 P\n0.252892 0.300374 0.184550 O\n0.270298 0.315299 0.705988 O\n0.292542 0.378949 0.017076 O\n0.277420 0.376553 0.537288 O\n0.447680 0.581806 0.134916 O\n0.456502 0.590043 0.642218 O\n0.488600 0.637631 0.395569 O\n0.493344 0.646750 0.891551 O\n0.138440 0.492065 0.391181 O\n0.150630 0.506009 0.894937 O\n0.127489 0.535960 0.139582 O\n0.127688 0.535952 0.639829 O\n0.625924 0.898806 0.039713 O\n0.626246 0.912308 0.520764 O\n0.682201 0.955960 0.208084 O\n0.697776 0.962225 0.689128 O\n0.416948 0.866489 0.634020 O\n0.409875 0.866167 0.141880 O\n0.102921 0.716917 0.031592 O\n0.103925 0.717068 0.531353 O\n0.354899 0.847985 0.392256 O\n0.355832 0.862089 0.891472 O\n0.043817 0.732091 0.196180 O\n0.046622 0.733838 0.695515 O\n0.943038 0.250593 0.304646 O\n0.980896 0.261948 0.811325 O\n0.634600 0.143529 0.111549 O\n0.631924 0.147401 0.608249 O\n0.889936 0.267419 0.469508 O\n0.900532 0.281187 0.973242 O\n0.597594 0.116440 0.361845 O\n0.588507 0.134968 0.859051 O\n0.323969 0.047888 0.301575 O\n0.309076 0.059450 0.807071 O\n0.392153 0.104085 0.466377 O\n0.386406 0.112813 0.969439 O\n0.863234 0.449449 0.361002 O\n0.870848 0.446222 0.855676 O\n0.851900 0.498584 0.107619 O\n0.853279 0.497792 0.607158 O\n0.507611 0.360302 0.109887 O\n0.503976 0.358628 0.612929 O\n0.548280 0.418998 0.354218 O\n0.517364 0.401761 0.861226 O\n0.715917 0.612290 0.470324 O\n0.710237 0.606709 0.966504 O\n0.733216 0.711605 0.310863 O\n0.722435 0.674768 0.801270 O\n0.983962 0.993277 0.261148 F\n0.018901 0.007998 0.760458 F\n0.964382 0.991794 0.455501 F\n0.038877 0.032057 0.955010 F\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Ba",
"Na",
"Nd",
"P",
"O",
"F"
],
"chemical_system": "Ba-F-Na-Nd-O-P",
"density": 4.49425950459865,
"density_atomic": 0.06852624050757998,
"volume": 1225.8077982653724,
"volume_molar": 8.788079887928282,
"formula_full": "Ba8 Na6 Nd6 P12 O48 F4",
"formula_reduced": "Ba4Na3Nd3P6(O12F)2",
"formula_anonymous": "A2B3C3D4E6F24",
"energy": -638.06719585,
"energy_per_atom": -7.596038045833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -603.24319585,
"band_gap": 4.8457,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000753,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.920000Z",
"spacegroup": 1
}
]
}