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{
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"results": [
{
"id": "mp-554951",
"created_at": "2022-09-04T14:41:49.110223Z",
"structure_string": "Ga2 H40 C4 S4 N2 O28\n1.0\n10.629892 0.000000 0.000000\n0.000000 6.511581 0.000000\n0.000000 4.494745 11.625785\nGa H C S N O\n2 40 4 4 2 28\ndirect\n0.745322 0.507812 0.500901 Ga\n0.254678 0.507812 0.000901 Ga\n0.197753 0.757847 0.504959 H\n0.067390 0.499351 0.142379 H\n0.271855 0.080102 0.119445 H\n0.802247 0.757847 0.004959 H\n0.412672 0.187288 0.096231 H\n0.222278 0.329033 0.841168 H\n0.283420 0.685571 0.158360 H\n0.932610 0.499351 0.642379 H\n0.683584 0.179263 0.878348 H\n0.693734 0.097750 0.084374 H\n0.850408 0.136430 0.880341 H\n0.787732 0.359347 0.917033 H\n0.447440 0.743869 0.886747 H\n0.252562 0.708144 0.648642 H\n0.587328 0.187288 0.596231 H\n0.728145 0.080102 0.619445 H\n0.404126 0.518199 0.173114 H\n0.316416 0.179263 0.378348 H\n0.639278 0.800485 0.030088 H\n0.777722 0.329033 0.341168 H\n0.149592 0.136430 0.380341 H\n0.562556 0.515584 0.357618 H\n0.747438 0.708144 0.148642 H\n0.850039 0.044194 0.084238 H\n0.105698 0.504068 0.824556 H\n0.061113 0.267520 0.115530 H\n0.894302 0.504068 0.324556 H\n0.231072 0.933880 0.884438 H\n0.595874 0.518199 0.673114 H\n0.552560 0.743869 0.386747 H\n0.768928 0.933880 0.384438 H\n0.149961 0.044194 0.584238 H\n0.360722 0.800485 0.530088 H\n0.306266 0.097750 0.584374 H\n0.212268 0.359347 0.417033 H\n0.906772 0.817109 0.404940 H\n0.437444 0.515584 0.857618 H\n0.938887 0.267520 0.615530 H\n0.093228 0.817109 0.904940 H\n0.716580 0.685571 0.658360 H\n0.736062 0.809559 0.057571 C\n0.263938 0.809559 0.557571 C\n0.772111 0.190735 0.920510 C\n0.227889 0.190735 0.420510 C\n0.064502 0.834027 0.234713 S\n0.571547 0.175710 0.263646 S\n0.428453 0.175710 0.763646 S\n0.935498 0.834027 0.734713 S\n0.235506 0.042037 0.543271 N\n0.764494 0.042037 0.043271 N\n0.181645 0.806039 0.937571 O\n0.000604 0.028243 0.147394 O\n0.176252 0.425251 0.876021 O\n0.797630 0.846900 0.708600 O\n0.323133 0.204618 0.066473 O\n0.823748 0.425251 0.376021 O\n0.988592 0.625196 0.728034 O\n0.555061 0.164790 0.146473 O\n0.676867 0.204618 0.566473 O\n0.478280 0.391541 0.762814 O\n0.044003 0.835810 0.352008 O\n0.202370 0.846900 0.208600 O\n0.818355 0.806039 0.437571 O\n0.495269 0.991015 0.851201 O\n0.710121 0.162510 0.289909 O\n0.289879 0.162510 0.789909 O\n0.415765 0.586196 0.914378 O\n0.999396 0.028243 0.647394 O\n0.521720 0.391541 0.262814 O\n0.096939 0.421818 0.090594 O\n0.955997 0.835810 0.852008 O\n0.664390 0.602859 0.620269 O\n0.504731 0.991015 0.351201 O\n0.335610 0.602859 0.120269 O\n0.903061 0.421818 0.590594 O\n0.444939 0.164790 0.646473 O\n0.584235 0.586196 0.414378 O\n0.011408 0.625196 0.228034 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Ga",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Ga-H-N-O-S",
"density": 1.716989824109019,
"density_atomic": 0.0994151107100825,
"volume": 804.7066429699862,
"volume_molar": 6.057570843090402,
"formula_full": "Ga2 H40 C4 S4 N2 O28",
"formula_reduced": "GaH20C2S2NO14",
"formula_anonymous": "ABC2D2E14F20",
"energy": -448.06300682000006,
"energy_per_atom": -5.600787585250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -428.10500682,
"band_gap": 4.8359,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.61e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.666000Z",
"spacegroup": 7
},
{
"id": "mp-1232976",
"created_at": "2022-09-04T14:41:36.302867Z",
"structure_string": "Sr2 Li1 Pr2 Fe2 Ru2 O12\n1.0\n0.060082 -5.736705 -0.112289\n-5.630161 0.056060 0.062802\n0.092068 -0.155838 -8.125614\nSr Li Pr Fe Ru O\n2 1 2 2 2 12\ndirect\n0.442121 0.501775 0.689039 Sr\n0.977124 0.011057 0.261701 Sr\n0.729786 0.464828 0.888181 Li\n0.026848 0.984672 0.759656 Pr\n0.475003 0.477299 0.247658 Pr\n0.049275 0.499912 0.023804 Fe\n0.499807 0.003131 0.497097 Fe\n0.984129 0.510613 0.500639 Ru\n0.514117 0.992873 0.000380 Ru\n0.984649 0.408748 0.743957 O\n0.484276 0.081710 0.756807 O\n0.027694 0.575075 0.264892 O\n0.516943 0.903043 0.247634 O\n0.241965 0.257623 0.460252 O\n0.739372 0.267663 0.059768 O\n0.790843 0.780095 0.957931 O\n0.234675 0.770623 0.537080 O\n0.759201 0.780757 0.547838 O\n0.294650 0.727670 0.942035 O\n0.253819 0.214082 0.053291 O\n0.711797 0.286751 0.452030 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"Sr",
"Li",
"Pr",
"Fe",
"Ru",
"O"
],
"chemical_system": "Fe-Li-O-Pr-Ru-Sr",
"density": 6.1399052601035695,
"density_atomic": 0.08006470986041687,
"volume": 262.28784237913254,
"volume_molar": 7.521591935446807,
"formula_full": "Sr2 Li1 Pr2 Fe2 Ru2 O12",
"formula_reduced": "Sr2LiPr2Fe2(RuO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -158.43462702,
"energy_per_atom": -7.544506048571428,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -145.67862702,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 12.9972393,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.180000Z",
"spacegroup": 1
},
{
"id": "mp-1229285",
"created_at": "2022-09-04T14:41:48.056885Z",
"structure_string": "Al4 Fe2 Cu1 P4 H16 O26\n1.0\n7.612845 0.000000 0.000000\n-3.190250 7.000501 0.000000\n-3.427923 -2.017878 9.048285\nAl Fe Cu P H O\n4 2 1 4 16 26\ndirect\n0.057180 0.271860 0.255268 Al\n0.942820 0.728140 0.744732 Al\n0.551650 0.761250 0.723288 Al\n0.448350 0.238750 0.276712 Al\n0.261201 0.250973 0.750921 Fe\n0.738799 0.749027 0.249079 Fe\n0.000000 0.000000 0.000000 Cu\n0.673440 0.349051 0.054864 P\n0.326560 0.650949 0.945136 P\n0.140197 0.825860 0.561624 P\n0.859803 0.174140 0.438376 P\n0.262280 0.635295 0.421096 H\n0.737720 0.364705 0.578904 H\n0.270698 0.149470 0.459668 H\n0.729302 0.850530 0.540332 H\n0.734609 0.980112 0.082917 H\n0.265391 0.019888 0.917083 H\n0.334711 0.435395 0.562437 H\n0.665289 0.564605 0.437563 H\n0.616302 0.426030 0.666117 H\n0.383698 0.573970 0.333883 H\n0.199984 0.871284 0.270484 H\n0.800016 0.128716 0.729516 H\n0.769524 0.659041 0.944350 H\n0.230476 0.340959 0.055650 H\n0.657324 0.137743 0.816653 H\n0.342676 0.862257 0.183347 H\n0.799685 0.743063 0.872225 O\n0.200315 0.256937 0.127775 O\n0.321087 0.763848 0.574571 O\n0.678913 0.236152 0.425429 O\n0.015924 0.775577 0.387001 O\n0.984076 0.224423 0.612999 O\n0.555659 0.269168 0.884734 O\n0.444341 0.730832 0.115266 O\n0.417641 0.476964 0.669545 O\n0.582359 0.523036 0.330455 O\n0.727918 0.569366 0.089267 O\n0.272082 0.430634 0.910733 O\n0.472359 0.778525 0.874573 O\n0.527641 0.221475 0.125427 O\n0.277650 0.223372 0.379559 O\n0.722350 0.776628 0.620441 O\n0.869745 0.988602 0.150228 O\n0.130255 0.011398 0.849772 O\n0.717728 0.056908 0.785152 O\n0.282272 0.943092 0.214848 O\n0.256639 0.058416 0.606852 O\n0.743361 0.941584 0.393148 O\n0.875660 0.327055 0.109392 O\n0.124340 0.672945 0.890608 O\n0.241905 0.548786 0.330621 O\n0.758095 0.451214 0.669379 O\n",
"nsites": 53,
"nelements": 6,
"elements": [
"Al",
"Fe",
"Cu",
"P",
"H",
"O"
],
"chemical_system": "Al-Cu-Fe-H-O-P",
"density": 2.889721329707966,
"density_atomic": 0.10990905877139685,
"volume": 482.2168490245767,
"volume_molar": 5.479203286169188,
"formula_full": "Al4 Fe2 Cu1 P4 H16 O26",
"formula_reduced": "Al4Fe2CuP4(H8O13)2",
"formula_anonymous": "AB2C4D4E16F26",
"energy": -345.22373701000004,
"energy_per_atom": -6.5136554152830195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.84973701,
"band_gap": 0.7703000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0042591,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.304000Z",
"spacegroup": 2
},
{
"id": "mp-1233286",
"created_at": "2022-09-04T14:41:51.093234Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.835905 0.333480 -1.021151\n-1.198528 6.883693 -2.698317\n0.136996 -0.303671 9.549458\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.159851 0.810629 0.037060 Sr\n0.840149 0.189371 0.962940 Sr\n0.500000 0.500000 0.000000 Mg\n0.979443 0.295996 0.571763 Zn\n0.020557 0.704004 0.428237 Zn\n0.610182 0.820987 0.527170 Sn\n0.389818 0.179013 0.472830 Sn\n0.374301 0.402999 0.221812 P\n0.625699 0.597001 0.778188 P\n0.772618 0.936218 0.235015 P\n0.227382 0.063782 0.764985 P\n0.792156 0.570297 0.910807 O\n0.616078 0.416268 0.181030 O\n0.685314 0.788032 0.757530 O\n0.012556 0.160793 0.720486 O\n0.383922 0.583732 0.818970 O\n0.257428 0.882219 0.617865 O\n0.742572 0.117781 0.382135 O\n0.172236 0.000621 0.890300 O\n0.314686 0.211968 0.242470 O\n0.827764 0.999379 0.109700 O\n0.207844 0.429702 0.089193 O\n0.344611 0.577125 0.378833 O\n0.655389 0.422875 0.621167 O\n0.549135 0.791569 0.177317 O\n0.987444 0.839207 0.279514 O\n0.450865 0.208431 0.822683 O\n",
"nsites": 27,
"nelements": 6,
"elements": [
"Sr",
"Mg",
"Zn",
"Sn",
"P",
"O"
],
"chemical_system": "Mg-O-P-Sn-Sr-Zn",
"density": 4.1073359300088335,
"density_atomic": 0.07047230387974228,
"volume": 383.1292367860464,
"volume_molar": 8.545400715544227,
"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2MgZn2Sn2(PO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -185.50999397,
"energy_per_atom": -6.870740517407408,
"energy_above_hull": null,
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"energy_uncorrected": -174.51799397,
"band_gap": 0.2589000000000006,
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"updated_at": "2021-11-28T01:35:25.543000Z",
"spacegroup": 2
},
{
"id": "mp-760023",
"created_at": "2022-09-04T14:41:50.242513Z",
"structure_string": "Rb2 Li2 Mn2 P6 H2 O20\n1.0\n4.541278 5.917478 0.000000\n-4.541278 5.917478 0.000000\n0.000000 3.103200 9.075283\nRb Li Mn P H O\n2 2 2 6 2 20\ndirect\n0.462601 0.545446 0.735329 Rb\n0.545446 0.462601 0.235329 Rb\n0.853210 0.069029 0.481950 Li\n0.069029 0.853210 0.981950 Li\n0.507089 0.000969 0.000173 Mn\n0.000969 0.507089 0.500173 Mn\n0.851480 0.717089 0.811126 P\n0.873944 0.123151 0.744005 P\n0.717089 0.851480 0.311126 P\n0.283774 0.150665 0.692962 P\n0.123151 0.873944 0.244005 P\n0.150665 0.283774 0.192962 P\n0.485119 0.003830 0.520343 H\n0.003830 0.485119 0.020343 H\n0.874948 0.928768 0.698570 O\n0.928768 0.874948 0.198570 O\n0.873083 0.593342 0.703649 O\n0.654977 0.748487 0.909475 O\n0.983121 0.372174 0.106297 O\n0.748487 0.654977 0.409475 O\n0.856166 0.262401 0.599163 O\n0.735787 0.152518 0.883825 O\n0.593342 0.873083 0.203649 O\n0.372174 0.983121 0.606297 O\n0.671184 0.014548 0.395437 O\n0.385119 0.139665 0.811921 O\n0.262401 0.856166 0.099163 O\n0.152518 0.735787 0.383825 O\n0.248142 0.342492 0.592637 O\n0.014548 0.671184 0.895437 O\n0.342492 0.248142 0.092637 O\n0.139665 0.385119 0.311921 O\n0.080652 0.086897 0.784136 O\n0.086897 0.080652 0.284136 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Rb",
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-Rb",
"density": 2.7321903236180236,
"density_atomic": 0.06970661666905209,
"volume": 487.75857479100847,
"volume_molar": 8.639267042024825,
"formula_full": "Rb2 Li2 Mn2 P6 H2 O20",
"formula_reduced": "RbLiMnP3HO10",
"formula_anonymous": "ABCDE3F10",
"energy": -248.2535247,
"energy_per_atom": -7.301574255882353,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -231.1775247,
"band_gap": 3.3555,
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"is_magnetic": true,
"total_magnetization": 10.0129815,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.802000Z",
"spacegroup": 9
},
{
"id": "mp-707239",
"created_at": "2022-09-04T14:41:49.624802Z",
"structure_string": "H32 C8 Se4 S8 Br8 N16\n1.0\n16.757462 0.000000 0.000000\n0.000000 8.736649 0.000000\n0.000000 4.303511 8.247245\nH C Se S Br N\n32 8 4 8 8 16\ndirect\n0.613348 0.233106 0.450984 H\n0.113348 0.766894 0.049016 H\n0.386652 0.766894 0.549016 H\n0.886652 0.233106 0.950984 H\n0.515766 0.278837 0.488605 H\n0.015766 0.721163 0.011395 H\n0.484234 0.721163 0.511395 H\n0.984234 0.278837 0.988605 H\n0.635845 0.217507 0.193103 H\n0.135845 0.782493 0.306897 H\n0.364155 0.782493 0.806897 H\n0.864155 0.217507 0.693103 H\n0.554042 0.254078 0.066070 H\n0.054042 0.745922 0.433930 H\n0.445958 0.745922 0.933930 H\n0.945958 0.254078 0.566070 H\n0.113425 0.042026 0.559485 H\n0.613425 0.957974 0.940515 H\n0.886575 0.957974 0.440515 H\n0.386575 0.042026 0.059485 H\n0.193480 0.935757 0.535902 H\n0.693480 0.064243 0.964098 H\n0.806520 0.064243 0.464098 H\n0.306520 0.935757 0.035902 H\n0.131913 0.300254 0.326014 H\n0.631913 0.699746 0.173986 H\n0.868087 0.699746 0.673986 H\n0.368087 0.300254 0.826014 H\n0.189368 0.970135 0.699371 H\n0.689368 0.029865 0.800629 H\n0.810632 0.029865 0.300629 H\n0.310632 0.970135 0.199371 H\n0.529141 0.266678 0.276717 C\n0.029141 0.733322 0.223283 C\n0.470859 0.733322 0.723283 C\n0.970859 0.266678 0.776717 C\n0.218810 0.192349 0.473968 C\n0.718810 0.807651 0.026032 C\n0.781190 0.807651 0.526032 C\n0.281190 0.192349 0.973968 C\n0.377724 0.417412 0.371976 Se\n0.877724 0.582588 0.128024 Se\n0.622276 0.582588 0.628024 Se\n0.122276 0.417412 0.871976 Se\n0.429353 0.322235 0.209078 S\n0.929353 0.677765 0.290922 S\n0.570647 0.677765 0.790922 S\n0.070647 0.322235 0.709078 S\n0.316686 0.175374 0.553421 S\n0.816686 0.824626 0.946579 S\n0.683314 0.824626 0.446579 S\n0.183314 0.175374 0.053421 S\n0.486942 0.755159 0.180211 Br\n0.986942 0.244841 0.319789 Br\n0.513058 0.244841 0.819789 Br\n0.013058 0.755159 0.680211 Br\n0.260924 0.789189 0.439046 Br\n0.760924 0.210811 0.060954 Br\n0.739076 0.210811 0.560954 Br\n0.239076 0.789189 0.939046 Br\n0.553906 0.252540 0.417140 N\n0.053906 0.747460 0.082860 N\n0.446094 0.747460 0.582860 N\n0.946094 0.252540 0.917140 N\n0.575565 0.240534 0.175217 N\n0.075565 0.759466 0.324783 N\n0.424435 0.759466 0.824783 N\n0.924435 0.240534 0.675217 N\n0.174778 0.027932 0.574043 N\n0.674778 0.972068 0.925957 N\n0.825222 0.972068 0.425957 N\n0.325222 0.027932 0.074043 N\n0.190451 0.317942 0.351046 N\n0.690451 0.682058 0.148954 N\n0.809549 0.682058 0.648954 N\n0.309549 0.317942 0.851046 N\n",
"nsites": 76,
"nelements": 6,
"elements": [
"H",
"C",
"Se",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-S-Se",
"density": 2.1509712952876088,
"density_atomic": 0.06294359802435114,
"volume": 1207.4301817096268,
"volume_molar": 9.567519094904934,
"formula_full": "H32 C8 Se4 S8 Br8 N16",
"formula_reduced": "H8C2SeS2(BrN2)2",
"formula_anonymous": "AB2C2D2E4F8",
"energy": -405.64641102,
"energy_per_atom": -5.337452776578948,
"energy_above_hull": null,
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"energy_uncorrected": -391.57441102,
"band_gap": 2.5463,
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"is_magnetic": false,
"total_magnetization": 0.0004031,
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"id": "mp-684996",
"created_at": "2022-09-04T14:47:09.084805Z",
"structure_string": "Ba3 La1 Zn1 Re1 W1 O12\n1.0\n9.400639 -2.869813 0.000000\n9.400639 2.869813 0.000000\n8.524547 0.000000 4.892846\nBa La Zn Re W O\n3 1 1 1 1 12\ndirect\n0.708454 0.708454 0.708454 Ba\n0.291170 0.291170 0.291170 Ba\n0.130965 0.130965 0.130965 Ba\n0.872672 0.872672 0.872672 La\n0.999316 0.999316 0.999316 Zn\n0.422049 0.422049 0.422049 Re\n0.577849 0.577849 0.577849 W\n0.289947 0.784799 0.784799 O\n0.784799 0.289947 0.784799 O\n0.784799 0.784799 0.289947 O\n0.378990 0.378990 0.869296 O\n0.378990 0.869296 0.378990 O\n0.869296 0.378990 0.378990 O\n0.140076 0.616485 0.616485 O\n0.616485 0.140076 0.616485 O\n0.616485 0.616485 0.140076 O\n0.222282 0.222282 0.693094 O\n0.222282 0.693094 0.222282 O\n0.693094 0.222282 0.222282 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Ba",
"La",
"Zn",
"Re",
"W",
"O"
],
"chemical_system": "Ba-La-O-Re-W-Zn",
"density": 7.411659485636992,
"density_atomic": 0.07196993071074544,
"volume": 263.99914259141025,
"volume_molar": 8.367578932656755,
"formula_full": "Ba3 La1 Zn1 Re1 W1 O12",
"formula_reduced": "Ba3LaZnReWO12",
"formula_anonymous": "ABCDE3F12",
"energy": -148.74110499,
"energy_per_atom": -7.82847921,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.05910499,
"band_gap": 2.0438,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.275000Z",
"spacegroup": 160
}
]
}