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{
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"results": [
{
"id": "mp-1203935",
"created_at": "2022-09-04T14:39:08.151641Z",
"structure_string": "Fe4 S4 O32\n1.0\n6.668743 0.000000 0.000000\n0.300236 8.848454 0.000000\n1.057923 1.873106 11.436782\nFe S O\n4 4 32\ndirect\n0.178859 0.939585 0.068069 Fe\n0.821141 0.060415 0.931931 Fe\n0.201259 0.914930 0.759991 Fe\n0.798741 0.085070 0.240009 Fe\n0.088709 0.812683 0.346692 S\n0.911291 0.187317 0.653308 S\n0.473224 0.236879 0.074607 S\n0.526776 0.763121 0.925393 S\n0.012039 0.029476 0.659306 O\n0.987961 0.970524 0.340694 O\n0.050367 0.308656 0.602210 O\n0.949633 0.691344 0.397790 O\n0.162948 0.798093 0.222119 O\n0.837052 0.201907 0.777881 O\n0.260522 0.804388 0.418446 O\n0.739478 0.195612 0.581554 O\n0.398803 0.787940 0.033710 O\n0.601197 0.212060 0.966290 O\n0.388654 0.757192 0.830699 O\n0.611346 0.242808 0.169301 O\n0.349561 0.373330 0.057852 O\n0.650439 0.626670 0.942148 O\n0.346733 0.094298 0.113138 O\n0.653267 0.905702 0.886862 O\n0.100653 0.979103 0.906108 O\n0.899347 0.020897 0.093892 O\n0.403236 0.508572 0.230411 O\n0.596764 0.491428 0.769589 O\n0.413111 0.928943 0.610050 O\n0.586889 0.071057 0.389950 O\n0.007985 0.699698 0.740860 O\n0.992015 0.300302 0.259140 O\n0.120917 0.309961 0.327644 O\n0.879083 0.690039 0.672356 O\n0.966151 0.634308 0.082654 O\n0.033849 0.365692 0.917346 O\n0.169765 0.402910 0.840882 O\n0.830235 0.597090 0.159118 O\n0.447012 0.036734 0.667075 O\n0.552988 0.963266 0.332925 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Fe",
"S",
"O"
],
"chemical_system": "Fe-O-S",
"density": 2.1249903869512035,
"density_atomic": 0.05927134329460051,
"volume": 674.8623833474669,
"volume_molar": 10.160290665368812,
"formula_full": "Fe4 S4 O32",
"formula_reduced": "FeSO8",
"formula_anonymous": "ABC8",
"energy": -236.50233512,
"energy_per_atom": -5.912558378,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -222.32633512,
"band_gap": 0.0825,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.458000Z",
"spacegroup": 2
},
{
"id": "mp-1208879",
"created_at": "2022-09-04T14:39:08.159223Z",
"structure_string": "Sn4 I4 Br4\n1.0\n4.440328 0.000000 0.000000\n0.000000 8.916859 0.000000\n0.000000 0.000000 11.599044\nSn I Br\n4 4 4\ndirect\n0.250000 0.622228 0.647130 Sn\n0.750000 0.377772 0.352870 Sn\n0.750000 0.877772 0.147130 Sn\n0.250000 0.122228 0.852870 Sn\n0.250000 0.510572 0.194227 I\n0.750000 0.489428 0.805773 I\n0.750000 0.989428 0.694227 I\n0.250000 0.010572 0.305773 I\n0.250000 0.837641 0.957259 Br\n0.750000 0.162359 0.042741 Br\n0.750000 0.662359 0.457259 Br\n0.250000 0.337641 0.542741 Br\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sn",
"I",
"Br"
],
"chemical_system": "Br-I-Sn",
"density": 4.707990493394014,
"density_atomic": 0.026129560136257567,
"volume": 459.2499811486958,
"volume_molar": 23.047233587539942,
"formula_full": "Sn4 I4 Br4",
"formula_reduced": "SnIBr",
"formula_anonymous": "ABC",
"energy": -39.96408378,
"energy_per_atom": -3.3303403150000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -36.31208378,
"band_gap": 2.3668,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.498000Z",
"spacegroup": 62
},
{
"id": "mp-1093724",
"created_at": "2022-09-04T14:39:08.871989Z",
"structure_string": "Mn1 Si1 Os2\n1.0\n-4.757509 5.098402 6.966291\n4.757509 -5.098402 6.966291\n4.757509 5.098402 -6.966291\nMn Si Os\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Si\n0.000000 0.230429 0.230429 Os\n0.000000 0.769571 0.769571 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Si",
"Os"
],
"chemical_system": "Mn-Os-Si",
"density": 1.1386968511951798,
"density_atomic": 0.005918132626033933,
"volume": 675.8888745419382,
"volume_molar": 101.75744851523831,
"formula_full": "Mn1 Si1 Os2",
"formula_reduced": "MnSiOs2",
"formula_anonymous": "ABC2",
"energy": -22.60093167,
"energy_per_atom": -5.6502329175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -22.67193167,
"band_gap": 0.193,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.9998769,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.414000Z",
"spacegroup": 71
},
{
"id": "mp-1521652",
"created_at": "2022-09-04T14:39:08.161701Z",
"structure_string": "Ba1 Na1 Pr1 Sb1 O6\n1.0\n-0.000000 -4.339917 -4.339917\n4.339917 -0.000000 -4.339917\n4.339917 -4.339917 -0.000000\nBa Na Pr Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Na\n-0.000000 -0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Sb\n0.730537 0.269463 0.269463 O\n0.269463 0.730537 0.730537 O\n0.730537 0.269463 0.730537 O\n0.269463 0.730537 0.269463 O\n0.730537 0.730537 0.269463 O\n0.269463 0.269463 0.730537 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Pr",
"Sb",
"O"
],
"chemical_system": "Ba-Na-O-Pr-Sb",
"density": 5.271402008302891,
"density_atomic": 0.06116820454281575,
"volume": 163.48362805058838,
"volume_molar": 9.845214200761275,
"formula_full": "Ba1 Na1 Pr1 Sb1 O6",
"formula_reduced": "BaNaPrSbO6",
"formula_anonymous": "ABCDE6",
"energy": -67.20785656999999,
"energy_per_atom": -6.720785656999999,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -63.08585657,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.389000Z",
"spacegroup": 216
},
{
"id": "mp-1076207",
"created_at": "2022-09-04T14:39:08.164046Z",
"structure_string": "Ca28 Mg4 Ti4 Mn28 O80\n1.0\n-0.024648 -0.057951 10.914664\n11.155274 0.014015 -0.024895\n-5.545438 15.023059 -5.524998\nCa Mg Ti Mn O\n28 4 4 28 80\ndirect\n0.306147 0.064840 0.605844 Ca\n0.309064 0.565163 0.608139 Ca\n0.807719 0.062112 0.605119 Ca\n0.802092 0.560472 0.109675 Ca\n0.806839 0.564761 0.608838 Ca\n0.195724 0.432206 0.390050 Ca\n0.203321 0.435512 0.895736 Ca\n0.194116 0.936386 0.388177 Ca\n0.190147 0.941622 0.893163 Ca\n0.694501 0.433201 0.391602 Ca\n0.686422 0.430357 0.889637 Ca\n0.690172 0.934116 0.389568 Ca\n0.692378 0.940768 0.889796 Ca\n0.055799 0.293584 0.111726 Ca\n0.051503 0.290181 0.605968 Ca\n0.056623 0.795144 0.608921 Ca\n0.555535 0.299666 0.111200 Ca\n0.557147 0.293511 0.606823 Ca\n0.547554 0.781109 0.112952 Ca\n0.557077 0.792473 0.607573 Ca\n0.441167 0.203292 0.386618 Ca\n0.444733 0.210019 0.892410 Ca\n0.444718 0.707067 0.388060 Ca\n0.432759 0.701195 0.885701 Ca\n0.939128 0.203442 0.386997 Ca\n0.945487 0.199034 0.890769 Ca\n0.953138 0.707395 0.391306 Ca\n0.947513 0.704925 0.890087 Ca\n0.282819 0.084886 0.123819 Mg\n0.276293 0.584585 0.119754 Mg\n0.778031 0.089553 0.121826 Mg\n0.032118 0.785308 0.124084 Mg\n0.013699 0.996718 0.008357 Ti\n0.005165 0.500107 0.996644 Ti\n0.504497 0.002138 0.002389 Ti\n0.758273 0.757765 0.003478 Ti\n0.004825 0.996194 0.496381 Mn\n0.008260 0.500157 0.499793 Mn\n0.503799 0.997714 0.497483 Mn\n0.505082 0.499581 0.000676 Mn\n0.507572 0.499186 0.498839 Mn\n0.260489 0.251692 0.005657 Mn\n0.254353 0.250927 0.498637 Mn\n0.261653 0.751964 0.001975 Mn\n0.259285 0.750173 0.500514 Mn\n0.758621 0.245086 0.000934 Mn\n0.755526 0.248486 0.498262 Mn\n0.755471 0.746685 0.497796 Mn\n0.091886 0.088134 0.245207 Mn\n0.107541 0.101393 0.750921 Mn\n0.108412 0.599912 0.250256 Mn\n0.105793 0.590367 0.750352 Mn\n0.594637 0.088931 0.245781 Mn\n0.610446 0.099738 0.748963 Mn\n0.598140 0.595505 0.247179 Mn\n0.615597 0.592927 0.752164 Mn\n0.355394 0.407104 0.246233 Mn\n0.355783 0.401155 0.748237 Mn\n0.339561 0.900747 0.240866 Mn\n0.364167 0.911224 0.751262 Mn\n0.858773 0.406105 0.251331 Mn\n0.858405 0.399392 0.750472 Mn\n0.850667 0.907378 0.245808 Mn\n0.864203 0.905001 0.750619 Mn\n0.122531 0.121305 0.488752 O\n0.117262 0.129577 0.984664 O\n0.124791 0.618334 0.482832 O\n0.121997 0.625122 0.980498 O\n0.619620 0.117678 0.483315 O\n0.619912 0.123308 0.979580 O\n0.623410 0.617231 0.483434 O\n0.624207 0.636146 0.988019 O\n0.164794 0.400022 0.034185 O\n0.140383 0.383351 0.518224 O\n0.179002 0.911737 0.026224 O\n0.139998 0.881322 0.517427 O\n0.643341 0.377484 0.009591 O\n0.639829 0.381019 0.516931 O\n0.678379 0.907934 0.028456 O\n0.636592 0.879066 0.512822 O\n0.371958 0.117632 0.487763 O\n0.371549 0.108784 0.981721 O\n0.373707 0.615378 0.481459 O\n0.368157 0.614804 0.979793 O\n0.869658 0.111458 0.480817 O\n0.873604 0.101772 0.989339 O\n0.872173 0.613330 0.478930 O\n0.868161 0.598617 0.979802 O\n0.392867 0.370947 0.011733 O\n0.387674 0.383867 0.513567 O\n0.412502 0.872791 0.016589 O\n0.389988 0.885560 0.517534 O\n0.898343 0.376528 0.017173 O\n0.888329 0.383682 0.514630 O\n0.933385 0.860875 0.026255 O\n0.884154 0.878052 0.507263 O\n0.101047 0.106669 0.133149 O\n0.073728 0.092174 0.632122 O\n0.090148 0.612772 0.129860 O\n0.081520 0.599749 0.629438 O\n0.594318 0.105530 0.128698 O\n0.581267 0.094740 0.631866 O\n0.593173 0.587443 0.133095 O\n0.582030 0.597899 0.629150 O\n0.452213 0.401480 0.368465 O\n0.447248 0.406390 0.866016 O\n0.438957 0.906173 0.367854 O\n0.465786 0.900561 0.873955 O\n0.954175 0.399655 0.370575 O\n0.969175 0.396673 0.875546 O\n0.955736 0.904715 0.368332 O\n0.960918 0.904095 0.876004 O\n0.340068 0.264170 0.130433 O\n0.329613 0.287851 0.632173 O\n0.338175 0.761734 0.127531 O\n0.336580 0.781768 0.630510 O\n0.825717 0.272622 0.129377 O\n0.832456 0.277335 0.627217 O\n0.848710 0.770524 0.130694 O\n0.835948 0.782994 0.627706 O\n0.194119 0.211462 0.369179 O\n0.197077 0.214698 0.869895 O\n0.200137 0.721209 0.371245 O\n0.203304 0.726547 0.871683 O\n0.694960 0.216437 0.368508 O\n0.707945 0.210210 0.867906 O\n0.679166 0.711167 0.364998 O\n0.714829 0.728267 0.876656 O\n0.400097 0.074975 0.238664 O\n0.428639 0.087600 0.750908 O\n0.406826 0.581659 0.236525 O\n0.423923 0.565595 0.749843 O\n0.897440 0.082371 0.237429 O\n0.925673 0.081460 0.749794 O\n0.921596 0.575890 0.249065 O\n0.917037 0.575260 0.750462 O\n0.169014 0.427801 0.249615 O\n0.174651 0.415468 0.750635 O\n0.147432 0.908901 0.239678 O\n0.176735 0.939649 0.751857 O\n0.669274 0.437034 0.251227 O\n0.669099 0.415433 0.752119 O\n0.662281 0.916498 0.248123 O\n0.676024 0.936515 0.749495 O\n",
"nsites": 144,
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"elements": [
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"Mg",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mg-Mn-O-Ti",
"density": 3.8450120356208535,
"density_atomic": 0.07884320072966014,
"volume": 1826.409870062878,
"volume_molar": 7.63812314095275,
"formula_full": "Ca28 Mg4 Ti4 Mn28 O80",
"formula_reduced": "Ca7MgTiMn7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1130.30321861,
"energy_per_atom": -7.849327907013889,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:37.471000Z",
"spacegroup": 1
},
{
"id": "mp-1204577",
"created_at": "2022-09-04T14:39:08.171172Z",
"structure_string": "Te24 C96 F192\n1.0\n-13.777147 -13.777147 -0.000000\n-13.777147 0.000000 -13.777147\n-0.000000 -13.777147 -13.777147\nTe C F\n24 96 192\ndirect\n0.250000 0.750000 0.971526 Te\n0.528474 0.971526 0.750000 Te\n0.971526 0.528474 0.250000 Te\n0.750000 0.250000 0.528474 Te\n0.971526 0.250000 0.750000 Te\n0.750000 0.528474 0.971526 Te\n0.250000 0.971526 0.528474 Te\n0.528474 0.750000 0.250000 Te\n0.750000 0.971526 0.250000 Te\n0.971526 0.750000 0.528474 Te\n0.528474 0.250000 0.971526 Te\n0.250000 0.528474 0.750000 Te\n0.750000 0.250000 0.028474 Te\n0.471526 0.028474 0.250000 Te\n0.028474 0.471526 0.750000 Te\n0.250000 0.750000 0.471526 Te\n0.028474 0.750000 0.250000 Te\n0.250000 0.471526 0.028474 Te\n0.750000 0.028474 0.471526 Te\n0.471526 0.250000 0.750000 Te\n0.250000 0.028474 0.750000 Te\n0.028474 0.250000 0.471526 Te\n0.471526 0.750000 0.028474 Te\n0.750000 0.471526 0.250000 Te\n0.155732 0.766940 0.932801 C\n0.644527 0.932801 0.766940 C\n0.932801 0.644527 0.155732 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},
{
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"created_at": "2022-09-04T14:39:08.184947Z",
"structure_string": "Li4 B4\n1.0\n3.079669 0.000000 0.000000\n0.000000 5.715397 0.000000\n0.000000 0.000000 6.150395\nLi B\n4 4\ndirect\n0.250000 0.242213 0.256651 Li\n0.750000 0.757787 0.743349 Li\n0.750000 0.742213 0.243349 Li\n0.250000 0.257787 0.756651 Li\n0.250000 0.526914 0.499295 B\n0.750000 0.473086 0.500705 B\n0.750000 0.026914 0.000705 B\n0.250000 0.973086 0.999295 B\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"B"
],
"chemical_system": "B-Li",
"density": 1.0891881945231687,
"density_atomic": 0.07389865506777286,
"volume": 108.25636803082756,
"volume_molar": 8.149188580600097,
"formula_full": "Li4 B4",
"formula_reduced": "LiB",
"formula_anonymous": "AB",
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"updated_at": "2021-11-28T01:34:31.906000Z",
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},
{
"id": "mp-1186920",
"created_at": "2022-09-04T14:39:08.186783Z",
"structure_string": "Sb1 Au1 O3\n1.0\n4.002397 0.000000 0.000000\n0.000000 4.002397 0.000000\n0.000000 0.000000 4.002397\nSb Au O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Au-O-Sb",
"density": 9.497927454465973,
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"volume": 64.11512496108023,
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"formula_full": "Sb1 Au1 O3",
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"updated_at": "2021-11-28T01:34:31.535000Z",
"spacegroup": 221
},
{
"id": "mp-759429",
"created_at": "2022-09-04T14:39:08.186923Z",
"structure_string": "Li12 Mn8 F28\n1.0\n10.874483 0.000000 0.000000\n0.000000 7.598561 0.000000\n0.000000 5.065269 7.595600\nLi Mn F\n12 8 28\ndirect\n0.584507 0.748710 0.709625 Li\n0.206764 0.354076 0.028254 Li\n0.903770 0.110152 0.195215 Li\n0.084507 0.251290 0.790375 Li\n0.293236 0.354076 0.528254 Li\n0.403770 0.889848 0.304785 Li\n0.596230 0.110152 0.695215 Li\n0.706764 0.645924 0.471746 Li\n0.915493 0.748710 0.209625 Li\n0.096230 0.889848 0.804785 Li\n0.793236 0.645924 0.971746 Li\n0.415493 0.251290 0.290375 Li\n0.278724 0.707755 0.644897 Mn\n0.916404 0.768126 0.615531 Mn\n0.416404 0.231874 0.884469 Mn\n0.778724 0.292245 0.855103 Mn\n0.221276 0.707755 0.144897 Mn\n0.583596 0.768126 0.115531 Mn\n0.083596 0.231874 0.384469 Mn\n0.721276 0.292245 0.355103 Mn\n0.454617 0.561311 0.754688 F\n0.363985 0.198004 0.117102 F\n0.729961 0.617111 0.698698 F\n0.780843 0.338696 0.085033 F\n0.893752 0.128704 0.428459 F\n0.071350 0.208264 0.171427 F\n0.374069 0.971273 0.469827 F\n0.229961 0.382889 0.801302 F\n0.954617 0.438689 0.745312 F\n0.136015 0.198004 0.617102 F\n0.874069 0.028727 0.030173 F\n0.719157 0.338696 0.585033 F\n0.571350 0.791736 0.328573 F\n0.606248 0.128704 0.928459 F\n0.393752 0.871296 0.071541 F\n0.428650 0.208264 0.671427 F\n0.280843 0.661304 0.414967 F\n0.125931 0.971273 0.969827 F\n0.863984 0.801996 0.382898 F\n0.045383 0.561311 0.254688 F\n0.770039 0.617111 0.198698 F\n0.625931 0.028727 0.530173 F\n0.928650 0.791736 0.828573 F\n0.106248 0.871296 0.571541 F\n0.219157 0.661304 0.914967 F\n0.270039 0.382889 0.301302 F\n0.636015 0.801996 0.882898 F\n0.545383 0.438689 0.245312 F\n",
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"nelements": 3,
"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.790597828702374,
"density_atomic": 0.07647846781528986,
"volume": 627.6276365254753,
"volume_molar": 7.874295775046936,
"formula_full": "Li12 Mn8 F28",
"formula_reduced": "Li3Mn2F7",
"formula_anonymous": "A2B3C7",
"energy": -294.24661713,
"energy_per_atom": -6.130137856875,
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"updated_at": "2021-11-28T01:34:27.689000Z",
"spacegroup": 14
}
]
}