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{
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"results": [
{
"id": "mp-557672",
"created_at": "2022-09-04T14:46:13.911215Z",
"structure_string": "Ga16 Pb16 S40\n1.0\n11.214878 0.000000 0.000000\n0.000000 12.124882 0.000000\n0.000000 0.000000 12.574549\nGa Pb S\n16 16 40\ndirect\n0.264829 0.540149 0.525333 Ga\n0.435688 0.800778 0.043166 Ga\n0.264829 0.040149 0.974667 Ga\n0.564312 0.699222 0.543166 Ga\n0.935688 0.699222 0.043166 Ga\n0.564312 0.199222 0.956834 Ga\n0.235171 0.540149 0.025333 Ga\n0.064312 0.300778 0.956834 Ga\n0.935688 0.199222 0.456834 Ga\n0.764829 0.459851 0.974667 Ga\n0.435688 0.300778 0.456834 Ga\n0.735171 0.959851 0.025333 Ga\n0.235171 0.040149 0.474667 Ga\n0.064312 0.800778 0.543166 Ga\n0.735171 0.459851 0.474667 Ga\n0.764829 0.959851 0.525333 Ga\n0.235781 0.754989 0.806539 Pb\n0.490245 0.982799 0.706810 Pb\n0.009755 0.982799 0.206810 Pb\n0.264219 0.754989 0.306539 Pb\n0.509755 0.017201 0.293190 Pb\n0.735781 0.245011 0.693461 Pb\n0.764219 0.745011 0.306539 Pb\n0.990245 0.517201 0.706810 Pb\n0.490245 0.482799 0.793190 Pb\n0.264219 0.254989 0.193461 Pb\n0.009755 0.482799 0.293190 Pb\n0.764219 0.245011 0.193461 Pb\n0.509755 0.517201 0.206810 Pb\n0.990245 0.017201 0.793190 Pb\n0.735781 0.745011 0.806539 Pb\n0.235781 0.254989 0.693461 Pb\n0.742233 0.137162 0.464742 S\n0.242233 0.362838 0.464742 S\n0.006774 0.789570 0.714780 S\n0.588711 0.376235 0.028344 S\n0.074014 0.113389 0.567572 S\n0.425986 0.113389 0.067572 S\n0.257767 0.862838 0.535258 S\n0.993226 0.710430 0.214780 S\n0.242233 0.862838 0.035258 S\n0.993226 0.210430 0.285220 S\n0.753843 0.470607 0.794916 S\n0.746157 0.470607 0.294916 S\n0.574014 0.886611 0.932428 S\n0.088711 0.123765 0.028344 S\n0.253843 0.529393 0.705084 S\n0.757767 0.637162 0.535258 S\n0.911289 0.876235 0.971656 S\n0.246157 0.029393 0.294916 S\n0.506774 0.210430 0.785220 S\n0.742233 0.637162 0.035258 S\n0.411289 0.623765 0.971656 S\n0.253843 0.029393 0.794916 S\n0.246157 0.529393 0.205084 S\n0.574014 0.386611 0.567572 S\n0.925986 0.886611 0.432428 S\n0.911289 0.376235 0.528344 S\n0.925986 0.386611 0.067572 S\n0.074014 0.613389 0.932428 S\n0.257767 0.362838 0.964742 S\n0.425986 0.613389 0.432428 S\n0.746157 0.970607 0.205084 S\n0.411289 0.123765 0.528344 S\n0.757767 0.137162 0.964742 S\n0.506774 0.710430 0.714780 S\n0.006774 0.289570 0.785220 S\n0.088711 0.623765 0.471656 S\n0.493226 0.289570 0.285220 S\n0.588711 0.876235 0.471656 S\n0.493226 0.789570 0.214780 S\n0.753843 0.970607 0.705084 S\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Ga",
"Pb",
"S"
],
"chemical_system": "Ga-Pb-S",
"density": 5.548515501302367,
"density_atomic": 0.042108328723077196,
"volume": 1709.87550879788,
"volume_molar": 14.301543050079793,
"formula_full": "Ga16 Pb16 S40",
"formula_reduced": "Ga2Pb2S5",
"formula_anonymous": "A2B2C5",
"energy": -338.38129663,
"energy_per_atom": -4.699740230972222,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -318.26129662999995,
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"total_magnetization": 9.2e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.024000Z",
"spacegroup": 61
},
{
"id": "mp-16803",
"created_at": "2022-09-04T14:44:03.803433Z",
"structure_string": "Ca2 Co6 P8 O28\n1.0\n7.721158 0.000000 0.000000\n0.000000 7.453918 0.000000\n0.000000 3.544869 8.846101\nCa Co P O\n2 6 8 28\ndirect\n0.000000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.127024 0.814483 0.525010 Co\n0.627024 0.185517 0.974990 Co\n0.872976 0.185517 0.474990 Co\n0.372976 0.814483 0.025010 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.934768 0.401917 0.703513 P\n0.434768 0.598083 0.796487 P\n0.065232 0.598083 0.296487 P\n0.565232 0.401917 0.203513 P\n0.203619 0.119582 0.691038 P\n0.703619 0.880418 0.808962 P\n0.796381 0.880418 0.308962 P\n0.296381 0.119582 0.191038 P\n0.376549 0.169920 0.607070 O\n0.876549 0.830080 0.892930 O\n0.623451 0.830080 0.392930 O\n0.123451 0.169920 0.107070 O\n0.382167 0.724430 0.631196 O\n0.882167 0.275570 0.868804 O\n0.617833 0.275570 0.368804 O\n0.117833 0.724430 0.131196 O\n0.808108 0.379519 0.588147 O\n0.308108 0.620481 0.911853 O\n0.191892 0.620481 0.411853 O\n0.691892 0.379519 0.088147 O\n0.122397 0.324630 0.675452 O\n0.622397 0.675370 0.824548 O\n0.877603 0.675370 0.324548 O\n0.377603 0.324630 0.175452 O\n0.523326 0.605606 0.195361 O\n0.023326 0.394394 0.304639 O\n0.476674 0.394394 0.804639 O\n0.976674 0.605606 0.695361 O\n0.787863 0.991754 0.137128 O\n0.287863 0.008246 0.362872 O\n0.212137 0.008246 0.862872 O\n0.712137 0.991754 0.637128 O\n0.421910 0.028585 0.112107 O\n0.921910 0.971415 0.387893 O\n0.578090 0.971415 0.887893 O\n0.078090 0.028585 0.612107 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ca",
"Co",
"P",
"O"
],
"chemical_system": "Ca-Co-O-P",
"density": 3.6840654214836026,
"density_atomic": 0.08642387450686516,
"volume": 509.1185769101896,
"volume_molar": 6.968144849281927,
"formula_full": "Ca2 Co6 P8 O28",
"formula_reduced": "CaCo3(P2O7)2",
"formula_anonymous": "AB3C4D14",
"energy": -338.38467059000004,
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"updated_at": "2021-11-28T01:36:37.421000Z",
"spacegroup": 14
},
{
"id": "mp-1200680",
"created_at": "2022-09-04T14:48:04.370523Z",
"structure_string": "Dy2 H18 C10 N4 O16\n1.0\n-6.789064 0.000000 0.000000\n0.000000 0.000000 -8.687217\n3.394532 -9.229694 0.000000\nDy H C N O\n2 18 10 4 16\ndirect\n0.142708 0.750000 0.285415 Dy\n0.857292 0.250000 0.714585 Dy\n0.654353 0.250000 0.308706 H\n0.345647 0.750000 0.691294 H\n0.661880 0.172487 0.013855 H\n0.648025 0.827513 0.986145 H\n0.338120 0.672487 0.986145 H\n0.351975 0.327513 0.013855 H\n0.823054 0.102813 0.187090 H\n0.635964 0.897187 0.812910 H\n0.176946 0.602813 0.812910 H\n0.364036 0.397187 0.187090 H\n0.685580 0.750000 0.371159 H\n0.314420 0.250000 0.628841 H\n0.235253 0.000000 0.000000 H\n0.764747 0.500000 0.000000 H\n0.917944 0.445431 0.419903 H\n0.498041 0.554569 0.580097 H\n0.082056 0.945431 0.580097 H\n0.501959 0.054569 0.419903 H\n0.625684 0.750000 0.251367 C\n0.374316 0.250000 0.748633 C\n0.071907 0.000000 0.000000 C\n0.928093 0.500000 0.000000 C\n0.991295 0.525327 0.511351 C\n0.479944 0.474673 0.488649 C\n0.008705 0.025327 0.488649 C\n0.520056 0.974673 0.511351 C\n0.595002 0.250000 0.190004 C\n0.404998 0.750000 0.809996 C\n0.698397 0.167716 0.124456 N\n0.573941 0.832284 0.875544 N\n0.301603 0.667716 0.875544 N\n0.426059 0.332284 0.124456 N\n0.429065 0.765353 0.187476 O\n0.241589 0.234647 0.812524 O\n0.570935 0.265353 0.812524 O\n0.758411 0.734647 0.187476 O\n0.033054 0.926143 0.098617 O\n0.934437 0.073857 0.901383 O\n0.966946 0.426143 0.901383 O\n0.065563 0.573857 0.098617 O\n0.065807 0.650978 0.483758 O\n0.582049 0.349022 0.516243 O\n0.934193 0.150978 0.516243 O\n0.417951 0.849022 0.483758 O\n0.004261 0.984021 0.364087 O\n0.640173 0.015979 0.635913 O\n0.995739 0.484021 0.635913 O\n0.359827 0.515979 0.364087 O\n",
"nsites": 50,
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"elements": [
"Dy",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Dy-H-N-O",
"density": 2.3649533987184506,
"density_atomic": 0.09185274272204831,
"volume": 544.3495590687246,
"volume_molar": 6.556299334711588,
"formula_full": "Dy2 H18 C10 N4 O16",
"formula_reduced": "DyH9C5(NO4)2",
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"energy": -338.38960438,
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"updated_at": "2021-11-28T01:38:25.640000Z",
"spacegroup": 20
},
{
"id": "mp-768357",
"created_at": "2022-09-04T14:42:10.601655Z",
"structure_string": "Ba2 Ti11 O24\n1.0\n-7.329141 0.000000 0.000000\n-0.316564 -7.399687 0.000000\n1.880081 1.772269 8.596653\nBa Ti O\n2 11 24\ndirect\n0.002959 0.999887 0.224491 Ba\n0.018224 0.005509 0.785761 Ba\n0.473219 0.183765 0.621809 Ti\n0.477184 0.187658 0.265923 Ti\n0.190621 0.508898 0.109975 Ti\n0.177166 0.536757 0.454231 Ti\n0.188492 0.509542 0.789081 Ti\n0.806912 0.479359 0.212233 Ti\n0.802039 0.487526 0.882557 Ti\n0.808943 0.471287 0.546172 Ti\n0.521465 0.835087 0.731973 Ti\n0.505875 0.838409 0.051481 Ti\n0.520184 0.819387 0.390044 Ti\n0.332445 0.029043 0.082716 O\n0.362441 0.043693 0.400858 O\n0.345795 0.030990 0.708553 O\n0.286771 0.371329 0.277209 O\n0.283813 0.378886 0.942490 O\n0.293710 0.379883 0.611850 O\n0.048226 0.645343 0.283408 O\n0.049406 0.647347 0.614594 O\n0.048709 0.649044 0.950724 O\n0.623174 0.291968 0.483606 O\n0.640751 0.295936 0.800254 O\n0.640263 0.289592 0.174828 O\n0.378099 0.701024 0.185559 O\n0.383934 0.701663 0.509669 O\n0.368406 0.714924 0.844584 O\n0.951218 0.357402 0.050306 O\n0.956541 0.359378 0.387513 O\n0.957264 0.360225 0.716679 O\n0.710334 0.625967 0.717388 O\n0.701071 0.619504 0.056365 O\n0.712298 0.628048 0.390883 O\n0.656072 0.929044 0.934333 O\n0.644739 0.950413 0.262117 O\n0.649182 0.952777 0.603524 O\n",
"nsites": 37,
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"elements": [
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],
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"volume": 466.2252856378851,
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"formula_full": "Ba2 Ti11 O24",
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"formula_anonymous": "A2B11C24",
"energy": -338.4053059,
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"updated_at": "2021-11-28T01:35:42.055000Z",
"spacegroup": 1
},
{
"id": "mp-26339",
"created_at": "2022-09-04T14:40:20.833893Z",
"structure_string": "Li4 Mn4 P8 O28\n1.0\n8.070303 0.000000 0.000000\n0.000000 6.952830 0.000000\n0.000000 3.684954 8.952562\nLi Mn P O\n4 4 8 28\ndirect\n0.129507 0.792676 0.023783 Li\n0.370493 0.792676 0.523783 Li\n0.629507 0.207324 0.476217 Li\n0.870493 0.207324 0.976217 Li\n0.764520 0.724025 0.495762 Mn\n0.735480 0.724025 0.995762 Mn\n0.264520 0.275975 0.004238 Mn\n0.235480 0.275975 0.504238 Mn\n0.461339 0.047181 0.797056 P\n0.038661 0.047181 0.297056 P\n0.581779 0.453673 0.800057 P\n0.081779 0.546327 0.699943 P\n0.538661 0.952819 0.202944 P\n0.961339 0.952819 0.702944 P\n0.918221 0.453673 0.300057 P\n0.418221 0.546327 0.199943 P\n0.918750 0.612928 0.135730 O\n0.064862 0.151320 0.650794 O\n0.317240 0.045224 0.898089 O\n0.594827 0.226808 0.788072 O\n0.586259 0.905355 0.369254 O\n0.935138 0.848680 0.349206 O\n0.682760 0.954776 0.101911 O\n0.405173 0.773192 0.211928 O\n0.913741 0.905355 0.869254 O\n0.564862 0.848680 0.849206 O\n0.817240 0.954776 0.601911 O\n0.413741 0.094645 0.630746 O\n0.771745 0.464034 0.394929 O\n0.088462 0.467872 0.364279 O\n0.094827 0.773192 0.711928 O\n0.588462 0.532128 0.135721 O\n0.271745 0.535966 0.105071 O\n0.418750 0.387072 0.364270 O\n0.086259 0.094645 0.130746 O\n0.728255 0.464034 0.894929 O\n0.411538 0.467872 0.864279 O\n0.905173 0.226808 0.288072 O\n0.911538 0.532128 0.635721 O\n0.228255 0.535966 0.605071 O\n0.081250 0.387072 0.864270 O\n0.182760 0.045224 0.398089 O\n0.435138 0.151320 0.150794 O\n0.581250 0.612928 0.635730 O\n",
"nsites": 44,
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"formula_full": "Li4 Mn4 P8 O28",
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{
"id": "mp-1196911",
"created_at": "2022-09-04T14:45:36.774627Z",
"structure_string": "Mn4 Pb4 S8 O32\n1.0\n6.858790 0.000000 0.000000\n0.000000 6.858790 0.000000\n0.000000 0.000000 13.988944\nMn Pb S O\n4 4 8 32\ndirect\n0.333637 0.666363 0.250000 Mn\n0.666363 0.333637 0.750000 Mn\n0.166363 0.166363 0.500000 Mn\n0.833637 0.833637 0.000000 Mn\n0.750296 0.249704 0.250000 Pb\n0.249704 0.750296 0.750000 Pb\n0.749704 0.749704 0.500000 Pb\n0.250296 0.250296 0.000000 Pb\n0.673779 0.253393 0.507085 S\n0.326221 0.746607 0.007085 S\n0.753393 0.826221 0.757085 S\n0.246607 0.173779 0.257085 S\n0.746607 0.326221 0.992915 S\n0.253393 0.673779 0.492915 S\n0.826221 0.753393 0.242915 S\n0.173779 0.246607 0.742915 S\n0.839796 0.110837 0.512893 O\n0.160204 0.889163 0.012893 O\n0.610837 0.660204 0.762893 O\n0.389163 0.339796 0.262893 O\n0.889163 0.160204 0.987107 O\n0.110837 0.839796 0.487107 O\n0.660204 0.610837 0.237107 O\n0.339796 0.389163 0.737107 O\n0.670828 0.375979 0.594876 O\n0.329172 0.624021 0.094876 O\n0.875979 0.829172 0.844876 O\n0.124021 0.170828 0.344876 O\n0.624021 0.329172 0.905124 O\n0.375979 0.670828 0.405124 O\n0.829172 0.875979 0.155124 O\n0.170828 0.124021 0.655124 O\n0.490891 0.139758 0.495599 O\n0.509109 0.860242 0.995599 O\n0.639758 0.009109 0.745599 O\n0.360242 0.990891 0.245599 O\n0.860242 0.509109 0.004401 O\n0.139758 0.490891 0.504401 O\n0.009109 0.639758 0.254401 O\n0.990891 0.360242 0.754401 O\n0.707467 0.384534 0.423714 O\n0.292533 0.615466 0.923714 O\n0.884534 0.792533 0.673714 O\n0.115466 0.207467 0.173714 O\n0.615466 0.292533 0.076286 O\n0.384534 0.707467 0.576286 O\n0.792533 0.884534 0.326286 O\n0.207467 0.115466 0.826286 O\n",
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"formula_full": "Mn4 Pb4 S8 O32",
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"formula_anonymous": "ABC2D8",
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{
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"structure_string": "Ca8 Nb4 Cr4 O24\n1.0\n-4.473350 -5.586582 3.152644\n8.961698 -0.000099 3.240408\n-4.473559 5.586886 3.152884\nCa Nb Cr O\n8 4 4 24\ndirect\n0.392401 0.248424 0.846343 Ca\n0.892405 0.248428 0.346304 Ca\n0.107514 0.751542 0.653634 Ca\n0.607563 0.751553 0.153654 Ca\n0.903642 0.251550 0.857587 Ca\n0.403634 0.251534 0.357528 Ca\n0.596345 0.748429 0.642402 Ca\n0.096298 0.748426 0.142399 Ca\n0.749965 0.500013 0.750003 Nb\n0.249933 0.499934 0.249993 Nb\n0.999956 0.999896 0.499907 Nb\n0.500004 0.000019 0.999994 Nb\n0.499941 0.999963 0.499980 Cr\n0.250153 0.500055 0.749903 Cr\n0.999993 0.000078 0.000171 Cr\n0.750010 0.499986 0.249892 Cr\n0.066887 0.043486 0.772469 O\n0.566939 0.043495 0.272494 O\n0.433023 0.956474 0.727514 O\n0.933018 0.956480 0.227617 O\n0.477478 0.456468 0.683034 O\n0.977615 0.456474 0.183021 O\n0.022552 0.543491 0.816953 O\n0.522425 0.543467 0.316892 O\n0.271919 0.046525 0.478121 O\n0.771819 0.046521 0.978083 O\n0.228226 0.953542 0.021944 O\n0.728145 0.953569 0.521967 O\n0.271943 0.453548 0.978113 O\n0.771948 0.453549 0.478244 O\n0.228102 0.546508 0.521940 O\n0.728092 0.546519 0.021796 O\n0.155714 0.250495 0.181206 O\n0.655658 0.250386 0.681146 O\n0.344298 0.749570 0.318723 O\n0.844451 0.749549 0.818720 O\n0.068856 0.249629 0.594438 O\n0.568820 0.249587 0.094477 O\n0.431097 0.750319 0.905643 O\n0.931219 0.750520 0.405752 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Nb",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Nb-O",
"density": 4.464418512280445,
"density_atomic": 0.08374068851342059,
"volume": 477.66504802010854,
"volume_molar": 7.191415388273133,
"formula_full": "Ca8 Nb4 Cr4 O24",
"formula_reduced": "Ca2NbCrO6",
"formula_anonymous": "ABC2D6",
"energy": -338.44702374,
"energy_per_atom": -8.4611755935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.96302374,
"band_gap": 2.7637000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.654000Z",
"spacegroup": 14
}
]
}