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{
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"results": [
{
"id": "mp-684034",
"created_at": "2022-09-04T14:47:36.713791Z",
"structure_string": "Ba84 Cd16 Sb72\n1.0\n9.231220 -9.668858 0.000000\n9.231220 9.668858 0.000000\n0.000000 0.000000 37.836663\nBa Cd Sb\n84 16 72\ndirect\n0.895485 0.104515 0.377817 Ba\n0.767514 0.892671 0.670191 Ba\n0.563534 0.757750 0.322922 Ba\n0.392671 0.267514 0.170191 Ba\n0.063459 0.242024 0.075659 Ba\n0.323068 0.001700 0.531447 Ba\n0.498300 0.176932 0.968553 Ba\n0.936541 0.757976 0.924341 Ba\n0.485484 0.269490 0.277494 Ba\n0.267514 0.392671 0.829809 Ba\n0.104515 0.895485 0.622183 Ba\n0.755642 0.244358 0.542465 Ba\n0.411710 0.939926 0.129098 Ba\n0.924546 0.824401 0.439281 Ba\n0.242250 0.436466 0.322922 Ba\n0.269007 0.730993 0.796102 Ba\n0.007319 0.729803 0.718704 Ba\n0.255642 0.744358 0.957535 Ba\n0.988092 0.773101 0.039078 Ba\n0.604515 0.395485 0.877817 Ba\n0.742024 0.563459 0.575659 Ba\n0.560074 0.088290 0.370902 Ba\n0.730510 0.514516 0.277494 Ba\n0.270197 0.992681 0.718704 Ba\n0.324401 0.424546 0.939281 Ba\n0.063534 0.257750 0.177078 Ba\n0.742250 0.936466 0.177078 Ba\n0.892671 0.767514 0.329809 Ba\n0.436541 0.257976 0.575659 Ba\n0.985484 0.769490 0.222506 Ba\n0.769007 0.230993 0.703898 Ba\n0.936466 0.742250 0.822922 Ba\n0.726899 0.511908 0.460922 Ba\n0.730993 0.269007 0.203898 Ba\n0.770197 0.492681 0.781296 Ba\n0.436466 0.242250 0.677078 Ba\n0.773101 0.988092 0.960922 Ba\n0.607329 0.732486 0.829809 Ba\n0.514516 0.730510 0.722506 Ba\n0.488092 0.273101 0.460922 Ba\n0.257750 0.063534 0.822922 Ba\n0.232486 0.107329 0.329809 Ba\n0.269490 0.485484 0.722506 Ba\n0.998300 0.676932 0.531447 Ba\n0.176932 0.498300 0.031447 Ba\n0.911710 0.439926 0.370902 Ba\n0.563459 0.742024 0.424341 Ba\n0.244358 0.755642 0.457535 Ba\n0.939926 0.411710 0.870902 Ba\n0.823068 0.501700 0.968553 Ba\n0.011908 0.226899 0.960922 Ba\n0.395485 0.604515 0.122183 Ba\n0.744358 0.255642 0.042465 Ba\n0.757976 0.936541 0.075659 Ba\n0.757750 0.563534 0.677078 Ba\n0.175599 0.075454 0.439281 Ba\n0.107329 0.232486 0.670191 Ba\n0.424546 0.324401 0.060719 Ba\n0.732486 0.607329 0.170191 Ba\n0.242024 0.063459 0.924341 Ba\n0.230993 0.769007 0.296102 Ba\n0.014516 0.230510 0.777494 Ba\n0.001700 0.323068 0.468553 Ba\n0.501700 0.823068 0.031447 Ba\n0.273101 0.488092 0.539078 Ba\n0.824401 0.924546 0.560719 Ba\n0.229803 0.507319 0.218704 Ba\n0.439926 0.911710 0.629098 Ba\n0.230510 0.014516 0.222506 Ba\n0.676932 0.998300 0.468553 Ba\n0.729803 0.007319 0.281296 Ba\n0.507319 0.229803 0.781296 Ba\n0.575454 0.675599 0.939281 Ba\n0.075454 0.175599 0.560719 Ba\n0.675599 0.575454 0.060719 Ba\n0.588290 0.060074 0.870902 Ba\n0.226899 0.011908 0.039078 Ba\n0.511908 0.726899 0.539078 Ba\n0.769490 0.985484 0.777494 Ba\n0.492681 0.770197 0.218704 Ba\n0.992681 0.270197 0.281296 Ba\n0.060074 0.588290 0.129098 Ba\n0.088290 0.560074 0.629098 Ba\n0.257976 0.436541 0.424341 Ba\n0.611394 0.152357 0.126928 Cd\n0.347643 0.888606 0.373072 Cd\n0.490375 0.509625 0.354389 Cd\n0.509625 0.490375 0.645611 Cd\n0.009625 0.990375 0.854389 Cd\n0.888606 0.347643 0.626928 Cd\n0.648478 0.351522 0.373071 Cd\n0.148478 0.851522 0.126929 Cd\n0.152357 0.611394 0.873072 Cd\n0.652357 0.111394 0.626928 Cd\n0.851522 0.148478 0.873071 Cd\n0.388606 0.847643 0.873072 Cd\n0.111394 0.652357 0.373072 Cd\n0.847643 0.388606 0.126928 Cd\n0.990375 0.009625 0.145611 Cd\n0.351522 0.648478 0.626929 Cd\n0.379226 0.620774 0.876228 Sb\n0.466553 0.920751 0.942601 Sb\n0.535239 0.071146 0.200929 Sb\n0.257223 0.742777 0.689376 Sb\n0.022451 0.977549 0.288369 Sb\n0.754444 0.754444 0.000000 Sb\n0.254698 0.745302 0.563481 Sb\n0.197361 0.075210 0.130024 Sb\n0.533447 0.079249 0.057399 Sb\n0.420751 0.966553 0.442601 Sb\n0.245556 0.245556 0.000000 Sb\n0.242777 0.757223 0.189376 Sb\n0.594157 0.769837 0.121776 Sb\n0.754698 0.245302 0.936519 Sb\n0.069564 0.930436 0.515937 Sb\n0.736676 0.763324 0.250000 Sb\n0.966553 0.420751 0.557399 Sb\n0.245302 0.754698 0.063481 Sb\n0.120774 0.879226 0.376228 Sb\n0.236676 0.263324 0.250000 Sb\n0.424790 0.302639 0.369976 Sb\n0.571146 0.035239 0.700929 Sb\n0.230163 0.405843 0.121776 Sb\n0.697361 0.575210 0.369976 Sb\n0.075210 0.197361 0.869976 Sb\n0.924790 0.802639 0.130024 Sb\n0.079249 0.533447 0.942601 Sb\n0.035239 0.571146 0.299071 Sb\n0.454840 0.545160 0.470046 Sb\n0.954840 0.045160 0.029954 Sb\n0.769837 0.594157 0.878224 Sb\n0.545160 0.454840 0.529954 Sb\n0.930436 0.069564 0.484063 Sb\n0.159380 0.840620 0.874840 Sb\n0.579249 0.033447 0.557399 Sb\n0.964761 0.428854 0.700929 Sb\n0.939235 0.060765 0.223112 Sb\n0.757223 0.242777 0.810624 Sb\n0.340620 0.659380 0.374840 Sb\n0.840620 0.159380 0.125160 Sb\n0.060765 0.939235 0.776888 Sb\n0.405843 0.230163 0.878224 Sb\n0.905843 0.730163 0.621776 Sb\n0.522451 0.477549 0.211631 Sb\n0.928854 0.464761 0.200929 Sb\n0.620774 0.379226 0.123772 Sb\n0.745302 0.254698 0.436519 Sb\n0.263324 0.236676 0.750000 Sb\n0.254444 0.254444 0.500000 Sb\n0.045160 0.954840 0.970046 Sb\n0.094157 0.269837 0.378224 Sb\n0.430436 0.569564 0.015937 Sb\n0.742777 0.257223 0.310624 Sb\n0.763324 0.736676 0.750000 Sb\n0.071146 0.535239 0.799071 Sb\n0.269837 0.094157 0.621776 Sb\n0.569564 0.430436 0.984063 Sb\n0.560765 0.439235 0.723112 Sb\n0.920751 0.466553 0.057399 Sb\n0.745556 0.745556 0.500000 Sb\n0.977549 0.022451 0.711631 Sb\n0.428854 0.964761 0.299071 Sb\n0.477549 0.522451 0.788369 Sb\n0.302639 0.424790 0.630024 Sb\n0.033447 0.579249 0.442601 Sb\n0.879226 0.120774 0.623772 Sb\n0.659380 0.340620 0.625160 Sb\n0.730163 0.905843 0.378224 Sb\n0.575210 0.697361 0.630024 Sb\n0.464761 0.928854 0.799071 Sb\n0.439235 0.560765 0.276888 Sb\n0.802639 0.924790 0.869976 Sb\n",
"nsites": 172,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Sb"
],
"chemical_system": "Ba-Cd-Sb",
"density": 5.43349508591745,
"density_atomic": 0.025465449180150528,
"volume": 6754.249602401213,
"volume_molar": 23.64828013595008,
"formula_full": "Ba84 Cd16 Sb72",
"formula_reduced": "Ba21(Cd2Sb9)2",
"formula_anonymous": "A4B18C21",
"energy": -655.43906706,
"energy_per_atom": -3.8106922503488367,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -641.61506706,
"band_gap": 0.7307000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011509,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.906000Z",
"spacegroup": 64
},
{
"id": "mp-600224",
"created_at": "2022-09-04T14:39:41.510355Z",
"structure_string": "Mo24 P2 H48 C12 N6 O80\n1.0\n9.799307 -8.390391 0.000000\n9.799307 8.390391 0.000000\n2.615261 0.000000 12.632715\nMo P H C N O\n24 2 48 12 6 80\ndirect\n0.981239 0.549822 0.757496 Mo\n0.450178 0.242504 0.018761 Mo\n0.198120 0.421484 0.421376 Mo\n0.952085 0.745275 0.952044 Mo\n0.242504 0.018761 0.450178 Mo\n0.549822 0.757496 0.981239 Mo\n0.578516 0.578624 0.801880 Mo\n0.745275 0.952044 0.952085 Mo\n0.757496 0.981239 0.549822 Mo\n0.254725 0.047956 0.047915 Mo\n0.801880 0.578516 0.578624 Mo\n0.047915 0.254725 0.047956 Mo\n0.018770 0.242488 0.450054 Mo\n0.047956 0.047915 0.254725 Mo\n0.450054 0.018770 0.242488 Mo\n0.578624 0.801880 0.578516 Mo\n0.549946 0.981230 0.757512 Mo\n0.421484 0.421376 0.198120 Mo\n0.981230 0.757512 0.549946 Mo\n0.242488 0.450054 0.018770 Mo\n0.421376 0.198120 0.421484 Mo\n0.018761 0.450178 0.242504 Mo\n0.952044 0.952085 0.745275 Mo\n0.757512 0.549946 0.981230 Mo\n0.765457 0.765457 0.765457 P\n0.234543 0.234543 0.234543 P\n0.631084 0.624322 0.240588 H\n0.739718 0.848378 0.322629 H\n0.258668 0.676471 0.152967 H\n0.388364 0.658451 0.283775 H\n0.845754 0.846387 0.214277 H\n0.677371 0.260282 0.151622 H\n0.368916 0.375678 0.759412 H\n0.831561 0.307884 0.209451 H\n0.611636 0.341549 0.716225 H\n0.214277 0.845754 0.846387 H\n0.692187 0.168859 0.791323 H\n0.322629 0.739718 0.848378 H\n0.375678 0.759412 0.368916 H\n0.209451 0.831561 0.307884 H\n0.790549 0.168439 0.692116 H\n0.624322 0.240588 0.631084 H\n0.335940 0.606822 0.716548 H\n0.323529 0.847033 0.741332 H\n0.785723 0.154246 0.153613 H\n0.154246 0.153613 0.785723 H\n0.831141 0.208677 0.307813 H\n0.168859 0.791323 0.692187 H\n0.791323 0.692187 0.168859 H\n0.848378 0.322629 0.739718 H\n0.847033 0.741332 0.323529 H\n0.208677 0.307813 0.831141 H\n0.664060 0.393178 0.283452 H\n0.741332 0.323529 0.847033 H\n0.260282 0.151622 0.677371 H\n0.658451 0.283775 0.388364 H\n0.240588 0.631084 0.624322 H\n0.393178 0.283452 0.664060 H\n0.151622 0.677371 0.260282 H\n0.846387 0.214277 0.845754 H\n0.283452 0.664060 0.393178 H\n0.341549 0.716225 0.611636 H\n0.676471 0.152967 0.258668 H\n0.307884 0.209451 0.831561 H\n0.168439 0.692116 0.790549 H\n0.152967 0.258668 0.676471 H\n0.716225 0.611636 0.341549 H\n0.307813 0.831141 0.208677 H\n0.153613 0.785723 0.154246 H\n0.759412 0.368916 0.375678 H\n0.283775 0.388364 0.658451 H\n0.716548 0.335940 0.606822 H\n0.692116 0.790549 0.168439 H\n0.606822 0.716548 0.335940 H\n0.332877 0.710585 0.332350 C\n0.289415 0.667650 0.667123 C\n0.273741 0.796963 0.797961 C\n0.667123 0.289415 0.667650 C\n0.797961 0.273741 0.796963 C\n0.203037 0.202039 0.726259 C\n0.726259 0.203037 0.202039 C\n0.667650 0.667123 0.289415 C\n0.202039 0.726259 0.203037 C\n0.710585 0.332350 0.332877 C\n0.796963 0.797961 0.273741 C\n0.332350 0.332877 0.710585 C\n0.737694 0.737604 0.217569 N\n0.262306 0.262396 0.782431 N\n0.217569 0.737694 0.737604 N\n0.782431 0.262306 0.262396 N\n0.262396 0.782431 0.262306 N\n0.737604 0.217569 0.737694 N\n0.911652 0.657141 0.497672 O\n0.637794 0.048692 0.637644 O\n0.349381 0.153031 0.995481 O\n0.304847 0.305063 0.154162 O\n0.845838 0.695153 0.694937 O\n0.497672 0.911652 0.657141 O\n0.502328 0.088348 0.342859 O\n0.856971 0.856995 0.016968 O\n0.506516 0.212876 0.506438 O\n0.918388 0.551669 0.220787 O\n0.493562 0.493484 0.787124 O\n0.995246 0.153172 0.349244 O\n0.867798 0.515668 0.867909 O\n0.958813 0.289834 0.959266 O\n0.349244 0.995246 0.153172 O\n0.551669 0.220787 0.918388 O\n0.637644 0.637794 0.048692 O\n0.154162 0.304847 0.305063 O\n0.220787 0.918388 0.551669 O\n0.694937 0.845838 0.695153 O\n0.212876 0.506438 0.506516 O\n0.846828 0.650756 0.004754 O\n0.448331 0.779213 0.081612 O\n0.497550 0.657190 0.911708 O\n0.302089 0.302097 0.458144 O\n0.362206 0.951308 0.362356 O\n0.650756 0.004754 0.846828 O\n0.143029 0.143005 0.983032 O\n0.289834 0.959266 0.958813 O\n0.041187 0.710166 0.040734 O\n0.132091 0.132202 0.484332 O\n0.088348 0.342859 0.502328 O\n0.305063 0.154162 0.304847 O\n0.959266 0.958813 0.289834 O\n0.541856 0.697911 0.697903 O\n0.856995 0.016968 0.856971 O\n0.153031 0.995481 0.349381 O\n0.650619 0.846969 0.004519 O\n0.778979 0.448690 0.081915 O\n0.040734 0.041187 0.710166 O\n0.657141 0.497672 0.911652 O\n0.779213 0.081612 0.448331 O\n0.493484 0.787124 0.493562 O\n0.846969 0.004519 0.650619 O\n0.342810 0.088292 0.502450 O\n0.081612 0.448331 0.779213 O\n0.502450 0.342810 0.088292 O\n0.787124 0.493562 0.493484 O\n0.657190 0.911708 0.497550 O\n0.004519 0.650619 0.846969 O\n0.458144 0.302089 0.302097 O\n0.448690 0.081915 0.778979 O\n0.697903 0.541856 0.697911 O\n0.710166 0.040734 0.041187 O\n0.506438 0.506516 0.212876 O\n0.132202 0.484332 0.132091 O\n0.362356 0.362206 0.951308 O\n0.081915 0.778979 0.448690 O\n0.983032 0.143029 0.143005 O\n0.342859 0.502328 0.088348 O\n0.918085 0.221021 0.551310 O\n0.695153 0.694937 0.845838 O\n0.826041 0.826041 0.826041 O\n0.951308 0.362356 0.362206 O\n0.995481 0.349381 0.153031 O\n0.697911 0.697903 0.541856 O\n0.221021 0.551310 0.918085 O\n0.153172 0.349244 0.995246 O\n0.484332 0.132091 0.132202 O\n0.088292 0.502450 0.342810 O\n0.016968 0.856971 0.856995 O\n0.173959 0.173959 0.173959 O\n0.302097 0.458144 0.302089 O\n0.911708 0.497550 0.657190 O\n0.515668 0.867909 0.867798 O\n0.867909 0.867798 0.515668 O\n0.004754 0.846828 0.650756 O\n0.048692 0.637644 0.637794 O\n0.551310 0.918085 0.221021 O\n0.143005 0.983032 0.143029 O\n",
"nsites": 172,
"nelements": 6,
"elements": [
"Mo",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mo-N-O-P",
"density": 3.1343154683689796,
"density_atomic": 0.08279882796025435,
"volume": 2077.324090656991,
"volume_molar": 7.273219812834535,
"formula_full": "Mo24 P2 H48 C12 N6 O80",
"formula_reduced": "Mo12PH24C6N3O40",
"formula_anonymous": "AB3C6D12E24F40",
"energy": -1225.2450075099998,
"energy_per_atom": -7.123517485523255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1091.27100751,
"band_gap": 2.3325,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0035579,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.862000Z",
"spacegroup": 148
},
{
"id": "mp-1204006",
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"updated_at": "2021-11-28T01:34:47.081000Z",
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},
{
"id": "mp-704853",
"created_at": "2022-09-04T14:44:18.190063Z",
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"formula_full": "Cr4 Fe16 P8 C72 O72",
"formula_reduced": "CrFe4P2(CO)18",
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"energy": -1320.471004,
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"updated_at": "2021-11-28T01:36:38.496000Z",
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},
{
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"created_at": "2022-09-04T14:45:01.765960Z",
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C\n0.431896 0.350212 0.968393 C\n0.080168 0.334915 0.017126 C\n0.568104 0.649788 0.031607 C\n0.668394 0.906047 0.151782 C\n0.168394 0.593953 0.848218 C\n0.858792 0.023605 0.515761 Br\n0.358792 0.476395 0.484239 Br\n0.141208 0.976395 0.484239 Br\n0.455592 0.621097 0.752101 Br\n0.544408 0.378903 0.247899 Br\n0.955592 0.878903 0.247899 Br\n0.044408 0.121097 0.752101 Br\n0.641208 0.523605 0.515761 Br\n",
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"elements": [
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],
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"formula_full": "Cd4 Si12 P4 H108 C36 Br8",
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"updated_at": "2021-11-28T01:36:51.727000Z",
"spacegroup": 14
},
{
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"updated_at": "2021-11-28T01:36:04.387000Z",
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{
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