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{
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"results": [
{
"id": "mp-582242",
"created_at": "2022-09-04T14:41:59.111339Z",
"structure_string": "La8 Ni4 Br7\n1.0\n2.016230 14.832250 0.000000\n-2.016230 14.832250 0.000000\n0.000000 0.650450 8.767745\nLa Ni Br\n8 4 7\ndirect\n0.210056 0.210056 0.776823 La\n0.012565 0.012565 0.189282 La\n0.597787 0.597787 0.649884 La\n0.402213 0.402213 0.350116 La\n0.373895 0.373895 0.938892 La\n0.789944 0.789944 0.223177 La\n0.987435 0.987435 0.810718 La\n0.626105 0.626105 0.061108 La\n0.459017 0.459017 0.054129 Ni\n0.899657 0.899657 0.134685 Ni\n0.100343 0.100343 0.865315 Ni\n0.540983 0.540983 0.945871 Ni\n0.787595 0.787595 0.868172 Br\n0.212405 0.212405 0.131828 Br\n0.301810 0.301810 0.483356 Br\n0.698190 0.698190 0.516644 Br\n0.500000 0.500000 0.500000 Br\n0.103514 0.103514 0.353918 Br\n0.896486 0.896486 0.646082 Br\n",
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{
"id": "mp-1178963",
"created_at": "2022-09-04T14:42:00.596646Z",
"structure_string": "Ti1 F3\n1.0\n2.267794 -3.317465 0.000000\n2.267794 3.317465 0.000000\n-2.585193 0.000000 3.076563\nTi F\n1 3\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.000000 0.500000 0.000000 F\n",
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"density": 3.7615110518351607,
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"volume": 46.29198033748813,
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"formula_full": "Ti1 F3",
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"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:35:33.379000Z",
"spacegroup": 166
},
{
"id": "mp-1193519",
"created_at": "2022-09-04T14:42:00.275607Z",
"structure_string": "Li2 U4 Cl6 O16\n1.0\n7.820580 -0.055651 -0.697904\n-1.010995 8.021050 -3.199062\n0.216031 0.093629 8.710233\nLi U Cl O\n2 4 6 16\ndirect\n0.638100 0.191931 0.776296 Li\n0.361900 0.808069 0.223704 Li\n0.186691 0.193297 0.205449 U\n0.813309 0.806703 0.794551 U\n0.629584 0.516369 0.338033 U\n0.370416 0.483631 0.661967 U\n0.446227 0.295793 0.021723 Cl\n0.553773 0.704207 0.978277 Cl\n0.887944 0.970392 0.141037 Cl\n0.112056 0.029608 0.858963 Cl\n0.090230 0.245669 0.520489 Cl\n0.909770 0.754331 0.479511 Cl\n0.307665 0.025869 0.212876 O\n0.692334 0.974131 0.787124 O\n0.070111 0.354063 0.186265 O\n0.929889 0.645937 0.813735 O\n0.747248 0.351809 0.347664 O\n0.252752 0.648191 0.652336 O\n0.505775 0.677018 0.315402 O\n0.494225 0.322982 0.684598 O\n0.385550 0.384059 0.385494 O\n0.614450 0.615941 0.614506 O\n0.718393 0.460727 0.069846 O\n0.281607 0.539273 0.930154 O\n0.871745 0.321262 0.833404 O\n0.128255 0.678738 0.166596 O\n0.567211 0.021057 0.475556 O\n0.432789 0.978943 0.524444 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"U",
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],
"chemical_system": "Cl-Li-O-U",
"density": 4.335135183883482,
"density_atomic": 0.05095052366266678,
"volume": 549.5527422913726,
"volume_molar": 11.81958560400947,
"formula_full": "Li2 U4 Cl6 O16",
"formula_reduced": "LiU2Cl3O8",
"formula_anonymous": "AB2C3D8",
"energy": -187.09826468,
"energy_per_atom": -6.682080881428571,
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"updated_at": "2021-11-28T01:35:40.270000Z",
"spacegroup": 2
},
{
"id": "mp-21200",
"created_at": "2022-09-04T14:41:59.201441Z",
"structure_string": "Pu1 Ga2\n1.0\n2.311464 -4.003573 0.000000\n2.311464 4.003573 0.000000\n0.000000 0.000000 3.375888\nPu Ga\n1 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.500000 Ga\n",
"nsites": 3,
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"elements": [
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],
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"density": 10.190615087595182,
"density_atomic": 0.048014050356258116,
"volume": 62.48171061887892,
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"formula_full": "Pu1 Ga2",
"formula_reduced": "PuGa2",
"formula_anonymous": "AB2",
"energy": -21.57133724,
"energy_per_atom": -7.190445746666666,
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"updated_at": "2021-11-28T01:35:33.190000Z",
"spacegroup": 191
},
{
"id": "mp-19758",
"created_at": "2022-09-04T14:42:00.291260Z",
"structure_string": "Sm3 Pb1 C1\n1.0\n5.807830 0.000000 0.000000\n0.000000 5.807830 0.000000\n0.000000 0.000000 5.807830\nSm Pb C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.500000 0.000000 0.500000 Sm\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
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"elements": [
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"Pb",
"C"
],
"chemical_system": "C-Pb-Sm",
"density": 5.681599334566553,
"density_atomic": 0.02552279999297784,
"volume": 195.9032708549087,
"volume_molar": 23.595141448653315,
"formula_full": "Sm3 Pb1 C1",
"formula_reduced": "Sm3PbC",
"formula_anonymous": "ABC3",
"energy": -19.19102587,
"energy_per_atom": -3.838205174,
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"energy_uncorrected": -19.19102587,
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"updated_at": "2021-11-28T01:35:32.882000Z",
"spacegroup": 221
},
{
"id": "mp-1209083",
"created_at": "2022-09-04T14:42:00.302473Z",
"structure_string": "Sr6 Li3 Si3 O12\n1.0\n2.991099 -5.180736 0.000000\n2.991099 5.180736 0.000000\n0.000000 0.000000 13.597281\nSr Li Si O\n6 3 3 12\ndirect\n0.182150 0.522589 0.932256 Sr\n0.477411 0.659561 0.265590 Sr\n0.522589 0.182150 0.067744 Sr\n0.340439 0.817850 0.598923 Sr\n0.659561 0.477411 0.734410 Sr\n0.817850 0.340439 0.401077 Sr\n0.740021 0.000000 0.833333 Li\n0.000000 0.740021 0.166667 Li\n0.259979 0.259979 0.500000 Li\n0.199546 0.000000 0.333333 Si\n0.000000 0.199546 0.666667 Si\n0.800454 0.800454 0.000000 Si\n0.261056 0.181340 0.642206 O\n0.818660 0.079716 0.975540 O\n0.181340 0.261056 0.357794 O\n0.920284 0.738944 0.308873 O\n0.079716 0.818660 0.024460 O\n0.738944 0.920284 0.691127 O\n0.965394 0.350076 0.569794 O\n0.649924 0.615319 0.903128 O\n0.350076 0.965394 0.430206 O\n0.384681 0.034606 0.236461 O\n0.615319 0.649924 0.096872 O\n0.034606 0.384681 0.763539 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Li",
"Si",
"O"
],
"chemical_system": "Li-O-Si-Sr",
"density": 3.2421641412297744,
"density_atomic": 0.05695173034241832,
"volume": 421.4094963524667,
"volume_molar": 10.574113769313588,
"formula_full": "Sr6 Li3 Si3 O12",
"formula_reduced": "Sr2LiSiO4",
"formula_anonymous": "ABC2D4",
"energy": -160.64508504,
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"updated_at": "2021-11-28T01:35:33.759000Z",
"spacegroup": 152
},
{
"id": "mp-557055",
"created_at": "2022-09-04T14:41:58.168173Z",
"structure_string": "Cu2 Cl2 F20\n1.0\n9.312312 0.000000 0.000000\n0.000000 5.148387 0.000000\n0.000000 1.771659 7.684736\nCu Cl F\n2 2 20\ndirect\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cl\n0.500000 0.000000 0.000000 Cl\n0.096957 0.408488 0.841774 F\n0.596957 0.091512 0.158226 F\n0.903043 0.591512 0.158226 F\n0.403043 0.908488 0.841774 F\n0.097743 0.785411 0.974026 F\n0.597743 0.714589 0.025974 F\n0.902257 0.214589 0.025974 F\n0.402257 0.285411 0.974026 F\n0.120656 0.341064 0.154097 F\n0.620656 0.158936 0.845903 F\n0.879344 0.658936 0.845903 F\n0.379344 0.841064 0.154097 F\n0.104320 0.780451 0.408777 F\n0.604320 0.719549 0.591223 F\n0.895680 0.219549 0.591223 F\n0.395680 0.280451 0.408777 F\n0.157918 0.112452 0.588387 F\n0.657918 0.387548 0.411613 F\n0.842082 0.887548 0.411613 F\n0.342082 0.612452 0.588387 F\n",
"nsites": 24,
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"elements": [
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"Cl",
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],
"chemical_system": "Cl-Cu-F",
"density": 2.6049163454854716,
"density_atomic": 0.06514087473188163,
"volume": 368.4322646692028,
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"formula_full": "Cu2 Cl2 F20",
"formula_reduced": "CuClF10",
"formula_anonymous": "ABC10",
"energy": -74.98418312999999,
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"updated_at": "2021-11-28T01:35:28.800000Z",
"spacegroup": 14
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{
"id": "mp-778606",
"created_at": "2022-09-04T14:42:00.354050Z",
"structure_string": "Na28 Fe8 O32\n1.0\n5.799943 -0.077870 0.091516\n0.159688 9.225254 -0.019049\n-0.621708 -0.033413 18.030058\nNa Fe O\n28 8 32\ndirect\n0.093140 0.159519 0.889534 Na\n0.120291 0.997185 0.718453 Na\n0.091883 0.338774 0.389963 Na\n0.224009 0.801814 0.864524 Na\n0.121637 0.501051 0.218365 Na\n0.174142 0.100592 0.538975 Na\n0.222119 0.697790 0.365575 Na\n0.176752 0.398564 0.039503 Na\n0.270597 0.447364 0.541493 Na\n0.429406 0.458412 0.863479 Na\n0.391011 0.661878 0.687685 Na\n0.270837 0.053092 0.042206 Na\n0.431680 0.041639 0.363679 Na\n0.395739 0.841212 0.186869 Na\n0.604261 0.158788 0.813131 Na\n0.568320 0.958361 0.636321 Na\n0.729163 0.946908 0.957794 Na\n0.608989 0.338122 0.312315 Na\n0.570594 0.541588 0.136521 Na\n0.729403 0.552636 0.458507 Na\n0.823248 0.601436 0.960497 Na\n0.777881 0.302210 0.634425 Na\n0.825858 0.899408 0.461025 Na\n0.878363 0.498949 0.781635 Na\n0.775991 0.198186 0.135476 Na\n0.908117 0.661226 0.610037 Na\n0.879709 0.002815 0.281547 Na\n0.906860 0.840481 0.110466 Na\n0.284831 0.328975 0.703367 Fe\n0.287015 0.780880 0.523110 Fe\n0.283989 0.172962 0.202971 Fe\n0.289006 0.718558 0.022937 Fe\n0.710994 0.281442 0.977063 Fe\n0.716011 0.827038 0.797029 Fe\n0.712985 0.219120 0.476890 Fe\n0.715169 0.671025 0.296633 Fe\n0.094034 0.853404 0.988137 O\n0.116368 0.474076 0.668166 O\n0.130260 0.245741 0.771860 O\n0.097905 0.648137 0.487612 O\n0.205006 0.866852 0.605171 O\n0.110803 0.026684 0.168084 O\n0.115783 0.253472 0.270833 O\n0.242232 0.585952 0.952699 O\n0.204039 0.635162 0.106461 O\n0.244822 0.912449 0.452631 O\n0.359869 0.183360 0.646705 O\n0.368928 0.316524 0.147294 O\n0.459993 0.184128 0.943930 O\n0.456075 0.912430 0.769312 O\n0.543501 0.415290 0.730021 O\n0.537335 0.682807 0.556798 O\n0.462665 0.317193 0.443202 O\n0.456499 0.584710 0.269979 O\n0.543925 0.087570 0.230688 O\n0.540007 0.815872 0.056070 O\n0.631072 0.683476 0.852706 O\n0.640131 0.816640 0.353295 O\n0.755178 0.087551 0.547369 O\n0.795961 0.364838 0.893539 O\n0.757768 0.414048 0.047301 O\n0.884217 0.746528 0.729167 O\n0.889197 0.973316 0.831916 O\n0.794994 0.133148 0.394829 O\n0.902095 0.351863 0.512388 O\n0.869740 0.754259 0.228140 O\n0.883632 0.525924 0.331834 O\n0.905966 0.146596 0.011863 O\n",
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"elements": [
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],
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"density": 2.756136885895261,
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"volume": 965.4593163948367,
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"formula_full": "Na28 Fe8 O32",
"formula_reduced": "Na7(FeO4)2",
"formula_anonymous": "A2B7C8",
"energy": -368.0166488,
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"spacegroup": 14
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{
"id": "mp-13430",
"created_at": "2022-09-04T14:42:00.678512Z",
"structure_string": "Nd2 Al1 Co2\n1.0\n-2.010426 2.806295 4.423703\n2.010426 -2.806295 4.423703\n2.010426 2.806295 -4.423703\nNd Al Co\n2 1 2\ndirect\n0.300849 0.800849 0.500000 Nd\n0.699151 0.199151 0.500000 Nd\n0.000000 0.000000 0.000000 Al\n0.270242 0.500000 0.770242 Co\n0.729758 0.500000 0.229758 Co\n",
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"formula_full": "Nd2 Al1 Co2",
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{
"id": "mp-1028241",
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"structure_string": "Mg14 Al1 Mo1\n1.0\n6.258796 0.000000 -0.000000\n-3.129398 5.420275 -0.000000\n-0.000000 0.000000 9.971145\nMg Al Mo\n14 1 1\ndirect\n0.166622 0.833311 0.125000 Mg\n0.167746 0.833873 0.625000 Mg\n0.666689 0.333378 0.125000 Mg\n0.666127 0.332254 0.625000 Mg\n0.666689 0.833311 0.125000 Mg\n0.666127 0.833873 0.625000 Mg\n0.325959 0.174041 0.379458 Mg\n0.325959 0.174041 0.870542 Mg\n0.325959 0.651918 0.379458 Mg\n0.325959 0.651918 0.870542 Mg\n0.848082 0.174041 0.379458 Mg\n0.848082 0.174041 0.870542 Mg\n0.833333 0.666667 0.375963 Mg\n0.833333 0.666667 0.874037 Mg\n0.166667 0.333333 0.125000 Al\n0.166667 0.333333 0.625000 Mo\n",
"nsites": 16,
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"elements": [
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{
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"structure_string": "Yb1 Cu5\n1.0\n2.484211 -4.302780 0.000000\n2.484211 4.302780 0.000000\n0.000000 0.000000 4.084341\nYb Cu\n1 5\ndirect\n0.000000 0.000000 0.000000 Yb\n0.333333 0.666667 0.000000 Cu\n0.666667 0.333333 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n",
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"elements": [
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],
"chemical_system": "Cu-Yb",
"density": 9.33334873198712,
"density_atomic": 0.06871659618022838,
"volume": 87.31515141208874,
"volume_molar": 8.763735538071852,
"formula_full": "Yb1 Cu5",
"formula_reduced": "YbCu5",
"formula_anonymous": "AB5",
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"formation_energy": null,
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"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0006284,
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"updated_at": "2021-11-28T01:35:33.880000Z",
"spacegroup": 191
},
{
"id": "mp-1247322",
"created_at": "2022-09-04T14:42:03.127375Z",
"structure_string": "Nb2 C12 N18\n1.0\n7.001116 0.405667 0.000000\n9.868408 6.805576 0.000000\n0.000000 0.000000 12.355788\nNb C N\n2 12 18\ndirect\n0.000000 0.274269 0.250000 Nb\n0.000000 0.725731 0.750000 Nb\n0.686226 0.754472 0.250000 C\n0.686226 0.559301 0.750000 C\n0.313774 0.245528 0.750000 C\n0.313774 0.440699 0.250000 C\n0.688598 0.303731 0.902445 C\n0.688598 0.007671 0.097555 C\n0.688598 0.303731 0.597555 C\n0.688598 0.007671 0.402445 C\n0.311402 0.696269 0.097555 C\n0.311402 0.992329 0.902445 C\n0.311402 0.696269 0.402445 C\n0.311402 0.992329 0.597555 C\n0.000000 0.547230 0.250000 N\n0.000000 0.452770 0.750000 N\n0.388447 0.942655 0.250000 N\n0.388447 0.668898 0.750000 N\n0.611553 0.057345 0.750000 N\n0.611553 0.331102 0.250000 N\n0.000000 0.121425 0.943722 N\n0.000000 0.878575 0.056278 N\n0.000000 0.121425 0.556278 N\n0.000000 0.878575 0.443722 N\n0.392473 0.473203 0.869077 N\n0.392473 0.134324 0.130923 N\n0.392473 0.473203 0.630923 N\n0.392473 0.134324 0.369077 N\n0.607527 0.526797 0.130923 N\n0.607527 0.865676 0.869077 N\n0.607527 0.526797 0.369077 N\n0.607527 0.865676 0.630923 N\n",
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],
"chemical_system": "C-N-Nb",
"density": 1.7923785687664067,
"density_atomic": 0.05934191472766768,
"volume": 539.2478511496405,
"volume_molar": 10.148207700470822,
"formula_full": "Nb2 C12 N18",
"formula_reduced": "Nb(C2N3)3",
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"updated_at": "2021-11-28T01:35:37.246000Z",
"spacegroup": 63
}
]
}