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{
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"results": [
{
"id": "mp-683897",
"created_at": "2022-09-04T14:39:29.235482Z",
"structure_string": "Pr6 Sn26 Rh8\n1.0\n9.845528 0.000000 0.000000\n0.000000 9.845528 0.000000\n0.000000 0.000000 9.845528\nPr Sn Rh\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Pr\n0.250000 0.000000 0.500000 Pr\n0.000000 0.500000 0.250000 Pr\n0.750000 0.000000 0.500000 Pr\n0.500000 0.250000 0.000000 Pr\n0.500000 0.750000 0.000000 Pr\n0.346598 0.500000 0.807162 Sn\n0.000000 0.846598 0.692838 Sn\n0.307162 0.000000 0.153402 Sn\n0.153402 0.307162 0.000000 Sn\n0.692838 0.000000 0.846598 Sn\n0.000000 0.000000 0.000000 Sn\n0.653402 0.500000 0.807162 Sn\n0.192838 0.653402 0.500000 Sn\n0.807162 0.653402 0.500000 Sn\n0.000000 0.846598 0.307162 Sn\n0.500000 0.807162 0.346598 Sn\n0.346598 0.500000 0.192838 Sn\n0.846598 0.692838 0.000000 Sn\n0.307162 0.000000 0.846598 Sn\n0.500000 0.192838 0.653402 Sn\n0.500000 0.192838 0.346598 Sn\n0.846598 0.307162 0.000000 Sn\n0.653402 0.500000 0.192838 Sn\n0.807162 0.346598 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.192838 0.346598 0.500000 Sn\n0.000000 0.153402 0.307162 Sn\n0.000000 0.153402 0.692838 Sn\n0.500000 0.807162 0.653402 Sn\n0.692838 0.000000 0.153402 Sn\n0.153402 0.692838 0.000000 Sn\n0.750000 0.750000 0.250000 Rh\n0.250000 0.750000 0.250000 Rh\n0.750000 0.250000 0.250000 Rh\n0.250000 0.250000 0.750000 Rh\n0.750000 0.250000 0.750000 Rh\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n0.250000 0.750000 0.750000 Rh\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Pr",
"Sn",
"Rh"
],
"chemical_system": "Pr-Rh-Sn",
"density": 8.27363341951867,
"density_atomic": 0.041912441133517185,
"volume": 954.3705620146326,
"volume_molar": 14.368384654131068,
"formula_full": "Pr6 Sn26 Rh8",
"formula_reduced": "Pr3Sn13Rh4",
"formula_anonymous": "A3B4C13",
"energy": -214.7987653,
"energy_per_atom": -5.3699691325000005,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.7987653,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0001661,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.393000Z",
"spacegroup": 223
},
{
"id": "mp-1026814",
"created_at": "2022-09-04T14:39:29.243494Z",
"structure_string": "Ce1 Hf1 Mg14\n1.0\n6.537505 0.143817 0.000000\n-3.144203 5.445919 0.000000\n0.000000 0.000000 10.446466\nCe Hf Mg\n1 1 14\ndirect\n0.160237 0.330118 0.125000 Ce\n0.175739 0.837869 0.125000 Hf\n0.165103 0.332551 0.625000 Mg\n0.161350 0.830674 0.625000 Mg\n0.662555 0.329486 0.125000 Mg\n0.663876 0.333610 0.625000 Mg\n0.662555 0.833068 0.125000 Mg\n0.663876 0.830265 0.625000 Mg\n0.336363 0.164915 0.380593 Mg\n0.336363 0.164915 0.869407 Mg\n0.336363 0.671450 0.380593 Mg\n0.336363 0.671450 0.869407 Mg\n0.830581 0.165291 0.383270 Mg\n0.830581 0.165291 0.866730 Mg\n0.839046 0.669524 0.369231 Mg\n0.839046 0.669524 0.880769 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ce",
"Hf",
"Mg"
],
"chemical_system": "Ce-Hf-Mg",
"density": 2.9048181157813353,
"density_atomic": 0.0424801597422968,
"volume": 376.64641792928717,
"volume_molar": 14.176360909499719,
"formula_full": "Ce1 Hf1 Mg14",
"formula_reduced": "CeHfMg14",
"formula_anonymous": "ABC14",
"energy": -37.2719688,
"energy_per_atom": -2.32949805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.2719688,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1237038,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.516000Z",
"spacegroup": 38
},
{
"id": "mp-20992",
"created_at": "2022-09-04T14:39:31.060435Z",
"structure_string": "Ce3 In1 C1\n1.0\n4.996041 0.000000 0.000000\n0.000000 4.996041 0.000000\n0.000000 0.000000 4.996041\nCe In C\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Ce\n0.000000 0.500000 0.500000 Ce\n0.500000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ce",
"In",
"C"
],
"chemical_system": "C-Ce-In",
"density": 7.286160137760389,
"density_atomic": 0.040095166666140436,
"volume": 124.70331004316289,
"volume_molar": 15.019617726356971,
"formula_full": "Ce3 In1 C1",
"formula_reduced": "Ce3InC",
"formula_anonymous": "ABC3",
"energy": -31.39530843,
"energy_per_atom": -6.279061686,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.39530843,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3056016,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.311000Z",
"spacegroup": 221
},
{
"id": "mp-1519262",
"created_at": "2022-09-04T14:39:29.080552Z",
"structure_string": "Sr1 Nd1 Ni4 O12\n1.0\n5.400758 0.000000 0.000000\n0.000000 5.400758 -0.000000\n-0.000000 0.000000 7.655989\nSr Nd Ni O\n1 1 4 12\ndirect\n-0.000000 -0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Nd\n-0.000000 0.500000 0.748925 Ni\n-0.000000 0.500000 0.251075 Ni\n0.500000 -0.000000 0.748925 Ni\n0.500000 0.000000 0.251075 Ni\n0.260493 0.260493 0.761634 O\n0.260493 0.260493 0.238366 O\n0.739507 0.739507 0.761634 O\n0.739507 0.739507 0.238366 O\n0.739507 0.260493 0.761634 O\n0.739507 0.260493 0.238366 O\n0.260493 0.739507 0.238366 O\n0.260493 0.739507 0.761634 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 -0.000000 -0.000000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Sr",
"Nd",
"Ni",
"O"
],
"chemical_system": "Nd-Ni-O-Sr",
"density": 4.897549283643934,
"density_atomic": 0.08060496042320679,
"volume": 223.31131862720525,
"volume_molar": 7.471178855968,
"formula_full": "Sr1 Nd1 Ni4 O12",
"formula_reduced": "SrNd(NiO3)4",
"formula_anonymous": "ABC4D12",
"energy": -108.33799847,
"energy_per_atom": -6.018777692777778,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -89.92999847,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.1450469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.173000Z",
"spacegroup": 123
},
{
"id": "mp-1187797",
"created_at": "2022-09-04T14:39:29.121416Z",
"structure_string": "Yb1 Zn1 O3\n1.0\n3.831713 0.000000 0.000000\n0.000000 3.831713 0.000000\n0.000000 0.000000 3.831713\nYb Zn O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Yb",
"Zn",
"O"
],
"chemical_system": "O-Yb-Zn",
"density": 8.45502238151807,
"density_atomic": 0.08887734795112008,
"volume": 56.25730419802639,
"volume_molar": 6.775788093173077,
"formula_full": "Yb1 Zn1 O3",
"formula_reduced": "YbZnO3",
"formula_anonymous": "ABC3",
"energy": -27.3896396,
"energy_per_atom": -5.47792792,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.3286396,
"band_gap": 0.0,
"is_gap_direct": false,
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"total_magnetization": 0.0021261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.374000Z",
"spacegroup": 221
},
{
"id": "mp-1218836",
"created_at": "2022-09-04T14:39:29.125734Z",
"structure_string": "Sr2 Eu2 Tl1 Ni2 O9\n1.0\n0.000000 2.712556 14.997491\n2.685240 0.000000 14.997491\n2.685240 2.712556 0.000000\nSr Eu Tl Ni O\n2 2 1 2 9\ndirect\n0.591800 0.577579 0.422421 Sr\n0.422421 0.408200 0.591800 Sr\n0.704732 0.703521 0.296479 Eu\n0.296479 0.295268 0.704732 Eu\n0.044392 0.955608 0.044392 Tl\n0.149839 0.145860 0.854140 Ni\n0.854140 0.850161 0.149839 Ni\n0.219133 0.218288 0.781712 O\n0.781712 0.780867 0.219133 O\n0.478884 0.521116 0.478884 O\n0.651103 0.647456 0.852215 O\n0.150775 0.147785 0.352544 O\n0.352544 0.348897 0.150775 O\n0.852215 0.849225 0.651103 O\n0.071548 0.069717 0.930283 O\n0.930283 0.928452 0.071548 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Sr",
"Eu",
"Tl",
"Ni",
"O"
],
"chemical_system": "Eu-Ni-O-Sr-Tl",
"density": 7.18190323418869,
"density_atomic": 0.07323346048399844,
"volume": 218.47936577428308,
"volume_molar": 8.223209336551621,
"formula_full": "Sr2 Eu2 Tl1 Ni2 O9",
"formula_reduced": "Sr2Eu2TlNi2O9",
"formula_anonymous": "AB2C2D2E9",
"energy": -118.29815628,
"energy_per_atom": -7.3936347675,
"energy_above_hull": null,
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"energy_uncorrected": -107.03315628,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 15.0553573,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.503000Z",
"spacegroup": 42
},
{
"id": "mp-1110850",
"created_at": "2022-09-04T14:39:29.136627Z",
"structure_string": "K2 Nd1 Ag1 F6\n1.0\n0.000000 4.707072 4.707072\n4.707072 0.000000 4.707072\n4.707072 4.707072 0.000000\nK Nd Ag F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Ag\n0.740808 0.259192 0.259192 F\n0.259192 0.259192 0.740808 F\n0.259192 0.740808 0.740808 F\n0.259192 0.740808 0.259192 F\n0.740808 0.259192 0.740808 F\n0.740808 0.740808 0.259192 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Nd",
"Ag",
"F"
],
"chemical_system": "Ag-F-K-Nd",
"density": 3.537041640869759,
"density_atomic": 0.047942147108221374,
"volume": 208.58473395917528,
"volume_molar": 12.561266282893056,
"formula_full": "K2 Nd1 Ag1 F6",
"formula_reduced": "K2NdAgF6",
"formula_anonymous": "ABC2D6",
"energy": -52.28941171,
"energy_per_atom": -5.228941171000001,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -49.517411710000005,
"band_gap": 2.4403,
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"total_magnetization": 0.0012752,
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"updated_at": "2021-11-28T01:34:38.134000Z",
"spacegroup": 225
},
{
"id": "mp-680394",
"created_at": "2022-09-04T14:39:29.143781Z",
"structure_string": "Ca24 Al8 Cd136\n1.0\n11.199472 -11.208200 0.000000\n11.199472 11.208200 0.000000\n-0.017464 0.000000 15.844609\nCa Al Cd\n24 8 136\ndirect\n0.198836 0.497885 0.310660 Ca\n0.801021 0.501172 0.313979 Ca\n0.501112 0.689599 0.201713 Ca\n0.689599 0.201713 0.501112 Ca\n0.803569 0.502102 0.690603 Ca\n0.502102 0.690603 0.803569 Ca\n0.187703 0.298805 0.998701 Ca\n0.699168 0.001072 0.190219 Ca\n0.998701 0.187703 0.298805 Ca\n0.298805 0.998701 0.187703 Ca\n0.310660 0.198836 0.497885 Ca\n0.698995 0.002394 0.811665 Ca\n0.809270 0.304688 0.000800 Ca\n0.190219 0.699168 0.001072 Ca\n0.304688 0.000800 0.809270 Ca\n0.002394 0.811665 0.698995 Ca\n0.690603 0.803569 0.502102 Ca\n0.313979 0.801021 0.501172 Ca\n0.000800 0.809270 0.304688 Ca\n0.001072 0.190219 0.699168 Ca\n0.497885 0.310660 0.198836 Ca\n0.501172 0.313979 0.801021 Ca\n0.201713 0.501112 0.689599 Ca\n0.811665 0.698995 0.002394 Ca\n0.068124 0.075357 0.947594 Al\n0.075357 0.947594 0.068124 Al\n0.582144 0.432992 0.494294 Al\n0.424765 0.424765 0.424765 Al\n0.432992 0.494294 0.582144 Al\n0.494294 0.582144 0.432992 Al\n0.947594 0.068124 0.075357 Al\n0.945566 0.945566 0.945566 Al\n0.001724 0.772796 0.909661 Cd\n0.697878 0.386838 0.837564 Cd\n0.831203 0.169154 0.168629 Cd\n0.999282 0.405515 0.342812 Cd\n0.169154 0.168629 0.831203 Cd\n0.697043 0.616982 0.164134 Cd\n0.300141 0.385183 0.152627 Cd\n0.656278 0.660261 0.345602 Cd\n0.504916 0.720336 0.588411 Cd\n0.387889 0.160689 0.694779 Cd\n0.501970 0.904398 0.158073 Cd\n0.597557 0.657870 0.002603 Cd\n0.094072 0.156294 0.499367 Cd\n0.345602 0.656278 0.660261 Cd\n0.694779 0.387889 0.160689 Cd\n0.500561 0.997925 0.315915 Cd\n0.595610 0.344845 0.999111 Cd\n0.236570 0.905614 0.998823 Cd\n0.500840 0.263085 0.404350 Cd\n0.905614 0.998823 0.236570 Cd\n0.405515 0.342812 0.999282 Cd\n0.500589 0.100062 0.505965 Cd\n0.998823 0.236570 0.905614 Cd\n0.838729 0.162826 0.839622 Cd\n0.655885 0.000522 0.406559 Cd\n0.280588 0.589290 0.498914 Cd\n0.660170 0.201452 0.883496 Cd\n0.116384 0.344832 0.800332 Cd\n0.501757 0.904925 0.844467 Cd\n0.904398 0.158073 0.501970 Cd\n0.002603 0.597557 0.657870 Cd\n0.688380 0.501467 0.999410 Cd\n0.837574 0.837574 0.837574 Cd\n0.883496 0.660170 0.201452 Cd\n0.616982 0.164134 0.697043 Cd\n0.117621 0.340073 0.198778 Cd\n0.665485 0.665485 0.665485 Cd\n0.301126 0.616449 0.158085 Cd\n0.999882 0.501406 0.185603 Cd\n0.904925 0.844467 0.501757 Cd\n0.000642 0.598600 0.999059 Cd\n0.315915 0.500561 0.997925 Cd\n0.298688 0.379995 0.843302 Cd\n0.198778 0.117621 0.340073 Cd\n0.340911 0.663080 0.338308 Cd\n0.802389 0.883766 0.343272 Cd\n0.156294 0.499367 0.094072 Cd\n0.404350 0.500840 0.263085 Cd\n0.660520 0.802529 0.115535 Cd\n0.346033 0.199718 0.880126 Cd\n0.097281 0.842233 0.502803 Cd\n0.800332 0.116384 0.344832 Cd\n0.656363 0.201118 0.116469 Cd\n0.999410 0.688380 0.501467 Cd\n0.660375 0.803117 0.885779 Cd\n0.201118 0.116469 0.656363 Cd\n0.885779 0.660375 0.803117 Cd\n0.094326 0.001847 0.770830 Cd\n0.844467 0.501757 0.904925 Cd\n0.841417 0.298423 0.623983 Cd\n0.997373 0.241941 0.092225 Cd\n0.406559 0.655885 0.000522 Cd\n0.842233 0.502803 0.097281 Cd\n0.510855 0.501789 0.908634 Cd\n0.324129 0.324129 0.324129 Cd\n0.340073 0.198778 0.117621 Cd\n0.344845 0.999111 0.595610 Cd\n0.908634 0.510855 0.501789 Cd\n0.663080 0.338308 0.340911 Cd\n0.162826 0.839622 0.838729 Cd\n0.342812 0.999282 0.405515 Cd\n0.501406 0.185603 0.999882 Cd\n0.154760 0.154760 0.154760 Cd\n0.617460 0.842141 0.699270 Cd\n0.100062 0.505965 0.500589 Cd\n0.720336 0.588411 0.504916 Cd\n0.505965 0.500589 0.100062 Cd\n0.589290 0.498914 0.280588 Cd\n0.407600 0.995463 0.999879 Cd\n0.699270 0.617460 0.842141 Cd\n0.168629 0.831203 0.169154 Cd\n0.623983 0.841417 0.298423 Cd\n0.241941 0.092225 0.997373 Cd\n0.263085 0.404350 0.500840 Cd\n0.842141 0.699270 0.617460 Cd\n0.498914 0.280588 0.589290 Cd\n0.501789 0.908634 0.510855 Cd\n0.160689 0.694779 0.387889 Cd\n0.385183 0.152627 0.300141 Cd\n0.999059 0.000642 0.598600 Cd\n0.501467 0.999410 0.688380 Cd\n0.116469 0.656363 0.201118 Cd\n0.997925 0.315915 0.500561 Cd\n0.772796 0.909661 0.001724 Cd\n0.770830 0.094326 0.001847 Cd\n0.501198 0.813493 0.000797 Cd\n0.201452 0.883496 0.660170 Cd\n0.995463 0.999879 0.407600 Cd\n0.158085 0.301126 0.616449 Cd\n0.338308 0.340911 0.663080 Cd\n0.616449 0.158085 0.301126 Cd\n0.158073 0.501970 0.904398 Cd\n0.000522 0.406559 0.655885 Cd\n0.802529 0.115535 0.660520 Cd\n0.164134 0.697043 0.616982 Cd\n0.000797 0.501198 0.813493 Cd\n0.660261 0.345602 0.656278 Cd\n0.115535 0.660520 0.802529 Cd\n0.909661 0.001724 0.772796 Cd\n0.001847 0.770830 0.094326 Cd\n0.199718 0.880126 0.346033 Cd\n0.839622 0.838729 0.162826 Cd\n0.298423 0.623983 0.841417 Cd\n0.598600 0.999059 0.000642 Cd\n0.499367 0.094072 0.156294 Cd\n0.152627 0.300141 0.385183 Cd\n0.999879 0.407600 0.995463 Cd\n0.883766 0.343272 0.802389 Cd\n0.343272 0.802389 0.883766 Cd\n0.344832 0.800332 0.116384 Cd\n0.657870 0.002603 0.597557 Cd\n0.405805 0.501829 0.754660 Cd\n0.092225 0.997373 0.241941 Cd\n0.999111 0.595610 0.344845 Cd\n0.803117 0.885779 0.660375 Cd\n0.837564 0.697878 0.386838 Cd\n0.754660 0.405805 0.501829 Cd\n0.379995 0.843302 0.298688 Cd\n0.501829 0.754660 0.405805 Cd\n0.588411 0.504916 0.720336 Cd\n0.843302 0.298688 0.379995 Cd\n0.813493 0.000797 0.501198 Cd\n0.386838 0.837564 0.697878 Cd\n0.185603 0.999882 0.501406 Cd\n0.502803 0.097281 0.842233 Cd\n0.880126 0.346033 0.199718 Cd\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Ca",
"Al",
"Cd"
],
"chemical_system": "Al-Ca-Cd",
"density": 6.873568286349558,
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{
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{
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{
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"structure_string": "Mo30 Pb4 Se38\n1.0\n19.418055 -4.921573 0.000000\n19.418055 4.921573 0.000000\n18.170665 0.000000 8.432654\nMo Pb Se\n30 4 38\ndirect\n0.813850 0.000159 0.126657 Mo\n0.126657 0.813850 0.000159 Mo\n0.000159 0.126657 0.813850 Mo\n0.626657 0.500159 0.313850 Mo\n0.313850 0.626657 0.500159 Mo\n0.500159 0.313850 0.626657 Mo\n0.186150 0.999841 0.873343 Mo\n0.873343 0.186150 0.999841 Mo\n0.999841 0.873343 0.186150 Mo\n0.373343 0.499841 0.686150 Mo\n0.686150 0.373343 0.499841 Mo\n0.499841 0.686150 0.373343 Mo\n0.640448 0.777263 0.950357 Mo\n0.950357 0.640448 0.777263 Mo\n0.777263 0.950357 0.640448 Mo\n0.450357 0.277263 0.140448 Mo\n0.140448 0.450357 0.277263 Mo\n0.277263 0.140448 0.450357 Mo\n0.359552 0.222737 0.049643 Mo\n0.049643 0.359552 0.222737 Mo\n0.222737 0.049643 0.359552 Mo\n0.549643 0.722737 0.859552 Mo\n0.859552 0.549643 0.722737 Mo\n0.722737 0.859552 0.549643 Mo\n0.591169 0.908831 0.750000 Mo\n0.750000 0.591169 0.908831 Mo\n0.908831 0.750000 0.591169 Mo\n0.250000 0.408831 0.091169 Mo\n0.091169 0.250000 0.408831 Mo\n0.408831 0.091169 0.250000 Mo\n0.883705 0.883705 0.883705 Pb\n0.383705 0.383705 0.383705 Pb\n0.116295 0.116295 0.116295 Pb\n0.616295 0.616295 0.616295 Pb\n0.942471 0.699159 0.307685 Se\n0.307685 0.942471 0.699159 Se\n0.699159 0.307685 0.942471 Se\n0.807685 0.199159 0.442471 Se\n0.442471 0.807685 0.199159 Se\n0.199159 0.442471 0.807685 Se\n0.057529 0.300841 0.692315 Se\n0.692315 0.057529 0.300841 Se\n0.300841 0.692315 0.057529 Se\n0.192315 0.800841 0.557529 Se\n0.557529 0.192315 0.800841 Se\n0.800841 0.557529 0.192315 Se\n0.456400 0.078347 0.822947 Se\n0.822947 0.456400 0.078347 Se\n0.078347 0.822947 0.456400 Se\n0.322947 0.578347 0.956400 Se\n0.956400 0.322947 0.578347 Se\n0.578347 0.956400 0.322947 Se\n0.543600 0.921653 0.177053 Se\n0.177053 0.543600 0.921653 Se\n0.921653 0.177053 0.543600 Se\n0.677053 0.421653 0.043600 Se\n0.043600 0.677053 0.421653 Se\n0.421653 0.043600 0.677053 Se\n0.056885 0.443115 0.750000 Se\n0.750000 0.056885 0.443115 Se\n0.443115 0.750000 0.056885 Se\n0.250000 0.943115 0.556885 Se\n0.556885 0.250000 0.943115 Se\n0.943115 0.556885 0.250000 Se\n0.944580 0.944580 0.944580 Se\n0.444580 0.444580 0.444580 Se\n0.055420 0.055420 0.055420 Se\n0.555420 0.555420 0.555420 Se\n0.824962 0.824962 0.824962 Se\n0.324962 0.324962 0.324962 Se\n0.175038 0.175038 0.175038 Se\n0.675038 0.675038 0.675038 Se\n",
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{
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"structure_string": "Li8 Fe4 P4 O20\n1.0\n4.519192 0.000000 0.000000\n0.000000 9.074586 0.000000\n0.000000 0.000000 9.187278\nLi Fe P O\n8 4 4 20\ndirect\n0.586820 0.000000 0.001255 Li\n0.413180 0.000000 0.501255 Li\n0.007029 0.253694 0.001707 Li\n0.992971 0.253694 0.501707 Li\n0.006549 0.500000 0.260122 Li\n0.993451 0.500000 0.760122 Li\n0.007029 0.746306 0.001707 Li\n0.992971 0.746306 0.501707 Li\n0.966793 0.000000 0.284339 Fe\n0.033207 0.000000 0.784339 Fe\n0.447489 0.500000 0.997098 Fe\n0.552511 0.500000 0.497098 Fe\n0.502174 0.248532 0.247879 P\n0.497826 0.248532 0.747879 P\n0.502174 0.751468 0.247879 P\n0.497826 0.751468 0.747879 P\n0.831758 0.000000 0.469376 O\n0.168242 0.000000 0.969376 O\n0.721601 0.150356 0.160819 O\n0.278399 0.150356 0.660819 O\n0.283481 0.154691 0.338520 O\n0.716519 0.154691 0.838520 O\n0.311734 0.345734 0.145034 O\n0.688266 0.345734 0.645034 O\n0.694428 0.347547 0.348043 O\n0.305572 0.347547 0.848043 O\n0.153030 0.500000 0.492868 O\n0.846970 0.500000 0.992868 O\n0.305572 0.652453 0.848043 O\n0.694428 0.652453 0.348043 O\n0.311734 0.654266 0.145034 O\n0.688266 0.654266 0.645034 O\n0.283481 0.845309 0.338520 O\n0.716519 0.845309 0.838520 O\n0.278399 0.849644 0.660819 O\n0.721601 0.849644 0.160819 O\n",
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