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{
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"results": [
{
"id": "mp-1111207",
"created_at": "2022-09-04T14:48:24.753914Z",
"structure_string": "K2 Rb1 Sc1 Cl6\n1.0\n0.000000 5.581160 5.581160\n5.581160 0.000000 5.581160\n5.581160 5.581160 0.000000\nK Rb Sc Cl\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 Rb\n0.000000 0.000000 0.000000 Sc\n0.776625 0.223375 0.223375 Cl\n0.223375 0.223375 0.776625 Cl\n0.223375 0.776625 0.776625 Cl\n0.223375 0.776625 0.223375 Cl\n0.776625 0.223375 0.776625 Cl\n0.776625 0.776625 0.223375 Cl\n",
"nsites": 10,
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"chemical_system": "Cl-K-Rb-Sc",
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"volume": 347.69897839780975,
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"formula_full": "K2 Rb1 Sc1 Cl6",
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"spacegroup": 225
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{
"id": "mp-1212029",
"created_at": "2022-09-04T14:46:59.171910Z",
"structure_string": "K8 La4 Br20\n1.0\n8.654737 0.000000 0.000000\n0.000000 9.366938 0.000000\n0.000000 0.000000 13.725294\nK La Br\n8 4 20\ndirect\n0.950341 0.005346 0.828874 K\n0.049659 0.994654 0.171126 K\n0.450341 0.994654 0.671126 K\n0.049659 0.505346 0.171126 K\n0.549659 0.005346 0.328874 K\n0.950341 0.494654 0.828874 K\n0.549659 0.494654 0.328874 K\n0.450341 0.505346 0.671126 K\n0.923569 0.750000 0.505616 La\n0.076431 0.250000 0.494384 La\n0.423569 0.250000 0.994384 La\n0.576431 0.750000 0.005616 La\n0.127168 0.750000 0.680971 Br\n0.872832 0.250000 0.319029 Br\n0.627168 0.250000 0.819029 Br\n0.372832 0.750000 0.180971 Br\n0.834836 0.043455 0.577933 Br\n0.165164 0.956545 0.422067 Br\n0.334836 0.956545 0.922067 Br\n0.165164 0.543455 0.422067 Br\n0.665164 0.043455 0.077933 Br\n0.834836 0.456545 0.577933 Br\n0.665164 0.456545 0.077933 Br\n0.334836 0.543455 0.922067 Br\n0.574431 0.750000 0.507227 Br\n0.425569 0.250000 0.492773 Br\n0.074431 0.250000 0.992773 Br\n0.925569 0.750000 0.007227 Br\n0.664735 0.750000 0.794708 Br\n0.335265 0.250000 0.205292 Br\n0.164735 0.250000 0.705292 Br\n0.835265 0.750000 0.294708 Br\n",
"nsites": 32,
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],
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"density": 3.680908119335136,
"density_atomic": 0.028759200042156766,
"volume": 1112.6874166559812,
"volume_molar": 20.939875765572147,
"formula_full": "K8 La4 Br20",
"formula_reduced": "K2LaBr5",
"formula_anonymous": "AB2C5",
"energy": -133.66396926,
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"updated_at": "2021-11-28T01:37:44.079000Z",
"spacegroup": 62
},
{
"id": "mp-1114492",
"created_at": "2022-09-04T14:39:43.291575Z",
"structure_string": "Rb3 Au1 Cl6\n1.0\n0.000000 5.581277 5.581277\n5.581277 0.000000 5.581277\n5.581277 5.581277 0.000000\nRb Au Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.774751 0.225249 0.225249 Cl\n0.225249 0.225249 0.774751 Cl\n0.225249 0.774751 0.774751 Cl\n0.225249 0.774751 0.225249 Cl\n0.774751 0.225249 0.774751 Cl\n0.774751 0.774751 0.225249 Cl\n",
"nsites": 10,
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"elements": [
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"Au",
"Cl"
],
"chemical_system": "Au-Cl-Rb",
"density": 3.1808995865554373,
"density_atomic": 0.02875870148058851,
"volume": 347.72084569777184,
"volume_molar": 20.940238779782224,
"formula_full": "Rb3 Au1 Cl6",
"formula_reduced": "Rb3AuCl6",
"formula_anonymous": "AB3C6",
"energy": -32.76765231,
"energy_per_atom": -3.276765231,
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"band_gap": 0.1947,
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"updated_at": "2021-11-28T01:34:36.169000Z",
"spacegroup": 225
},
{
"id": "mp-776922",
"created_at": "2022-09-04T14:40:38.646919Z",
"structure_string": "Rb6 O3\n1.0\n3.696399 -6.402352 0.000000\n3.696399 6.402352 0.000000\n0.000000 0.000000 6.612189\nRb O\n6 3\ndirect\n0.660359 0.000683 0.855216 Rb\n0.001429 0.325929 0.456610 Rb\n0.674071 0.675500 0.456610 Rb\n0.340324 0.339641 0.855216 Rb\n0.324500 0.998571 0.456610 Rb\n0.999317 0.659676 0.855216 Rb\n0.333333 0.666667 0.648668 O\n0.000000 0.000000 0.677485 O\n0.666667 0.333333 0.639721 O\n",
"nsites": 9,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "O-Rb",
"density": 2.975550518842055,
"density_atomic": 0.028757349991949677,
"volume": 312.9634685574108,
"volume_molar": 20.94122289322847,
"formula_full": "Rb6 O3",
"formula_reduced": "Rb2O",
"formula_anonymous": "AB2",
"energy": -30.9024268,
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"updated_at": "2021-11-28T01:35:04.533000Z",
"spacegroup": 143
},
{
"id": "mp-29087",
"created_at": "2022-09-04T14:39:11.322534Z",
"structure_string": "Ba8 Sn12 Sb24\n1.0\n4.493585 0.000000 0.000000\n0.000000 13.615608 0.000000\n0.000000 0.000000 25.008580\nBa Sn Sb\n8 12 24\ndirect\n0.250000 0.048564 0.579231 Ba\n0.750000 0.951436 0.420769 Ba\n0.250000 0.548564 0.920769 Ba\n0.750000 0.451436 0.079231 Ba\n0.250000 0.130235 0.891509 Ba\n0.750000 0.869765 0.108491 Ba\n0.250000 0.630235 0.608491 Ba\n0.750000 0.369765 0.391509 Ba\n0.250000 0.819723 0.901975 Sn\n0.250000 0.319723 0.598025 Sn\n0.750000 0.680277 0.401975 Sn\n0.750000 0.180277 0.098025 Sn\n0.250000 0.194631 0.234221 Sn\n0.750000 0.805369 0.765779 Sn\n0.250000 0.694631 0.265779 Sn\n0.750000 0.305369 0.734221 Sn\n0.750000 0.458502 0.250529 Sn\n0.250000 0.541498 0.749471 Sn\n0.750000 0.958502 0.249471 Sn\n0.250000 0.041498 0.750529 Sn\n0.750000 0.070383 0.997070 Sb\n0.250000 0.929617 0.002930 Sb\n0.750000 0.570383 0.502930 Sb\n0.250000 0.429617 0.497070 Sb\n0.750000 0.934848 0.855915 Sb\n0.250000 0.565152 0.355915 Sb\n0.250000 0.065152 0.144085 Sb\n0.750000 0.434848 0.644085 Sb\n0.750000 0.338840 0.922016 Sb\n0.250000 0.661160 0.077984 Sb\n0.750000 0.838840 0.577984 Sb\n0.250000 0.161160 0.422016 Sb\n0.750000 0.199040 0.497638 Sb\n0.250000 0.800960 0.502362 Sb\n0.750000 0.699040 0.002362 Sb\n0.250000 0.300960 0.997638 Sb\n0.750000 0.151032 0.303338 Sb\n0.250000 0.848968 0.696662 Sb\n0.750000 0.651032 0.196662 Sb\n0.250000 0.348968 0.803338 Sb\n0.750000 0.115983 0.684967 Sb\n0.250000 0.884017 0.315033 Sb\n0.750000 0.615983 0.815033 Sb\n0.250000 0.384017 0.184967 Sb\n",
"nsites": 44,
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"elements": [
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],
"chemical_system": "Ba-Sb-Sn",
"density": 5.90959797064918,
"density_atomic": 0.028756342195076442,
"volume": 1530.0972460792848,
"volume_molar": 20.941956800858666,
"formula_full": "Ba8 Sn12 Sb24",
"formula_reduced": "Ba2(SnSb2)3",
"formula_anonymous": "A2B3C6",
"energy": -185.52805175,
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"updated_at": "2021-11-28T01:34:37.147000Z",
"spacegroup": 62
},
{
"id": "mp-1186353",
"created_at": "2022-09-04T14:39:09.883294Z",
"structure_string": "Nd6 Np2\n1.0\n3.673930 -6.363433 0.000000\n3.673930 6.363433 0.000000\n0.000000 0.000000 5.950058\nNd Np\n6 2\ndirect\n0.830657 0.169343 0.750000 Nd\n0.338686 0.169343 0.750000 Nd\n0.830657 0.661314 0.750000 Nd\n0.169343 0.830657 0.250000 Nd\n0.661314 0.830657 0.250000 Nd\n0.169343 0.338686 0.250000 Nd\n0.666667 0.333333 0.250000 Np\n0.333333 0.666667 0.750000 Np\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Nd-Np",
"density": 7.994709810619173,
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"volume": 278.2105200217696,
"volume_molar": 20.942786406048686,
"formula_full": "Nd6 Np2",
"formula_reduced": "Nd3Np",
"formula_anonymous": "AB3",
"energy": -51.30567852,
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"updated_at": "2021-11-28T01:34:27.988000Z",
"spacegroup": 194
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{
"id": "mp-23184",
"created_at": "2022-09-04T14:39:48.400840Z",
"structure_string": "B2 Cl6\n1.0\n3.238895 -5.609931 0.000000\n3.238895 5.609931 0.000000\n0.000000 0.000000 7.655882\nB Cl\n2 6\ndirect\n0.333333 0.666667 0.250000 B\n0.666667 0.333333 0.750000 B\n0.068786 0.393166 0.250000 Cl\n0.675620 0.068786 0.750000 Cl\n0.393166 0.324380 0.750000 Cl\n0.606834 0.675620 0.250000 Cl\n0.324380 0.931214 0.250000 Cl\n0.931214 0.606834 0.750000 Cl\n",
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"volume": 278.21440684846135,
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"updated_at": "2021-11-28T01:34:23.381000Z",
"spacegroup": 176
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{
"id": "mp-1111710",
"created_at": "2022-09-04T14:39:47.697479Z",
"structure_string": "Cs1 Rb2 Al1 Cl6\n1.0\n0.000000 5.581574 5.581574\n5.581574 0.000000 5.581574\n5.581574 5.581574 0.000000\nCs Rb Al Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.789831 0.210169 0.210169 Cl\n0.210169 0.210169 0.789831 Cl\n0.210169 0.789831 0.789831 Cl\n0.210169 0.789831 0.210169 Cl\n0.789831 0.210169 0.789831 Cl\n0.789831 0.789831 0.210169 Cl\n",
"nsites": 10,
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"elements": [
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"Al",
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],
"chemical_system": "Al-Cl-Cs-Rb",
"density": 2.5952608943981175,
"density_atomic": 0.02875411090460229,
"volume": 347.7763591152955,
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"formula_full": "Cs1 Rb2 Al1 Cl6",
"formula_reduced": "CsRb2AlCl6",
"formula_anonymous": "ABC2D6",
"energy": -38.91162299,
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"updated_at": "2021-11-28T01:34:35.105000Z",
"spacegroup": 225
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{
"id": "mp-1222780",
"created_at": "2022-09-04T14:40:52.077539Z",
"structure_string": "La3 Y3\n1.0\n17.758974 -1.843385 0.000000\n17.758974 1.843385 0.000000\n17.567630 0.000000 3.187097\nLa Y\n3 3\ndirect\n0.001529 0.001529 0.001529 La\n0.499726 0.499726 0.499726 La\n0.610653 0.610653 0.610653 La\n0.110135 0.110135 0.110135 Y\n0.887703 0.887703 0.887703 Y\n0.390254 0.390254 0.390254 Y\n",
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"density": 5.438591690974972,
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"volume": 208.6696068587739,
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"formula_full": "La3 Y3",
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"energy": -33.99217657,
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"updated_at": "2021-11-28T01:35:02.202000Z",
"spacegroup": 160
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{
"id": "mp-1213727",
"created_at": "2022-09-04T14:42:47.032177Z",
"structure_string": "Cs8 P12 Se24\n1.0\n10.848430 0.000000 0.000000\n0.000000 11.171133 0.000000\n0.000000 9.180337 12.628405\nCs P Se\n8 12 24\ndirect\n0.998967 0.755928 0.254028 Cs\n0.001033 0.244072 0.745972 Cs\n0.498967 0.244072 0.245972 Cs\n0.501033 0.755928 0.754028 Cs\n0.999596 0.345235 0.178416 Cs\n0.000404 0.654765 0.821584 Cs\n0.499596 0.654765 0.321584 Cs\n0.500404 0.345235 0.678416 Cs\n0.950846 0.995810 0.438118 P\n0.049154 0.004190 0.561882 P\n0.450846 0.004190 0.061882 P\n0.549154 0.995810 0.938118 P\n0.683197 0.852622 0.443077 P\n0.316803 0.147378 0.556923 P\n0.183197 0.147378 0.056923 P\n0.816803 0.852622 0.943077 P\n0.700852 0.639663 0.055639 P\n0.299148 0.360337 0.944361 P\n0.200852 0.360337 0.444361 P\n0.799148 0.639663 0.555639 P\n0.492685 0.798650 0.489401 Se\n0.507315 0.201350 0.510599 Se\n0.992685 0.201350 0.010599 Se\n0.007315 0.798650 0.989401 Se\n0.788034 0.501972 0.500713 Se\n0.211966 0.498028 0.499287 Se\n0.288034 0.498028 0.999287 Se\n0.711966 0.501972 0.000713 Se\n0.502870 0.747038 0.014149 Se\n0.497130 0.252962 0.985851 Se\n0.002870 0.252962 0.485851 Se\n0.997130 0.747038 0.514149 Se\n0.734761 0.958791 0.280259 Se\n0.265239 0.041209 0.719741 Se\n0.234761 0.041209 0.219741 Se\n0.765239 0.958791 0.780259 Se\n0.742856 0.984557 0.004586 Se\n0.257144 0.015443 0.995414 Se\n0.242856 0.015443 0.495414 Se\n0.757144 0.984557 0.504586 Se\n0.745030 0.533195 0.220404 Se\n0.254970 0.466805 0.779596 Se\n0.245030 0.466805 0.279596 Se\n0.754970 0.533195 0.720404 Se\n",
"nsites": 44,
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"formula_full": "Cs8 P12 Se24",
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"formula_anonymous": "A2B3C6",
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"spacegroup": 14
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{
"id": "mp-27972",
"created_at": "2022-09-04T14:45:19.280994Z",
"structure_string": "Ac2 Br6\n1.0\n4.125813 -7.146117 0.000000\n4.125813 7.146117 0.000000\n0.000000 0.000000 4.718979\nAc Br\n2 6\ndirect\n0.666667 0.333333 0.750000 Ac\n0.333333 0.666667 0.250000 Ac\n0.611294 0.697857 0.750000 Br\n0.913438 0.611294 0.250000 Br\n0.388706 0.302143 0.250000 Br\n0.086562 0.388706 0.750000 Br\n0.302143 0.913438 0.750000 Br\n0.697857 0.086562 0.250000 Br\n",
"nsites": 8,
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"volume": 278.26443503344444,
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"formula_full": "Ac2 Br6",
"formula_reduced": "AcBr3",
"formula_anonymous": "AB3",
"energy": -38.02018253,
"energy_per_atom": -4.75252281625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.81618253,
"band_gap": 4.103299999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001282,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.919000Z",
"spacegroup": 176
},
{
"id": "mp-1208942",
"created_at": "2022-09-04T14:39:15.000068Z",
"structure_string": "Sm8 Pt2\n1.0\n-5.581885 -5.581885 0.000000\n-5.581885 0.000000 -5.581885\n0.000000 -5.581885 -5.581885\nSm Pt\n8 2\ndirect\n0.610416 0.610416 0.610416 Sm\n0.168751 0.610416 0.610416 Sm\n0.610416 0.168751 0.610416 Sm\n0.581249 0.139584 0.139584 Sm\n0.139584 0.139584 0.139584 Sm\n0.610416 0.610416 0.168751 Sm\n0.139584 0.581249 0.139584 Sm\n0.139584 0.139584 0.581249 Sm\n0.000000 0.000000 0.000000 Pt\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Sm",
"Pt"
],
"chemical_system": "Pt-Sm",
"density": 7.60510665842509,
"density_atomic": 0.028749304984957317,
"volume": 347.8344956593686,
"volume_molar": 20.947082940443266,
"formula_full": "Sm8 Pt2",
"formula_reduced": "Sm4Pt",
"formula_anonymous": "AB4",
"energy": -50.12380542,
"energy_per_atom": -5.012380542,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.12380542,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046364,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.451000Z",
"spacegroup": 227
}
]
}