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{
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{
"id": "mp-1404142",
"created_at": "2022-09-04T14:46:18.284803Z",
"structure_string": "Mg2 Cu2 F10\n1.0\n3.068319 4.258865 0.000000\n-3.068319 4.258865 0.000000\n0.000000 3.270160 6.706496\nMg Cu F\n2 2 10\ndirect\n0.539618 0.460382 0.250000 Mg\n0.460382 0.539618 0.750000 Mg\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.111850 0.888150 0.750000 F\n0.888150 0.111850 0.250000 F\n0.224650 0.267640 0.876399 F\n0.732360 0.775350 0.623601 F\n0.709984 0.321044 0.539031 F\n0.678956 0.290016 0.960969 F\n0.290016 0.678956 0.460969 F\n0.321044 0.709984 0.039031 F\n0.267640 0.224650 0.376399 F\n0.775350 0.732360 0.123601 F\n",
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{
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"structure_string": "Zr4 Fe2 B4 Ru10\n1.0\n9.356117 0.000000 0.000000\n0.000000 9.356117 0.000000\n0.000000 0.000000 3.077907\nZr Fe B Ru\n4 2 4 10\ndirect\n0.675531 0.175531 0.000000 Zr\n0.324469 0.824469 0.000000 Zr\n0.175531 0.324469 0.000000 Zr\n0.824469 0.675531 0.000000 Zr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.124302 0.624302 0.000000 B\n0.875698 0.375698 0.000000 B\n0.624302 0.875698 0.000000 B\n0.375698 0.124302 0.000000 B\n0.213531 0.070214 0.500000 Ru\n0.786469 0.929786 0.500000 Ru\n0.070214 0.786469 0.500000 Ru\n0.713531 0.429786 0.500000 Ru\n0.929786 0.213531 0.500000 Ru\n0.286469 0.570214 0.500000 Ru\n0.570214 0.713531 0.500000 Ru\n0.429786 0.286469 0.500000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n",
"nsites": 20,
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],
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"density": 9.432876806011674,
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"formula_full": "Zr4 Fe2 B4 Ru10",
"formula_reduced": "Zr2FeB2Ru5",
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"energy": -179.14322699,
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"updated_at": "2021-11-28T01:37:23.575000Z",
"spacegroup": 127
},
{
"id": "mp-776764",
"created_at": "2022-09-04T14:46:18.293278Z",
"structure_string": "Li2 Fe4 F10\n1.0\n-0.021238 5.332962 0.000882\n-5.362221 2.693078 -0.245350\n-2.770749 -2.652428 6.882266\nLi Fe F\n2 4 10\ndirect\n0.888440 0.546459 0.958273 Li\n0.531085 0.053817 0.464902 Li\n0.804092 0.006341 0.125529 Fe\n0.306144 0.506551 0.626840 Fe\n0.688461 0.489832 0.379408 Fe\n0.197378 0.987329 0.880181 Fe\n0.442428 0.725080 0.768042 F\n0.824245 0.702450 0.540698 F\n0.242662 0.738275 0.368288 F\n0.004812 0.200591 0.038985 F\n0.372025 0.244403 0.869305 F\n0.638174 0.737887 0.134952 F\n0.007000 0.788953 0.971850 F\n0.752515 0.235501 0.633894 F\n0.169382 0.288135 0.474349 F\n0.591433 0.229046 0.266491 F\n",
"nsites": 16,
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"elements": [
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"volume": 200.07353980930623,
"volume_molar": 7.53044386926941,
"formula_full": "Li2 Fe4 F10",
"formula_reduced": "LiFe2F5",
"formula_anonymous": "AB2C5",
"energy": -99.92957561,
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"updated_at": "2021-11-28T01:37:28.547000Z",
"spacegroup": 1
},
{
"id": "mp-1112939",
"created_at": "2022-09-04T14:46:18.294570Z",
"structure_string": "Cs2 Sm1 Ag1 Cl6\n1.0\n0.000000 5.484073 5.484073\n5.484073 0.000000 5.484073\n5.484073 5.484073 0.000000\nCs Sm Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Ag\n0.753658 0.246342 0.246342 Cl\n0.246342 0.246342 0.753658 Cl\n0.246342 0.753658 0.753658 Cl\n0.246342 0.753658 0.246342 Cl\n0.753658 0.246342 0.753658 Cl\n0.753658 0.753658 0.246342 Cl\n",
"nsites": 10,
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"elements": [
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"Sm",
"Ag",
"Cl"
],
"chemical_system": "Ag-Cl-Cs-Sm",
"density": 3.7088028865739298,
"density_atomic": 0.03031519197651881,
"volume": 329.8676125074743,
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"formula_full": "Cs2 Sm1 Ag1 Cl6",
"formula_reduced": "Cs2SmAgCl6",
"formula_anonymous": "ABC2D6",
"energy": -42.48915052,
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"spacegroup": 225
},
{
"id": "mp-1264770",
"created_at": "2022-09-04T14:46:18.300104Z",
"structure_string": "Ca6 Si8 Bi4 O28\n1.0\n4.066441 9.013984 0.000000\n-4.066441 9.013984 0.000000\n0.000000 6.103118 8.875521\nCa Si Bi O\n6 8 4 28\ndirect\n0.252592 0.159624 0.534784 Ca\n0.840376 0.747408 0.965216 Ca\n0.159624 0.252592 0.034784 Ca\n0.658494 0.341506 0.250000 Ca\n0.747408 0.840376 0.465216 Ca\n0.341506 0.658494 0.750000 Ca\n0.088099 0.530358 0.668852 Si\n0.530358 0.088099 0.168852 Si\n0.249594 0.492087 0.138926 Si\n0.492087 0.249594 0.638926 Si\n0.469642 0.911901 0.831148 Si\n0.750406 0.507913 0.861074 Si\n0.507913 0.750406 0.361074 Si\n0.911901 0.469642 0.331148 Si\n0.228977 0.771023 0.250000 Bi\n0.771023 0.228977 0.750000 Bi\n0.000000 0.000000 0.000000 Bi\n0.000000 0.000000 0.500000 Bi\n0.332673 0.845165 0.498893 O\n0.897164 0.943261 0.753680 O\n0.603461 0.514526 0.828333 O\n0.943261 0.897164 0.253680 O\n0.943616 0.283057 0.476606 O\n0.488529 0.082379 0.803199 O\n0.514526 0.603461 0.328333 O\n0.716943 0.056384 0.023394 O\n0.511471 0.917621 0.196801 O\n0.709066 0.652526 0.396905 O\n0.102836 0.056739 0.246320 O\n0.056384 0.716943 0.523394 O\n0.917621 0.511471 0.696801 O\n0.845165 0.332673 0.998893 O\n0.652526 0.709066 0.896905 O\n0.283057 0.943616 0.976606 O\n0.476562 0.917246 0.675519 O\n0.290934 0.347474 0.603095 O\n0.082754 0.523438 0.824481 O\n0.347474 0.290934 0.103095 O\n0.082379 0.488529 0.303199 O\n0.056739 0.102836 0.746320 O\n0.917246 0.476562 0.175519 O\n0.396539 0.485474 0.171667 O\n0.523438 0.082754 0.324481 O\n0.485474 0.396539 0.671667 O\n0.154835 0.667327 0.001107 O\n0.667327 0.154835 0.501107 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Ca",
"Si",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O-Si",
"density": 4.463729830282817,
"density_atomic": 0.07069728270949951,
"volume": 650.6614998063997,
"volume_molar": 8.518206823797504,
"formula_full": "Ca6 Si8 Bi4 O28",
"formula_reduced": "Ca3Si4(BiO7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -344.41682339,
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"updated_at": "2021-11-28T01:37:33.693000Z",
"spacegroup": 15
},
{
"id": "mp-31043",
"created_at": "2022-09-04T14:46:18.300816Z",
"structure_string": "H20 N4 F8\n1.0\n3.688130 0.000000 0.000000\n0.000000 8.194199 0.000000\n0.000000 0.000000 8.451510\nH N F\n20 4 8\ndirect\n0.389338 0.796302 0.340132 H\n0.389338 0.703698 0.159868 H\n0.610662 0.296302 0.159868 H\n0.610662 0.203698 0.340132 H\n0.610662 0.203698 0.659868 H\n0.610662 0.296302 0.840132 H\n0.389338 0.703698 0.840132 H\n0.389338 0.796302 0.659868 H\n0.715164 0.842917 0.205690 H\n0.715164 0.657083 0.294310 H\n0.284836 0.342917 0.294310 H\n0.284836 0.157083 0.205690 H\n0.000000 0.000000 0.000000 H\n0.000000 0.500000 0.500000 H\n0.000000 0.000000 0.500000 H\n0.000000 0.500000 0.000000 H\n0.715164 0.842917 0.794310 H\n0.715164 0.657083 0.705690 H\n0.284836 0.342917 0.705690 H\n0.284836 0.157083 0.794310 H\n0.551744 0.750000 0.750000 N\n0.448256 0.250000 0.750000 N\n0.448256 0.250000 0.250000 N\n0.551744 0.750000 0.250000 N\n0.000000 0.500000 0.363966 F\n0.000000 0.000000 0.136034 F\n0.000000 0.500000 0.636034 F\n0.000000 0.000000 0.863966 F\n0.122570 0.629436 0.000000 F\n0.122570 0.870564 0.500000 F\n0.877430 0.129436 0.500000 F\n0.877430 0.370564 0.000000 F\n",
"nsites": 32,
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"elements": [
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"N",
"F"
],
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"density": 1.4834263217193575,
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"volume": 255.4153754034499,
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"formula_full": "H20 N4 F8",
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"energy": -157.32010254,
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},
{
"id": "mp-1185641",
"created_at": "2022-09-04T14:46:18.304868Z",
"structure_string": "Mg149 V1\n1.0\n13.779286 -7.955544 0.000000\n0.000000 15.911088 0.000000\n0.000000 0.000000 15.591568\nMg V\n149 1\ndirect\n0.601596 0.000181 -0.000000 Mg\n0.398582 0.000181 -0.000000 Mg\n0.804653 0.000306 0.000000 Mg\n0.195653 0.000305 0.000000 Mg\n0.195653 0.195348 -0.000000 Mg\n0.999695 0.195350 0.000000 Mg\n0.599862 0.199726 -0.000000 Mg\n0.800250 0.199750 -0.000000 Mg\n0.399502 0.199750 0.000000 Mg\n0.398582 0.398402 0.000000 Mg\n0.999819 0.398401 0.000000 Mg\n0.199515 0.399031 -0.000000 Mg\n0.599862 0.400135 0.000000 Mg\n0.800274 0.400137 -0.000000 Mg\n0.400034 0.599966 0.000000 Mg\n0.199930 0.599964 -0.000000 Mg\n0.800250 0.600500 0.000000 Mg\n0.601596 0.601414 0.000000 Mg\n0.999819 0.601419 0.000000 Mg\n0.400034 0.800069 -0.000000 Mg\n0.600966 0.800484 0.000000 Mg\n0.199515 0.800484 0.000000 Mg\n0.804653 0.804346 -0.000000 Mg\n0.999695 0.804344 -0.000000 Mg\n0.065208 0.130417 0.162351 Mg\n0.065208 0.934791 0.162351 Mg\n0.869581 0.934790 0.162350 Mg\n0.266005 0.332691 0.166286 Mg\n0.066687 0.332691 0.166286 Mg\n0.667308 0.733996 0.166286 Mg\n0.066687 0.733997 0.166286 Mg\n0.266005 0.933313 0.166286 Mg\n0.667308 0.933312 0.166286 Mg\n0.066593 0.533296 0.166399 Mg\n0.466705 0.533297 0.166399 Mg\n0.466705 0.933408 0.166399 Mg\n0.267343 0.133671 0.166398 Mg\n0.866329 0.133672 0.166402 Mg\n0.866329 0.732657 0.166402 Mg\n0.266630 0.533261 0.166539 Mg\n0.466739 0.733369 0.166539 Mg\n0.266630 0.733370 0.166539 Mg\n0.666669 0.333334 0.166500 Mg\n0.466712 0.133452 0.166699 Mg\n0.666741 0.133453 0.166701 Mg\n0.466712 0.333260 0.166699 Mg\n0.866548 0.333260 0.166700 Mg\n0.866548 0.533289 0.166700 Mg\n0.666741 0.533288 0.166701 Mg\n0.199353 0.199570 0.332038 Mg\n0.000219 0.199569 0.332039 Mg\n0.000219 0.800650 0.332039 Mg\n0.800432 0.800650 0.332041 Mg\n0.800432 0.999782 0.332041 Mg\n0.199353 0.999783 0.332038 Mg\n0.999999 1.000000 0.333100 Mg\n0.600233 0.999891 0.333048 Mg\n0.399661 0.999891 0.333049 Mg\n0.000109 0.399766 0.333046 Mg\n0.399661 0.399768 0.333049 Mg\n0.000109 0.600343 0.333046 Mg\n0.600233 0.600342 0.333048 Mg\n0.200033 0.400066 0.333355 Mg\n0.599932 0.799967 0.333356 Mg\n0.200033 0.799967 0.333355 Mg\n0.599872 0.199746 0.333297 Mg\n0.800257 0.400128 0.333297 Mg\n0.599872 0.400126 0.333297 Mg\n0.199959 0.599979 0.333326 Mg\n0.400024 0.599981 0.333327 Mg\n0.400024 0.800043 0.333327 Mg\n0.800104 0.199893 0.333455 Mg\n0.399789 0.199895 0.333456 Mg\n0.800104 0.600211 0.333455 Mg\n0.266357 0.133178 0.500000 Mg\n0.866820 0.133179 0.500000 Mg\n0.066591 0.133185 0.500000 Mg\n0.466748 0.133568 0.500000 Mg\n0.666821 0.133567 0.500000 Mg\n0.066433 0.332901 0.500000 Mg\n0.266473 0.332903 0.500000 Mg\n0.466748 0.333179 0.500000 Mg\n0.866433 0.333180 0.500000 Mg\n0.666669 0.333334 0.500000 Mg\n0.266526 0.533056 0.500000 Mg\n0.466953 0.533048 0.500000 Mg\n0.066095 0.533047 0.500000 Mg\n0.666821 0.533254 0.500000 Mg\n0.866433 0.533253 0.500000 Mg\n0.466945 0.733472 0.500000 Mg\n0.266526 0.733469 0.500000 Mg\n0.667096 0.733526 0.500000 Mg\n0.066433 0.733530 0.500000 Mg\n0.866820 0.733642 0.500000 Mg\n0.066591 0.933406 0.500000 Mg\n0.866812 0.933406 0.500000 Mg\n0.266473 0.933570 0.500000 Mg\n0.667096 0.933569 0.500000 Mg\n0.466953 0.933905 0.500000 Mg\n0.800104 0.199893 0.666545 Mg\n0.399789 0.199895 0.666544 Mg\n0.800104 0.600211 0.666545 Mg\n0.199959 0.599979 0.666674 Mg\n0.400024 0.599981 0.666673 Mg\n0.400024 0.800043 0.666673 Mg\n0.599872 0.199746 0.666703 Mg\n0.800257 0.400128 0.666703 Mg\n0.599872 0.400126 0.666703 Mg\n0.200033 0.400066 0.666645 Mg\n0.599932 0.799967 0.666644 Mg\n0.200033 0.799967 0.666645 Mg\n0.600233 0.999891 0.666952 Mg\n0.399661 0.999891 0.666951 Mg\n0.000109 0.399766 0.666954 Mg\n0.399661 0.399768 0.666951 Mg\n0.000109 0.600343 0.666954 Mg\n0.600233 0.600342 0.666952 Mg\n0.999999 1.000000 0.666900 Mg\n0.199353 0.199570 0.667962 Mg\n0.000219 0.199569 0.667961 Mg\n0.000219 0.800650 0.667961 Mg\n0.800432 0.800650 0.667959 Mg\n0.800432 0.999782 0.667959 Mg\n0.199353 0.999783 0.667962 Mg\n0.466712 0.133452 0.833301 Mg\n0.666741 0.133453 0.833299 Mg\n0.466712 0.333260 0.833301 Mg\n0.866548 0.333260 0.833300 Mg\n0.866548 0.533289 0.833300 Mg\n0.666741 0.533288 0.833299 Mg\n0.666669 0.333334 0.833500 Mg\n0.266630 0.533261 0.833461 Mg\n0.466739 0.733369 0.833461 Mg\n0.266630 0.733370 0.833461 Mg\n0.267343 0.133671 0.833602 Mg\n0.866329 0.133672 0.833598 Mg\n0.866329 0.732657 0.833598 Mg\n0.066593 0.533296 0.833601 Mg\n0.466705 0.533297 0.833601 Mg\n0.466705 0.933408 0.833601 Mg\n0.266005 0.332691 0.833714 Mg\n0.066687 0.332691 0.833714 Mg\n0.667308 0.733996 0.833714 Mg\n0.066687 0.733997 0.833714 Mg\n0.266005 0.933313 0.833714 Mg\n0.667308 0.933312 0.833714 Mg\n0.065208 0.130417 0.837649 Mg\n0.065208 0.934791 0.837649 Mg\n0.869581 0.934790 0.837650 Mg\n0.999995 0.999998 0.000000 V\n",
"nsites": 150,
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"elements": [
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"V"
],
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"density": 1.7839434955537168,
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"volume": 3418.3488805017582,
"volume_molar": 13.723852083446673,
"formula_full": "Mg149 V1",
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"energy": -250.29732654,
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"updated_at": "2021-11-28T01:37:28.240000Z",
"spacegroup": 187
},
{
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{
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{
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