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{
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{
"id": "mp-1070321",
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{
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"nsites": 20,
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"elements": [
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"formula_full": "Ni4 Se4 O12",
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"updated_at": "2021-11-28T01:38:06.808000Z",
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},
{
"id": "mp-31453",
"created_at": "2022-09-04T14:47:11.005588Z",
"structure_string": "Nb1 Sb1 Rh1\n1.0\n0.000000 3.117332 3.117332\n3.117332 0.000000 3.117332\n3.117332 3.117332 0.000000\nNb Sb Rh\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Sb\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Nb-Rh-Sb",
"density": 8.70386144167383,
"density_atomic": 0.04951560456997339,
"volume": 60.586960939970446,
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"formula_full": "Nb1 Sb1 Rh1",
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"updated_at": "2021-11-28T01:37:57.419000Z",
"spacegroup": 216
},
{
"id": "mp-559227",
"created_at": "2022-09-04T14:47:11.009049Z",
"structure_string": "Rb4 Ge4 Bi4 S16\n1.0\n6.959456 0.000000 0.000000\n0.000000 6.719370 0.000000\n0.000000 5.714580 17.374903\nRb Ge Bi S\n4 4 4 16\ndirect\n0.756946 0.286967 0.465097 Rb\n0.256946 0.713033 0.034903 Rb\n0.243054 0.713033 0.534903 Rb\n0.743054 0.286967 0.965097 Rb\n0.229652 0.205065 0.341021 Ge\n0.729652 0.794935 0.158979 Ge\n0.770348 0.794935 0.658979 Ge\n0.270348 0.205065 0.841021 Ge\n0.811180 0.238545 0.221821 Bi\n0.688820 0.238545 0.721821 Bi\n0.311180 0.761455 0.278179 Bi\n0.188820 0.761455 0.778179 Bi\n0.516601 0.986371 0.865628 S\n0.761022 0.583467 0.087455 S\n0.010322 0.001122 0.853530 S\n0.489678 0.001122 0.353530 S\n0.989678 0.998878 0.146470 S\n0.330656 0.409784 0.719125 S\n0.238978 0.416533 0.912545 S\n0.983399 0.986371 0.365628 S\n0.261022 0.416533 0.412545 S\n0.016601 0.013629 0.634372 S\n0.738978 0.583467 0.587455 S\n0.669344 0.590216 0.280875 S\n0.510322 0.998878 0.646470 S\n0.830656 0.590216 0.780875 S\n0.169344 0.409784 0.219125 S\n0.483399 0.013629 0.134372 S\n",
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"S"
],
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"density_atomic": 0.03446131084348804,
"volume": 812.5053665882533,
"volume_molar": 17.475077449463793,
"formula_full": "Rb4 Ge4 Bi4 S16",
"formula_reduced": "RbGeBiS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 14
},
{
"id": "mp-559708",
"created_at": "2022-09-04T14:47:20.057291Z",
"structure_string": "Li12 Zr2 Be2 F24\n1.0\n-3.340359 3.340359 9.414272\n3.340359 -3.340359 9.414272\n3.340359 3.340359 -9.414272\nLi Zr Be F\n12 2 2 24\ndirect\n0.978152 0.478152 0.500000 Li\n0.875000 0.358585 0.983585 Li\n0.521848 0.021848 0.500000 Li\n0.375000 0.891415 0.016415 Li\n0.641415 0.125000 0.016415 Li\n0.375000 0.358585 0.483585 Li\n0.641415 0.625000 0.516415 Li\n0.108585 0.625000 0.983585 Li\n0.875000 0.891415 0.516415 Li\n0.108585 0.125000 0.483585 Li\n0.228152 0.228152 0.000000 Li\n0.771848 0.771848 0.000000 Li\n0.250000 0.750000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Be\n0.750000 0.250000 0.500000 Be\n0.949724 0.759186 0.809462 F\n0.240814 0.050276 0.190538 F\n0.890261 0.199724 0.690538 F\n0.452941 0.168707 0.715766 F\n0.645024 0.415557 0.229467 F\n0.563911 0.834443 0.729467 F\n0.584443 0.813911 0.229467 F\n0.165557 0.436089 0.270533 F\n0.584443 0.354976 0.770533 F\n0.297059 0.081293 0.784234 F\n0.165557 0.895024 0.729467 F\n0.452941 0.737176 0.284234 F\n0.859739 0.050276 0.809462 F\n0.800276 0.109739 0.309462 F\n0.297059 0.512824 0.215766 F\n0.509186 0.199724 0.309462 F\n0.800276 0.490814 0.690538 F\n0.949724 0.140261 0.190538 F\n0.186089 0.415557 0.770533 F\n0.104976 0.834443 0.270533 F\n0.831293 0.547059 0.284234 F\n0.262824 0.547059 0.715766 F\n0.487176 0.702941 0.784234 F\n0.918707 0.702941 0.215766 F\n",
"nsites": 40,
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"elements": [
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"Zr",
"Be",
"F"
],
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"density": 2.9233915201267098,
"density_atomic": 0.095197812519012,
"volume": 420.1777219619577,
"volume_molar": 6.325923464677631,
"formula_full": "Li12 Zr2 Be2 F24",
"formula_reduced": "Li6ZrBeF12",
"formula_anonymous": "ABC6D12",
"energy": -231.63981392,
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"updated_at": "2021-11-28T01:38:06.292000Z",
"spacegroup": 141
},
{
"id": "mp-1200221",
"created_at": "2022-09-04T14:47:16.100166Z",
"structure_string": "Nd4 H44 C20 N12 O42\n1.0\n5.819729 7.109690 0.000000\n-5.819729 7.109690 0.000000\n0.000000 4.489036 15.088353\nNd H C N O\n4 44 20 12 42\ndirect\n0.031523 0.320499 0.839110 Nd\n0.679501 0.968477 0.660890 Nd\n0.968477 0.679501 0.160890 Nd\n0.320499 0.031523 0.339110 Nd\n0.117683 0.046030 0.000584 H\n0.953970 0.882317 0.499416 H\n0.882317 0.953970 0.999416 H\n0.046030 0.117683 0.500584 H\n0.006283 0.175187 0.045588 H\n0.824813 0.993717 0.454412 H\n0.993717 0.824813 0.954412 H\n0.175187 0.006283 0.545588 H\n0.826260 0.271797 0.166637 H\n0.728203 0.173740 0.333363 H\n0.173740 0.728203 0.833363 H\n0.271797 0.826260 0.666637 H\n0.867485 0.098410 0.165846 H\n0.901590 0.132515 0.334154 H\n0.132515 0.901590 0.834154 H\n0.098410 0.867485 0.665846 H\n0.650303 0.458829 0.254744 H\n0.541171 0.349697 0.245256 H\n0.349697 0.541171 0.745256 H\n0.458829 0.650303 0.754744 H\n0.280905 0.227800 0.007476 H\n0.772200 0.719095 0.492524 H\n0.719095 0.772200 0.992524 H\n0.227800 0.280905 0.507476 H\n0.357622 0.130383 0.098582 H\n0.869617 0.642378 0.401418 H\n0.642378 0.869617 0.901418 H\n0.130383 0.357622 0.598582 H\n0.595737 0.407106 0.893434 H\n0.592894 0.404263 0.606566 H\n0.404263 0.592894 0.106566 H\n0.407106 0.595737 0.393434 H\n0.406223 0.391545 0.897936 H\n0.608455 0.593777 0.602064 H\n0.593777 0.608455 0.102064 H\n0.391545 0.406223 0.397936 H\n0.593841 0.186740 0.112567 H\n0.813260 0.406159 0.387433 H\n0.406159 0.813260 0.887433 H\n0.186740 0.593841 0.612567 H\n0.693049 0.307562 0.025588 H\n0.692438 0.306951 0.474412 H\n0.306951 0.692438 0.974412 H\n0.307562 0.693049 0.525588 H\n0.925635 0.659276 0.722159 C\n0.340724 0.074365 0.777841 C\n0.074365 0.340724 0.277841 C\n0.659276 0.925635 0.222159 C\n0.770699 0.605982 0.762933 C\n0.394018 0.229301 0.737067 C\n0.229301 0.394018 0.237067 C\n0.605982 0.770699 0.262933 C\n0.084950 0.508686 0.985760 C\n0.491314 0.915050 0.514240 C\n0.915050 0.491314 0.014240 C\n0.508686 0.084950 0.485760 C\n0.826285 0.098529 0.797282 C\n0.901471 0.173715 0.702718 C\n0.173715 0.901471 0.202718 C\n0.098529 0.826285 0.297282 C\n0.492147 0.271816 0.005320 C\n0.728184 0.507853 0.494680 C\n0.507853 0.728184 0.994680 C\n0.271816 0.492147 0.505320 C\n0.368798 0.206485 0.040344 N\n0.793515 0.631202 0.459656 N\n0.631202 0.793515 0.959656 N\n0.206485 0.368798 0.540344 N\n0.499827 0.363550 0.926131 N\n0.636450 0.500173 0.573869 N\n0.500173 0.636450 0.073869 N\n0.363550 0.499827 0.426131 N\n0.606983 0.244915 0.048985 N\n0.755085 0.393018 0.451015 N\n0.393018 0.755085 0.951015 N\n0.244915 0.606983 0.548985 N\n0.043363 0.564320 0.732752 O\n0.435680 0.956637 0.767248 O\n0.956637 0.435680 0.267248 O\n0.564320 0.043363 0.232752 O\n0.923292 0.793521 0.679462 O\n0.206479 0.076708 0.820538 O\n0.076708 0.206479 0.320538 O\n0.793521 0.923292 0.179462 O\n0.654561 0.699626 0.745437 O\n0.300374 0.345439 0.754563 O\n0.345439 0.300374 0.254563 O\n0.699626 0.654561 0.245437 O\n0.773219 0.474451 0.808642 O\n0.525549 0.226781 0.691358 O\n0.226781 0.525549 0.191358 O\n0.474451 0.773219 0.308642 O\n0.135827 0.578426 0.030890 O\n0.421574 0.864173 0.469110 O\n0.864173 0.421574 0.969110 O\n0.578426 0.135827 0.530890 O\n0.159089 0.451605 0.919688 O\n0.548395 0.840911 0.580312 O\n0.840911 0.548395 0.080312 O\n0.451605 0.159089 0.419688 O\n0.861838 0.132479 0.862925 O\n0.867521 0.138162 0.637075 O\n0.138162 0.867521 0.137075 O\n0.132479 0.861838 0.362925 O\n0.736010 0.008391 0.800667 O\n0.991609 0.263990 0.699333 O\n0.263990 0.991609 0.199333 O\n0.008391 0.736010 0.300667 O\n0.075124 0.152811 0.988518 O\n0.847189 0.924876 0.511482 O\n0.924876 0.847189 0.011482 O\n0.152811 0.075124 0.488518 O\n0.907523 0.194644 0.144492 O\n0.805356 0.092477 0.355508 O\n0.092477 0.805356 0.855508 O\n0.194644 0.907523 0.644492 O\n0.645433 0.354567 0.250000 O\n0.354567 0.645433 0.750000 O\n",
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],
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"volume": 1248.6055425644918,
"volume_molar": 6.163342894294706,
"formula_full": "Nd4 H44 C20 N12 O42",
"formula_reduced": "Nd2H22C10(N2O7)3",
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"energy": -826.44429754,
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"spacegroup": 15
},
{
"id": "mp-23311",
"created_at": "2022-09-04T14:47:20.355770Z",
"structure_string": "Eu10 Br20\n1.0\n11.620542 0.000000 0.000000\n0.000000 11.620542 0.000000\n0.000000 0.000000 7.201288\nEu Br\n10 20\ndirect\n0.500000 0.000000 0.147789 Eu\n0.000000 0.500000 0.852211 Eu\n0.836630 0.852218 0.751553 Eu\n0.352218 0.663370 0.751553 Eu\n0.647782 0.336630 0.751553 Eu\n0.163370 0.147782 0.751553 Eu\n0.663370 0.647782 0.248447 Eu\n0.147782 0.836630 0.248447 Eu\n0.852218 0.163370 0.248447 Eu\n0.336630 0.352218 0.248447 Eu\n0.000000 0.000000 0.500000 Br\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.707104 0.089439 0.902922 Br\n0.589439 0.792896 0.902922 Br\n0.410561 0.207104 0.902922 Br\n0.292896 0.910561 0.902922 Br\n0.792896 0.410561 0.097078 Br\n0.910561 0.707104 0.097078 Br\n0.209174 0.402309 0.622866 Br\n0.902309 0.290826 0.622866 Br\n0.097691 0.709174 0.622866 Br\n0.790826 0.597691 0.622866 Br\n0.290826 0.097691 0.377134 Br\n0.597691 0.209174 0.377134 Br\n0.402309 0.790826 0.377134 Br\n0.709174 0.902309 0.377134 Br\n0.207104 0.589439 0.097078 Br\n0.089439 0.292896 0.097078 Br\n",
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{
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"formula_full": "Sb8 Ir8 C16 O16 F48",
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},
{
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"spacegroup": 139
},
{
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"created_at": "2022-09-04T14:47:19.978420Z",
"structure_string": "Cu6 Si6 O24\n1.0\n4.937958 -7.239947 0.000000\n4.937958 7.239947 0.000000\n-5.677125 0.000000 6.676116\nCu Si O\n6 6 24\ndirect\n0.475652 0.088597 0.662675 Cu\n0.088597 0.662675 0.475652 Cu\n0.662675 0.475652 0.088597 Cu\n0.524348 0.911403 0.337325 Cu\n0.911403 0.337325 0.524348 Cu\n0.337325 0.524348 0.911403 Cu\n0.079464 0.820162 0.212287 Si\n0.820162 0.212287 0.079464 Si\n0.212287 0.079464 0.820162 Si\n0.920536 0.179838 0.787713 Si\n0.179838 0.787713 0.920536 Si\n0.787713 0.920536 0.179838 Si\n0.012232 0.971934 0.266244 O\n0.971934 0.266244 0.012232 O\n0.266244 0.012232 0.971934 O\n0.987768 0.028066 0.733756 O\n0.028066 0.733756 0.987768 O\n0.733756 0.987768 0.028066 O\n0.630979 0.218319 0.955955 O\n0.218319 0.955955 0.630979 O\n0.955955 0.630979 0.218319 O\n0.369021 0.781681 0.044045 O\n0.781681 0.044045 0.369021 O\n0.044045 0.369021 0.781681 O\n0.321158 0.937702 0.367847 O\n0.937702 0.367847 0.321158 O\n0.367847 0.321158 0.937702 O\n0.678842 0.062298 0.632153 O\n0.062298 0.632153 0.678842 O\n0.632153 0.678842 0.062298 O\n0.540704 0.330452 0.678738 O\n0.330452 0.678738 0.540704 O\n0.678738 0.540704 0.330452 O\n0.459296 0.669548 0.321262 O\n0.669548 0.321262 0.459296 O\n0.321262 0.459296 0.669548 O\n",
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{
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"created_at": "2022-09-04T14:47:19.331183Z",
"structure_string": "Ba12 Sb8 O4\n1.0\n5.154331 0.000000 0.000000\n0.000000 12.615640 0.000000\n0.000000 0.000000 12.919474\nBa Sb O\n12 8 4\ndirect\n0.500000 0.243646 0.758635 Ba\n0.500000 0.756354 0.241365 Ba\n0.500000 0.743646 0.741365 Ba\n0.500000 0.256354 0.258635 Ba\n0.000000 0.179949 0.982704 Ba\n0.000000 0.820051 0.017296 Ba\n0.000000 0.679949 0.517296 Ba\n0.000000 0.320051 0.482704 Ba\n0.000000 0.471149 0.828512 Ba\n0.000000 0.528851 0.171488 Ba\n0.000000 0.971149 0.671488 Ba\n0.000000 0.028851 0.328512 Ba\n0.500000 0.988465 0.887956 Sb\n0.500000 0.488465 0.612044 Sb\n0.500000 0.511535 0.387956 Sb\n0.500000 0.011535 0.112044 Sb\n0.500000 0.112393 0.521394 Sb\n0.500000 0.887607 0.478606 Sb\n0.500000 0.612393 0.978606 Sb\n0.500000 0.387607 0.021394 Sb\n0.000000 0.270475 0.805860 O\n0.000000 0.729525 0.194140 O\n0.000000 0.770475 0.694140 O\n0.000000 0.229525 0.305860 O\n",
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{
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"structure_string": "Cu8 Cl8\n1.0\n6.523722 0.000000 0.000000\n0.000000 6.523722 0.000000\n0.000000 0.000000 6.523722\nCu Cl\n8 8\ndirect\n0.619186 0.880814 0.119186 Cu\n0.880814 0.119186 0.619186 Cu\n0.119186 0.619186 0.880814 Cu\n0.380814 0.380814 0.380814 Cu\n0.380814 0.119186 0.880814 Cu\n0.119186 0.880814 0.380814 Cu\n0.880814 0.380814 0.119186 Cu\n0.619186 0.619186 0.619186 Cu\n0.157170 0.342830 0.657170 Cl\n0.342830 0.657170 0.157170 Cl\n0.657170 0.157170 0.342830 Cl\n0.842830 0.842830 0.842830 Cl\n0.842830 0.657170 0.342830 Cl\n0.657170 0.342830 0.842830 Cl\n0.342830 0.842830 0.657170 Cl\n0.157170 0.157170 0.157170 Cl\n",
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]
}