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{
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{
"id": "mp-1034744",
"created_at": "2022-09-04T14:39:23.566659Z",
"structure_string": "Na1 Mg14 B1 O15\n1.0\n4.342826 0.000000 0.000000\n0.000000 8.493569 0.000000\n0.000000 0.000000 8.553510\nNa Mg B O\n1 14 1 15\ndirect\n0.000000 0.000000 0.996170 Na\n0.000000 0.500000 0.002066 Mg\n0.000000 0.000000 0.511711 Mg\n0.500000 0.753079 0.000331 Mg\n0.500000 0.246921 0.000331 Mg\n0.500000 0.733326 0.499363 Mg\n0.500000 0.266674 0.499363 Mg\n0.500000 0.000000 0.750179 Mg\n0.500000 0.500000 0.746467 Mg\n0.500000 0.000000 0.249919 Mg\n0.500000 0.500000 0.249170 Mg\n0.000000 0.730353 0.754573 Mg\n0.000000 0.269647 0.754573 Mg\n0.000000 0.756895 0.243928 Mg\n0.000000 0.243105 0.243928 Mg\n0.000000 0.500000 0.440532 B\n0.000000 0.500000 0.771238 O\n0.000000 0.000000 0.277992 O\n0.000000 0.500000 0.268000 O\n0.500000 0.747250 0.745809 O\n0.500000 0.252750 0.745809 O\n0.500000 0.751561 0.253319 O\n0.500000 0.248439 0.253319 O\n0.500000 0.000000 0.996194 O\n0.500000 0.500000 0.010301 O\n0.500000 0.000000 0.501384 O\n0.500000 0.500000 0.488165 O\n0.000000 0.737434 0.005971 O\n0.000000 0.262566 0.005971 O\n0.000000 0.668573 0.491964 O\n0.000000 0.331427 0.491964 O\n",
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"spacegroup": 25
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{
"id": "mp-3498",
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"structure_string": "Hf1 Ga1 Ni2\n1.0\n0.000000 3.036235 3.036235\n3.036235 0.000000 3.036235\n3.036235 3.036235 0.000000\nHf Ga Ni\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Ga\n0.750000 0.750000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n",
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],
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"density": 10.844734010232928,
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"volume": 55.98041870536456,
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"formula_full": "Hf1 Ga1 Ni2",
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"updated_at": "2021-11-28T01:34:36.011000Z",
"spacegroup": 225
},
{
"id": "mp-1247634",
"created_at": "2022-09-04T14:39:23.575307Z",
"structure_string": "Ca16 Ti4 Mn12 O40\n1.0\n-0.108137 0.001642 5.592687\n11.042720 -0.060804 -0.220552\n-0.080668 15.632162 -0.002640\nCa Ti Mn O\n16 4 12 40\ndirect\n0.060008 0.979452 0.119643 Ca\n0.042810 0.982909 0.619750 Ca\n0.967339 0.541223 0.123883 Ca\n0.964807 0.549820 0.625860 Ca\n0.994720 0.515242 0.371575 Ca\n0.957243 0.523875 0.869355 Ca\n0.019401 0.959985 0.388348 Ca\n0.015976 0.953136 0.878077 Ca\n0.459693 0.246821 0.394897 Ca\n0.525471 0.244196 0.884729 Ca\n0.529704 0.761364 0.380534 Ca\n0.491619 0.731755 0.864363 Ca\n0.461368 0.227790 0.121668 Ca\n0.478434 0.225910 0.619852 Ca\n0.508793 0.763610 0.126913 Ca\n0.520563 0.783339 0.620603 Ca\n0.530845 0.986314 0.994305 Ti\n0.034584 0.241082 0.978866 Ti\n0.894174 0.262090 0.241857 Ti\n0.555513 0.991732 0.254212 Ti\n0.517077 0.002475 0.497980 Mn\n0.447113 0.500005 0.993799 Mn\n0.473086 0.504170 0.494508 Mn\n0.022052 0.233713 0.516824 Mn\n0.982746 0.742532 0.001126 Mn\n0.006337 0.747402 0.501951 Mn\n0.907209 0.273425 0.737764 Mn\n0.015568 0.747915 0.248116 Mn\n0.007429 0.756402 0.749010 Mn\n0.534255 0.001807 0.755631 Mn\n0.514096 0.502262 0.254756 Mn\n0.495067 0.504839 0.743361 Mn\n0.194095 0.569751 0.248483 O\n0.188288 0.593934 0.758078 O\n0.736476 0.385166 0.185090 O\n0.707514 0.399992 0.671774 O\n0.825339 0.918157 0.229681 O\n0.839204 0.907340 0.740097 O\n0.605860 0.170574 0.258787 O\n0.590071 0.175790 0.754108 O\n0.711830 0.656008 0.230666 O\n0.709363 0.658257 0.728032 O\n0.309729 0.868634 0.262303 O\n0.299003 0.861826 0.780272 O\n0.292267 0.354145 0.515752 O\n0.234592 0.354183 0.034349 O\n0.300732 0.854607 0.483691 O\n0.324409 0.859890 0.977346 O\n0.728606 0.199595 0.010703 O\n0.702741 0.163768 0.502389 O\n0.676620 0.627820 0.034187 O\n0.702434 0.637472 0.522549 O\n0.811043 0.901540 0.013856 O\n0.800308 0.891827 0.514019 O\n0.230719 0.099512 0.472330 O\n0.224154 0.109302 0.971458 O\n0.182183 0.596577 0.493805 O\n0.156672 0.597054 0.986799 O\n0.605396 0.988183 0.369697 O\n0.615286 0.021554 0.880375 O\n0.593353 0.453796 0.379434 O\n0.556337 0.458922 0.870776 O\n0.473801 0.011615 0.119126 O\n0.462052 0.998793 0.634667 O\n0.079181 0.179449 0.169880 O\n0.073620 0.193764 0.642675 O\n0.085223 0.756008 0.123011 O\n0.086410 0.758748 0.628144 O\n0.051643 0.302093 0.339661 O\n0.004654 0.297647 0.868576 O\n0.948297 0.745493 0.371663 O\n0.912856 0.743096 0.877329 O\n",
"nsites": 72,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.668514665209405,
"density_atomic": 0.07460998296510457,
"volume": 965.0183144214727,
"volume_molar": 8.07149461864451,
"formula_full": "Ca16 Ti4 Mn12 O40",
"formula_reduced": "Ca4TiMn3O10",
"formula_anonymous": "AB3C4D10",
"energy": -573.77303845,
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"updated_at": "2021-11-28T01:34:41.409000Z",
"spacegroup": 1
},
{
"id": "mp-1198599",
"created_at": "2022-09-04T14:39:23.575501Z",
"structure_string": "Ba6 Ti6 Si18 O54\n1.0\n5.815152 -10.072139 0.000000\n5.815152 10.072139 0.000000\n0.000000 0.000000 9.890418\nBa Ti Si O\n6 6 18 54\ndirect\n0.000000 0.000000 0.499794 Ba\n0.000000 0.000000 0.999794 Ba\n0.333333 0.666667 0.526598 Ba\n0.666667 0.333333 0.026598 Ba\n0.666667 0.333333 0.525764 Ba\n0.333333 0.666667 0.025764 Ba\n0.667016 0.666572 0.517225 Ti\n0.333428 0.000443 0.517225 Ti\n0.999557 0.332984 0.517225 Ti\n0.666572 0.667016 0.017225 Ti\n0.000443 0.333428 0.017225 Ti\n0.332984 0.999557 0.017225 Ti\n0.283481 0.163430 0.762243 Si\n0.836570 0.120051 0.762243 Si\n0.879949 0.716519 0.762243 Si\n0.163430 0.283481 0.262243 Si\n0.120051 0.836570 0.262243 Si\n0.716519 0.879949 0.262243 Si\n0.502750 0.452533 0.769389 Si\n0.547467 0.050217 0.769389 Si\n0.949783 0.497250 0.769389 Si\n0.452533 0.502750 0.269389 Si\n0.050217 0.547467 0.269389 Si\n0.497250 0.949783 0.269389 Si\n0.831377 0.617451 0.269474 Si\n0.382549 0.213926 0.269474 Si\n0.786074 0.168623 0.269474 Si\n0.617451 0.831377 0.769474 Si\n0.213926 0.382549 0.769474 Si\n0.168623 0.786074 0.769474 Si\n0.956458 0.772163 0.274434 O\n0.227837 0.184294 0.274434 O\n0.815706 0.043542 0.274434 O\n0.772163 0.956458 0.774434 O\n0.184294 0.227837 0.774434 O\n0.043542 0.815706 0.774434 O\n0.377916 0.482321 0.766142 O\n0.517679 0.895594 0.766142 O\n0.104406 0.622084 0.766142 O\n0.482321 0.377916 0.266142 O\n0.895594 0.517679 0.266142 O\n0.622084 0.104406 0.266142 O\n0.438220 0.288895 0.760372 O\n0.711105 0.149325 0.760372 O\n0.850675 0.561780 0.760372 O\n0.288895 0.438220 0.260372 O\n0.149325 0.711105 0.260372 O\n0.561780 0.850675 0.260372 O\n0.597284 0.511305 0.636965 O\n0.488695 0.085979 0.636965 O\n0.914021 0.402716 0.636965 O\n0.511305 0.597284 0.136965 O\n0.085979 0.488695 0.136965 O\n0.402716 0.914021 0.136965 O\n0.586309 0.745956 0.630693 O\n0.254044 0.840354 0.630693 O\n0.159646 0.413691 0.630693 O\n0.745956 0.586309 0.130693 O\n0.840354 0.254044 0.130693 O\n0.413691 0.159646 0.130693 O\n0.243345 0.076888 0.623743 O\n0.923112 0.166457 0.623743 O\n0.833543 0.756655 0.623743 O\n0.076888 0.243345 0.123743 O\n0.166457 0.923112 0.123743 O\n0.756655 0.833543 0.123743 O\n0.180345 0.927767 0.396300 O\n0.072233 0.252578 0.396300 O\n0.747422 0.819655 0.396300 O\n0.927767 0.180345 0.896300 O\n0.252578 0.072233 0.896300 O\n0.819655 0.747422 0.896300 O\n0.500211 0.585508 0.410209 O\n0.414492 0.914703 0.410209 O\n0.085297 0.499789 0.410209 O\n0.585508 0.500211 0.910209 O\n0.914703 0.414492 0.910209 O\n0.499789 0.085297 0.910209 O\n0.739830 0.577323 0.404660 O\n0.422677 0.162507 0.404660 O\n0.837493 0.260170 0.404660 O\n0.577323 0.739830 0.904660 O\n0.162507 0.422677 0.904660 O\n0.260170 0.837493 0.904660 O\n",
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"elements": [
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"density": 3.5554188702367773,
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"volume": 1158.583726139625,
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"formula_full": "Ba6 Ti6 Si18 O54",
"formula_reduced": "BaTi(SiO3)3",
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"energy": -708.0297479,
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{
"id": "mp-989526",
"created_at": "2022-09-04T14:39:23.579811Z",
"structure_string": "Cs2 K1 Tl1 F6\n1.0\n0.000000 4.783536 4.783536\n4.783536 0.000000 4.783536\n4.783536 4.783536 0.000000\nCs K Tl F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Tl\n0.230308 0.769692 0.769692 F\n0.230308 0.769692 0.230308 F\n0.769692 0.230308 0.769692 F\n0.769692 0.769692 0.230308 F\n0.230308 0.230308 0.769692 F\n0.769692 0.230308 0.230308 F\n",
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"formula_full": "Cs2 K1 Tl1 F6",
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{
"id": "mp-553963",
"created_at": "2022-09-04T14:39:23.582703Z",
"structure_string": "Yb4 Se4 O12 F4\n1.0\n6.964995 0.000000 0.000000\n0.000000 6.901534 0.000000\n0.000000 0.755873 7.099854\nYb Se O F\n4 4 12 4\ndirect\n0.849345 0.852030 0.812021 Yb\n0.650655 0.852030 0.312021 Yb\n0.150655 0.147970 0.187979 Yb\n0.349345 0.147970 0.687979 Yb\n0.616899 0.323407 0.227350 Se\n0.116899 0.676593 0.272650 Se\n0.383101 0.676593 0.772650 Se\n0.883101 0.323407 0.727350 Se\n0.309259 0.493861 0.649023 O\n0.966581 0.826377 0.136613 O\n0.198018 0.829616 0.800903 O\n0.301982 0.829616 0.300903 O\n0.466581 0.173623 0.363387 O\n0.809259 0.506139 0.850977 O\n0.801982 0.170384 0.199097 O\n0.533419 0.826377 0.636613 O\n0.690741 0.506139 0.350977 O\n0.190741 0.493861 0.149023 O\n0.698018 0.170384 0.699097 O\n0.033419 0.173623 0.863387 O\n0.897857 0.804873 0.513560 F\n0.397857 0.195127 0.986440 F\n0.102143 0.195127 0.486440 F\n0.602143 0.804873 0.013560 F\n",
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"formula_full": "Yb4 Se4 O12 F4",
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{
"id": "mp-1223238",
"created_at": "2022-09-04T14:39:23.586638Z",
"structure_string": "La3 Mn4 Ag1 O12\n1.0\n5.564778 0.000000 0.000000\n0.000000 5.529763 0.000000\n0.000000 0.095670 7.817815\nLa Mn Ag O\n3 4 1 12\ndirect\n0.498082 0.000000 0.000000 La\n0.999624 0.500000 0.000000 La\n0.499176 0.000000 0.500000 La\n0.999326 0.000690 0.745551 Mn\n0.499858 0.500181 0.254552 Mn\n0.999326 0.999310 0.254449 Mn\n0.499858 0.499819 0.745448 Mn\n0.999958 0.500000 0.500000 Ag\n0.719925 0.780699 0.781860 O\n0.225875 0.273456 0.272664 O\n0.225875 0.726544 0.727336 O\n0.719925 0.219301 0.218140 O\n0.053622 0.000000 0.000000 O\n0.561891 0.500000 0.500000 O\n0.769691 0.268550 0.789808 O\n0.287293 0.788132 0.268713 O\n0.938764 0.000000 0.500000 O\n0.444950 0.500000 0.000000 O\n0.287293 0.211868 0.731287 O\n0.769691 0.731450 0.210192 O\n",
"nsites": 20,
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{
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