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{
"id": "mp-1173197",
"created_at": "2022-09-04T14:46:16.269074Z",
"structure_string": "Sr8 Ce5 Nd3 Cu2 O24\n1.0\n10.375960 1.247388 0.000000\n-4.064938 5.804885 0.000000\n0.000000 0.000000 11.212160\nSr Ce Nd Cu O\n8 5 3 2 24\ndirect\n0.358587 0.739578 0.154787 Sr\n0.358587 0.739578 0.845213 Sr\n0.321361 0.293702 0.352713 Sr\n0.321361 0.293702 0.647287 Sr\n0.732556 0.024549 0.728626 Sr\n0.617528 0.371409 0.171020 Sr\n0.617528 0.371409 0.828980 Sr\n0.732556 0.024549 0.271374 Sr\n0.966591 0.260752 0.500000 Ce\n0.239140 0.112533 0.000000 Ce\n0.469136 0.970230 0.500000 Ce\n0.716542 0.808796 0.000000 Ce\n0.684135 0.647873 0.500000 Ce\n0.018740 0.735216 0.351123 Nd\n0.018740 0.735216 0.648877 Nd\n0.005028 0.410128 0.000000 Nd\n0.978696 0.929633 0.151941 Cu\n0.978696 0.929633 0.848059 Cu\n0.169722 0.004122 0.788991 O\n0.172777 0.763570 0.000000 O\n0.216400 0.876808 0.500000 O\n0.508266 0.038109 0.696233 O\n0.224802 0.414529 0.000000 O\n0.182712 0.380736 0.500000 O\n0.520671 0.792544 0.000000 O\n0.485702 0.671386 0.500000 O\n0.169722 0.004122 0.211009 O\n0.493060 0.560009 0.228802 O\n0.493060 0.560009 0.771198 O\n0.455671 0.188262 0.000000 O\n0.513953 0.318466 0.500000 O\n0.819840 0.760074 0.255838 O\n0.819840 0.760074 0.744162 O\n0.508266 0.038109 0.303767 O\n0.778888 0.566291 0.000000 O\n0.842419 0.520743 0.500000 O\n0.978570 0.040235 0.000000 O\n0.770255 0.144186 0.000000 O\n0.726268 0.026473 0.500000 O\n0.960281 0.380703 0.297544 O\n0.960281 0.380703 0.702456 O\n0.953467 0.938651 0.500000 O\n",
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"volume": 732.1743358041629,
"volume_molar": 10.49823074064804,
"formula_full": "Sr8 Ce5 Nd3 Cu2 O24",
"formula_reduced": "Sr8Ce5Nd3(CuO12)2",
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"energy": -309.86233546,
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"updated_at": "2021-11-28T01:37:27.708000Z",
"spacegroup": 6
},
{
"id": "mp-18782",
"created_at": "2022-09-04T14:46:16.273238Z",
"structure_string": "Li2 Fe2 O4\n1.0\n-2.061247 2.061247 4.377058\n2.061247 -2.061247 4.377058\n2.061247 2.061247 -4.377058\nLi Fe O\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.767533 0.767533 0.000000 O\n0.517533 0.017533 0.500000 O\n0.982467 0.482467 0.500000 O\n0.232467 0.232467 0.000000 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 4.231705396072065,
"density_atomic": 0.10754435546123099,
"volume": 74.3879115337108,
"volume_molar": 5.599680926230424,
"formula_full": "Li2 Fe2 O4",
"formula_reduced": "LiFeO2",
"formula_anonymous": "ABC2",
"energy": -55.94745085,
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"updated_at": "2021-11-28T01:37:28.591000Z",
"spacegroup": 141
},
{
"id": "mp-1173470",
"created_at": "2022-09-04T14:46:16.276904Z",
"structure_string": "Ni1 Ge1 H12 O6 F6\n1.0\n7.973012 -6.651291 0.000000\n7.973012 6.651291 0.000000\n2.424334 0.000000 10.096098\nNi Ge H O F\n1 1 12 6 6\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ge\n0.315905 0.448866 0.034530 H\n0.494295 0.376065 0.271403 H\n0.623935 0.728597 0.505705 H\n0.448866 0.034530 0.315905 H\n0.728597 0.505705 0.623935 H\n0.034530 0.315905 0.448866 H\n0.965470 0.684095 0.551134 H\n0.271403 0.494295 0.376065 H\n0.551134 0.965470 0.684095 H\n0.376065 0.271403 0.494295 H\n0.505705 0.623935 0.728597 H\n0.684095 0.551134 0.965470 H\n0.720871 0.499748 0.720992 O\n0.500252 0.279008 0.279129 O\n0.279008 0.279129 0.500252 O\n0.720992 0.720871 0.499748 O\n0.499748 0.720992 0.720871 O\n0.279129 0.500252 0.279008 O\n0.759965 0.665168 0.376240 F\n0.665168 0.376240 0.759965 F\n0.623760 0.240035 0.334832 F\n0.376240 0.759965 0.665168 F\n0.334832 0.623760 0.240035 F\n0.240035 0.334832 0.623760 F\n",
"nsites": 26,
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],
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"volume": 1070.8087712191702,
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"formula_full": "Ni1 Ge1 H12 O6 F6",
"formula_reduced": "NiGeH12(OF)6",
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"energy": -83.72923374,
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"updated_at": "2021-11-28T01:37:27.033000Z",
"spacegroup": 148
},
{
"id": "mp-1186234",
"created_at": "2022-09-04T14:46:16.282316Z",
"structure_string": "Nb4 Se8\n1.0\n1.744858 -3.018347 0.000000\n1.744858 3.018347 0.000000\n0.000000 0.000000 26.450009\nNb Se\n4 8\ndirect\n0.223616 0.776384 0.000000 Nb\n0.999601 0.000399 0.259568 Nb\n0.666426 0.333574 0.500000 Nb\n0.999601 0.000399 0.740432 Nb\n0.890080 0.109920 0.063807 Se\n0.333141 0.666859 0.195673 Se\n0.665753 0.334247 0.323288 Se\n0.333048 0.666952 0.436461 Se\n0.333048 0.666952 0.563539 Se\n0.665753 0.334247 0.676712 Se\n0.333141 0.666859 0.804327 Se\n0.890080 0.109920 0.936193 Se\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Nb-Se",
"density": 5.979945472871844,
"density_atomic": 0.04307211233587633,
"volume": 278.60254232306977,
"volume_molar": 13.981531049694865,
"formula_full": "Nb4 Se8",
"formula_reduced": "NbSe2",
"formula_anonymous": "AB2",
"energy": -82.01708662,
"energy_per_atom": -6.834757218333333,
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"updated_at": "2021-11-28T01:37:33.076000Z",
"spacegroup": 38
},
{
"id": "mp-1045643",
"created_at": "2022-09-04T14:46:16.471978Z",
"structure_string": "Ti9 O13\n1.0\n1.459494 4.907032 0.000000\n-1.459494 4.907032 0.000000\n0.000000 2.616169 17.557568\nTi O\n9 13\ndirect\n0.500000 0.500000 0.500000 Ti\n0.344054 0.344054 0.037049 Ti\n0.655946 0.655946 0.962951 Ti\n0.242827 0.242827 0.423457 Ti\n0.757173 0.757173 0.576543 Ti\n0.068189 0.068189 0.127860 Ti\n0.931811 0.931811 0.872140 Ti\n0.018310 0.018310 0.324952 Ti\n0.981690 0.981690 0.675048 Ti\n0.000000 0.000000 0.000000 O\n0.098128 0.098128 0.228071 O\n0.901872 0.901872 0.771929 O\n0.702207 0.702207 0.080074 O\n0.297793 0.297793 0.919926 O\n0.434039 0.434039 0.130749 O\n0.565961 0.565961 0.869251 O\n0.381365 0.381365 0.330426 O\n0.618635 0.618635 0.669574 O\n0.614874 0.614874 0.383787 O\n0.385126 0.385126 0.616213 O\n0.870279 0.870279 0.464284 O\n0.129721 0.129721 0.535716 O\n",
"nsites": 22,
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"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 4.217889352569987,
"density_atomic": 0.08747966716113598,
"volume": 251.48701079847953,
"volume_molar": 6.884046265182199,
"formula_full": "Ti9 O13",
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"formula_anonymous": "A9B13",
"energy": -204.17213676,
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"updated_at": "2021-11-28T01:37:32.326000Z",
"spacegroup": 12
},
{
"id": "mp-1278892",
"created_at": "2022-09-04T14:46:16.283561Z",
"structure_string": "Mn4 Bi6 O14\n1.0\n-0.000896 -0.000186 -5.824689\n-5.850325 0.052623 -0.000907\n2.831351 10.251216 0.000822\nMn Bi O\n4 6 14\ndirect\n0.011118 0.156000 0.786029 Mn\n0.505713 0.624452 0.788605 Mn\n0.005853 0.375384 0.211430 Mn\n0.511054 0.844017 0.213927 Mn\n0.411822 0.150339 0.999580 Bi\n0.911950 0.849870 0.000423 Bi\n0.038323 0.959141 0.369741 Bi\n0.035116 0.581898 0.627407 Bi\n0.538432 0.040704 0.630239 Bi\n0.535271 0.417984 0.372642 Bi\n0.532485 0.773352 0.995248 O\n0.032395 0.226912 0.004801 O\n0.427716 0.069041 0.433423 O\n0.436524 0.630082 0.574239 O\n0.927650 0.930836 0.566501 O\n0.936368 0.369841 0.425806 O\n0.274579 0.626053 0.254332 O\n0.254271 0.353182 0.744707 O\n0.774757 0.373796 0.745569 O\n0.754369 0.646796 0.255304 O\n0.279947 0.086056 0.186361 O\n0.261961 0.925913 0.811861 O\n0.780187 0.914062 0.813562 O\n0.762139 0.074288 0.188260 O\n",
"nsites": 24,
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"elements": [
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"O"
],
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"density": 8.04980664624535,
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"volume": 350.1915904635759,
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"formula_full": "Mn4 Bi6 O14",
"formula_reduced": "Mn2Bi3O7",
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"energy": -170.66481919999998,
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"updated_at": "2021-11-28T01:37:31.260000Z",
"spacegroup": 4
},
{
"id": "mp-1173137",
"created_at": "2022-09-04T14:46:16.288711Z",
"structure_string": "Sr1 Th1 F6\n1.0\n2.092110 -3.623641 0.000000\n2.092110 3.623641 0.000000\n0.000000 0.000000 7.536189\nSr Th F\n1 1 6\ndirect\n0.666667 0.333333 0.000000 Sr\n0.333333 0.666667 0.500000 Th\n0.000000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.666667 0.333333 0.345694 F\n0.333333 0.666667 0.793673 F\n0.333333 0.666667 0.206327 F\n0.666667 0.333333 0.654306 F\n",
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"volume": 114.26453522787712,
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"formula_full": "Sr1 Th1 F6",
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"spacegroup": 187
},
{
"id": "mp-558153",
"created_at": "2022-09-04T14:46:16.290906Z",
"structure_string": "Ba24 Nb12 O18 F72\n1.0\n6.665237 11.543051 0.000000\n-6.665237 11.543051 0.000000\n0.000000 6.253318 13.911545\nBa Nb O F\n24 12 18 72\ndirect\n0.082997 0.763483 0.389999 Ba\n0.590326 0.578057 0.112821 Ba\n0.916020 0.562073 0.169422 Ba\n0.421943 0.409674 0.387179 Ba\n0.917003 0.236517 0.610001 Ba\n0.562073 0.916020 0.669422 Ba\n0.241920 0.569344 0.158987 Ba\n0.918006 0.908603 0.642587 Ba\n0.763483 0.082997 0.889999 Ba\n0.914678 0.250995 0.111462 Ba\n0.749005 0.085322 0.388538 Ba\n0.409674 0.421943 0.887179 Ba\n0.569344 0.241920 0.658987 Ba\n0.578057 0.590326 0.612821 Ba\n0.908603 0.918006 0.142587 Ba\n0.758080 0.430656 0.841013 Ba\n0.430656 0.758080 0.341013 Ba\n0.091397 0.081994 0.857413 Ba\n0.437927 0.083980 0.330578 Ba\n0.083980 0.437927 0.830578 Ba\n0.250995 0.914678 0.611462 Ba\n0.081994 0.091397 0.357413 Ba\n0.085322 0.749005 0.888538 Ba\n0.236517 0.917003 0.110001 Ba\n0.282184 0.195796 0.611125 Nb\n0.804204 0.717816 0.888875 Nb\n0.400440 0.124866 0.913233 Nb\n0.273211 0.605127 0.602104 Nb\n0.726789 0.394873 0.397896 Nb\n0.717816 0.804204 0.388875 Nb\n0.394873 0.726789 0.897896 Nb\n0.599560 0.875134 0.086767 Nb\n0.875134 0.599560 0.586767 Nb\n0.124866 0.400440 0.413233 Nb\n0.195796 0.282184 0.111125 Nb\n0.605127 0.273211 0.102104 Nb\n0.177365 0.534713 0.653609 O\n0.579747 0.810225 0.391857 O\n0.715807 0.917169 0.064846 O\n0.673456 0.768162 0.993609 O\n0.231838 0.326544 0.506391 O\n0.465287 0.822635 0.846391 O\n0.420253 0.189775 0.608143 O\n0.189775 0.420253 0.108143 O\n0.534713 0.177365 0.153609 O\n0.326544 0.231838 0.006391 O\n0.768162 0.673456 0.493609 O\n0.000000 0.500000 0.500000 O\n0.810225 0.579747 0.891857 O\n0.082831 0.284194 0.435154 O\n0.822635 0.465287 0.346391 O\n0.917169 0.715806 0.564846 O\n0.500000 0.000000 0.000000 O\n0.284194 0.082831 0.935154 O\n0.037293 0.047901 0.047317 F\n0.047901 0.037293 0.547317 F\n0.521904 0.187267 0.382209 F\n0.297088 0.967372 0.408517 F\n0.651112 0.919761 0.474989 F\n0.187267 0.521904 0.882209 F\n0.621991 0.289598 0.461924 F\n0.952099 0.962707 0.452683 F\n0.967372 0.297088 0.908517 F\n0.871388 0.841883 0.356930 F\n0.458980 0.807847 0.138614 F\n0.704187 0.376379 0.544747 F\n0.158117 0.128612 0.143070 F\n0.117011 0.785226 0.199694 F\n0.128612 0.158117 0.643070 F\n0.192153 0.541020 0.361386 F\n0.785226 0.117011 0.699694 F\n0.549315 0.588889 0.938771 F\n0.951168 0.048832 0.250000 F\n0.476006 0.615001 0.804292 F\n0.032628 0.702912 0.091483 F\n0.716229 0.662881 0.684793 F\n0.702912 0.032628 0.591483 F\n0.059886 0.503409 0.293917 F\n0.841883 0.871388 0.856930 F\n0.710402 0.378009 0.038076 F\n0.080239 0.348888 0.025011 F\n0.384999 0.523994 0.695708 F\n0.882989 0.214774 0.800306 F\n0.314784 0.035088 0.712927 F\n0.860023 0.234527 0.450472 F\n0.807847 0.458980 0.638614 F\n0.234527 0.860023 0.950472 F\n0.962707 0.952099 0.952683 F\n0.048832 0.951168 0.750000 F\n0.139977 0.765473 0.549528 F\n0.541020 0.192153 0.861386 F\n0.378009 0.710402 0.538076 F\n0.662881 0.716229 0.184793 F\n0.200893 0.711653 0.698664 F\n0.289598 0.621991 0.961924 F\n0.288347 0.799107 0.801336 F\n0.730571 0.819603 0.776283 F\n0.685216 0.964912 0.287073 F\n0.180397 0.269429 0.723717 F\n0.295813 0.623621 0.455253 F\n0.799107 0.288347 0.301336 F\n0.411111 0.450685 0.561229 F\n0.819603 0.730571 0.276283 F\n0.478096 0.812733 0.617791 F\n0.523994 0.384999 0.195708 F\n0.611001 0.388999 0.750000 F\n0.623621 0.295813 0.955253 F\n0.765473 0.139977 0.049528 F\n0.337119 0.283771 0.815207 F\n0.711653 0.200893 0.198664 F\n0.615001 0.476006 0.304292 F\n0.283771 0.337119 0.315207 F\n0.348888 0.080239 0.525011 F\n0.919761 0.651112 0.974989 F\n0.940114 0.496591 0.706083 F\n0.450685 0.411111 0.061229 F\n0.964912 0.685216 0.787073 F\n0.035088 0.314784 0.212927 F\n0.588889 0.549315 0.438771 F\n0.214774 0.882989 0.300306 F\n0.388999 0.611001 0.250000 F\n0.503409 0.059886 0.793917 F\n0.376379 0.704187 0.044747 F\n0.812733 0.478096 0.117791 F\n0.496591 0.940114 0.206083 F\n0.269429 0.180397 0.223717 F\n",
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