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{
"id": "mp-752471",
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"structure_string": "Li7 Fe1 O6\n1.0\n5.542777 0.137663 -0.078747\n2.639883 4.983207 -0.099047\n-2.692397 -1.599900 4.621744\nLi Fe O\n7 1 6\ndirect\n0.230662 0.327488 0.504930 Li\n0.115906 0.684443 0.282753 Li\n0.487699 0.673315 0.882862 Li\n0.644506 0.037904 0.346732 Li\n0.495298 0.322749 0.055561 Li\n0.946552 0.318857 0.764321 Li\n0.721376 0.674109 0.514924 Li\n0.000603 0.997052 0.999303 Fe\n0.075621 0.762426 0.637719 O\n0.227594 0.239821 0.119889 O\n0.648652 0.234817 0.770778 O\n0.366781 0.762248 0.200044 O\n0.802172 0.756953 0.922637 O\n0.882297 0.232533 0.349071 O\n",
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{
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"structure_string": "Li8 V4 Si4 C4 O28\n1.0\n-0.000021 6.328846 0.000001\n0.424640 0.000000 10.213896\n8.536886 -0.000029 0.149684\nLi V Si C O\n8 4 4 4 28\ndirect\n0.510377 0.119594 0.222706 Li\n0.510374 0.619629 0.222689 Li\n0.989619 0.119592 0.222702 Li\n0.989626 0.619628 0.222688 Li\n0.489626 0.380367 0.777312 Li\n0.489618 0.880407 0.777299 Li\n0.010375 0.380369 0.777315 Li\n0.010382 0.880405 0.777297 Li\n0.749998 0.902092 0.342344 V\n0.250007 0.097894 0.657650 V\n0.749998 0.402131 0.342420 V\n0.250000 0.597865 0.657565 V\n0.249995 0.352270 0.425904 Si\n0.250000 0.852300 0.425832 Si\n0.749999 0.147699 0.574166 Si\n0.749999 0.647731 0.574092 Si\n0.750003 0.365839 0.054055 C\n0.750000 0.865943 0.054047 C\n0.250002 0.134062 0.945956 C\n0.250002 0.634163 0.945959 C\n0.249998 0.148541 0.091786 O\n0.249999 0.648629 0.091677 O\n0.750003 0.351371 0.908324 O\n0.750001 0.851463 0.908214 O\n0.749997 0.481649 0.114543 O\n0.749997 0.981702 0.114489 O\n0.250001 0.018302 0.885514 O\n0.250001 0.518351 0.885462 O\n0.750002 0.266651 0.160821 O\n0.750003 0.766726 0.160747 O\n0.250008 0.233278 0.839251 O\n0.250003 0.733351 0.839185 O\n0.750000 0.083160 0.402463 O\n0.749996 0.583135 0.402424 O\n0.250001 0.416863 0.597571 O\n0.250002 0.916838 0.597536 O\n0.250002 0.191737 0.451476 O\n0.249995 0.691805 0.451372 O\n0.749997 0.308194 0.548630 O\n0.750005 0.808262 0.548522 O\n0.042433 0.402696 0.324644 O\n0.042425 0.902743 0.324573 O\n0.457549 0.402689 0.324639 O\n0.457580 0.902738 0.324575 O\n0.542423 0.097256 0.675426 O\n0.542444 0.597314 0.675357 O\n0.957579 0.097264 0.675422 O\n0.957556 0.597310 0.675360 O\n",
"nsites": 48,
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"formula_full": "Li8 V4 Si4 C4 O28",
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"spacegroup": 11
},
{
"id": "mp-1206734",
"created_at": "2022-09-04T14:41:51.859314Z",
"structure_string": "Li1 In1 Pt1\n1.0\n-2.219917 -3.845010 0.000000\n-2.219917 3.845010 0.000000\n0.000000 0.000000 -2.920602\nLi In Pt\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Li\n0.666667 0.333333 0.500000 In\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 3,
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"elements": [
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"density": 10.55253082852963,
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"volume": 49.85819876084207,
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"formula_full": "Li1 In1 Pt1",
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"spacegroup": 187
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{
"id": "mp-1096645",
"created_at": "2022-09-04T14:41:51.876995Z",
"structure_string": "Hf1 Zr1 Os2\n1.0\n-4.830213 5.361572 6.181692\n4.830213 -5.361572 6.181692\n4.830213 5.361572 -6.181692\nHf Zr Os\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Zr\n0.000000 0.249347 0.249347 Os\n0.000000 0.750653 0.750653 Os\n",
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"volume": 640.3623341493019,
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"updated_at": "2021-11-28T01:35:30.874000Z",
"spacegroup": 71
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{
"id": "mp-1184392",
"created_at": "2022-09-04T14:41:51.888404Z",
"structure_string": "Eu2 Ag6\n1.0\n3.377183 -5.849452 0.000000\n3.377183 5.849452 0.000000\n0.000000 0.000000 4.827992\nEu Ag\n2 6\ndirect\n0.333333 0.666667 0.750000 Eu\n0.666667 0.333333 0.250000 Eu\n0.143919 0.287838 0.250000 Ag\n0.712162 0.856081 0.250000 Ag\n0.143919 0.856081 0.250000 Ag\n0.856081 0.712162 0.750000 Ag\n0.287838 0.143919 0.750000 Ag\n0.856081 0.143919 0.750000 Ag\n",
"nsites": 8,
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"elements": [
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"formula_full": "Eu2 Ag6",
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{
"id": "mp-1105496",
"created_at": "2022-09-04T14:41:51.897902Z",
"structure_string": "Rb4 Hg6 Se8\n1.0\n-3.342620 6.000086 7.402444\n3.342620 -6.000086 7.402444\n3.342620 6.000086 -7.402444\nRb Hg Se\n4 6 8\ndirect\n0.120313 0.770850 0.891163 Rb\n0.879687 0.229150 0.108837 Rb\n0.620313 0.729150 0.349463 Rb\n0.379687 0.270850 0.650537 Rb\n0.250000 0.750000 0.500000 Hg\n0.750000 0.250000 0.500000 Hg\n0.914271 0.750000 0.164271 Hg\n0.585729 0.750000 0.835729 Hg\n0.085729 0.250000 0.835729 Hg\n0.414271 0.250000 0.164271 Hg\n0.232575 0.640148 0.145308 Se\n0.494840 0.087267 0.854692 Se\n0.005160 0.859852 0.592427 Se\n0.267425 0.412733 0.407573 Se\n0.767425 0.359852 0.854692 Se\n0.505160 0.912733 0.145308 Se\n0.994840 0.140148 0.407573 Se\n0.732575 0.587267 0.592427 Se\n",
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"density": 6.087600096831126,
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"volume": 593.853888502453,
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"formula_full": "Rb4 Hg6 Se8",
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{
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"created_at": "2022-09-04T14:41:51.904170Z",
"structure_string": "K2 Pd1 Cl4\n1.0\n7.142082 0.000000 0.000000\n0.000000 7.142082 0.000000\n0.000000 0.000000 4.225829\nK Pd Cl\n2 1 4\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Pd\n0.231031 0.231031 0.000000 Cl\n0.768969 0.768969 0.000000 Cl\n0.231031 0.768969 0.000000 Cl\n0.768969 0.231031 0.000000 Cl\n",
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{
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"structure_string": "Ta18 Co4 S12\n1.0\n5.179606 -8.971341 0.000000\n5.179606 8.971341 0.000000\n0.000000 0.000000 6.610844\nTa Co S\n18 4 12\ndirect\n0.739680 0.191600 0.500000 Ta\n0.471413 0.260009 0.000000 Ta\n0.543253 0.543253 0.248629 Ta\n0.000000 0.456747 0.751371 Ta\n0.548080 0.808400 0.500000 Ta\n0.191600 0.739680 0.500000 Ta\n0.260320 0.451920 0.500000 Ta\n0.456747 0.000000 0.751371 Ta\n0.808400 0.548080 0.500000 Ta\n0.739991 0.211404 0.000000 Ta\n0.260009 0.471413 0.000000 Ta\n0.788596 0.528587 0.000000 Ta\n0.000000 0.456747 0.248629 Ta\n0.528587 0.788596 0.000000 Ta\n0.451920 0.260320 0.500000 Ta\n0.543253 0.543253 0.751371 Ta\n0.456747 0.000000 0.248629 Ta\n0.211404 0.739991 0.000000 Ta\n0.666667 0.333333 0.279042 Co\n0.666667 0.333333 0.720958 Co\n0.333333 0.666667 0.720958 Co\n0.333333 0.666667 0.279042 Co\n0.297010 0.297010 0.762056 S\n0.702990 0.000000 0.762056 S\n0.726656 0.726656 0.500000 S\n0.274647 0.000000 0.000000 S\n0.000000 0.702990 0.762056 S\n0.297010 0.297010 0.237944 S\n0.000000 0.702990 0.237944 S\n0.000000 0.273344 0.500000 S\n0.000000 0.274647 0.000000 S\n0.725353 0.725353 0.000000 S\n0.702990 0.000000 0.237944 S\n0.273344 0.000000 0.500000 S\n",
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"formula_full": "Ta18 Co4 S12",
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{
"id": "mp-1110617",
"created_at": "2022-09-04T14:41:51.915886Z",
"structure_string": "Na2 Mn1 Tl1 F6\n1.0\n6.342561 0.000000 0.000000\n3.171281 5.492819 0.000000\n3.171281 1.830940 5.178680\nNa Mn Tl F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Tl\n0.218432 0.781568 0.218432 F\n0.781568 0.781568 0.218432 F\n0.781568 0.218432 0.781568 F\n0.781568 0.218432 0.218432 F\n0.218432 0.781568 0.781568 F\n0.218432 0.218432 0.781568 F\n",
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"formula_full": "Na2 Mn1 Tl1 F6",
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{
"id": "mp-771023",
"created_at": "2022-09-04T14:41:52.027164Z",
"structure_string": "Li6 Mn3 Sb3 O16\n1.0\n3.015679 5.286413 0.000000\n-3.015679 5.286413 0.000000\n0.000000 0.043567 10.030165\nLi Mn Sb O\n6 3 3 16\ndirect\n0.668893 0.668893 0.506401 Li\n0.663908 0.663908 0.874199 Li\n0.986580 0.986580 0.997699 Li\n0.993256 0.993256 0.506611 Li\n0.341699 0.341699 0.994255 Li\n0.330842 0.330842 0.382215 Li\n0.834062 0.834062 0.218772 Mn\n0.664254 0.168657 0.716184 Mn\n0.168657 0.664254 0.716184 Mn\n0.833411 0.338464 0.214517 Sb\n0.338464 0.833411 0.214517 Sb\n0.169618 0.169618 0.716880 Sb\n0.843588 0.306236 0.611990 O\n0.513960 0.513960 0.328886 O\n0.653667 0.653667 0.094540 O\n0.016365 0.016365 0.327695 O\n0.995032 0.995032 0.816244 O\n0.306236 0.843588 0.611990 O\n0.969603 0.515667 0.320433 O\n0.515667 0.969603 0.320433 O\n0.153425 0.153425 0.099275 O\n0.848786 0.848786 0.617436 O\n0.490900 0.030561 0.822575 O\n0.030561 0.490900 0.822575 O\n0.339319 0.339319 0.608918 O\n0.695812 0.153297 0.114653 O\n0.480702 0.480702 0.817111 O\n0.153297 0.695812 0.114653 O\n",
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{
"id": "mp-779888",
"created_at": "2022-09-04T14:41:52.298668Z",
"structure_string": "Li6 Mn4 Fe2 B6 O18\n1.0\n3.171408 0.000000 0.000000\n0.000000 8.274758 0.000000\n0.000000 0.009001 14.304379\nLi Mn Fe B O\n6 4 2 6 18\ndirect\n0.500000 0.707746 0.990113 Li\n0.500000 0.660711 0.358842 Li\n0.500000 0.635150 0.650388 Li\n0.500000 0.206912 0.491932 Li\n0.500000 0.157708 0.856723 Li\n0.500000 0.132831 0.150786 Li\n0.000000 0.808429 0.179874 Mn\n0.000000 0.365689 0.005470 Mn\n0.000000 0.325934 0.314617 Mn\n0.000000 0.307986 0.679954 Mn\n0.000000 0.862353 0.504341 Fe\n0.000000 0.824306 0.816191 Fe\n0.500000 0.997338 0.666238 B\n0.000000 0.000731 0.998800 B\n0.500000 0.999040 0.334519 B\n0.500000 0.500040 0.166704 B\n0.000000 0.501298 0.500891 B\n0.500000 0.502072 0.833334 B\n0.500000 0.987661 0.431459 O\n0.500000 0.980221 0.763177 O\n0.500000 0.862119 0.608521 O\n0.500000 0.859853 0.280145 O\n0.000000 0.847175 0.958238 O\n0.500000 0.652232 0.124941 O\n0.500000 0.653120 0.790479 O\n0.000000 0.638998 0.444181 O\n0.000000 0.518476 0.597543 O\n0.500000 0.490799 0.930225 O\n0.500000 0.486445 0.263821 O\n0.500000 0.361561 0.111605 O\n0.500000 0.362064 0.779806 O\n0.000000 0.347807 0.460756 O\n0.500000 0.151495 0.626363 O\n0.500000 0.149555 0.291306 O\n0.000000 0.137033 0.941857 O\n0.000000 0.017111 0.095860 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.2112596283875754,
"density_atomic": 0.0959016487217748,
"volume": 375.3845786785319,
"volume_molar": 6.279496588709483,
"formula_full": "Li6 Mn4 Fe2 B6 O18",
"formula_reduced": "Li3Mn2Fe(BO3)3",
"formula_anonymous": "AB2C3D3E9",
"energy": -282.35665899,
"energy_per_atom": -7.843240527500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.80665899,
"band_gap": 2.6541999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.488000Z",
"spacegroup": 6
},
{
"id": "mp-772631",
"created_at": "2022-09-04T14:41:49.215838Z",
"structure_string": "Mn8 Cr12 O48\n1.0\n9.050729 0.000000 0.000000\n0.000000 9.190829 0.000000\n0.000000 0.000000 12.365007\nMn Cr O\n8 12 48\ndirect\n0.248467 0.969224 0.119429 Mn\n0.751533 0.469224 0.119429 Mn\n0.748467 0.969224 0.380571 Mn\n0.251533 0.469224 0.380571 Mn\n0.251533 0.030776 0.619429 Mn\n0.748467 0.530776 0.619429 Mn\n0.248467 0.530776 0.880571 Mn\n0.751533 0.030776 0.880571 Mn\n0.472942 0.250000 0.000000 Cr\n0.527058 0.750000 0.000000 Cr\n0.098300 0.601418 0.146352 Cr\n0.901700 0.101418 0.146352 Cr\n0.401700 0.101418 0.353648 Cr\n0.598300 0.601418 0.353648 Cr\n0.027058 0.750000 0.500000 Cr\n0.972942 0.250000 0.500000 Cr\n0.401700 0.398582 0.646352 Cr\n0.598300 0.898582 0.646352 Cr\n0.098300 0.898582 0.853648 Cr\n0.901700 0.398582 0.853648 Cr\n0.148573 0.559683 0.020440 O\n0.851427 0.059683 0.020440 O\n0.578184 0.367323 0.070340 O\n0.421816 0.867323 0.070340 O\n0.365988 0.161417 0.084795 O\n0.634012 0.661417 0.084795 O\n0.087190 0.093287 0.161464 O\n0.912810 0.593287 0.161464 O\n0.149627 0.767646 0.174879 O\n0.850373 0.267646 0.174879 O\n0.823557 0.981610 0.230203 O\n0.176443 0.481610 0.230203 O\n0.323557 0.981610 0.269797 O\n0.676443 0.481610 0.269797 O\n0.649627 0.767646 0.325121 O\n0.350373 0.267646 0.325121 O\n0.412810 0.593287 0.338536 O\n0.587190 0.093287 0.338536 O\n0.134012 0.661417 0.415205 O\n0.865988 0.161417 0.415205 O\n0.078184 0.367323 0.429660 O\n0.921816 0.867323 0.429660 O\n0.648573 0.559683 0.479560 O\n0.351427 0.059683 0.479560 O\n0.351427 0.440317 0.520440 O\n0.648573 0.940317 0.520440 O\n0.078184 0.132677 0.570340 O\n0.921816 0.632677 0.570340 O\n0.134012 0.838583 0.584795 O\n0.865988 0.338583 0.584795 O\n0.412810 0.906713 0.661464 O\n0.587190 0.406713 0.661464 O\n0.350373 0.232354 0.674879 O\n0.649627 0.732354 0.674879 O\n0.323557 0.518390 0.730203 O\n0.676443 0.018390 0.730203 O\n0.176443 0.018390 0.769797 O\n0.823557 0.518390 0.769797 O\n0.149627 0.732354 0.825121 O\n0.850373 0.232354 0.825121 O\n0.087190 0.406713 0.838536 O\n0.912810 0.906713 0.838536 O\n0.365988 0.338583 0.915205 O\n0.634012 0.838583 0.915205 O\n0.421816 0.632677 0.929660 O\n0.578184 0.132677 0.929660 O\n0.148573 0.940317 0.979560 O\n0.851427 0.440317 0.979560 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Mn-O",
"density": 2.9566949095058748,
"density_atomic": 0.06611139161203136,
"volume": 1028.5670644939946,
"volume_molar": 9.109081828651227,
"formula_full": "Mn8 Cr12 O48",
"formula_reduced": "Mn2Cr3O12",
"formula_anonymous": "A2B3C12",
"energy": -542.6550336,
"energy_per_atom": -7.980221082352942,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -472.3470336,
"band_gap": 0.4989,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0015919,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.360000Z",
"spacegroup": 60
}
]
}