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{
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"results": [
{
"id": "mp-753486",
"created_at": "2022-09-04T14:40:19.804108Z",
"structure_string": "Ba2 Ca2 I8\n1.0\n-4.987513 5.493367 5.527352\n4.987513 -5.493367 5.527352\n4.987513 5.493367 -5.527352\nBa Ca I\n2 2 8\ndirect\n0.020536 0.750000 0.270536 Ba\n0.979464 0.250000 0.729464 Ba\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n0.298638 0.567117 0.731521 I\n0.213792 0.019864 0.733656 I\n0.786208 0.519864 0.806072 I\n0.664404 0.932883 0.731521 I\n0.335596 0.067117 0.268479 I\n0.786208 0.980136 0.266344 I\n0.213792 0.480136 0.193928 I\n0.701362 0.432883 0.268479 I\n",
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{
"id": "mp-645690",
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"structure_string": "Eu4 Dy8 Se16\n1.0\n4.141350 0.000000 0.000000\n0.000000 12.527249 0.000000\n0.000000 0.000000 14.957657\nEu Dy Se\n4 8 16\ndirect\n0.250000 0.758206 0.335852 Eu\n0.750000 0.741794 0.835852 Eu\n0.250000 0.258206 0.164148 Eu\n0.750000 0.241794 0.664148 Eu\n0.250000 0.418471 0.901271 Dy\n0.750000 0.066692 0.889828 Dy\n0.750000 0.581529 0.098729 Dy\n0.750000 0.081529 0.401271 Dy\n0.250000 0.433308 0.389828 Dy\n0.250000 0.918471 0.598729 Dy\n0.750000 0.566692 0.610172 Dy\n0.250000 0.933308 0.110172 Dy\n0.250000 0.207475 0.823823 Se\n0.250000 0.523777 0.215954 Se\n0.250000 0.023777 0.284046 Se\n0.250000 0.132792 0.529739 Se\n0.750000 0.976223 0.715954 Se\n0.750000 0.792525 0.176177 Se\n0.750000 0.089287 0.079187 Se\n0.750000 0.867208 0.470261 Se\n0.750000 0.589287 0.420813 Se\n0.250000 0.410713 0.579187 Se\n0.250000 0.910713 0.920813 Se\n0.750000 0.367208 0.029739 Se\n0.250000 0.632792 0.970261 Se\n0.750000 0.292525 0.323823 Se\n0.750000 0.476223 0.784046 Se\n0.250000 0.707475 0.676177 Se\n",
"nsites": 28,
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"density": 6.785997663817993,
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"volume": 775.999096596244,
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"formula_full": "Eu4 Dy8 Se16",
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"updated_at": "2021-11-28T01:34:54.081000Z",
"spacegroup": 62
},
{
"id": "mp-556755",
"created_at": "2022-09-04T14:40:23.324884Z",
"structure_string": "K2 Cu3 Ge5 O14\n1.0\n6.353908 0.000000 0.000000\n1.342971 7.157555 0.000000\n2.609703 0.789678 7.495981\nK Cu Ge O\n2 3 5 14\ndirect\n0.722492 0.485955 0.160839 K\n0.277508 0.514045 0.839161 K\n0.344239 0.028126 0.670713 Cu\n0.000000 0.000000 0.000000 Cu\n0.655761 0.971874 0.329287 Cu\n0.171731 0.730545 0.304076 Ge\n0.828269 0.269455 0.695924 Ge\n0.789509 0.737772 0.685416 Ge\n0.210491 0.262228 0.314584 Ge\n0.500000 0.000000 0.000000 Ge\n0.921047 0.276267 0.455511 O\n0.425668 0.826124 0.218847 O\n0.267230 0.498113 0.236701 O\n0.231783 0.177149 0.114715 O\n0.600370 0.838071 0.565224 O\n0.055648 0.182840 0.781447 O\n0.399630 0.161929 0.434776 O\n0.078953 0.723733 0.544489 O\n0.944352 0.817160 0.218553 O\n0.768217 0.822851 0.885285 O\n0.574332 0.173876 0.781153 O\n0.732770 0.501887 0.763299 O\n0.684310 0.101917 0.093612 O\n0.315690 0.898083 0.906388 O\n",
"nsites": 24,
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],
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"density_atomic": 0.07040072773111272,
"volume": 340.9055669376767,
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"formula_full": "K2 Cu3 Ge5 O14",
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"formula_anonymous": "A2B3C5D14",
"energy": -150.85019872,
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},
{
"id": "mp-1111203",
"created_at": "2022-09-04T14:40:18.310169Z",
"structure_string": "K2 Rb1 Tl1 Br6\n1.0\n0.000000 6.002931 6.002931\n6.002931 0.000000 6.002931\n6.002931 6.002931 0.000000\nK Rb Tl Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Tl\n0.768964 0.231036 0.231036 Br\n0.231036 0.231036 0.768964 Br\n0.231036 0.768964 0.768964 Br\n0.231036 0.768964 0.231036 Br\n0.768964 0.231036 0.768964 Br\n0.768964 0.768964 0.231036 Br\n",
"nsites": 10,
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"elements": [
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"Br"
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"density": 3.2527767120856708,
"density_atomic": 0.023114257653440624,
"volume": 432.6334053177551,
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"formula_full": "K2 Rb1 Tl1 Br6",
"formula_reduced": "K2RbTlBr6",
"formula_anonymous": "ABC2D6",
"energy": -30.271684910000005,
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"updated_at": "2021-11-28T01:34:53.808000Z",
"spacegroup": 225
},
{
"id": "mp-5652",
"created_at": "2022-09-04T14:40:28.261230Z",
"structure_string": "Y2 Si2 O7\n1.0\n4.545560 3.466461 0.000000\n-4.545560 3.466461 0.000000\n0.000000 0.986905 4.685797\nY Si O\n2 2 7\ndirect\n0.307435 0.692565 0.000000 Y\n0.692565 0.307435 0.000000 Y\n0.782661 0.782661 0.411323 Si\n0.217339 0.217339 0.588677 Si\n0.383371 0.085767 0.778979 O\n0.914233 0.616629 0.221021 O\n0.616629 0.914233 0.221021 O\n0.085767 0.383371 0.778979 O\n0.000000 0.000000 0.500000 O\n0.380116 0.380116 0.287167 O\n0.619884 0.619884 0.712833 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
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"Si",
"O"
],
"chemical_system": "O-Si-Y",
"density": 3.8905502599701323,
"density_atomic": 0.07449129191045278,
"volume": 147.66826722811146,
"volume_molar": 8.084355373027112,
"formula_full": "Y2 Si2 O7",
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"formula_anonymous": "A2B2C7",
"energy": -98.74293856,
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"updated_at": "2021-11-28T01:34:59.880000Z",
"spacegroup": 12
},
{
"id": "mp-1196442",
"created_at": "2022-09-04T14:40:19.411101Z",
"structure_string": "K4 U4 Se4 O32\n1.0\n8.260725 0.000000 0.000000\n0.000000 8.472366 0.000000\n0.000000 3.836009 11.052858\nK U Se O\n4 4 4 32\ndirect\n0.535529 0.439986 0.795220 K\n0.035529 0.560014 0.704780 K\n0.464471 0.560014 0.204780 K\n0.964471 0.439986 0.295220 K\n0.095809 0.930043 0.293538 U\n0.595809 0.069957 0.206462 U\n0.904191 0.069957 0.706462 U\n0.404191 0.930043 0.793538 U\n0.237505 0.307574 0.036790 Se\n0.737505 0.692426 0.463210 Se\n0.762495 0.692426 0.963210 Se\n0.262495 0.307574 0.536790 Se\n0.440983 0.281360 0.065871 O\n0.940983 0.718640 0.434129 O\n0.559017 0.718640 0.934129 O\n0.059017 0.281360 0.565871 O\n0.026727 0.092062 0.353248 O\n0.526727 0.907938 0.146752 O\n0.973273 0.907938 0.646752 O\n0.473273 0.092062 0.853248 O\n0.213002 0.362547 0.889519 O\n0.713002 0.637453 0.610481 O\n0.786998 0.637453 0.110481 O\n0.286998 0.362547 0.389519 O\n0.172271 0.442856 0.100445 O\n0.672271 0.557144 0.399555 O\n0.827729 0.557144 0.899555 O\n0.327729 0.442856 0.600445 O\n0.180980 0.752878 0.255068 O\n0.680980 0.247122 0.244932 O\n0.819020 0.247122 0.744932 O\n0.319020 0.752878 0.755068 O\n0.855660 0.965099 0.203376 O\n0.355660 0.034901 0.296624 O\n0.144340 0.034901 0.796624 O\n0.644340 0.965099 0.703376 O\n0.151552 0.116154 0.102976 O\n0.651552 0.883846 0.397024 O\n0.848448 0.883846 0.897024 O\n0.348448 0.116154 0.602976 O\n0.278085 0.826531 0.447153 O\n0.778085 0.173469 0.052847 O\n0.721915 0.173469 0.552847 O\n0.221915 0.826531 0.947153 O\n",
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"elements": [
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],
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"volume": 773.5661615372348,
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{
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"created_at": "2022-09-04T14:40:22.131948Z",
"structure_string": "Zn1 Ga2 Te4\n1.0\n-3.036493 3.036493 6.012401\n3.036493 -3.036493 6.012401\n3.036493 3.036493 -6.012401\nZn Ga Te\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Ga\n0.250000 0.750000 0.500000 Ga\n0.102523 0.599638 0.968951 Te\n0.866428 0.897477 0.497115 Te\n0.400362 0.369313 0.502885 Te\n0.630687 0.133572 0.031049 Te\n",
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"formula_full": "Zn1 Ga2 Te4",
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{
"id": "mp-989400",
"created_at": "2022-09-04T14:40:24.497808Z",
"structure_string": "Rb2 Na1 Ga1 F6\n1.0\n0.000000 4.284531 4.284531\n4.284531 0.000000 4.284531\n4.284531 4.284531 0.000000\nRb Na Ga F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ga\n0.773772 0.226228 0.226228 F\n0.226228 0.226228 0.773772 F\n0.226228 0.773772 0.773772 F\n0.226228 0.773772 0.226228 F\n0.773772 0.226228 0.773772 F\n0.773772 0.773772 0.226228 F\n",
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{
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"structure_string": "Fe8 O2 F12\n1.0\n-0.000917 0.000016 5.183187\n7.095631 -0.013890 -0.001292\n-0.014511 7.095545 0.000012\nFe O F\n8 2 12\ndirect\n0.051797 0.250046 0.000930 Fe\n0.551824 0.499041 0.250015 Fe\n0.948199 0.749989 0.500943 Fe\n0.448255 0.999110 0.750001 Fe\n0.551756 0.001067 0.250368 Fe\n0.051734 0.249658 0.498904 Fe\n0.448165 0.501115 0.750387 Fe\n0.948234 0.749582 0.998912 Fe\n0.250038 0.250124 0.749795 O\n0.749999 0.750239 0.249806 O\n0.821493 0.249923 0.249963 F\n0.321486 0.249997 0.250164 F\n0.178548 0.749757 0.749990 F\n0.678557 0.750062 0.750138 F\n0.750006 0.042855 0.957169 F\n0.749631 0.042473 0.542154 F\n0.749925 0.457056 0.542933 F\n0.750386 0.457871 0.957558 F\n0.250368 0.542414 0.042184 F\n0.249966 0.542779 0.457143 F\n0.250027 0.957035 0.042938 F\n0.249606 0.957805 0.457607 F\n",
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{
"id": "mp-1099902",
"created_at": "2022-09-04T14:40:21.652732Z",
"structure_string": "La28 Sm4 Mn4 Fe28 O80\n1.0\n0.006726 0.007557 11.034527\n11.828672 0.001341 0.006298\n-5.916239 15.860424 -5.509291\nLa Sm Mn Fe O\n28 4 4 28 80\ndirect\n0.301845 0.062252 0.111718 La\n0.305352 0.064047 0.609610 La\n0.304841 0.566187 0.610543 La\n0.805169 0.064518 0.611466 La\n0.804827 0.564809 0.110851 La\n0.803024 0.564295 0.610239 La\n0.193571 0.434941 0.387987 La\n0.191849 0.435927 0.892778 La\n0.192035 0.933715 0.386126 La\n0.192889 0.935676 0.889018 La\n0.693599 0.435340 0.388312 La\n0.693181 0.935077 0.389580 La\n0.692601 0.936407 0.889041 La\n0.053671 0.296971 0.111408 La\n0.053249 0.293936 0.609357 La\n0.052816 0.796517 0.609979 La\n0.555115 0.296007 0.111379 La\n0.555131 0.297978 0.613274 La\n0.550464 0.796422 0.111002 La\n0.554879 0.796435 0.611332 La\n0.444048 0.203070 0.388883 La\n0.446499 0.206425 0.890334 La\n0.442934 0.702542 0.386932 La\n0.444348 0.704116 0.889354 La\n0.943786 0.204275 0.387820 La\n0.940525 0.203967 0.889294 La\n0.943684 0.702350 0.386994 La\n0.942826 0.703698 0.891028 La\n0.301706 0.565758 0.109946 Sm\n0.802532 0.066050 0.108123 Sm\n0.692030 0.435364 0.891469 Sm\n0.054519 0.794112 0.110492 Sm\n0.108615 0.595859 0.750435 Mn\n0.362296 0.403139 0.751028 Mn\n0.360083 0.904425 0.750490 Mn\n0.860032 0.903864 0.247014 Mn\n0.005494 0.999475 0.001840 Fe\n0.005469 0.998445 0.498835 Fe\n0.005043 0.501630 0.001151 Fe\n0.005588 0.500289 0.500099 Fe\n0.505961 0.999609 0.001089 Fe\n0.504890 0.999723 0.499451 Fe\n0.505796 0.500557 0.000392 Fe\n0.504604 0.499751 0.499383 Fe\n0.255554 0.250640 0.001604 Fe\n0.255572 0.249083 0.499390 Fe\n0.255137 0.749568 0.000112 Fe\n0.255538 0.749729 0.499283 Fe\n0.754962 0.250846 0.000573 Fe\n0.754864 0.249818 0.499886 Fe\n0.757421 0.751111 0.001939 Fe\n0.754410 0.749964 0.499481 Fe\n0.108495 0.100001 0.247853 Fe\n0.112181 0.103825 0.750873 Fe\n0.113570 0.602702 0.247964 Fe\n0.613427 0.101255 0.249070 Fe\n0.612986 0.104704 0.750548 Fe\n0.608300 0.601022 0.248181 Fe\n0.614169 0.602372 0.752165 Fe\n0.360858 0.398120 0.248074 Fe\n0.359469 0.895646 0.248233 Fe\n0.861744 0.396935 0.249199 Fe\n0.859717 0.398128 0.751535 Fe\n0.862269 0.898019 0.751028 Fe\n0.115777 0.116969 0.477944 O\n0.114251 0.118464 0.978658 O\n0.115505 0.616881 0.476486 O\n0.116633 0.619948 0.981217 O\n0.616135 0.117069 0.478143 O\n0.616427 0.119203 0.980102 O\n0.615623 0.617054 0.478756 O\n0.616445 0.616101 0.975915 O\n0.139555 0.387452 0.024498 O\n0.136214 0.381566 0.520912 O\n0.136566 0.881508 0.025819 O\n0.137786 0.882499 0.521838 O\n0.635586 0.382867 0.021020 O\n0.636874 0.382518 0.521480 O\n0.642526 0.887648 0.026358 O\n0.637716 0.883255 0.521057 O\n0.364942 0.109400 0.476390 O\n0.365461 0.109093 0.978669 O\n0.365448 0.609951 0.476666 O\n0.365660 0.609455 0.980172 O\n0.866893 0.111821 0.479078 O\n0.864524 0.109739 0.981042 O\n0.866040 0.611142 0.478659 O\n0.862765 0.607368 0.974328 O\n0.385796 0.392074 0.025076 O\n0.386647 0.387501 0.520144 O\n0.388120 0.888117 0.023287 O\n0.387717 0.887821 0.520967 O\n0.883924 0.388639 0.019389 O\n0.886964 0.388441 0.521301 O\n0.891536 0.891629 0.028440 O\n0.886488 0.888865 0.520571 O\n0.092678 0.117081 0.139650 O\n0.091453 0.113757 0.639868 O\n0.100264 0.616543 0.139175 O\n0.094552 0.616870 0.639519 O\n0.601600 0.114893 0.140472 O\n0.592453 0.114662 0.639324 O\n0.593550 0.616412 0.139553 O\n0.592236 0.613266 0.641056 O\n0.451339 0.385507 0.358814 O\n0.464633 0.384490 0.861278 O\n0.450758 0.885101 0.359405 O\n0.456323 0.883973 0.861680 O\n0.950870 0.385672 0.359931 O\n0.953749 0.385228 0.861080 O\n0.955342 0.883170 0.358785 O\n0.952932 0.885943 0.861421 O\n0.343258 0.271576 0.140148 O\n0.345869 0.272832 0.639026 O\n0.342336 0.771005 0.139801 O\n0.346013 0.773744 0.639205 O\n0.841182 0.273658 0.139133 O\n0.840517 0.276548 0.640817 O\n0.856950 0.769750 0.139621 O\n0.840491 0.775807 0.640062 O\n0.198252 0.221792 0.358439 O\n0.203603 0.225600 0.861236 O\n0.202713 0.724749 0.359070 O\n0.205709 0.727018 0.861386 O\n0.702020 0.224221 0.359668 O\n0.702048 0.227482 0.860961 O\n0.699901 0.723365 0.359522 O\n0.704277 0.728014 0.861563 O\n0.420104 0.067595 0.250170 O\n0.419731 0.073398 0.750625 O\n0.412493 0.569632 0.244291 O\n0.418419 0.572447 0.749929 O\n0.912091 0.073712 0.244529 O\n0.918667 0.070555 0.750887 O\n0.920917 0.567848 0.248997 O\n0.916138 0.570984 0.750499 O\n0.168344 0.430360 0.249548 O\n0.169002 0.425967 0.751005 O\n0.162922 0.925349 0.244157 O\n0.167664 0.929689 0.750280 O\n0.668409 0.431172 0.250069 O\n0.667876 0.430501 0.756232 O\n0.668248 0.927472 0.249728 O\n0.668500 0.932098 0.750139 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sm",
"density": 6.057719598938234,
"density_atomic": 0.06954029604010611,
"volume": 2070.741831713667,
"volume_molar": 8.659929714027733,
"formula_full": "La28 Sm4 Mn4 Fe28 O80",
"formula_reduced": "La7SmMnFe7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1221.31676225,
"energy_per_atom": -8.481366404513889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1096.51676225,
"band_gap": 0.8737000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 132.0278857,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.905000Z",
"spacegroup": 1
},
{
"id": "mp-1212067",
"created_at": "2022-09-04T14:40:19.352285Z",
"structure_string": "In4 Sb4 O16\n1.0\n5.301884 0.000000 0.000000\n0.000000 7.527686 0.000000\n0.000000 1.428648 7.496801\nIn Sb O\n4 4 16\ndirect\n0.260026 0.638321 0.156618 In\n0.739974 0.361679 0.843382 In\n0.760026 0.861679 0.843382 In\n0.239974 0.138321 0.156618 In\n0.753832 0.813784 0.331872 Sb\n0.246168 0.186216 0.668128 Sb\n0.253832 0.686216 0.668128 Sb\n0.746168 0.313784 0.331872 Sb\n0.447907 0.894373 0.190545 O\n0.552093 0.105627 0.809455 O\n0.947907 0.605627 0.809455 O\n0.052093 0.394373 0.190545 O\n0.936356 0.815285 0.101609 O\n0.063644 0.184715 0.898391 O\n0.436356 0.684715 0.898391 O\n0.563644 0.315285 0.101609 O\n0.602962 0.563388 0.323102 O\n0.397038 0.436612 0.676898 O\n0.102962 0.936612 0.676898 O\n0.897038 0.063388 0.323102 O\n0.579774 0.807459 0.566926 O\n0.420226 0.192541 0.433074 O\n0.079774 0.692541 0.433074 O\n0.920226 0.307459 0.566926 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"In",
"Sb",
"O"
],
"chemical_system": "In-O-Sb",
"density": 6.6726003194430135,
"density_atomic": 0.08021277516763163,
"volume": 299.2042096766246,
"volume_molar": 7.507707777738282,
"formula_full": "In4 Sb4 O16",
"formula_reduced": "InSbO4",
"formula_anonymous": "ABC4",
"energy": -153.56533742,
"energy_per_atom": -6.398555725833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.57333742,
"band_gap": 1.0427999999999995,
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"is_magnetic": false,
"total_magnetization": 8e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.273000Z",
"spacegroup": 14
},
{
"id": "mp-1222345",
"created_at": "2022-09-04T14:40:19.834434Z",
"structure_string": "Li4 Ni4 As4 O16\n1.0\n4.068288 -4.068335 0.000022\n-4.213929 -4.213903 0.000052\n0.000028 0.000074 -8.209350\nLi Ni As O\n4 4 4 16\ndirect\n0.749998 0.750012 0.250001 Li\n0.249998 0.249987 0.750001 Li\n0.249998 0.750012 0.250001 Li\n0.749997 0.249987 0.750001 Li\n0.000005 0.499959 0.499998 Ni\n0.500055 0.500040 0.000035 Ni\n0.500030 0.999965 0.999961 Ni\n0.999958 0.000054 0.499988 Ni\n0.000000 0.249980 0.131183 As\n0.499999 0.750011 0.631183 As\n0.499996 0.249986 0.368817 As\n0.999998 0.750018 0.868817 As\n0.754840 0.249921 0.004026 O\n0.254840 0.750077 0.504025 O\n0.245156 0.249918 0.004028 O\n0.745155 0.750073 0.504026 O\n0.745154 0.249922 0.495977 O\n0.245156 0.750077 0.995975 O\n0.254841 0.249925 0.495976 O\n0.754841 0.750081 0.995974 O\n0.999998 0.009250 0.247130 O\n0.499997 0.509157 0.747064 O\n0.999997 0.490846 0.247064 O\n0.499997 0.990749 0.747134 O\n0.499999 0.490842 0.252939 O\n0.999998 0.990749 0.752871 O\n0.500000 0.009250 0.252867 O\n0.999998 0.509153 0.752937 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ni",
"As",
"O"
],
"chemical_system": "As-Li-Ni-O",
"density": 4.827000857403884,
"density_atomic": 0.09947620103181135,
"volume": 281.4743597923077,
"volume_molar": 6.053850767857719,
"formula_full": "Li4 Ni4 As4 O16",
"formula_reduced": "LiNiAsO4",
"formula_anonymous": "ABCD4",
"energy": -178.88282318,
"energy_per_atom": -6.388672256428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.72682318,
"band_gap": 2.6574000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.356000Z",
"spacegroup": 74
}
]
}