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{
"id": "mp-975656",
"created_at": "2022-09-04T14:39:09.489481Z",
"structure_string": "Pr2 Ni1 Ir1\n1.0\n0.000000 3.555850 3.555850\n3.555850 0.000000 3.555850\n3.555850 3.555850 0.000000\nPr Ni Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ir\n",
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"volume": 89.92082708965324,
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"formula_full": "Pr2 Ni1 Ir1",
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{
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"structure_string": "Na4 Tm2 P2 C2 O14\n1.0\n6.936226 0.000000 0.000000\n0.000000 5.332835 0.000000\n0.000000 0.171493 9.191700\nNa Tm P C O\n4 2 2 2 14\ndirect\n0.495649 0.234149 0.776254 Na\n0.004351 0.234149 0.776254 Na\n0.504351 0.765851 0.223746 Na\n0.995649 0.765851 0.223746 Na\n0.750000 0.772996 0.641315 Tm\n0.250000 0.227004 0.358685 Tm\n0.250000 0.709132 0.581103 P\n0.750000 0.290868 0.418897 P\n0.750000 0.731190 0.932810 C\n0.250000 0.268810 0.067190 C\n0.250000 0.292242 0.931332 O\n0.750000 0.950987 0.864205 O\n0.750000 0.535084 0.844464 O\n0.066641 0.796868 0.660197 O\n0.433359 0.796868 0.660197 O\n0.750000 0.182040 0.579312 O\n0.250000 0.416420 0.571793 O\n0.750000 0.583580 0.428207 O\n0.250000 0.817960 0.420688 O\n0.566641 0.203132 0.339803 O\n0.933359 0.203132 0.339803 O\n0.250000 0.464916 0.155536 O\n0.250000 0.049013 0.135795 O\n0.750000 0.707758 0.068668 O\n",
"nsites": 24,
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"elements": [
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"Tm",
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"C",
"O"
],
"chemical_system": "C-Na-O-P-Tm",
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"density_atomic": 0.07058851061678623,
"volume": 339.99867386765214,
"volume_molar": 8.531332801018062,
"formula_full": "Na4 Tm2 P2 C2 O14",
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"formula_anonymous": "ABCD2E7",
"energy": -179.39823406,
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"updated_at": "2021-11-28T01:34:35.046000Z",
"spacegroup": 11
},
{
"id": "mp-1221922",
"created_at": "2022-09-04T14:39:09.284266Z",
"structure_string": "Mn3 Ni3 Sn2\n1.0\n-3.048976 -3.048976 0.000000\n0.000000 3.048976 -3.048976\n3.036197 -3.036197 -6.085173\nMn Ni Sn\n3 3 2\ndirect\n0.248580 0.497159 0.254261 Mn\n0.751149 0.502297 0.746554 Mn\n0.623040 0.246081 0.130879 Mn\n0.127824 0.255648 0.616528 Ni\n0.877780 0.755560 0.366660 Ni\n0.371299 0.742599 0.886102 Ni\n0.004210 0.008419 0.987371 Sn\n0.496118 0.992236 0.511646 Sn\n",
"nsites": 8,
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"elements": [
"Mn",
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"Sn"
],
"chemical_system": "Mn-Ni-Sn",
"density": 8.49685822202352,
"density_atomic": 0.07078403304455107,
"volume": 113.0198387391242,
"volume_molar": 8.507767219493836,
"formula_full": "Mn3 Ni3 Sn2",
"formula_reduced": "Mn3Ni3Sn2",
"formula_anonymous": "A2B3C3",
"energy": -53.15828043,
"energy_per_atom": -6.64478505375,
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"energy_uncorrected": -53.15828043,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.993000Z",
"spacegroup": 160
},
{
"id": "mp-1205236",
"created_at": "2022-09-04T14:39:09.287809Z",
"structure_string": "V4 Zn4 Pb4 O20\n1.0\n6.232608 0.000000 0.000000\n0.000000 6.609261 0.000000\n0.000000 0.000000 15.232489\nV Zn Pb O\n4 4 4 20\ndirect\n0.750000 0.312748 0.256835 V\n0.750000 0.812748 0.243165 V\n0.250000 0.687252 0.743165 V\n0.250000 0.187252 0.756835 V\n0.750000 0.479997 0.435743 Zn\n0.750000 0.979997 0.064257 Zn\n0.250000 0.520003 0.564257 Zn\n0.250000 0.020003 0.935743 Zn\n0.750000 0.359785 0.820713 Pb\n0.750000 0.859785 0.679287 Pb\n0.250000 0.640215 0.179287 Pb\n0.250000 0.140215 0.320713 Pb\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.750000 0.200446 0.357269 O\n0.750000 0.700446 0.142731 O\n0.250000 0.799554 0.642731 O\n0.250000 0.299554 0.857269 O\n0.750000 0.093557 0.183236 O\n0.750000 0.593557 0.316764 O\n0.250000 0.906443 0.816764 O\n0.250000 0.406443 0.683236 O\n0.471566 0.373996 0.233376 O\n0.028434 0.873996 0.266624 O\n0.971566 0.626004 0.766624 O\n0.528434 0.126004 0.733376 O\n0.528434 0.626004 0.766624 O\n0.971566 0.126004 0.733376 O\n0.028434 0.373996 0.233376 O\n0.471566 0.873996 0.266624 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"V",
"Zn",
"Pb",
"O"
],
"chemical_system": "O-Pb-V-Zn",
"density": 4.271792623636706,
"density_atomic": 0.050998381079719386,
"volume": 627.4708985365321,
"volume_molar": 11.808493980595857,
"formula_full": "V4 Zn4 Pb4 O20",
"formula_reduced": "VZnPbO5",
"formula_anonymous": "ABCD5",
"energy": -208.7431385,
"energy_per_atom": -6.523223078125,
"energy_above_hull": null,
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"energy_uncorrected": -188.2031385,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.587000Z",
"spacegroup": 62
},
{
"id": "mp-1246010",
"created_at": "2022-09-04T14:39:09.289935Z",
"structure_string": "Li8 Ag4 N4\n1.0\n5.296757 0.000000 0.000000\n0.000000 7.586814 0.000000\n0.000000 0.000000 4.782959\nLi Ag N\n8 4 4\ndirect\n0.126137 0.773875 0.921553 Li\n0.873863 0.226125 0.421553 Li\n0.373863 0.773875 0.421553 Li\n0.626137 0.226125 0.921553 Li\n0.740803 0.956871 0.092646 Li\n0.259197 0.043129 0.592646 Li\n0.759197 0.956871 0.592646 Li\n0.240803 0.043129 0.092646 Li\n0.903415 0.599943 0.414553 Ag\n0.096585 0.400057 0.914553 Ag\n0.596585 0.599943 0.914553 Ag\n0.403415 0.400057 0.414553 Ag\n0.471133 0.858010 0.821248 N\n0.528867 0.141990 0.321248 N\n0.028867 0.858010 0.321248 N\n0.971133 0.141990 0.821248 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Ag",
"N"
],
"chemical_system": "Ag-Li-N",
"density": 4.691425854397009,
"density_atomic": 0.08324417210483,
"volume": 192.20564749987642,
"volume_molar": 7.234309150694988,
"formula_full": "Li8 Ag4 N4",
"formula_reduced": "Li2AgN",
"formula_anonymous": "ABC2",
"energy": -61.65068361,
"energy_per_atom": -3.853167725625,
"energy_above_hull": null,
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"energy_uncorrected": -60.20668361,
"band_gap": 0.0415999999999998,
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"is_magnetic": false,
"total_magnetization": 0.0007648,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.085000Z",
"spacegroup": 29
},
{
"id": "mp-1215508",
"created_at": "2022-09-04T14:39:09.306200Z",
"structure_string": "Zn1 Ga2 Te4\n1.0\n-2.909163 2.909163 5.641078\n2.909163 -2.909163 5.641078\n2.909163 2.909163 -5.641078\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\n0.002699 0.502699 0.500000 Te\n0.751522 0.751522 0.000000 Te\n0.497301 0.997301 0.500000 Te\n0.248478 0.248478 0.000000 Te\n",
"nsites": 7,
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"elements": [
"Zn",
"Ga",
"Te"
],
"chemical_system": "Ga-Te-Zn",
"density": 6.2194473108716695,
"density_atomic": 0.036655557833068314,
"volume": 190.9669478194394,
"volume_molar": 16.42899771823199,
"formula_full": "Zn1 Ga2 Te4",
"formula_reduced": "Zn(GaTe2)2",
"formula_anonymous": "AB2C4",
"energy": -22.19643755,
"energy_per_atom": -3.1709196499999996,
"energy_above_hull": null,
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"energy_uncorrected": -20.50843755,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:29.830000Z",
"spacegroup": 119
},
{
"id": "mp-34656",
"created_at": "2022-09-04T14:39:08.872282Z",
"structure_string": "Cd2 C4 N4\n1.0\n6.482929 0.000000 0.000000\n0.000000 6.482929 0.000000\n0.000000 0.000000 6.430303\nCd C N\n2 4 4\ndirect\n0.000000 0.000000 0.262839 Cd\n0.500000 0.500000 0.762839 Cd\n0.203748 0.796252 0.444733 C\n0.796252 0.203748 0.444733 C\n0.703748 0.703748 0.944733 C\n0.296252 0.296252 0.944733 C\n0.808010 0.808010 0.048847 N\n0.191990 0.191990 0.048847 N\n0.691990 0.308010 0.548847 N\n0.308010 0.691990 0.548847 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"C",
"N"
],
"chemical_system": "C-Cd-N",
"density": 2.0208212999869333,
"density_atomic": 0.03700207096664395,
"volume": 270.2551435300647,
"volume_molar": 16.27514515452053,
"formula_full": "Cd2 C4 N4",
"formula_reduced": "Cd(CN)2",
"formula_anonymous": "AB2C2",
"energy": -70.02244413,
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"updated_at": "2021-11-28T01:34:40.497000Z",
"spacegroup": 102
},
{
"id": "mp-1076172",
"created_at": "2022-09-04T14:39:09.316822Z",
"structure_string": "La28 Sm4 Mn16 Fe16 O80\n1.0\n-0.006804 0.001334 11.075855\n11.855805 0.002749 -0.006997\n-5.920659 15.898421 -5.532324\nLa Sm Mn Fe O\n28 4 16 16 80\ndirect\n0.300012 0.065028 0.110417 La\n0.302127 0.065130 0.609296 La\n0.302376 0.565599 0.609933 La\n0.802226 0.065790 0.609774 La\n0.801483 0.564858 0.108773 La\n0.802409 0.565488 0.609979 La\n0.193016 0.433494 0.389651 La\n0.191606 0.436120 0.892119 La\n0.191531 0.933923 0.388485 La\n0.192460 0.935249 0.890268 La\n0.693060 0.434375 0.389836 La\n0.692186 0.934171 0.389732 La\n0.691635 0.935075 0.890721 La\n0.051786 0.294249 0.110030 La\n0.052267 0.294764 0.609911 La\n0.052256 0.794273 0.609605 La\n0.554111 0.292939 0.109799 La\n0.553003 0.295316 0.611430 La\n0.548738 0.794276 0.110228 La\n0.552578 0.793662 0.609584 La\n0.442850 0.205722 0.389968 La\n0.445452 0.207066 0.890576 La\n0.440967 0.705038 0.388443 La\n0.441296 0.704660 0.890335 La\n0.941519 0.204365 0.388294 La\n0.940378 0.206766 0.890435 La\n0.942017 0.705324 0.388998 La\n0.941341 0.705028 0.890944 La\n0.297633 0.567889 0.108983 Sm\n0.799721 0.065543 0.108317 Sm\n0.691054 0.433440 0.891815 Sm\n0.050652 0.793234 0.109213 Sm\n0.105285 0.094991 0.247693 Mn\n0.110130 0.099177 0.751046 Mn\n0.110043 0.598010 0.248297 Mn\n0.108968 0.596969 0.750466 Mn\n0.610566 0.096252 0.249015 Mn\n0.609618 0.098580 0.750347 Mn\n0.605936 0.596881 0.248097 Mn\n0.610040 0.596936 0.751949 Mn\n0.358697 0.403613 0.248266 Mn\n0.360965 0.402526 0.750911 Mn\n0.355887 0.900769 0.248485 Mn\n0.359581 0.903005 0.750409 Mn\n0.859266 0.401262 0.248988 Mn\n0.857628 0.402890 0.751582 Mn\n0.859600 0.901917 0.247076 Mn\n0.859548 0.902924 0.750817 Mn\n0.005204 0.999280 0.001391 Fe\n0.004914 0.000004 0.499503 Fe\n0.005357 0.501641 0.001411 Fe\n0.005279 0.499731 0.499656 Fe\n0.505567 0.999796 0.000630 Fe\n0.504560 0.999933 0.499685 Fe\n0.505375 0.500621 0.000818 Fe\n0.505310 0.499981 0.499919 Fe\n0.256866 0.252096 0.001593 Fe\n0.254952 0.249462 0.499647 Fe\n0.254188 0.751158 0.000958 Fe\n0.255186 0.749951 0.499795 Fe\n0.756049 0.249200 0.000491 Fe\n0.754963 0.249872 0.499896 Fe\n0.755733 0.750074 0.001128 Fe\n0.754641 0.749873 0.499514 Fe\n0.114729 0.116720 0.477195 O\n0.114917 0.119105 0.978096 O\n0.114994 0.617130 0.477437 O\n0.114294 0.621647 0.981466 O\n0.614815 0.116756 0.477399 O\n0.616514 0.116886 0.978522 O\n0.615343 0.617380 0.478427 O\n0.614748 0.614317 0.975622 O\n0.141130 0.388067 0.025320 O\n0.137559 0.382299 0.521687 O\n0.135208 0.882213 0.026390 O\n0.136854 0.882200 0.520764 O\n0.636523 0.380424 0.019853 O\n0.637109 0.381871 0.521684 O\n0.639183 0.884786 0.024303 O\n0.637119 0.882574 0.521538 O\n0.364879 0.110606 0.477963 O\n0.366761 0.111498 0.978680 O\n0.365516 0.611032 0.478014 O\n0.363551 0.610748 0.979403 O\n0.865310 0.111278 0.478354 O\n0.864896 0.108695 0.979894 O\n0.865477 0.610953 0.477875 O\n0.860542 0.605781 0.974766 O\n0.387834 0.395211 0.026099 O\n0.387308 0.388696 0.520939 O\n0.385131 0.889644 0.021772 O\n0.387506 0.889124 0.521981 O\n0.886228 0.388109 0.020069 O\n0.887554 0.389362 0.521770 O\n0.889351 0.892132 0.028913 O\n0.886625 0.888806 0.520635 O\n0.098661 0.119186 0.139727 O\n0.095227 0.116481 0.639256 O\n0.103595 0.619889 0.139213 O\n0.095442 0.616369 0.639429 O\n0.605697 0.115698 0.139614 O\n0.595624 0.117028 0.639100 O\n0.601035 0.617926 0.139198 O\n0.596208 0.615228 0.640307 O\n0.455603 0.384337 0.359756 O\n0.465744 0.384286 0.860749 O\n0.453002 0.883378 0.360219 O\n0.455606 0.882793 0.861202 O\n0.955865 0.382941 0.360464 O\n0.959341 0.384018 0.861676 O\n0.956102 0.883793 0.359125 O\n0.957296 0.883741 0.861935 O\n0.349148 0.270592 0.139834 O\n0.346566 0.272989 0.639376 O\n0.348454 0.770119 0.139546 O\n0.345336 0.773083 0.639343 O\n0.845334 0.269707 0.138670 O\n0.843648 0.273806 0.639898 O\n0.857313 0.769687 0.139474 O\n0.845758 0.773303 0.639506 O\n0.203859 0.224567 0.359282 O\n0.210159 0.229323 0.861552 O\n0.206397 0.727501 0.360199 O\n0.205678 0.727481 0.861232 O\n0.706472 0.226781 0.360277 O\n0.706868 0.229463 0.861080 O\n0.703533 0.726120 0.359721 O\n0.707046 0.729434 0.861723 O\n0.419177 0.070581 0.249893 O\n0.418438 0.072786 0.750295 O\n0.411779 0.573016 0.244371 O\n0.417505 0.572764 0.750099 O\n0.911566 0.072499 0.244495 O\n0.918296 0.073047 0.750550 O\n0.919369 0.571030 0.249167 O\n0.917272 0.571870 0.750459 O\n0.168068 0.428222 0.249972 O\n0.169499 0.427768 0.750828 O\n0.161690 0.922854 0.244349 O\n0.168014 0.928407 0.750288 O\n0.667850 0.428280 0.249731 O\n0.667650 0.427669 0.755877 O\n0.669032 0.926444 0.249727 O\n0.668025 0.928438 0.750020 O\n",
"nsites": 144,
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"elements": [
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"Sm",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sm",
"density": 5.99916900047493,
"density_atomic": 0.06896752084252561,
"volume": 2087.9393407339808,
"volume_molar": 8.731850422390023,
"formula_full": "La28 Sm4 Mn16 Fe16 O80",
"formula_reduced": "La7SmMn4(FeO5)4",
"formula_anonymous": "AB4C4D7E20",
"energy": -1242.52180371,
"energy_per_atom": -8.628623636875,
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"updated_at": "2021-11-28T01:34:33.686000Z",
"spacegroup": 1
},
{
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{
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}