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{
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"results": [
{
"id": "mp-1198079",
"created_at": "2022-09-04T14:43:58.864982Z",
"structure_string": "V8 P24 Pb32 O112\n1.0\n-0.006076 0.000000 13.480986\n13.710277 0.000000 -0.453989\n0.000000 14.026957 0.000000\nV P Pb O\n8 24 32 112\ndirect\n0.866228 0.450548 0.606978 V\n0.633772 0.549452 0.106978 V\n0.133772 0.549452 0.393022 V\n0.366228 0.450548 0.893022 V\n0.629908 0.058765 0.590911 V\n0.870092 0.941235 0.090911 V\n0.370092 0.941235 0.409089 V\n0.129908 0.058765 0.909089 V\n0.557790 0.848962 0.512758 P\n0.942210 0.151038 0.012758 P\n0.442210 0.151038 0.487242 P\n0.057790 0.848962 0.987242 P\n0.944821 0.655230 0.517712 P\n0.555179 0.344770 0.017712 P\n0.055179 0.344770 0.482288 P\n0.444821 0.655230 0.982288 P\n0.737621 0.254487 0.701929 P\n0.762379 0.745513 0.201929 P\n0.262379 0.745513 0.298071 P\n0.237621 0.254487 0.798071 P\n0.531391 0.025367 0.842486 P\n0.968609 0.974633 0.342486 P\n0.468609 0.974633 0.157514 P\n0.031391 0.025367 0.657514 P\n0.568486 0.536282 0.349593 P\n0.931514 0.463718 0.849593 P\n0.431514 0.463718 0.650407 P\n0.068486 0.536282 0.150407 P\n0.731724 0.749391 0.771205 P\n0.768276 0.250609 0.271205 P\n0.268276 0.250609 0.228795 P\n0.231724 0.749391 0.728795 P\n0.623177 0.355396 0.487144 Pb\n0.876823 0.644604 0.987144 Pb\n0.376823 0.644604 0.512856 Pb\n0.123177 0.355396 0.012856 Pb\n0.839053 0.504886 0.315191 Pb\n0.660947 0.495114 0.815191 Pb\n0.160947 0.495114 0.684809 Pb\n0.339053 0.504886 0.184809 Pb\n0.858974 0.162892 0.491097 Pb\n0.641026 0.837108 0.991097 Pb\n0.141026 0.837108 0.508903 Pb\n0.358974 0.162892 0.008903 Pb\n0.668045 0.636089 0.547182 Pb\n0.831955 0.363911 0.047182 Pb\n0.331955 0.363911 0.452818 Pb\n0.168045 0.636089 0.952818 Pb\n0.833426 0.868521 0.545755 Pb\n0.666574 0.131479 0.045755 Pb\n0.166574 0.131479 0.454245 Pb\n0.333426 0.868521 0.954245 Pb\n0.985632 0.254686 0.751501 Pb\n0.514368 0.745314 0.251501 Pb\n0.014368 0.745314 0.248499 Pb\n0.485632 0.254686 0.748499 Pb\n0.772296 0.011261 0.790542 Pb\n0.727704 0.988739 0.290542 Pb\n0.227704 0.988739 0.209458 Pb\n0.272296 0.011261 0.709458 Pb\n0.491676 0.778373 0.750251 Pb\n0.008324 0.221627 0.250251 Pb\n0.508324 0.221627 0.249749 Pb\n0.991676 0.778373 0.749749 Pb\n0.837144 0.684621 0.497620 O\n0.662856 0.315379 0.997620 O\n0.162856 0.315379 0.502380 O\n0.337144 0.684621 0.002380 O\n0.664636 0.814151 0.496213 O\n0.835364 0.185849 0.996213 O\n0.335364 0.185849 0.503787 O\n0.164636 0.814151 0.003787 O\n0.497562 0.764644 0.562204 O\n0.002438 0.235356 0.062204 O\n0.502438 0.235356 0.437796 O\n0.997562 0.764644 0.937796 O\n0.510909 0.879572 0.416318 O\n0.989091 0.120428 0.916318 O\n0.489091 0.120428 0.583682 O\n0.010909 0.879572 0.083682 O\n0.792988 0.185136 0.768081 O\n0.707012 0.814864 0.268081 O\n0.207012 0.814864 0.231919 O\n0.292988 0.185136 0.731919 O\n0.999279 0.745445 0.567359 O\n0.500721 0.254555 0.067359 O\n0.000721 0.254555 0.432641 O\n0.499279 0.745445 0.932641 O\n0.672987 0.196912 0.625270 O\n0.827013 0.803088 0.125270 O\n0.327013 0.803088 0.374730 O\n0.172987 0.196912 0.874730 O\n0.559447 0.934451 0.587675 O\n0.940553 0.065549 0.087675 O\n0.440553 0.065549 0.412325 O\n0.059447 0.934451 0.912325 O\n0.995266 0.629452 0.422026 O\n0.504734 0.370548 0.922026 O\n0.004734 0.370548 0.577974 O\n0.495266 0.629452 0.077974 O\n0.835379 0.437621 0.491669 O\n0.664621 0.562379 0.991669 O\n0.164621 0.562379 0.508331 O\n0.335379 0.437621 0.008331 O\n0.553678 0.556119 0.241288 O\n0.946322 0.443881 0.741288 O\n0.446322 0.443881 0.758712 O\n0.053678 0.556119 0.258712 O\n0.598513 0.055096 0.755649 O\n0.901487 0.944904 0.255649 O\n0.401487 0.944904 0.244351 O\n0.098513 0.055096 0.744351 O\n0.529459 0.627984 0.401940 O\n0.970541 0.372016 0.901940 O\n0.470541 0.372016 0.598060 O\n0.029459 0.627984 0.098060 O\n0.679294 0.527266 0.379515 O\n0.820706 0.472734 0.879515 O\n0.320706 0.472734 0.620485 O\n0.179294 0.527266 0.120485 O\n0.654312 0.071858 0.476865 O\n0.845688 0.928142 0.976865 O\n0.345688 0.928142 0.523135 O\n0.154312 0.071858 0.023135 O\n0.763309 0.500034 0.655464 O\n0.736691 0.499966 0.155464 O\n0.236691 0.499966 0.344536 O\n0.263309 0.500034 0.844536 O\n0.667411 0.836139 0.806258 O\n0.832589 0.163861 0.306258 O\n0.332589 0.163861 0.193742 O\n0.167411 0.836139 0.693742 O\n0.948526 0.570148 0.591993 O\n0.551474 0.429852 0.091993 O\n0.051474 0.429852 0.408007 O\n0.448526 0.570148 0.908007 O\n0.822141 0.312104 0.645623 O\n0.677859 0.687896 0.145623 O\n0.177859 0.687896 0.354377 O\n0.322141 0.312104 0.854377 O\n0.666563 0.322319 0.753397 O\n0.833437 0.677681 0.253397 O\n0.333437 0.677681 0.246603 O\n0.166563 0.322319 0.746603 O\n0.478452 0.117679 0.877818 O\n0.021548 0.882321 0.377818 O\n0.521548 0.882321 0.122182 O\n0.978452 0.117679 0.622182 O\n0.454332 0.943178 0.814607 O\n0.045668 0.056822 0.314607 O\n0.545668 0.056822 0.185393 O\n0.954332 0.943178 0.685393 O\n0.743990 0.010665 0.627850 O\n0.756010 0.989335 0.127850 O\n0.256010 0.989335 0.372150 O\n0.243990 0.010665 0.872150 O\n0.512573 0.440901 0.381413 O\n0.987427 0.559099 0.881413 O\n0.487427 0.559099 0.618587 O\n0.012573 0.440901 0.118587 O\n0.601354 0.989995 0.923836 O\n0.898646 0.010005 0.423836 O\n0.398646 0.010005 0.076164 O\n0.101354 0.989995 0.576164 O\n0.657262 0.671765 0.727250 O\n0.842738 0.328235 0.227250 O\n0.342738 0.328235 0.272750 O\n0.157262 0.671765 0.772750 O\n0.806985 0.787537 0.694631 O\n0.693015 0.212463 0.194631 O\n0.193015 0.212463 0.305369 O\n0.306985 0.787537 0.805369 O\n0.790488 0.707603 0.854546 O\n0.709512 0.292397 0.354546 O\n0.209512 0.292397 0.145454 O\n0.290488 0.707603 0.645454 O\n",
"nsites": 176,
"nelements": 4,
"elements": [
"V",
"P",
"Pb",
"O"
],
"chemical_system": "O-P-Pb-V",
"density": 6.131728971781926,
"density_atomic": 0.06788718439762086,
"volume": 2592.536449429887,
"volume_molar": 8.870806490850796,
"formula_full": "V8 P24 Pb32 O112",
"formula_reduced": "VP3(Pb2O7)2",
"formula_anonymous": "AB3C4D14",
"energy": -1288.4669475300002,
"energy_per_atom": -7.320834929147728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1197.92294753,
"band_gap": 2.2266,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.761000Z",
"spacegroup": 14
},
{
"id": "mp-1196333",
"created_at": "2022-09-04T14:43:58.867058Z",
"structure_string": "Cu2 H56 C20 N12 Cl8\n1.0\n0.000000 -8.715877 0.000000\n-9.994584 -4.357938 0.000000\n-0.612668 -4.357938 -12.931279\nCu H C N Cl\n2 56 20 12 8\ndirect\n0.219107 0.250000 0.750000 Cu\n0.780893 0.750000 0.250000 Cu\n0.812785 0.197980 0.929993 H\n0.940758 0.302020 0.570007 H\n0.187215 0.802020 0.070007 H\n0.059242 0.697980 0.429993 H\n0.384472 0.311748 0.126157 H\n0.822377 0.188252 0.373843 H\n0.615528 0.688252 0.873843 H\n0.177623 0.811748 0.626157 H\n0.929446 0.193578 0.017659 H\n0.140682 0.306422 0.482341 H\n0.070554 0.806422 0.982341 H\n0.859318 0.693578 0.517659 H\n0.316231 0.370585 0.291794 H\n0.978610 0.129415 0.208206 H\n0.683769 0.629415 0.708206 H\n0.021390 0.870585 0.791794 H\n0.534434 0.248048 0.276746 H\n0.059227 0.251952 0.223254 H\n0.465566 0.751952 0.723254 H\n0.940773 0.748048 0.776746 H\n0.311597 0.613835 0.241899 H\n0.167331 0.886165 0.258101 H\n0.688403 0.386165 0.758101 H\n0.832669 0.113835 0.741899 H\n0.776653 0.503327 0.093269 H\n0.373249 0.996673 0.406731 H\n0.223347 0.496673 0.906731 H\n0.626751 0.003327 0.593269 H\n0.506784 0.594610 0.272026 H\n0.373420 0.905390 0.227974 H\n0.493216 0.405390 0.727974 H\n0.626580 0.094610 0.772026 H\n0.514484 0.139369 0.152829 H\n0.806682 0.360631 0.347171 H\n0.485516 0.860631 0.847171 H\n0.193318 0.639369 0.652829 H\n0.505922 0.198636 0.023964 H\n0.728521 0.301364 0.476036 H\n0.494078 0.801364 0.976036 H\n0.271479 0.698636 0.523964 H\n0.456017 0.387361 0.355755 H\n0.199133 0.112639 0.144245 H\n0.543983 0.612639 0.644245 H\n0.800867 0.887361 0.855755 H\n0.828506 0.073524 0.034315 H\n0.936345 0.426476 0.465685 H\n0.171494 0.926476 0.965685 H\n0.063655 0.573524 0.534315 H\n0.827300 0.417682 0.983381 H\n0.228363 0.082318 0.516619 H\n0.172700 0.582318 0.016619 H\n0.771637 0.917682 0.483381 H\n0.493786 0.631683 0.141536 H\n0.267005 0.868317 0.358464 H\n0.506214 0.368317 0.858464 H\n0.732995 0.131683 0.641536 H\n0.643100 0.379236 0.111396 C\n0.133732 0.120764 0.388604 C\n0.356900 0.620764 0.888604 C\n0.866268 0.879236 0.611396 C\n0.452122 0.354397 0.285135 C\n0.091654 0.145603 0.214865 C\n0.547878 0.645603 0.714865 C\n0.908346 0.854397 0.785135 C\n0.454666 0.577353 0.214171 C\n0.246189 0.922647 0.285829 C\n0.545334 0.422647 0.785829 C\n0.753811 0.077353 0.714171 C\n0.816797 0.177637 0.011072 C\n0.005506 0.322363 0.488928 C\n0.183203 0.822363 0.988928 C\n0.994494 0.677637 0.511072 C\n0.505098 0.226599 0.097860 C\n0.829557 0.273401 0.402140 C\n0.494902 0.773401 0.902140 C\n0.170443 0.726599 0.597860 C\n0.517947 0.434651 0.197169 N\n0.149768 0.065349 0.302831 N\n0.482053 0.565349 0.802831 N\n0.850232 0.934651 0.697169 N\n0.754313 0.439752 0.057873 N\n0.251938 0.060248 0.442127 N\n0.245687 0.560248 0.942127 N\n0.748062 0.939752 0.557873 N\n0.655982 0.264214 0.079433 N\n0.999629 0.235786 0.420567 N\n0.344018 0.735786 0.920567 N\n0.000371 0.764214 0.579433 N\n0.994450 0.449401 0.801746 Cl\n0.245597 0.050599 0.698254 Cl\n0.005550 0.550599 0.198254 Cl\n0.754403 0.949401 0.301746 Cl\n0.363972 0.315774 0.594751 Cl\n0.274497 0.184226 0.905249 Cl\n0.636028 0.684226 0.405249 Cl\n0.725503 0.815774 0.094751 Cl\n",
"nsites": 98,
"nelements": 5,
"elements": [
"Cu",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-N",
"density": 1.2905226986327407,
"density_atomic": 0.08699790180967622,
"volume": 1126.4639486868646,
"volume_molar": 6.922167816385424,
"formula_full": "Cu2 H56 C20 N12 Cl8",
"formula_reduced": "CuH28C10(N3Cl2)2",
"formula_anonymous": "AB4C6D10E28",
"energy": -529.84633655,
"energy_per_atom": -5.406595270918368,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -520.60233655,
"band_gap": 0.735,
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"is_magnetic": true,
"total_magnetization": 2.0895497,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.528000Z",
"spacegroup": 15
},
{
"id": "mp-560459",
"created_at": "2022-09-04T14:43:58.913878Z",
"structure_string": "Rb6 Al4 P6 O24\n1.0\n4.389092 -8.687301 0.000000\n4.389092 8.687301 0.000000\n0.000000 0.000000 8.956704\nRb Al P O\n6 4 6 24\ndirect\n0.161748 0.932357 0.473543 Rb\n0.067643 0.838252 0.973543 Rb\n0.357352 0.357352 0.178227 Rb\n0.932357 0.161748 0.473543 Rb\n0.838252 0.067643 0.973543 Rb\n0.642648 0.642648 0.678227 Rb\n0.179380 0.514171 0.819025 Al\n0.485829 0.820620 0.319025 Al\n0.820620 0.485829 0.319025 Al\n0.514171 0.179380 0.819025 Al\n0.466085 0.875783 0.659148 P\n0.765805 0.765805 0.252968 P\n0.234195 0.234195 0.752968 P\n0.533915 0.124217 0.159148 P\n0.875783 0.466085 0.659148 P\n0.124217 0.533915 0.159148 P\n0.632828 0.774727 0.349715 O\n0.651774 0.956223 0.688142 O\n0.305636 0.648803 0.229388 O\n0.147733 0.580806 0.989665 O\n0.593359 0.016139 0.220238 O\n0.016139 0.593359 0.220238 O\n0.367172 0.225273 0.849715 O\n0.304881 0.304881 0.597863 O\n0.225273 0.367172 0.849715 O\n0.774727 0.632828 0.349715 O\n0.852267 0.419194 0.489665 O\n0.694364 0.351197 0.729388 O\n0.043777 0.348226 0.188142 O\n0.060593 0.060593 0.756333 O\n0.648803 0.305636 0.229388 O\n0.695119 0.695119 0.097863 O\n0.406641 0.983861 0.720238 O\n0.939407 0.939407 0.256333 O\n0.983861 0.406641 0.720238 O\n0.580806 0.147733 0.989665 O\n0.419194 0.852267 0.489665 O\n0.956223 0.651774 0.688142 O\n0.348226 0.043777 0.188142 O\n0.351197 0.694364 0.729388 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Rb",
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P-Rb",
"density": 2.894429823484441,
"density_atomic": 0.05856285220968196,
"volume": 683.0268419437905,
"volume_molar": 10.283209462609445,
"formula_full": "Rb6 Al4 P6 O24",
"formula_reduced": "Rb3Al2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -289.41515658,
"energy_per_atom": -7.235378914499999,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -272.92715658,
"band_gap": 4.3548,
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"is_magnetic": false,
"total_magnetization": 1.19e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.797000Z",
"spacegroup": 36
},
{
"id": "mp-1190915",
"created_at": "2022-09-04T14:43:58.760696Z",
"structure_string": "Tc6 Cl18\n1.0\n7.574363 -5.239869 0.000000\n7.574363 5.239869 0.000000\n3.949474 0.000000 8.320388\nTc Cl\n6 18\ndirect\n0.380071 0.147315 0.147315 Tc\n0.147315 0.380071 0.147315 Tc\n0.147315 0.147315 0.380071 Tc\n0.619929 0.852685 0.852685 Tc\n0.852685 0.619929 0.852685 Tc\n0.852685 0.852685 0.619929 Tc\n0.376117 0.919005 0.376117 Cl\n0.376117 0.376117 0.919005 Cl\n0.919005 0.376117 0.376117 Cl\n0.623883 0.080995 0.623883 Cl\n0.623883 0.623883 0.080995 Cl\n0.080995 0.623883 0.623883 Cl\n0.326218 0.006756 0.006756 Cl\n0.006756 0.326218 0.006756 Cl\n0.006756 0.006756 0.326218 Cl\n0.673782 0.993244 0.993244 Cl\n0.993244 0.673782 0.993244 Cl\n0.993244 0.993244 0.673782 Cl\n0.534583 0.228881 0.228881 Cl\n0.228881 0.534583 0.228881 Cl\n0.228881 0.228881 0.534583 Cl\n0.465417 0.771119 0.771119 Cl\n0.771119 0.465417 0.771119 Cl\n0.771119 0.771119 0.465417 Cl\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Tc",
"Cl"
],
"chemical_system": "Cl-Tc",
"density": 3.082861384114912,
"density_atomic": 0.03633884527742697,
"volume": 660.4502651851836,
"volume_molar": 16.572185258018763,
"formula_full": "Tc6 Cl18",
"formula_reduced": "TcCl3",
"formula_anonymous": "AB3",
"energy": -123.48010121,
"energy_per_atom": -5.145004217083334,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -112.42810121,
"band_gap": 0.6643000000000001,
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"is_magnetic": false,
"total_magnetization": 0.0009154,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.288000Z",
"spacegroup": 166
},
{
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"structure_string": "Li10 Sc4 Fe6 Si20 O60\n1.0\n22.263868 4.936050 0.000000\n-22.263868 4.936050 0.000000\n0.000000 1.892247 5.037513\nLi Sc Fe Si O\n10 4 6 20 60\ndirect\n0.350473 0.649527 0.000000 Li\n0.450715 0.549285 0.500000 Li\n0.250336 0.749664 0.500000 Li\n0.050796 0.949204 0.500000 Li\n0.149933 0.850067 0.000000 Li\n0.850516 0.149484 0.500000 Li\n0.750306 0.249694 0.000000 Li\n0.550827 0.449173 0.000000 Li\n0.950570 0.049430 0.000000 Li\n0.649321 0.350679 0.500000 Li\n0.179075 0.820925 0.500000 Sc\n0.379562 0.620438 0.500000 Sc\n0.779433 0.220567 0.500000 Sc\n0.979816 0.020184 0.500000 Sc\n0.421634 0.578366 0.000000 Fe\n0.221282 0.778718 0.000000 Fe\n0.021500 0.978500 0.000000 Fe\n0.620763 0.379237 0.000000 Fe\n0.821403 0.178597 0.000000 Fe\n0.579192 0.420808 0.500000 Fe\n0.684631 0.719208 0.023278 Si\n0.714555 0.879300 0.479385 Si\n0.520643 0.885679 0.520754 Si\n0.679825 0.915366 0.975325 Si\n0.484465 0.920228 0.024821 Si\n0.079772 0.515535 0.975179 Si\n0.280792 0.315369 0.976722 Si\n0.877581 0.713783 0.981343 Si\n0.884261 0.520424 0.024067 Si\n0.084634 0.320175 0.024675 Si\n0.114321 0.479357 0.479246 Si\n0.911450 0.677516 0.481614 Si\n0.920616 0.485997 0.520060 Si\n0.719971 0.683392 0.519188 Si\n0.120700 0.285445 0.520615 Si\n0.514003 0.079384 0.479940 Si\n0.322484 0.088550 0.518386 Si\n0.479576 0.115739 0.975933 Si\n0.286217 0.122419 0.018657 Si\n0.316608 0.280029 0.480812 Si\n0.756433 0.955778 0.691238 O\n0.820899 0.920115 0.410326 O\n0.749798 0.951441 0.196696 O\n0.864368 0.897449 0.911315 O\n0.448352 0.850250 0.803417 O\n0.648878 0.648868 0.803270 O\n0.480135 0.779598 0.589857 O\n0.283157 0.983339 0.583208 O\n0.535597 0.700007 0.603998 O\n0.334958 0.900200 0.604600 O\n0.444111 0.843588 0.308720 O\n0.377324 0.879015 0.089406 O\n0.577931 0.678590 0.086792 O\n0.301440 0.935878 0.088115 O\n0.502054 0.735482 0.088153 O\n0.351132 0.351122 0.196730 O\n0.264518 0.497946 0.911847 O\n0.064122 0.698560 0.911885 O\n0.919005 0.821015 0.913369 O\n0.120985 0.622676 0.910594 O\n0.321410 0.422069 0.913208 O\n0.952045 0.752397 0.696126 O\n0.156412 0.555889 0.691280 O\n0.099800 0.665042 0.395400 O\n0.899225 0.862840 0.396343 O\n0.299993 0.464403 0.396002 O\n0.220402 0.519865 0.410143 O\n0.016661 0.716843 0.416792 O\n0.951198 0.753369 0.197270 O\n0.149750 0.551648 0.196583 O\n0.044222 0.243567 0.308762 O\n0.844123 0.444086 0.308161 O\n0.977623 0.279117 0.089100 O\n0.777044 0.479215 0.086675 O\n0.699321 0.533502 0.100489 O\n0.102551 0.135632 0.088685 O\n0.901882 0.335650 0.087953 O\n0.848397 0.450295 0.803611 O\n0.048559 0.250202 0.803304 O\n0.079885 0.179101 0.589674 O\n0.880412 0.380142 0.588386 O\n0.678240 0.576088 0.587630 O\n0.731475 0.498696 0.601759 O\n0.935387 0.300135 0.604289 O\n0.643809 0.642551 0.308242 O\n0.501304 0.268525 0.398241 O\n0.699865 0.064613 0.395711 O\n0.423912 0.321760 0.412370 O\n0.619858 0.119588 0.411614 O\n0.549705 0.151603 0.196389 O\n0.466498 0.300679 0.899511 O\n0.664350 0.098118 0.912047 O\n0.720883 0.022377 0.910900 O\n0.520785 0.222956 0.913325 O\n0.357449 0.356191 0.691758 O\n0.555914 0.155877 0.691839 O\n0.137160 0.100775 0.603657 O\n0.247603 0.047955 0.303874 O\n0.178985 0.080995 0.086631 O\n0.246631 0.048802 0.802730 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
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"Sc",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Sc-Si",
"density": 3.1584682140433453,
"density_atomic": 0.09031786351384863,
"volume": 1107.2006811218114,
"volume_molar": 6.667718351283422,
"formula_full": "Li10 Sc4 Fe6 Si20 O60",
"formula_reduced": "Li5Sc2Fe3(SiO3)10",
"formula_anonymous": "A2B3C5D10E30",
"energy": -799.67471869,
"energy_per_atom": -7.9967471868999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -744.91871869,
"band_gap": 2.7961000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0113239,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.787000Z",
"spacegroup": 5
},
{
"id": "mp-569783",
"created_at": "2022-09-04T14:43:58.788428Z",
"structure_string": "Er3 Fe9\n1.0\n4.821411 -0.013857 7.073251\n2.171204 4.304888 7.073251\n-0.022581 -0.013857 8.560161\nEr Fe\n3 9\ndirect\n0.141943 0.141943 0.141943 Er\n0.000000 0.000000 0.000000 Er\n0.858057 0.858057 0.858057 Er\n0.418132 0.418132 0.918004 Fe\n0.918004 0.418132 0.418132 Fe\n0.581868 0.081996 0.581868 Fe\n0.581868 0.581868 0.081996 Fe\n0.418132 0.918004 0.418132 Fe\n0.081996 0.581868 0.581868 Fe\n0.332810 0.332810 0.332810 Fe\n0.667190 0.667190 0.667190 Fe\n0.500000 0.500000 0.500000 Fe\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Er",
"Fe"
],
"chemical_system": "Er-Fe",
"density": 9.323725220001466,
"density_atomic": 0.06708457822041568,
"volume": 178.87866806842456,
"volume_molar": 8.976937650578083,
"formula_full": "Er3 Fe9",
"formula_reduced": "ErFe3",
"formula_anonymous": "AB3",
"energy": -91.1249651,
"energy_per_atom": -7.593747091666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -91.1249651,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 16.3321712,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.465000Z",
"spacegroup": 166
}
]
}