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{
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"results": [
{
"id": "mp-771391",
"created_at": "2022-09-04T14:39:17.430329Z",
"structure_string": "Mn5 Sb3 O16\n1.0\n6.126158 0.045062 0.056353\n-3.024058 5.238312 0.000373\n0.086037 0.050392 9.106460\nMn Sb O\n5 3 16\ndirect\n0.343513 0.671767 0.494763 Mn\n0.660401 0.830228 0.211915 Mn\n0.683101 0.341470 0.984952 Mn\n0.832135 0.666774 0.708776 Mn\n0.832110 0.165366 0.708784 Mn\n0.159531 0.826324 0.209747 Sb\n0.159571 0.333261 0.209759 Sb\n0.336517 0.168243 0.710549 Sb\n0.173356 0.834049 0.605324 O\n0.028106 0.514054 0.339876 O\n0.309378 0.654718 0.086631 O\n0.014915 0.007477 0.324473 O\n0.994450 0.997221 0.813112 O\n0.173370 0.339369 0.605354 O\n0.466988 0.946873 0.337431 O\n0.466999 0.520137 0.337442 O\n0.337279 0.168657 0.098344 O\n0.678913 0.839477 0.607822 O\n0.529520 0.480741 0.839653 O\n0.529488 0.048665 0.839575 O\n0.672644 0.336344 0.599373 O\n0.835698 0.672133 0.103490 O\n0.946301 0.473141 0.835111 O\n0.835716 0.163713 0.103463 O\n",
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"elements": [
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"O"
],
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"density": 5.070129609702089,
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"volume": 293.4397608102313,
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"formula_full": "Mn5 Sb3 O16",
"formula_reduced": "Mn5Sb3O16",
"formula_anonymous": "A3B5C16",
"energy": -180.67453107,
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"spacegroup": 8
},
{
"id": "mp-771053",
"created_at": "2022-09-04T14:46:14.482164Z",
"structure_string": "Mn10 Cr6 O32\n1.0\n4.128393 -4.122437 -0.000074\n-4.130789 -0.002482 -4.134804\n12.389072 12.371095 -8.258917\nMn Cr O\n10 6 32\ndirect\n0.124967 0.749948 0.375011 Mn\n0.374907 0.249907 0.124952 Mn\n0.500085 0.000193 0.000013 Mn\n0.249934 0.500174 0.249748 Mn\n0.875065 0.250027 0.124973 Mn\n0.999943 0.999596 0.500256 Mn\n0.374206 0.248953 0.624918 Mn\n0.125803 0.751131 0.875081 Mn\n0.874817 0.249045 0.624943 Mn\n0.625254 0.751114 0.875081 Mn\n0.374927 0.750177 0.124931 Cr\n0.625003 0.749898 0.375013 Cr\n0.125013 0.250020 0.375054 Cr\n0.874960 0.749603 0.624818 Cr\n0.749947 0.499925 0.750007 Cr\n0.625202 0.250293 0.875243 Cr\n0.229507 0.899123 0.066186 O\n0.669503 0.899280 0.066080 O\n0.191139 0.381805 0.073909 O\n0.080069 0.600684 0.183669 O\n0.520386 0.600915 0.183672 O\n0.080853 0.162558 0.183620 O\n0.668679 0.337003 0.066202 O\n0.416271 0.835480 0.315707 O\n0.169218 0.898470 0.566298 O\n0.417168 0.398091 0.315856 O\n0.558894 0.118231 0.176041 O\n0.308478 0.618437 0.425836 O\n0.941501 0.881558 0.324232 O\n0.833664 0.664312 0.434284 O\n0.019451 0.599220 0.683439 O\n0.270343 0.100376 0.433792 O\n0.979644 0.399461 0.316275 O\n0.729491 0.898347 0.566283 O\n0.168958 0.337052 0.566166 O\n0.059003 0.118532 0.676202 O\n0.579944 0.599206 0.683527 O\n0.690986 0.381484 0.574067 O\n0.441161 0.881837 0.823833 O\n0.832713 0.101738 0.434209 O\n0.331430 0.663383 0.933949 O\n0.580271 0.160943 0.682832 O\n0.480546 0.400798 0.816549 O\n0.919836 0.839231 0.817210 O\n0.808870 0.618217 0.925868 O\n0.920308 0.400984 0.816456 O\n0.331205 0.101520 0.933900 O\n0.770475 0.101720 0.933804 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Mn-O",
"density": 4.049997295605611,
"density_atomic": 0.08524511156587387,
"volume": 563.0821418176877,
"volume_molar": 7.064499828059161,
"formula_full": "Mn10 Cr6 O32",
"formula_reduced": "Mn5Cr3O16",
"formula_anonymous": "A3B5C16",
"energy": -394.33792703000006,
"energy_per_atom": -8.215373479791667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.67992703,
"band_gap": 0.5175000000000001,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.888000Z",
"spacegroup": 1
},
{
"id": "mp-771370",
"created_at": "2022-09-04T14:44:07.994036Z",
"structure_string": "Fe3 Co5 O16\n1.0\n5.735780 0.015592 -0.079754\n-2.854429 4.949696 0.000340\n-0.130123 -0.074451 8.552344\nFe Co O\n3 5 16\ndirect\n0.668567 0.834288 0.209845 Fe\n0.835879 0.667815 0.709176 Fe\n0.835867 0.168086 0.709112 Fe\n0.166991 0.832084 0.206784 Co\n0.336348 0.668107 0.486187 Co\n0.167146 0.334996 0.206751 Co\n0.338260 0.169054 0.704041 Co\n0.661069 0.330574 0.987521 Co\n0.180507 0.835790 0.597189 O\n0.046910 0.523535 0.334291 O\n0.327584 0.663711 0.097936 O\n0.009268 0.004749 0.317701 O\n0.016185 0.008448 0.815757 O\n0.180352 0.344680 0.597167 O\n0.469588 0.953946 0.343810 O\n0.469489 0.515421 0.343861 O\n0.331654 0.165911 0.108405 O\n0.659600 0.829702 0.596404 O\n0.507785 0.463232 0.846576 O\n0.507603 0.043953 0.846524 O\n0.658544 0.328869 0.595816 O\n0.836193 0.664575 0.100079 O\n0.952506 0.476440 0.854777 O\n0.836103 0.172232 0.100011 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Fe-O",
"density": 4.905401751668748,
"density_atomic": 0.0987180438131277,
"volume": 243.11664892217442,
"volume_molar": 6.100344503786819,
"formula_full": "Fe3 Co5 O16",
"formula_reduced": "Fe3Co5O16",
"formula_anonymous": "A3B5C16",
"energy": -165.40551582999998,
"energy_per_atom": -6.891896492916666,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -139.45551583,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.777000Z",
"spacegroup": 8
},
{
"id": "mp-776100",
"created_at": "2022-09-04T14:47:14.980019Z",
"structure_string": "Ti5 Mn3 O16\n1.0\n2.935265 5.071194 0.000000\n-2.935265 5.071194 0.000000\n0.000000 0.109551 9.059539\nTi Mn O\n5 3 16\ndirect\n0.836758 0.836758 0.285568 Ti\n0.666800 0.172091 0.786191 Ti\n0.330255 0.330255 0.504967 Ti\n0.172091 0.666800 0.786191 Ti\n0.666718 0.666718 0.007382 Ti\n0.171176 0.171176 0.788638 Mn\n0.831964 0.339988 0.288864 Mn\n0.339988 0.831964 0.288864 Mn\n0.661095 0.168068 0.399478 O\n0.478221 0.478221 0.660917 O\n0.330409 0.330409 0.899856 O\n0.003662 0.003662 0.685170 O\n0.004542 0.004542 0.185574 O\n0.168068 0.661095 0.399478 O\n0.472327 0.044269 0.663791 O\n0.044269 0.472327 0.663791 O\n0.828807 0.828807 0.900328 O\n0.166993 0.166993 0.397251 O\n0.955483 0.517882 0.163477 O\n0.517882 0.955483 0.163477 O\n0.662484 0.662484 0.397897 O\n0.830373 0.338022 0.899212 O\n0.521829 0.521829 0.168722 O\n0.338022 0.830373 0.899212 O\n",
"nsites": 24,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-O-Ti",
"density": 4.064350980845129,
"density_atomic": 0.08898516419193774,
"volume": 269.70788016115677,
"volume_molar": 6.767578410048738,
"formula_full": "Ti5 Mn3 O16",
"formula_reduced": "Ti5Mn3O16",
"formula_anonymous": "A3B5C16",
"energy": -212.63934387,
"energy_per_atom": -8.85997266125,
"energy_above_hull": null,
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"band_gap": 0.9875000000000004,
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"updated_at": "2021-11-28T01:38:05.177000Z",
"spacegroup": 8
},
{
"id": "mp-698206",
"created_at": "2022-09-04T14:45:56.279144Z",
"structure_string": "Ba10 Re6 O32\n1.0\n5.539309 -9.594365 0.000000\n5.539309 9.594365 0.000000\n0.000000 0.000000 7.963789\nBa Re O\n10 6 32\ndirect\n0.666667 0.333333 0.502939 Ba\n0.333333 0.666667 0.502939 Ba\n0.333333 0.666667 0.002939 Ba\n0.666667 0.333333 0.002939 Ba\n0.260238 0.260238 0.239571 Ba\n0.739762 0.000000 0.239571 Ba\n0.000000 0.739762 0.239571 Ba\n0.739762 0.739762 0.739571 Ba\n0.260238 0.000000 0.739571 Ba\n0.000000 0.260238 0.739571 Ba\n0.390017 0.390017 0.794903 Re\n0.609983 0.000000 0.794903 Re\n0.000000 0.609983 0.794903 Re\n0.609983 0.609983 0.294903 Re\n0.390017 0.000000 0.294903 Re\n0.000000 0.390017 0.294903 Re\n0.000000 0.000000 0.179350 O\n0.000000 0.000000 0.679350 O\n0.296944 0.296944 0.615679 O\n0.703056 0.000000 0.615679 O\n0.000000 0.703056 0.615679 O\n0.703056 0.703056 0.115679 O\n0.296944 0.000000 0.115679 O\n0.000000 0.296944 0.115679 O\n0.576904 0.446243 0.759131 O\n0.553757 0.130661 0.759131 O\n0.869339 0.423096 0.759131 O\n0.446243 0.576904 0.759131 O\n0.130661 0.553757 0.759131 O\n0.423096 0.869339 0.759131 O\n0.423096 0.553757 0.259131 O\n0.446243 0.869339 0.259131 O\n0.130661 0.576904 0.259131 O\n0.553757 0.423096 0.259131 O\n0.869339 0.446243 0.259131 O\n0.576904 0.130661 0.259131 O\n0.385805 0.254440 0.935425 O\n0.745560 0.131365 0.935425 O\n0.868635 0.614195 0.935425 O\n0.254440 0.385805 0.935425 O\n0.131365 0.745560 0.935425 O\n0.614195 0.868635 0.935425 O\n0.614195 0.745560 0.435425 O\n0.254440 0.868635 0.435425 O\n0.131365 0.385805 0.435425 O\n0.745560 0.614195 0.435425 O\n0.868635 0.254440 0.435425 O\n0.385805 0.131365 0.435425 O\n",
"nsites": 48,
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"elements": [
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"Re",
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],
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"density": 5.8899214512579,
"density_atomic": 0.0567047797996271,
"volume": 846.4894876518973,
"volume_molar": 10.620164263541682,
"formula_full": "Ba10 Re6 O32",
"formula_reduced": "Ba5Re3O16",
"formula_anonymous": "A3B5C16",
"energy": -381.11545385,
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"updated_at": "2021-11-28T01:37:14.262000Z",
"spacegroup": 185
},
{
"id": "mp-771044",
"created_at": "2022-09-04T14:42:38.342993Z",
"structure_string": "Mn5 Te3 O16\n1.0\n-6.080446 0.000000 0.000000\n2.945327 5.430391 0.000000\n-0.127959 -0.421159 -9.372353\nMn Te O\n5 3 16\ndirect\n0.324007 0.642674 0.492642 Mn\n0.165208 0.339245 0.793253 Mn\n0.650701 0.303556 0.020865 Mn\n0.336632 0.164499 0.290072 Mn\n0.837910 0.167541 0.286322 Mn\n0.165575 0.837221 0.789875 Te\n0.660461 0.835396 0.789455 Te\n0.842175 0.668004 0.284489 Te\n0.152378 0.826376 0.392003 O\n0.480171 0.968246 0.670821 O\n0.348693 0.708108 0.909473 O\n0.982302 0.977419 0.680041 O\n0.983740 0.974152 0.180368 O\n0.669817 0.828477 0.386751 O\n0.045772 0.549007 0.671399 O\n0.503984 0.545932 0.671570 O\n0.840319 0.690814 0.898780 O\n0.155344 0.309564 0.387262 O\n0.543014 0.483983 0.154408 O\n0.964293 0.477210 0.162402 O\n0.692458 0.367473 0.396528 O\n0.311040 0.139833 0.900299 O\n0.533361 0.051902 0.176779 O\n0.810443 0.143370 0.898424 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.901548040889698,
"density_atomic": 0.07755254733554719,
"volume": 309.46759100199534,
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"formula_full": "Mn5 Te3 O16",
"formula_reduced": "Mn5Te3O16",
"formula_anonymous": "A3B5C16",
"energy": -173.59112306,
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"updated_at": "2021-11-28T01:35:53.226000Z",
"spacegroup": 1
},
{
"id": "mp-777918",
"created_at": "2022-09-04T14:42:08.995004Z",
"structure_string": "Cr3 Sb5 O16\n1.0\n3.082351 5.324151 0.000000\n-3.082351 5.324151 0.000000\n0.000000 0.029853 9.904561\nCr Sb O\n3 5 16\ndirect\n0.342700 0.831485 0.804059 Cr\n0.831485 0.342700 0.804059 Cr\n0.166247 0.166247 0.274169 Cr\n0.653039 0.653039 0.537139 Sb\n0.326483 0.326483 0.003908 Sb\n0.832736 0.832736 0.799881 Sb\n0.166348 0.672540 0.272931 Sb\n0.672540 0.166348 0.272931 Sb\n0.313129 0.839674 0.374338 O\n0.520406 0.520406 0.690895 O\n0.671548 0.671548 0.904384 O\n0.000001 0.000001 0.713684 O\n0.002513 0.002513 0.166007 O\n0.839674 0.313129 0.374338 O\n0.521928 0.960212 0.682761 O\n0.960212 0.521928 0.682761 O\n0.166918 0.166918 0.909149 O\n0.836782 0.836782 0.370717 O\n0.050264 0.480102 0.152037 O\n0.480102 0.050264 0.152037 O\n0.337153 0.337153 0.377065 O\n0.166552 0.661809 0.909640 O\n0.479561 0.479561 0.145773 O\n0.661809 0.166552 0.909640 O\n",
"nsites": 24,
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"elements": [
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"Sb",
"O"
],
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"density": 5.214143913598156,
"density_atomic": 0.07382671742998552,
"volume": 325.0855629977142,
"volume_molar": 8.157129247567012,
"formula_full": "Cr3 Sb5 O16",
"formula_reduced": "Cr3Sb5O16",
"formula_anonymous": "A3B5C16",
"energy": -174.92230741,
"energy_per_atom": -7.288429475416667,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:36.861000Z",
"spacegroup": 8
},
{
"id": "mp-877768",
"created_at": "2022-09-04T14:40:09.876554Z",
"structure_string": "Mn10 Cr6 O32\n1.0\n5.834219 0.000000 0.000000\n-2.913009 5.062268 0.000000\n-0.025453 -3.355016 19.065310\nMn Cr O\n10 6 32\ndirect\n0.125041 0.000074 0.624989 Mn\n0.374903 0.999996 0.875048 Mn\n0.499919 0.999834 0.999987 Mn\n0.249256 0.999322 0.750252 Mn\n0.874985 0.999920 0.875027 Mn\n0.000859 0.000916 0.499744 Mn\n0.375089 0.000883 0.375082 Mn\n0.124833 0.999030 0.124919 Mn\n0.875657 0.000840 0.375057 Mn\n0.624302 0.999048 0.124919 Mn\n0.874613 0.499686 0.875069 Cr\n0.625131 0.000128 0.624987 Cr\n0.625100 0.500088 0.624946 Cr\n0.374993 0.500034 0.375182 Cr\n0.750035 0.000088 0.249993 Cr\n0.125396 0.500194 0.124757 Cr\n0.462757 0.233250 0.933814 O\n0.902384 0.232881 0.933920 O\n0.957152 0.766013 0.926091 O\n0.846723 0.766654 0.816331 O\n0.286816 0.766430 0.816328 O\n0.285536 0.204683 0.816380 O\n0.464081 0.795402 0.933798 O\n0.212205 0.795935 0.684293 O\n0.403346 0.234127 0.433702 O\n0.650788 0.233620 0.684144 O\n0.792745 0.233851 0.823959 O\n0.541713 0.233235 0.574164 O\n0.708408 0.766907 0.675768 O\n0.037920 0.204255 0.565716 O\n0.787109 0.767658 0.316561 O\n0.037552 0.767209 0.566208 O\n0.212733 0.233089 0.683725 O\n0.963709 0.234218 0.433717 O\n0.964238 0.795279 0.433834 O\n0.292875 0.233872 0.323798 O\n0.347791 0.767847 0.316473 O\n0.457636 0.766650 0.425933 O\n0.206991 0.765830 0.176167 O\n0.599393 0.766679 0.565791 O\n0.535945 0.204515 0.066051 O\n0.784992 0.204721 0.317168 O\n0.712846 0.232301 0.183451 O\n0.715025 0.795190 0.182790 O\n0.042390 0.233519 0.074132 O\n0.152237 0.231928 0.183544 O\n0.097486 0.766280 0.066100 O\n0.536363 0.765888 0.066196 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Mn-O",
"density": 4.049997501492614,
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"volume": 563.0821131926591,
"volume_molar": 7.06449946892593,
"formula_full": "Mn10 Cr6 O32",
"formula_reduced": "Mn5Cr3O16",
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