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{
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"results": [
{
"id": "mp-19366",
"created_at": "2022-09-04T14:43:56.527905Z",
"structure_string": "Lu1 Fe2 O4\n1.0\n8.515023 -1.735404 0.000000\n8.515023 1.735404 0.000000\n8.161338 0.000000 2.984928\nLu Fe O\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Lu\n0.785656 0.785656 0.785656 Fe\n0.214344 0.214344 0.214344 Fe\n0.707003 0.707003 0.707003 O\n0.292997 0.292997 0.292997 O\n0.871642 0.871642 0.871642 O\n0.128358 0.128358 0.128358 O\n",
"nsites": 7,
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"elements": [
"Lu",
"Fe",
"O"
],
"chemical_system": "Fe-Lu-O",
"density": 6.600523215083746,
"density_atomic": 0.07935015235286519,
"volume": 88.21659180780694,
"volume_molar": 7.589324760486804,
"formula_full": "Lu1 Fe2 O4",
"formula_reduced": "Lu(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -58.08192658000001,
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},
{
"id": "mp-777945",
"created_at": "2022-09-04T14:43:52.944696Z",
"structure_string": "Ti4 Mn16 O40\n1.0\n2.909431 5.070370 0.000000\n-2.909431 5.070370 0.000000\n0.000000 3.276224 23.932452\nTi Mn O\n4 16 40\ndirect\n0.299798 0.299798 0.100188 Ti\n0.700202 0.700202 0.899812 Ti\n0.299997 0.299997 0.600041 Ti\n0.700003 0.700003 0.399959 Ti\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.900268 0.900268 0.799587 Mn\n0.099369 0.099369 0.700086 Mn\n0.900005 0.400176 0.799539 Mn\n0.800047 0.299791 0.600016 Mn\n0.400176 0.900005 0.799539 Mn\n0.299791 0.800047 0.600016 Mn\n0.500000 0.500000 0.500000 Mn\n0.199953 0.700209 0.399984 Mn\n0.700209 0.199953 0.399984 Mn\n0.099732 0.099732 0.200413 Mn\n0.900631 0.900631 0.299914 Mn\n0.599824 0.099995 0.200461 Mn\n0.099995 0.599824 0.200461 Mn\n0.830748 0.384838 0.953955 O\n0.384838 0.830748 0.953955 O\n0.615162 0.169252 0.046045 O\n0.169252 0.615162 0.046045 O\n0.569543 0.569543 0.845581 O\n0.346761 0.346761 0.959333 O\n0.169712 0.169712 0.045989 O\n0.053426 0.053426 0.840361 O\n0.830288 0.830288 0.954011 O\n0.653239 0.653239 0.040667 O\n0.228521 0.789351 0.752896 O\n0.789351 0.228521 0.752896 O\n0.568910 0.015714 0.845709 O\n0.015714 0.568910 0.845709 O\n0.746956 0.746956 0.758981 O\n0.971373 0.971373 0.646681 O\n0.455830 0.455830 0.641406 O\n0.228061 0.228061 0.752703 O\n0.634069 0.188075 0.552304 O\n0.188075 0.634069 0.552304 O\n0.965295 0.411717 0.647857 O\n0.411717 0.965295 0.647857 O\n0.811925 0.365931 0.447696 O\n0.365931 0.811925 0.447696 O\n0.371809 0.371809 0.446828 O\n0.544170 0.544170 0.358594 O\n0.144199 0.144199 0.558695 O\n0.028627 0.028627 0.353319 O\n0.628191 0.628191 0.553172 O\n0.855801 0.855801 0.441305 O\n0.034705 0.588283 0.352143 O\n0.588283 0.034705 0.352143 O\n0.210649 0.771479 0.247104 O\n0.771479 0.210649 0.247104 O\n0.771939 0.771939 0.247297 O\n0.946574 0.946574 0.159639 O\n0.253044 0.253044 0.241019 O\n0.430457 0.430457 0.154419 O\n0.984286 0.431090 0.154291 O\n0.431090 0.984286 0.154291 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-O-Ti",
"density": 4.0224927042399035,
"density_atomic": 0.0849740551006065,
"volume": 706.0978780989323,
"volume_molar": 7.087034687081819,
"formula_full": "Ti4 Mn16 O40",
"formula_reduced": "TiMn4O10",
"formula_anonymous": "AB4C10",
"energy": -499.89696843,
"energy_per_atom": -8.3316161405,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -445.72896843,
"band_gap": 1.4752999999999998,
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"is_magnetic": true,
"total_magnetization": 48.0003058,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.438000Z",
"spacegroup": 12
},
{
"id": "mp-767572",
"created_at": "2022-09-04T14:43:39.613241Z",
"structure_string": "Li8 Mn4 F20\n1.0\n6.352483 0.000000 0.000000\n0.000000 6.916655 0.000000\n0.000000 0.000000 9.878844\nLi Mn F\n8 4 20\ndirect\n0.762018 0.253909 0.046234 Li\n0.239203 0.548643 0.175265 Li\n0.739203 0.048643 0.324735 Li\n0.262018 0.753909 0.453766 Li\n0.737982 0.253909 0.546234 Li\n0.260797 0.548643 0.675265 Li\n0.760797 0.048643 0.824735 Li\n0.237982 0.753909 0.953766 Li\n0.740565 0.737273 0.092085 Mn\n0.240565 0.237273 0.407915 Mn\n0.759435 0.737273 0.592085 Mn\n0.259435 0.237273 0.907915 Mn\n0.035975 0.729119 0.098577 F\n0.445474 0.730998 0.097140 F\n0.246194 0.299549 0.106455 F\n0.740062 0.477110 0.141883 F\n0.741822 0.014017 0.137880 F\n0.240062 0.977110 0.358117 F\n0.241822 0.514017 0.362120 F\n0.746194 0.799549 0.393545 F\n0.945474 0.230998 0.402860 F\n0.535975 0.229119 0.401423 F\n0.464025 0.729119 0.598577 F\n0.054526 0.730998 0.597140 F\n0.253806 0.299549 0.606455 F\n0.759938 0.477110 0.641883 F\n0.758178 0.014017 0.637880 F\n0.259938 0.977110 0.858117 F\n0.258178 0.514017 0.862120 F\n0.753806 0.799549 0.893545 F\n0.554526 0.230998 0.902860 F\n0.964025 0.229119 0.901423 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.506739534917133,
"density_atomic": 0.07372320812516849,
"volume": 434.0559887962264,
"volume_molar": 8.168582069537058,
"formula_full": "Li8 Mn4 F20",
"formula_reduced": "Li2MnF5",
"formula_anonymous": "AB2C5",
"energy": -184.0852503,
"energy_per_atom": -5.752664071875,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -168.1732503,
"band_gap": 1.5265000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.001528,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.591000Z",
"spacegroup": 33
},
{
"id": "mp-1246408",
"created_at": "2022-09-04T14:43:52.057883Z",
"structure_string": "Mn8 Ru2 N8\n1.0\n5.590764 0.621177 0.055905\n2.551438 4.997379 0.227482\n1.801522 2.533320 6.932791\nMn Ru N\n8 2 8\ndirect\n0.699067 0.579373 0.232492 Mn\n0.300933 0.420627 0.767508 Mn\n0.763995 0.237591 0.998724 Mn\n0.236005 0.762409 0.001276 Mn\n0.780074 0.488949 0.594666 Mn\n0.219926 0.511051 0.405334 Mn\n0.291337 0.971173 0.595739 Mn\n0.708663 0.028827 0.404261 Mn\n0.828309 0.944517 0.771180 Ru\n0.171691 0.055483 0.228820 Ru\n0.968583 0.669335 0.610926 N\n0.031417 0.330666 0.389074 N\n0.858255 0.837096 0.046749 N\n0.141745 0.162904 0.953251 N\n0.489196 0.583290 0.808083 N\n0.510804 0.416710 0.191917 N\n0.527673 0.842997 0.382260 N\n0.472327 0.157003 0.617740 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"Ru",
"N"
],
"chemical_system": "Mn-N-Ru",
"density": 6.968536260131671,
"density_atomic": 0.1002230539081235,
"volume": 179.59939652708013,
"volume_molar": 6.008738034984066,
"formula_full": "Mn8 Ru2 N8",
"formula_reduced": "Mn4RuN4",
"formula_anonymous": "AB4C4",
"energy": -162.48991383,
"energy_per_atom": -9.027217435,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -159.60191383,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.8570806,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.597000Z",
"spacegroup": 2
},
{
"id": "mp-1041488",
"created_at": "2022-09-04T14:43:52.949133Z",
"structure_string": "Ti8 Zn8 Si16 O48\n1.0\n5.304968 0.000000 0.000000\n0.000000 9.151383 0.000000\n0.000000 0.000000 18.637418\nTi Zn Si O\n8 8 16 48\ndirect\n0.361257 0.977704 0.878725 Ti\n0.638743 0.022296 0.121275 Ti\n0.861257 0.022296 0.621275 Ti\n0.138743 0.977704 0.378725 Ti\n0.361257 0.477704 0.621275 Ti\n0.638743 0.522296 0.378725 Ti\n0.861257 0.522296 0.878725 Ti\n0.138743 0.477704 0.121275 Ti\n0.621863 0.150173 0.375247 Zn\n0.378137 0.849827 0.624753 Zn\n0.621863 0.650173 0.124753 Zn\n0.121863 0.849827 0.124753 Zn\n0.878137 0.150173 0.875247 Zn\n0.378137 0.349827 0.875247 Zn\n0.121863 0.349827 0.375247 Zn\n0.878137 0.650173 0.624753 Zn\n0.554129 0.660801 0.769059 Si\n0.702892 0.835316 0.474592 Si\n0.797108 0.835316 0.974592 Si\n0.945871 0.160801 0.230941 Si\n0.054129 0.339199 0.730941 Si\n0.445871 0.839199 0.269059 Si\n0.202892 0.664684 0.474592 Si\n0.702892 0.335316 0.025408 Si\n0.797108 0.335316 0.525408 Si\n0.945871 0.660801 0.269059 Si\n0.445871 0.339199 0.230941 Si\n0.554129 0.160801 0.730941 Si\n0.297108 0.164684 0.525408 Si\n0.054129 0.839199 0.769059 Si\n0.297108 0.664684 0.974592 Si\n0.202892 0.164684 0.025408 Si\n0.946246 0.502854 0.308019 O\n0.293049 0.017543 0.065978 O\n0.053754 0.497146 0.691981 O\n0.712262 0.339264 0.937271 O\n0.212262 0.160736 0.937271 O\n0.904202 0.201897 0.051303 O\n0.956676 0.660732 0.181306 O\n0.043324 0.839268 0.681306 O\n0.712262 0.839264 0.562729 O\n0.956676 0.160732 0.318694 O\n0.446246 0.497146 0.191981 O\n0.787738 0.339264 0.437271 O\n0.706951 0.982457 0.934022 O\n0.456676 0.839268 0.181306 O\n0.553754 0.002854 0.691981 O\n0.293049 0.517543 0.434022 O\n0.446246 0.997146 0.308019 O\n0.171379 0.770990 0.299803 O\n0.328621 0.770990 0.799803 O\n0.595798 0.701897 0.948697 O\n0.787738 0.839264 0.062729 O\n0.543324 0.660732 0.681306 O\n0.793049 0.482457 0.065978 O\n0.171379 0.270990 0.200197 O\n0.287738 0.160736 0.437271 O\n0.543324 0.160732 0.818694 O\n0.706951 0.482457 0.565978 O\n0.212262 0.660736 0.562729 O\n0.206951 0.517543 0.934022 O\n0.671379 0.729010 0.299803 O\n0.053754 0.997146 0.808019 O\n0.828621 0.729010 0.799803 O\n0.828621 0.229010 0.700197 O\n0.793049 0.982457 0.434022 O\n0.287738 0.660736 0.062729 O\n0.206951 0.017543 0.565978 O\n0.328621 0.270990 0.700197 O\n0.095798 0.798103 0.948697 O\n0.404202 0.798103 0.448697 O\n0.671379 0.229010 0.200197 O\n0.404202 0.298103 0.051303 O\n0.595798 0.201897 0.551303 O\n0.095798 0.298103 0.551303 O\n0.456676 0.339268 0.318694 O\n0.553754 0.502854 0.808019 O\n0.904202 0.701897 0.448697 O\n0.043324 0.339268 0.818694 O\n0.946246 0.002854 0.191981 O\n",
"nsites": 80,
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"elements": [
"Ti",
"Zn",
"Si",
"O"
],
"chemical_system": "O-Si-Ti-Zn",
"density": 3.897227604748808,
"density_atomic": 0.0884167894838055,
"volume": 904.8055292106357,
"volume_molar": 6.811082821665925,
"formula_full": "Ti8 Zn8 Si16 O48",
"formula_reduced": "TiZn(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -613.91740156,
"energy_per_atom": -7.6739675195000006,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:21.853000Z",
"spacegroup": 61
},
{
"id": "mp-1233975",
"created_at": "2022-09-04T14:43:39.635620Z",
"structure_string": "Sr4 Mg1 Mn2 Ga2 O11\n1.0\n-4.249858 4.055996 0.001771\n-4.249727 -4.055866 -0.001751\n-4.249852 0.003370 7.847854\nSr Mg Mn Ga O\n4 1 2 2 11\ndirect\n0.141218 0.641648 0.728812 Sr\n0.640585 0.140770 0.699194 Sr\n0.339952 0.839741 0.300787 Sr\n0.870493 0.370018 0.271174 Sr\n0.312658 0.812677 0.999989 Mg\n0.247536 0.247525 0.499986 Mn\n0.747286 0.747281 0.499990 Mn\n0.528933 0.412579 0.999364 Ga\n0.911897 0.028303 0.000664 Ga\n0.163372 0.013069 0.806609 O\n0.516953 0.663105 0.803699 O\n0.319712 0.469955 0.193449 O\n0.966768 0.820686 0.196343 O\n0.520943 0.021953 0.461057 O\n0.983094 0.482077 0.538893 O\n0.000834 0.000860 0.499972 O\n0.495296 0.495275 0.500021 O\n0.845234 0.345218 0.000004 O\n0.653721 0.865122 0.999801 O\n0.364946 0.153566 0.000191 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Mg",
"Mn",
"Ga",
"O"
],
"chemical_system": "Ga-Mg-Mn-O-Sr",
"density": 4.910831945647684,
"density_atomic": 0.07392501718281679,
"volume": 270.54440786317224,
"volume_molar": 8.146282529914371,
"formula_full": "Sr4 Mg1 Mn2 Ga2 O11",
"formula_reduced": "Sr4MgMn2Ga2O11",
"formula_anonymous": "AB2C2D4E11",
"energy": -137.63848611999998,
"energy_per_atom": -6.881924305999999,
"energy_above_hull": null,
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"energy_uncorrected": -126.74548611999998,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 7.9963594,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.243000Z",
"spacegroup": 42
},
{
"id": "mp-1174190",
"created_at": "2022-09-04T14:43:39.645320Z",
"structure_string": "Li4 Mn3 Co1 O8\n1.0\n4.919967 -0.076379 1.169472\n-0.050414 5.708635 2.281366\n-0.019032 -0.088403 5.366174\nLi Mn Co O\n4 3 1 8\ndirect\n0.245843 0.874492 0.497735 Li\n0.754066 0.125522 0.502278 Li\n0.247771 0.382146 0.506671 Li\n0.752193 0.617881 0.493309 Li\n0.999860 0.500121 0.000061 Mn\n0.502549 0.251088 0.994818 Mn\n0.497611 0.748920 0.005146 Mn\n0.999960 0.999957 0.999938 Co\n0.140828 0.694212 0.240213 O\n0.859140 0.305809 0.759772 O\n0.639562 0.956565 0.226649 O\n0.360347 0.043487 0.773361 O\n0.131641 0.195422 0.219531 O\n0.868466 0.804410 0.780616 O\n0.634800 0.453259 0.231184 O\n0.365364 0.546710 0.768719 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.150786577415418,
"density_atomic": 0.10538578524086036,
"volume": 151.8231321561236,
"volume_molar": 5.714376702926615,
"formula_full": "Li4 Mn3 Co1 O8",
"formula_reduced": "Li4Mn3CoO8",
"formula_anonymous": "AB3C4D8",
"energy": -114.20417034,
"energy_per_atom": -7.13776064625,
"energy_above_hull": null,
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"energy_uncorrected": -102.06617034,
"band_gap": 0.5428999999999999,
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"updated_at": "2021-11-28T01:36:19.534000Z",
"spacegroup": 2
},
{
"id": "mp-1221970",
"created_at": "2022-09-04T14:43:52.952470Z",
"structure_string": "Mn3 Nb8 Fe1 O24\n1.0\n5.886305 0.000000 0.000000\n0.000000 5.143545 0.000000\n0.000000 0.039402 14.591710\nMn Nb Fe O\n3 8 1 24\ndirect\n0.176222 0.000000 0.500000 Mn\n0.672888 0.000000 0.000000 Mn\n0.823792 0.500000 0.500000 Mn\n0.318478 0.508173 0.662654 Nb\n0.181322 0.006995 0.839233 Nb\n0.181322 0.993005 0.160767 Nb\n0.318478 0.491827 0.337346 Nb\n0.681112 0.991617 0.337582 Nb\n0.819160 0.491423 0.161515 Nb\n0.819160 0.508577 0.838485 Nb\n0.681112 0.008383 0.662418 Nb\n0.330824 0.500000 0.000000 Fe\n0.128078 0.662152 0.244118 O\n0.371950 0.160890 0.254949 O\n0.371950 0.839110 0.745051 O\n0.128078 0.337848 0.755882 O\n0.872451 0.838113 0.756493 O\n0.629056 0.339018 0.744838 O\n0.629056 0.660982 0.255162 O\n0.872451 0.161887 0.243507 O\n0.101999 0.685698 0.902891 O\n0.399893 0.189554 0.598680 O\n0.399893 0.810446 0.401320 O\n0.101999 0.314302 0.097109 O\n0.897861 0.812511 0.098365 O\n0.600893 0.310266 0.401234 O\n0.600893 0.689734 0.598766 O\n0.897861 0.187489 0.901635 O\n0.117846 0.654415 0.581245 O\n0.379902 0.158656 0.919380 O\n0.379902 0.841344 0.080620 O\n0.117846 0.345585 0.418755 O\n0.882246 0.845726 0.418790 O\n0.615891 0.347832 0.080611 O\n0.615891 0.652168 0.919389 O\n0.882246 0.154274 0.581210 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"Nb",
"Fe",
"O"
],
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