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{
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{
"id": "mp-1183257",
"created_at": "2022-09-04T14:41:01.423455Z",
"structure_string": "Al2 Tc2 O5\n1.0\n3.574968 0.000000 0.000000\n0.000000 3.574968 0.000000\n0.000000 0.000000 7.395679\nAl Tc O\n2 2 5\ndirect\n0.500000 0.500000 0.248083 Al\n0.500000 0.500000 0.751917 Al\n0.000000 0.000000 0.000000 Tc\n0.000000 0.000000 0.500000 Tc\n0.500000 0.000000 0.174653 O\n0.500000 0.000000 0.825347 O\n0.000000 0.500000 0.174653 O\n0.000000 0.500000 0.825347 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 9,
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"elements": [
"Al",
"Tc",
"O"
],
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"density_atomic": 0.09521823765540278,
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"formula_full": "Al2 Tc2 O5",
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"formula_anonymous": "A2B2C5",
"energy": -69.14909191,
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},
{
"id": "mp-764506",
"created_at": "2022-09-04T14:41:01.427651Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.235736 0.000000 0.000000\n0.065674 9.107199 0.000000\n0.134601 0.072276 10.180887\nLi Fe B O\n3 8 8 24\ndirect\n0.148426 0.178956 0.663365 Li\n0.186978 0.169757 0.159674 Li\n0.330165 0.334691 0.398892 Li\n0.161658 0.830145 0.629224 Fe\n0.182969 0.505540 0.125612 Fe\n0.329934 0.992106 0.877995 Fe\n0.332761 0.669369 0.374343 Fe\n0.654305 0.349413 0.630433 Fe\n0.669678 0.996329 0.130149 Fe\n0.830411 0.153970 0.384599 Fe\n0.830232 0.498062 0.883008 Fe\n0.151572 0.498497 0.622506 B\n0.162824 0.836834 0.131524 B\n0.340964 0.998609 0.376923 B\n0.335397 0.665318 0.876061 B\n0.672125 0.004353 0.633652 B\n0.678507 0.322655 0.125453 B\n0.827558 0.496488 0.375213 B\n0.819811 0.166494 0.876234 B\n0.093225 0.499009 0.344722 O\n0.078172 0.141017 0.857316 O\n0.222113 0.797398 0.827364 O\n0.240089 0.871374 0.434533 O\n0.206449 0.127988 0.369846 O\n0.175204 0.557995 0.923747 O\n0.279840 0.367498 0.601991 O\n0.305672 0.959497 0.081490 O\n0.257527 0.630861 0.575504 O\n0.292563 0.717621 0.182506 O\n0.420521 0.326009 0.144003 O\n0.405960 0.004738 0.670741 O\n0.583375 0.992002 0.321809 O\n0.590516 0.651548 0.876544 O\n0.708510 0.297303 0.840808 O\n0.717476 0.364553 0.416225 O\n0.679941 0.619610 0.367746 O\n0.667527 0.053261 0.928570 O\n0.821098 0.438842 0.076792 O\n0.813359 0.879146 0.638972 O\n0.782137 0.135471 0.593936 O\n0.816853 0.192430 0.160408 O\n0.906743 0.845098 0.126220 O\n0.917717 0.502254 0.684745 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.2087062280261884,
"density_atomic": 0.08857685820681006,
"volume": 485.45411149719496,
"volume_molar": 6.798774399899633,
"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
"formula_anonymous": "A3B8C8D24",
"energy": -342.15415964,
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"energy_uncorrected": -307.61815964,
"band_gap": 1.1171999999999995,
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"is_magnetic": true,
"total_magnetization": 37.003515,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.357000Z",
"spacegroup": 1
},
{
"id": "mp-761196",
"created_at": "2022-09-04T14:41:00.941224Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n8.506299 0.000000 0.000000\n0.016090 8.848832 0.000000\n0.486989 0.000027 12.379552\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.995562 0.997434 0.000253 Li\n0.000736 0.099642 0.751154 Li\n0.999297 0.998746 0.499220 Li\n0.990554 0.897060 0.249130 Li\n0.710625 0.806838 0.955118 Li\n0.707661 0.193398 0.451406 Li\n0.493982 0.503907 0.000293 Li\n0.500607 0.402997 0.749760 Li\n0.499939 0.501104 0.499256 Li\n0.495273 0.601206 0.248193 Li\n0.293241 0.806018 0.548598 Li\n0.290121 0.195203 0.050012 Li\n0.710903 0.007610 0.142858 Mn\n0.210137 0.496785 0.147509 Mn\n0.787203 0.499462 0.856467 V\n0.785538 0.500312 0.355824 V\n0.716175 0.996587 0.641966 V\n0.284094 0.997245 0.858249 V\n0.282678 0.002646 0.358484 V\n0.213868 0.500256 0.644325 V\n0.999640 0.796457 0.750421 P\n0.995692 0.198871 0.249493 P\n0.844372 0.354965 0.604390 P\n0.848624 0.642940 0.104861 P\n0.651332 0.146946 0.895220 P\n0.650686 0.852255 0.397605 P\n0.500997 0.707535 0.750141 P\n0.495334 0.295717 0.251969 P\n0.350527 0.147113 0.602999 P\n0.355150 0.854955 0.103226 P\n0.157005 0.355159 0.894309 P\n0.156132 0.645525 0.396396 P\n0.989261 0.414521 0.895207 O\n0.988901 0.587167 0.393585 O\n0.932466 0.906320 0.664699 O\n0.921886 0.089407 0.164228 O\n0.873133 0.702272 0.811090 O\n0.871844 0.296058 0.310307 O\n0.855081 0.178583 0.589875 O\n0.862271 0.818144 0.090951 O\n0.750474 0.404091 0.707486 O\n0.751245 0.059933 0.977537 O\n0.747015 0.408617 0.507060 O\n0.755451 0.594372 0.208541 O\n0.747006 0.936865 0.483725 O\n0.725186 0.097785 0.784527 O\n0.750756 0.588558 0.008878 O\n0.729070 0.901701 0.289276 O\n0.655594 0.321570 0.909409 O\n0.653665 0.677513 0.412049 O\n0.619098 0.805203 0.687275 O\n0.613737 0.204144 0.183971 O\n0.571968 0.600763 0.836743 O\n0.566806 0.404392 0.336129 O\n0.526258 0.106527 0.590541 O\n0.532997 0.898028 0.091154 O\n0.474510 0.108128 0.907406 O\n0.473825 0.893410 0.408725 O\n0.429925 0.600071 0.664538 O\n0.419256 0.403081 0.165572 O\n0.381129 0.805675 0.812750 O\n0.379436 0.196193 0.315409 O\n0.346580 0.321592 0.589563 O\n0.356776 0.681820 0.089524 O\n0.274726 0.095588 0.712650 O\n0.258152 0.406890 0.989658 O\n0.279393 0.906118 0.212674 O\n0.251577 0.062712 0.518138 O\n0.248493 0.403278 0.789859 O\n0.252284 0.590997 0.493734 O\n0.256835 0.941060 0.018688 O\n0.253592 0.600840 0.293601 O\n0.142578 0.178750 0.906968 O\n0.144438 0.821739 0.411682 O\n0.126847 0.702505 0.689918 O\n0.123313 0.284826 0.184651 O\n0.067488 0.905920 0.836621 O\n0.062770 0.088113 0.335095 O\n0.012613 0.411822 0.604805 O\n0.018615 0.583443 0.104427 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.9198260511518823,
"density_atomic": 0.08585359086549883,
"volume": 931.8189162912328,
"volume_molar": 7.014430845920575,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -610.16514379,
"energy_per_atom": -7.627064297375,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -563.65314379,
"band_gap": 0.0592000000000001,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.861000Z",
"spacegroup": 1
},
{
"id": "mp-1175172",
"created_at": "2022-09-04T14:41:02.120845Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n-5.892391 -0.138093 -0.526432\n-2.758580 -0.143907 9.523521\n-1.991931 7.524907 -0.506535\nLi Mn Co O\n14 8 2 24\ndirect\n0.166697 0.000066 0.333369 Li\n0.666637 0.999934 0.333298 Li\n0.878519 0.240743 0.264850 Li\n0.378688 0.240895 0.264559 Li\n0.454646 0.759105 0.402109 Li\n0.954813 0.759256 0.401819 Li\n0.041179 0.243241 0.574586 Li\n0.540213 0.243007 0.574190 Li\n0.792155 0.756759 0.092080 Li\n0.293121 0.756992 0.092477 Li\n0.628614 0.743200 0.750650 Li\n0.129276 0.743371 0.750470 Li\n0.704058 0.256628 0.916196 Li\n0.204719 0.256800 0.916015 Li\n0.993898 0.996592 0.008953 Mn\n0.839440 0.003411 0.657711 Mn\n0.583999 0.499341 0.164167 Mn\n0.249336 0.500660 0.502504 Mn\n0.493867 0.996715 0.009087 Mn\n0.339464 0.003283 0.657576 Mn\n0.084651 0.499152 0.164561 Mn\n0.748682 0.500845 0.502104 Mn\n0.916666 0.500000 0.833333 Co\n0.416666 0.500000 0.833333 Co\n0.179421 0.109127 0.102256 O\n0.679577 0.109165 0.102293 O\n0.653914 0.890872 0.564412 O\n0.153754 0.890835 0.564375 O\n0.789821 0.619467 0.300023 O\n0.289065 0.619494 0.300470 O\n0.043511 0.380532 0.366645 O\n0.544268 0.380506 0.366196 O\n0.855879 0.117906 0.476155 O\n0.355983 0.117625 0.475794 O\n0.477351 0.882375 0.190873 O\n0.977454 0.882094 0.190513 O\n0.455668 0.618086 0.635851 O\n0.955402 0.617556 0.636917 O\n0.877930 0.382443 0.029751 O\n0.377664 0.381914 0.030814 O\n0.020772 0.105213 0.784017 O\n0.520730 0.105224 0.784036 O\n0.312604 0.894776 0.882629 O\n0.812560 0.894787 0.882651 O\n0.622323 0.613905 0.961090 O\n0.123375 0.613099 0.959887 O\n0.709959 0.386901 0.706780 O\n0.211014 0.386096 0.705576 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9577569797079297,
"density_atomic": 0.11015952903328145,
"volume": 435.7317103770316,
"volume_molar": 5.466745194762578,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -330.99190168,
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"updated_at": "2021-11-28T01:35:24.438000Z",
"spacegroup": 2
},
{
"id": "mp-581532",
"created_at": "2022-09-04T14:41:57.517654Z",
"structure_string": "Cs12 Fe16 P20 O80\n1.0\n9.991548 0.000000 0.000000\n0.000000 14.178326 0.000000\n0.000000 0.000000 14.459486\nCs Fe P O\n12 16 20 80\ndirect\n0.188739 0.609530 0.626830 Cs\n0.311261 0.890470 0.626830 Cs\n0.688739 0.390470 0.873170 Cs\n0.811261 0.109530 0.873170 Cs\n0.811261 0.390470 0.373170 Cs\n0.688739 0.109530 0.373170 Cs\n0.311261 0.609530 0.126830 Cs\n0.188739 0.890470 0.126830 Cs\n0.250000 0.250000 0.763846 Cs\n0.750000 0.750000 0.736154 Cs\n0.750000 0.750000 0.236154 Cs\n0.250000 0.250000 0.263846 Cs\n0.124827 0.954956 0.850276 Fe\n0.375173 0.545044 0.850276 Fe\n0.624827 0.045044 0.649724 Fe\n0.875173 0.454956 0.649724 Fe\n0.875173 0.045044 0.149724 Fe\n0.624827 0.454956 0.149724 Fe\n0.375173 0.954956 0.350276 Fe\n0.124827 0.545044 0.350276 Fe\n0.462164 0.161997 0.009161 Fe\n0.037836 0.338003 0.009161 Fe\n0.962164 0.838003 0.490839 Fe\n0.537836 0.661997 0.490839 Fe\n0.537836 0.838003 0.990839 Fe\n0.962164 0.661997 0.990839 Fe\n0.037836 0.161997 0.509161 Fe\n0.462164 0.338003 0.509161 Fe\n0.360829 0.121619 0.521953 P\n0.139171 0.378381 0.521953 P\n0.860829 0.878381 0.978047 P\n0.639171 0.621619 0.978047 P\n0.639171 0.878381 0.478047 P\n0.860829 0.621619 0.478047 P\n0.139171 0.121619 0.021953 P\n0.360829 0.378381 0.021953 P\n0.443131 0.015420 0.842711 P\n0.056869 0.484580 0.842711 P\n0.943131 0.984580 0.657289 P\n0.556869 0.515420 0.657289 P\n0.556869 0.984580 0.157289 P\n0.943131 0.515420 0.157289 P\n0.056869 0.015420 0.342711 P\n0.443131 0.484580 0.342711 P\n0.250000 0.750000 0.902630 P\n0.750000 0.250000 0.597370 P\n0.750000 0.250000 0.097370 P\n0.250000 0.750000 0.402630 P\n0.371305 0.033861 0.458026 O\n0.128695 0.466139 0.458026 O\n0.871305 0.966139 0.041974 O\n0.628695 0.533861 0.041974 O\n0.628695 0.966139 0.541974 O\n0.871305 0.533861 0.541974 O\n0.128695 0.033861 0.958026 O\n0.371305 0.466139 0.958026 O\n0.215337 0.130743 0.558650 O\n0.284663 0.369257 0.558650 O\n0.715337 0.869257 0.941350 O\n0.784663 0.630743 0.941350 O\n0.784663 0.869257 0.441350 O\n0.715337 0.630743 0.441350 O\n0.284663 0.130743 0.058650 O\n0.215337 0.369257 0.058650 O\n0.401103 0.209986 0.465606 O\n0.098897 0.290014 0.465606 O\n0.901103 0.790014 0.034394 O\n0.598897 0.709986 0.034394 O\n0.598897 0.790014 0.534394 O\n0.901103 0.709986 0.534394 O\n0.098897 0.209986 0.965606 O\n0.401103 0.290014 0.965606 O\n0.452395 0.105630 0.606917 O\n0.047605 0.394370 0.606917 O\n0.952395 0.894370 0.893083 O\n0.547605 0.605630 0.893083 O\n0.547605 0.894370 0.393083 O\n0.952395 0.605630 0.393083 O\n0.047605 0.105630 0.106917 O\n0.452395 0.394370 0.106917 O\n0.462113 0.939431 0.916202 O\n0.037887 0.560569 0.916202 O\n0.962113 0.060569 0.583798 O\n0.537887 0.439431 0.583798 O\n0.537887 0.060569 0.083798 O\n0.962113 0.439431 0.083798 O\n0.037887 0.939431 0.416202 O\n0.462113 0.560569 0.416202 O\n0.480753 0.114233 0.884287 O\n0.019247 0.385767 0.884287 O\n0.980753 0.885767 0.615713 O\n0.519247 0.614233 0.615713 O\n0.519247 0.885767 0.115713 O\n0.980753 0.614233 0.115713 O\n0.019247 0.114233 0.384287 O\n0.480753 0.385767 0.384287 O\n0.539630 0.996785 0.760105 O\n0.960370 0.503215 0.760105 O\n0.039630 0.003215 0.739895 O\n0.460370 0.496785 0.739895 O\n0.460370 0.003215 0.239895 O\n0.039630 0.496785 0.239895 O\n0.960370 0.996785 0.260105 O\n0.539630 0.503215 0.260105 O\n0.297609 0.017671 0.806851 O\n0.202391 0.482329 0.806851 O\n0.797609 0.982329 0.693149 O\n0.702391 0.517671 0.693149 O\n0.702391 0.982329 0.193149 O\n0.797609 0.517671 0.193149 O\n0.202391 0.017671 0.306851 O\n0.297609 0.482329 0.306851 O\n0.212121 0.833057 0.837786 O\n0.287879 0.666943 0.837786 O\n0.712121 0.166943 0.662214 O\n0.787879 0.333057 0.662214 O\n0.787879 0.166943 0.162214 O\n0.712121 0.333057 0.162214 O\n0.287879 0.833057 0.337786 O\n0.212121 0.666943 0.337786 O\n0.133485 0.726509 0.968557 O\n0.366515 0.773491 0.968557 O\n0.633485 0.273491 0.531443 O\n0.866515 0.226509 0.531443 O\n0.866515 0.273491 0.031443 O\n0.633485 0.226509 0.031443 O\n0.366515 0.726509 0.468557 O\n0.133485 0.773491 0.468557 O\n",
"nsites": 128,
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"elements": [
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"O"
],
"chemical_system": "Cs-Fe-O-P",
"density": 3.5570222565725937,
"density_atomic": 0.06248839609269191,
"volume": 2048.3803074435086,
"volume_molar": 9.637214485497566,
"formula_full": "Cs12 Fe16 P20 O80",
"formula_reduced": "Cs3Fe4(PO4)5",
"formula_anonymous": "A3B4C5D20",
"energy": -961.96354841,
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"updated_at": "2021-11-28T01:35:39.563000Z",
"spacegroup": 56
},
{
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