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{
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{
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{
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{
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{
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{
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"structure_string": "Sr7 Ca1 Mn2 Fe6 O24\n1.0\n5.531550 -5.532479 0.000000\n5.531550 5.532479 0.000000\n0.000000 0.000000 7.779630\nSr Ca Mn Fe O\n7 1 2 6 24\ndirect\n0.749410 0.250620 0.500000 Sr\n0.250591 0.250591 0.500000 Sr\n0.250620 0.749410 0.500000 Sr\n0.749387 0.250579 0.000000 Sr\n0.250576 0.250576 0.000000 Sr\n0.749420 0.749420 0.000000 Sr\n0.250579 0.749387 0.000000 Sr\n0.749355 0.749355 0.500000 Ca\n0.500498 0.500498 0.749438 Mn\n0.500498 0.500498 0.250562 Mn\n0.999428 0.999428 0.749423 Fe\n0.500565 0.999388 0.749445 Fe\n0.999388 0.500565 0.749445 Fe\n0.999428 0.999428 0.250577 Fe\n0.500565 0.999388 0.250555 Fe\n0.999388 0.500565 0.250555 Fe\n0.997354 0.997354 0.500000 O\n0.502606 0.997379 0.500000 O\n0.997379 0.502606 0.500000 O\n0.502772 0.502772 0.500000 O\n0.999661 0.999661 0.000000 O\n0.500339 0.999666 0.000000 O\n0.999666 0.500339 0.000000 O\n0.500251 0.500251 0.000000 O\n0.999641 0.249056 0.749660 O\n0.500348 0.254480 0.749680 O\n0.997371 0.750942 0.747333 O\n0.502742 0.745558 0.747276 O\n0.999641 0.249056 0.250340 O\n0.500348 0.254480 0.250320 O\n0.997371 0.750942 0.252667 O\n0.502742 0.745558 0.252724 O\n0.750942 0.997371 0.747333 O\n0.249056 0.999641 0.749660 O\n0.745558 0.502742 0.747276 O\n0.254480 0.500348 0.749680 O\n0.750942 0.997371 0.252667 O\n0.249056 0.999641 0.250340 O\n0.745558 0.502742 0.252724 O\n0.254480 0.500348 0.250320 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 5.169448461150942,
"density_atomic": 0.08400486472358525,
"volume": 476.1628999894048,
"volume_molar": 7.168800021064995,
"formula_full": "Sr7 Ca1 Mn2 Fe6 O24",
"formula_reduced": "Sr7CaMn2(FeO4)6",
"formula_anonymous": "AB2C6D7E24",
"energy": -292.82354661,
"energy_per_atom": -7.32058866525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.46354661,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 33.0416913,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.155000Z",
"spacegroup": 38
},
{
"id": "mp-1201249",
"created_at": "2022-09-04T14:39:13.917763Z",
"structure_string": "Mn2 Fe4 Pb16 F48\n1.0\n5.733357 0.000000 0.000000\n0.000000 9.569576 0.000000\n0.000000 5.150002 19.790962\nMn Fe Pb F\n2 4 16 48\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.498222 0.250840 0.047055 Fe\n0.998222 0.749160 0.452945 Fe\n0.501778 0.749160 0.952945 Fe\n0.001778 0.250840 0.547055 Fe\n0.500070 0.440849 0.411541 Pb\n0.000070 0.559151 0.088459 Pb\n0.499930 0.559151 0.588459 Pb\n0.999930 0.440849 0.911541 Pb\n0.470445 0.824643 0.131374 Pb\n0.970445 0.175357 0.368626 Pb\n0.529555 0.175357 0.868626 Pb\n0.029555 0.824643 0.631374 Pb\n0.501970 0.902247 0.320663 Pb\n0.001970 0.097753 0.179337 Pb\n0.498030 0.097753 0.679337 Pb\n0.998030 0.902247 0.820663 Pb\n0.471546 0.357215 0.225705 Pb\n0.971546 0.642785 0.274295 Pb\n0.528454 0.642785 0.774295 Pb\n0.028454 0.357215 0.725705 Pb\n0.241594 0.125058 0.275406 F\n0.741594 0.874942 0.224594 F\n0.758406 0.874942 0.724594 F\n0.258406 0.125058 0.775406 F\n0.743920 0.132022 0.271461 F\n0.243920 0.867978 0.228539 F\n0.256080 0.867978 0.728539 F\n0.756080 0.132022 0.771461 F\n0.247993 0.391026 0.320972 F\n0.747993 0.608974 0.179028 F\n0.752007 0.608974 0.679028 F\n0.252007 0.391026 0.820972 F\n0.759976 0.391193 0.316324 F\n0.259976 0.608807 0.183676 F\n0.240024 0.608807 0.683676 F\n0.740024 0.391193 0.816324 F\n0.563264 0.645381 0.320611 F\n0.063264 0.354619 0.179389 F\n0.436736 0.354619 0.679389 F\n0.936736 0.645381 0.820611 F\n0.425896 0.136893 0.140227 F\n0.925896 0.863107 0.359773 F\n0.574104 0.863107 0.859773 F\n0.074104 0.136893 0.640227 F\n0.213731 0.366414 0.042471 F\n0.713731 0.633586 0.457529 F\n0.786269 0.633586 0.957529 F\n0.286269 0.366414 0.542471 F\n0.925939 0.339270 0.452864 F\n0.425939 0.660730 0.047136 F\n0.074061 0.660730 0.547136 F\n0.574061 0.339270 0.952864 F\n0.557460 0.144864 0.405448 F\n0.057460 0.855136 0.094552 F\n0.442540 0.855136 0.594552 F\n0.942540 0.144864 0.905448 F\n0.782467 0.126429 0.052711 F\n0.282467 0.873571 0.447289 F\n0.217533 0.873571 0.947289 F\n0.717533 0.126429 0.552711 F\n0.178885 0.622710 0.410892 F\n0.678885 0.377290 0.089108 F\n0.821115 0.377290 0.589108 F\n0.321115 0.622710 0.910892 F\n0.317511 0.106913 0.014438 F\n0.817511 0.893087 0.485562 F\n0.682489 0.893087 0.985562 F\n0.182489 0.106913 0.514438 F\n",
"nsites": 70,
"nelements": 4,
"elements": [
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"Fe",
"Pb",
"F"
],
"chemical_system": "F-Fe-Mn-Pb",
"density": 6.973992743009065,
"density_atomic": 0.06446581154941196,
"volume": 1085.846874763163,
"volume_molar": 9.3416038908998,
"formula_full": "Mn2 Fe4 Pb16 F48",
"formula_reduced": "MnFe2Pb8F24",
"formula_anonymous": "AB2C8D24",
"energy": -392.26800787,
"energy_per_atom": -5.603828683857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -357.73200787,
"band_gap": 2.1876,
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"is_magnetic": true,
"total_magnetization": 30.0000933,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.154000Z",
"spacegroup": 14
}
]
}