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{
"id": "mp-14190",
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{
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"structure_string": "Rb3 Li1\n1.0\n0.000000 5.149709 5.149709\n5.149709 0.000000 5.149709\n5.149709 5.149709 0.000000\nRb Li\n3 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Li\n",
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{
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"structure_string": "Ti2 Co6\n1.0\n0.000000 0.000000 -4.135040\n-2.565877 -4.443428 0.000000\n-2.565482 4.443200 0.000000\nTi Co\n2 6\ndirect\n0.750000 0.666755 0.333500 Ti\n0.250000 0.333245 0.666500 Ti\n0.750000 0.162542 0.325212 Co\n0.750000 0.162500 0.837480 Co\n0.750000 0.674814 0.837499 Co\n0.250000 0.837458 0.674788 Co\n0.250000 0.837500 0.162520 Co\n0.250000 0.325186 0.162501 Co\n",
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},
{
"id": "mp-1206967",
"created_at": "2022-09-04T14:46:35.321634Z",
"structure_string": "Rb3 Lu1 F6\n1.0\n-4.797999 -4.797999 0.000000\n-4.797999 0.000000 -4.797999\n0.000000 -4.797999 -4.797999\nRb Lu F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Lu\n0.778891 0.778891 0.221109 F\n0.221109 0.221109 0.778891 F\n0.778891 0.221109 0.778891 F\n0.221109 0.778891 0.221109 F\n0.221109 0.778891 0.778891 F\n0.778891 0.221109 0.221109 F\n",
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"formula_full": "Rb3 Lu1 F6",
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{
"id": "mp-766542",
"created_at": "2022-09-04T14:46:35.048295Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.101228 0.000000 0.000000\n0.000000 6.381028 0.000000\n0.000000 0.000000 10.844510\nLi Fe Si O\n4 4 4 16\ndirect\n0.173451 0.710216 0.171410 Li\n0.326549 0.710216 0.671410 Li\n0.673451 0.210216 0.328590 Li\n0.826549 0.210216 0.828590 Li\n0.175790 0.961471 0.415374 Fe\n0.324210 0.961471 0.915374 Fe\n0.675790 0.461471 0.084626 Fe\n0.824210 0.461471 0.584626 Fe\n0.171607 0.207769 0.164881 Si\n0.328393 0.207769 0.664881 Si\n0.671607 0.707769 0.335119 Si\n0.828393 0.707769 0.835119 Si\n0.148767 0.737307 0.836146 O\n0.219647 0.179568 0.807328 O\n0.190545 0.422430 0.609105 O\n0.243657 0.995650 0.084027 O\n0.256343 0.995650 0.584027 O\n0.309455 0.422430 0.109105 O\n0.280353 0.179568 0.307328 O\n0.351233 0.737307 0.336146 O\n0.648767 0.237307 0.663854 O\n0.719647 0.679568 0.692672 O\n0.690545 0.922430 0.890895 O\n0.743657 0.495650 0.415973 O\n0.756343 0.495650 0.915973 O\n0.809455 0.922430 0.390895 O\n0.780353 0.679568 0.192672 O\n0.851233 0.237307 0.163854 O\n",
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"chemical_system": "Fe-Li-O-Si",
"density": 2.914060369351726,
"density_atomic": 0.07932000130049663,
"volume": 353.00049849879025,
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"formula_full": "Li4 Fe4 Si4 O16",
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"updated_at": "2021-11-28T01:37:42.970000Z",
"spacegroup": 33
},
{
"id": "mp-1212871",
"created_at": "2022-09-04T14:46:35.055448Z",
"structure_string": "Er1 Ga6 Co6\n1.0\n5.045051 0.000000 0.000000\n2.522525 -4.092035 4.316422\n2.522525 -4.092035 -4.316422\nEr Ga Co\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Er\n0.000000 0.344847 0.655153 Ga\n0.000000 0.655153 0.344847 Ga\n0.500000 0.188571 0.811429 Ga\n0.500000 0.811429 0.188571 Ga\n0.340086 0.659914 0.659914 Ga\n0.659914 0.340086 0.340086 Ga\n0.262465 0.237535 0.237535 Co\n0.737535 0.762465 0.762465 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n",
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"density": 8.750777002384648,
"density_atomic": 0.0729431575000199,
"volume": 178.22096609947897,
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"formula_full": "Er1 Ga6 Co6",
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"formula_anonymous": "AB6C6",
"energy": -69.74503226,
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{
"id": "mp-1192479",
"created_at": "2022-09-04T14:46:35.107840Z",
"structure_string": "Hf6 Ga16 Pd7\n1.0\n0.000000 6.230829 6.230829\n6.230829 0.000000 6.230829\n6.230829 6.230829 0.000000\nHf Ga Pd\n6 16 7\ndirect\n0.685494 0.685494 0.314506 Hf\n0.314506 0.685494 0.314506 Hf\n0.685494 0.314506 0.314506 Hf\n0.314506 0.314506 0.685494 Hf\n0.685494 0.314506 0.685494 Hf\n0.314506 0.685494 0.685494 Hf\n0.878240 0.878240 0.365280 Ga\n0.878240 0.365280 0.878240 Ga\n0.365280 0.878240 0.878240 Ga\n0.878240 0.878240 0.878240 Ga\n0.121760 0.121760 0.634720 Ga\n0.121760 0.634720 0.121760 Ga\n0.634720 0.121760 0.121760 Ga\n0.121760 0.121760 0.121760 Ga\n0.659430 0.659430 0.021710 Ga\n0.659430 0.021710 0.659430 Ga\n0.021710 0.659430 0.659430 Ga\n0.659430 0.659430 0.659430 Ga\n0.340570 0.340570 0.978290 Ga\n0.340570 0.978290 0.340570 Ga\n0.978290 0.340570 0.340570 Ga\n0.340570 0.340570 0.340570 Ga\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n",
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{
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"structure_string": "Sm4 Al4 O12\n1.0\n5.312557 0.000000 0.000000\n0.000000 5.358413 0.000000\n0.000000 0.000000 7.531084\nSm Al O\n4 4 12\ndirect\n0.491950 0.006592 0.250000 Sm\n0.008050 0.506592 0.750000 Sm\n0.991950 0.493408 0.250000 Sm\n0.508050 0.993408 0.750000 Sm\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.241996 0.257717 0.037689 O\n0.258004 0.757717 0.962311 O\n0.741996 0.242283 0.462311 O\n0.758004 0.742283 0.537689 O\n0.758004 0.742283 0.962311 O\n0.741996 0.242283 0.037689 O\n0.258004 0.757717 0.537689 O\n0.241996 0.257717 0.462311 O\n0.003100 0.929846 0.250000 O\n0.496900 0.429846 0.750000 O\n0.503100 0.570154 0.250000 O\n0.996900 0.070154 0.750000 O\n",
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{
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"id": "mp-1247749",
"created_at": "2022-09-04T14:46:35.218440Z",
"structure_string": "Cs4 Sn4 Br12\n1.0\n8.224792 0.000000 0.000000\n0.000000 8.296014 0.000000\n0.000000 0.000000 11.843316\nCs Sn Br\n4 4 12\ndirect\n0.507868 0.467198 0.250000 Cs\n0.007868 0.032802 0.750000 Cs\n0.992132 0.967198 0.250000 Cs\n0.492132 0.532802 0.750000 Cs\n0.500000 0.000000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n0.548202 0.993468 0.750000 Br\n0.048202 0.506532 0.250000 Br\n0.794315 0.206008 0.025425 Br\n0.205685 0.793992 0.974575 Br\n0.294315 0.293992 0.974575 Br\n0.705685 0.706008 0.025425 Br\n0.294315 0.293992 0.525425 Br\n0.705685 0.706008 0.474575 Br\n0.205685 0.793992 0.525425 Br\n0.794315 0.206008 0.474575 Br\n0.951798 0.493468 0.750000 Br\n0.451798 0.006532 0.250000 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cs",
"Sn",
"Br"
],
"chemical_system": "Br-Cs-Sn",
"density": 4.03842853359373,
"density_atomic": 0.02474926344219023,
"volume": 808.1048572098462,
"volume_molar": 24.33260599478697,
"formula_full": "Cs4 Sn4 Br12",
"formula_reduced": "CsSnBr3",
"formula_anonymous": "ABC3",
"energy": -70.38544098,
"energy_per_atom": -3.519272049,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.97744098,
"band_gap": 0.9682000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021568,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.516000Z",
"spacegroup": 62
},
{
"id": "mp-774042",
"created_at": "2022-09-04T14:46:35.048351Z",
"structure_string": "Li8 Mn5 Fe3 B8 O24\n1.0\n5.235968 0.000000 0.000000\n-2.616124 4.550466 0.000000\n-0.339867 -0.494062 20.940721\nLi Mn Fe B O\n8 5 3 8 24\ndirect\n0.678412 0.650779 0.333390 Li\n0.652580 0.677567 0.083806 Li\n0.677214 0.652042 0.834324 Li\n0.651510 0.678959 0.584117 Li\n0.351112 0.337735 0.208084 Li\n0.337622 0.348043 0.458675 Li\n0.346499 0.337177 0.708438 Li\n0.337004 0.346250 0.958678 Li\n0.670695 0.002971 0.441417 Mn\n0.671868 0.006558 0.941929 Mn\n0.322724 0.002921 0.566753 Mn\n0.002784 0.325520 0.315944 Mn\n0.003057 0.668173 0.692667 Mn\n0.315581 0.998033 0.067218 Fe\n0.005849 0.319278 0.816526 Fe\n0.002727 0.667458 0.190868 Fe\n0.996686 0.337582 0.063641 B\n0.997805 0.341526 0.563016 B\n0.667461 0.008197 0.186899 B\n0.666158 0.004214 0.688679 B\n0.340027 0.996319 0.311853 B\n0.339057 0.996746 0.813303 B\n0.004016 0.665898 0.437843 B\n0.005130 0.667450 0.937905 B\n0.931651 0.257718 0.206760 O\n0.929423 0.245937 0.709638 O\n0.741334 0.072574 0.049443 O\n0.978670 0.584425 0.082582 O\n0.746720 0.070502 0.547898 O\n0.966820 0.578708 0.583851 O\n0.418209 0.031178 0.172852 O\n0.730813 0.641436 0.430424 O\n0.421877 0.036415 0.673369 O\n0.730849 0.643210 0.930778 O\n0.655624 0.739887 0.180773 O\n0.642095 0.730266 0.681035 O\n0.368797 0.271874 0.305037 O\n0.359238 0.270194 0.806506 O\n0.270574 0.358186 0.057072 O\n0.578217 0.967086 0.332834 O\n0.272666 0.371087 0.555751 O\n0.585071 0.978192 0.832125 O\n0.037699 0.422901 0.422395 O\n0.037532 0.423822 0.922373 O\n0.247136 0.929837 0.459056 O\n0.247475 0.929936 0.959272 O\n0.068897 0.746612 0.296637 O\n0.070233 0.741822 0.799372 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.2224168527008095,
"density_atomic": 0.09620480183362014,
"volume": 498.93559453521704,
"volume_molar": 6.259709125969507,
"formula_full": "Li8 Mn5 Fe3 B8 O24",
"formula_reduced": "Li8Mn5Fe3(BO3)8",
"formula_anonymous": "A3B5C8D8E24",
"energy": -375.84715814,
"energy_per_atom": -7.830149127916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.25115814,
"band_gap": 3.0615999999999994,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 37.0000012,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.947000Z",
"spacegroup": 1
}
]
}