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{
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{
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"structure_string": "Ce4 Rh4 O12\n1.0\n5.420128 0.000000 0.000000\n0.000000 6.017370 0.000000\n0.000000 0.000000 7.726230\nCe Rh O\n4 4 12\ndirect\n0.031457 0.412988 0.250000 Ce\n0.968543 0.587012 0.750000 Ce\n0.531457 0.087012 0.750000 Ce\n0.468543 0.912988 0.250000 Ce\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.500000 0.500000 0.500000 Rh\n0.324430 0.189816 0.064013 O\n0.675570 0.810184 0.935987 O\n0.824430 0.310184 0.935987 O\n0.675570 0.810184 0.564013 O\n0.175570 0.689816 0.064013 O\n0.324430 0.189816 0.435987 O\n0.175570 0.689816 0.435987 O\n0.824430 0.310184 0.564013 O\n0.637701 0.552084 0.250000 O\n0.362299 0.447916 0.750000 O\n0.137701 0.947916 0.750000 O\n0.862299 0.052084 0.250000 O\n",
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"formula_full": "Ce4 Rh4 O12",
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"spacegroup": 62
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{
"id": "mp-755873",
"created_at": "2022-09-04T14:47:25.214002Z",
"structure_string": "Li3 Fe4 O3 F9\n1.0\n5.924157 0.000000 0.000000\n-1.001969 5.908578 0.000000\n-1.041143 -1.217361 5.866174\nLi Fe O F\n3 4 3 9\ndirect\n0.008559 0.993748 0.003217 Li\n0.868536 0.680723 0.392364 Li\n0.295258 0.601594 0.118589 Li\n0.666408 0.409873 0.845914 Fe\n0.141802 0.340776 0.617348 Fe\n0.606916 0.150059 0.347473 Fe\n0.392331 0.862532 0.681572 Fe\n0.398609 0.170817 0.579101 O\n0.417843 0.591758 0.806276 O\n0.819018 0.403138 0.588437 O\n0.680051 0.068543 0.894460 F\n0.104551 0.305940 0.927847 F\n0.936055 0.104403 0.317169 F\n0.186493 0.577038 0.404536 F\n0.070558 0.881382 0.690471 F\n0.571309 0.396921 0.170911 F\n0.605606 0.835662 0.449621 F\n0.888568 0.670942 0.047243 F\n0.341530 0.954153 0.117453 F\n",
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"formula_full": "Li3 Fe4 O3 F9",
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{
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"created_at": "2022-09-04T14:47:25.218879Z",
"structure_string": "Zr4 Co2 P2\n1.0\n3.660490 0.000000 0.000000\n0.000000 5.272492 0.000000\n0.000000 2.582509 6.964956\nZr Co P\n4 2 2\ndirect\n0.750000 0.774598 0.435784 Zr\n0.250000 0.225402 0.564216 Zr\n0.750000 0.292322 0.919443 Zr\n0.250000 0.707678 0.080557 Zr\n0.750000 0.353643 0.289411 Co\n0.250000 0.646357 0.710589 Co\n0.750000 0.858227 0.788701 P\n0.250000 0.141773 0.211299 P\n",
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],
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"formula_full": "Zr4 Co2 P2",
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{
"id": "mp-1094788",
"created_at": "2022-09-04T14:47:25.223369Z",
"structure_string": "Mg2 Zn2\n1.0\n1.539936 -2.667247 0.000000\n1.539936 2.667247 0.000000\n0.000000 0.000000 9.160490\nMg Zn\n2 2\ndirect\n0.333333 0.666667 0.643243 Mg\n0.666667 0.333333 0.356757 Mg\n0.666667 0.333333 0.889837 Zn\n0.333333 0.666667 0.110163 Zn\n",
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{
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"created_at": "2022-09-04T14:47:25.237607Z",
"structure_string": "Li4 Cr5 Co3 O16\n1.0\n-5.830961 0.000000 0.000000\n2.871325 5.082760 0.000000\n-0.067435 -0.139091 -9.495420\nLi Cr Co O\n4 5 3 16\ndirect\n0.325244 0.662600 0.892985 Li\n0.005848 0.997115 0.995889 Li\n0.006245 0.997615 0.497617 Li\n0.666486 0.332446 0.395826 Li\n0.168541 0.336321 0.209532 Cr\n0.341920 0.676075 0.484766 Cr\n0.663358 0.829541 0.208455 Cr\n0.833843 0.167193 0.708246 Cr\n0.656624 0.334102 0.982511 Cr\n0.171073 0.828201 0.220781 Co\n0.341035 0.169787 0.713565 Co\n0.835331 0.659998 0.716952 Co\n0.162157 0.326373 0.607802 O\n0.481575 0.522685 0.333396 O\n0.328680 0.668391 0.103174 O\n0.002483 0.999195 0.309455 O\n0.012879 0.010223 0.809446 O\n0.674964 0.843786 0.605366 O\n0.040491 0.509903 0.342638 O\n0.493949 0.962207 0.341006 O\n0.833205 0.163603 0.106412 O\n0.176351 0.849951 0.604826 O\n0.519605 0.040928 0.832155 O\n0.954312 0.473418 0.838405 O\n0.654751 0.324809 0.605788 O\n0.328925 0.178475 0.102507 O\n0.501159 0.465216 0.838382 O\n0.818666 0.669543 0.099955 O\n",
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"formula_full": "Li4 Cr5 Co3 O16",
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{
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"structure_string": "Na4 W4 O10\n1.0\n-2.840378 2.847875 7.880885\n2.840378 -2.847875 7.880885\n2.840378 2.847875 -7.880885\nNa W O\n4 4 10\ndirect\n0.630181 0.612667 0.026998 Na\n0.369819 0.396817 0.982486 Na\n0.085669 0.112667 0.982486 Na\n0.914331 0.896817 0.026998 Na\n0.500000 0.001915 0.501915 W\n0.000000 0.501915 0.501915 W\n0.601062 0.275693 0.376755 W\n0.398938 0.775693 0.674632 W\n0.775084 0.777438 0.502894 O\n0.224916 0.727810 0.002353 O\n0.774543 0.277438 0.002353 O\n0.225457 0.227810 0.502894 O\n0.539687 0.134125 0.409182 O\n0.460313 0.869495 0.594438 O\n0.224943 0.634125 0.594438 O\n0.775057 0.369495 0.409182 O\n0.709194 0.610174 0.819368 O\n0.290806 0.110174 0.900980 O\n",
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{
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"structure_string": "Li1 Ti4 O8\n1.0\n5.124226 -2.997125 0.000000\n5.124226 2.997125 0.000000\n3.371228 0.000000 4.886233\nLi Ti O\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.240021 0.789483 0.240021 O\n0.789483 0.240021 0.240021 O\n0.759979 0.759979 0.210517 O\n0.234934 0.234934 0.234934 O\n0.765066 0.765066 0.765066 O\n0.240021 0.240021 0.789483 O\n0.210517 0.759979 0.759979 O\n0.759979 0.210517 0.759979 O\n",
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{
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"created_at": "2022-09-04T14:47:25.255884Z",
"structure_string": "Lu2 Mg2 W2 S8\n1.0\n6.567508 0.000020 3.791934\n2.209462 6.167232 3.756804\n0.018459 -0.029965 7.551898\nLu Mg W S\n2 2 2 8\ndirect\n0.500008 0.500033 0.499972 Lu\n0.000014 0.499984 0.500005 Lu\n0.873221 0.876772 0.876777 Mg\n0.126774 0.123231 0.123226 Mg\n0.499989 0.500007 0.000002 W\n0.499996 0.999993 0.500009 W\n0.720100 0.751280 0.751305 S\n0.264747 0.241247 0.729272 S\n0.264735 0.729275 0.241242 S\n0.722689 0.248705 0.248706 S\n0.735236 0.270726 0.758758 S\n0.277319 0.751284 0.751290 S\n0.279902 0.248702 0.248701 S\n0.735275 0.758756 0.270734 S\n",
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{
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"volume_molar": 10.177055978376552,
"formula_full": "K4 Pd2 C8 O24",
"formula_reduced": "K2Pd(CO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -248.93435166,
"energy_per_atom": -6.550903991052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.07035166,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 7.8077509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.932000Z",
"spacegroup": 14
},
{
"id": "mp-12691",
"created_at": "2022-09-04T14:47:25.276137Z",
"structure_string": "Lu4 In2 Pd4\n1.0\n7.652922 0.000000 0.000000\n0.000000 7.652922 0.000000\n0.000000 0.000000 3.632389\nLu In Pd\n4 2 4\ndirect\n0.328501 0.828501 0.500000 Lu\n0.828501 0.671499 0.500000 Lu\n0.171499 0.328501 0.500000 Lu\n0.671499 0.171499 0.500000 Lu\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.371018 0.128982 0.000000 Pd\n0.871018 0.371018 0.000000 Pd\n0.128982 0.628982 0.000000 Pd\n0.628982 0.871018 0.000000 Pd\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Lu",
"In",
"Pd"
],
"chemical_system": "In-Lu-Pd",
"density": 10.57792387527369,
"density_atomic": 0.04700597597630787,
"volume": 212.7389080282098,
"volume_molar": 12.811436492745736,
"formula_full": "Lu4 In2 Pd4",
"formula_reduced": "Lu2InPd2",
"formula_anonymous": "AB2C2",
"energy": -53.19420239,
"energy_per_atom": -5.319420239,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.19420239,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:08.008000Z",
"spacegroup": 127
},
{
"id": "mp-759049",
"created_at": "2022-09-04T14:47:25.277195Z",
"structure_string": "Li1 Mn3 O4 F2\n1.0\n5.263595 0.269188 -0.189952\n-2.742640 1.138308 4.729778\n2.392387 -4.306635 0.092140\nLi Mn O F\n1 3 4 2\ndirect\n0.843803 0.622271 0.937671 Li\n0.151814 0.444904 0.147193 Mn\n0.353686 0.035968 0.318234 Mn\n0.669648 0.964730 0.652204 Mn\n0.066559 0.189808 0.382704 O\n0.510878 0.758552 0.295610 O\n0.272215 0.760127 0.948300 O\n0.779663 0.247382 0.023315 O\n0.434282 0.251641 0.720568 F\n0.917450 0.724619 0.574201 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 4.164417468100425,
"density_atomic": 0.09161187287004616,
"volume": 109.1561572394144,
"volume_molar": 6.5735374371644655,
"formula_full": "Li1 Mn3 O4 F2",
"formula_reduced": "LiMn3(O2F)2",
"formula_anonymous": "AB2C3D4",
"energy": -75.7784,
"energy_per_atom": -7.57784,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -67.1024,
"band_gap": 0.3506,
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"is_magnetic": true,
"total_magnetization": 11.9992401,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.585000Z",
"spacegroup": 1
}
]
}