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{
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{
"id": "mp-758875",
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"structure_string": "Cr8 O8 F8\n1.0\n3.062606 0.000000 0.000000\n0.000000 7.746251 0.000000\n0.000000 1.297698 11.777806\nCr O F\n8 8 8\ndirect\n0.750000 0.856424 0.862423 Cr\n0.250000 0.831929 0.515464 Cr\n0.750000 0.785515 0.284380 Cr\n0.750000 0.386346 0.922217 Cr\n0.250000 0.613654 0.077783 Cr\n0.250000 0.214485 0.715620 Cr\n0.750000 0.168071 0.484536 Cr\n0.250000 0.143576 0.137577 Cr\n0.750000 0.937837 0.421805 O\n0.750000 0.628026 0.957603 O\n0.250000 0.897918 0.204087 O\n0.250000 0.392714 0.817576 O\n0.750000 0.607286 0.182424 O\n0.750000 0.102082 0.795913 O\n0.250000 0.371974 0.042397 O\n0.250000 0.062163 0.578195 O\n0.250000 0.895960 0.963119 F\n0.250000 0.803745 0.769294 F\n0.750000 0.717669 0.598564 F\n0.250000 0.665729 0.390717 F\n0.750000 0.334271 0.609283 F\n0.250000 0.282331 0.401436 F\n0.750000 0.196255 0.230706 F\n0.750000 0.104040 0.036881 F\n",
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{
"id": "mp-1226587",
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"structure_string": "Ce1 U4 O10\n1.0\n-2.714303 -2.714303 -0.000000\n0.000000 2.714303 -2.714303\n10.852616 -8.138315 -8.138315\nCe U O\n1 4 10\ndirect\n-0.000000 -0.000000 -0.000000 Ce\n0.800053 0.400026 0.200079 U\n0.599752 0.799876 0.399628 U\n0.400248 0.200124 0.600372 U\n0.199947 0.599974 0.799921 U\n0.895430 0.947715 0.843144 O\n0.100122 0.550061 0.650184 O\n0.299923 0.149962 0.449885 O\n0.704755 0.352378 0.057133 O\n0.500583 0.750292 0.250875 O\n0.295245 0.647622 0.942867 O\n0.499417 0.249708 0.749125 O\n0.700077 0.850038 0.550115 O\n0.104570 0.052285 0.156856 O\n0.899878 0.449939 0.349816 O\n",
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"formula_full": "Ce1 U4 O10",
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},
{
"id": "mp-754301",
"created_at": "2022-09-04T14:39:42.765821Z",
"structure_string": "Li5 Ti2 V5 O12\n1.0\n5.210100 0.231163 -0.150668\n2.482260 4.586608 0.150668\n-0.712429 1.137509 9.959051\nLi Ti V O\n5 2 5 12\ndirect\n0.159122 0.670905 0.505398 Li\n0.324846 0.835347 0.994514 Li\n0.670905 0.159122 0.994602 Li\n0.835347 0.324846 0.505486 Li\n0.919508 0.919508 0.750000 Li\n0.251946 0.251946 0.750000 Ti\n0.750860 0.750860 0.250000 Ti\n0.996864 0.505680 0.995553 V\n0.505680 0.996864 0.504447 V\n0.422162 0.422162 0.250000 V\n0.579674 0.579674 0.750000 V\n0.082874 0.082874 0.250000 V\n0.965760 0.219899 0.865245 O\n0.219899 0.965760 0.634755 O\n0.117664 0.387110 0.368374 O\n0.387110 0.117664 0.131626 O\n0.299636 0.517191 0.865678 O\n0.517191 0.299636 0.634322 O\n0.485024 0.705393 0.370950 O\n0.705393 0.485024 0.129050 O\n0.604027 0.881013 0.863940 O\n0.881013 0.604027 0.636060 O\n0.795766 0.021728 0.372333 O\n0.021728 0.795766 0.127667 O\n",
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"formula_full": "Li5 Ti2 V5 O12",
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{
"id": "mp-766530",
"created_at": "2022-09-04T14:39:42.853124Z",
"structure_string": "Li4 Fe4 Si6 O20\n1.0\n5.428517 0.000000 0.000000\n-2.688785 4.755290 0.000000\n-0.244899 -1.464572 16.865325\nLi Fe Si O\n4 4 6 20\ndirect\n0.567887 0.384807 0.232889 Li\n0.432181 0.607870 0.749535 Li\n0.346463 0.507871 0.451514 Li\n0.156340 0.495333 0.952271 Li\n0.992901 0.817454 0.421368 Fe\n0.821605 0.809675 0.919179 Fe\n0.000923 0.199313 0.586911 Fe\n0.186280 0.183858 0.088984 Fe\n0.863118 0.996460 0.251512 Si\n0.533954 0.838797 0.098553 Si\n0.315886 0.853341 0.596993 Si\n0.666026 0.154308 0.398403 Si\n0.481986 0.147994 0.901942 Si\n0.135584 0.999234 0.749974 Si\n0.810471 0.907579 0.044530 O\n0.910458 0.797467 0.308819 O\n0.611997 0.766562 0.185677 O\n0.860916 0.815103 0.801936 O\n0.370432 0.866608 0.412976 O\n0.663743 0.444205 0.428013 O\n0.939383 0.149187 0.441699 O\n0.484243 0.848324 0.906779 O\n0.258849 0.548483 0.061904 O\n0.724788 0.171977 0.300787 O\n0.775326 0.437290 0.932095 O\n0.226675 0.801758 0.692078 O\n0.295465 0.558568 0.562407 O\n0.077785 0.901423 0.548976 O\n0.490770 0.113847 0.107580 O\n0.628561 0.120116 0.592762 O\n0.134050 0.205106 0.203055 O\n0.419899 0.192092 0.810315 O\n0.113896 0.226901 0.698615 O\n0.206593 0.124571 0.949391 O\n",
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"elements": [
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],
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"density": 2.8211066133216223,
"density_atomic": 0.07809549695176284,
"volume": 435.364410588241,
"volume_molar": 7.711252242520064,
"formula_full": "Li4 Fe4 Si6 O20",
"formula_reduced": "Li2Fe2Si3O10",
"formula_anonymous": "A2B2C3D10",
"energy": -262.18970343,
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},
{
"id": "mp-1218313",
"created_at": "2022-09-04T14:39:42.769173Z",
"structure_string": "Sr1 La3 Mn2 Cr2 O12\n1.0\n2.776678 1.669650 4.495286\n-2.777052 1.669666 4.495511\n-2.777020 -8.092787 4.403274\nSr La Mn Cr O\n1 3 2 2 12\ndirect\n0.870722 0.254296 0.625012 Sr\n0.377657 0.247338 0.124997 La\n0.127038 0.747189 0.378028 La\n0.624732 0.751019 0.871972 La\n0.250666 0.499641 0.749818 Mn\n0.500539 0.999166 0.500173 Mn\n0.747683 0.502997 0.250046 Cr\n0.996976 0.002294 0.999972 Cr\n0.807260 0.817688 0.125002 O\n0.328014 0.797217 0.624900 O\n0.164572 0.252248 0.343584 O\n0.643184 0.257029 0.845130 O\n0.647948 0.701915 0.404881 O\n0.154108 0.679078 0.906422 O\n0.337017 0.749013 0.160414 O\n0.848078 0.749205 0.656712 O\n0.840537 0.323352 0.089616 O\n0.344125 0.308634 0.593251 O\n0.692986 0.184969 0.368850 O\n0.196159 0.175711 0.881218 O\n",
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"elements": [
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"volume": 242.87634379626095,
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"formula_full": "Sr1 La3 Mn2 Cr2 O12",
"formula_reduced": "SrLa3Mn2Cr2O12",
"formula_anonymous": "AB2C2D3E12",
"energy": -172.69604162000002,
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{
"id": "mp-21403",
"created_at": "2022-09-04T14:39:42.865493Z",
"structure_string": "Co1 Cu1 P2 O7\n1.0\n4.516650 -0.041232 -0.836329\n-1.202892 5.137788 -1.099868\n-0.050265 0.031606 5.373107\nCo Cu P O\n1 1 2 7\ndirect\n0.726811 0.097157 0.279866 Co\n0.728469 0.481333 0.907578 Cu\n0.314783 0.582613 0.401863 P\n0.131019 0.994135 0.809411 P\n0.504279 0.419358 0.538815 O\n0.957074 0.143068 0.648142 O\n0.489932 0.743736 0.253045 O\n0.007385 0.414066 0.218731 O\n0.443098 0.171094 0.974521 O\n0.940764 0.859397 0.975554 O\n0.216486 0.761142 0.628674 O\n",
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"formula_full": "Co1 Cu1 P2 O7",
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{
"id": "mp-1235109",
"created_at": "2022-09-04T14:39:42.597395Z",
"structure_string": "Ba2 Li1 Ni2 O4\n1.0\n5.049467 0.000000 0.000000\n0.000000 4.958152 -2.316616\n0.000000 0.107446 5.471603\nBa Li Ni O\n2 1 2 4\ndirect\n0.750000 0.352946 0.647054 Ba\n0.250000 0.636772 0.363228 Ba\n0.750000 0.724696 0.275304 Li\n0.509399 0.997543 0.002457 Ni\n0.990601 0.997543 0.002457 Ni\n0.750000 0.866692 0.651027 O\n0.250000 0.136587 0.311752 O\n0.750000 0.348973 0.133308 O\n0.250000 0.688248 0.863413 O\n",
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"formula_full": "Ba2 Li1 Ni2 O4",
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{
"id": "mp-1027860",
"created_at": "2022-09-04T14:39:42.782055Z",
"structure_string": "Cs1 Mg14 Fe1\n1.0\n6.457007 0.001586 -0.000118\n-3.227130 5.592837 0.000612\n-0.000195 0.001057 10.699525\nCs Mg Fe\n1 14 1\ndirect\n0.166614 0.333323 0.625000 Cs\n0.156604 0.828372 0.124995 Mg\n0.173181 0.836563 0.625001 Mg\n0.671642 0.343366 0.125007 Mg\n0.663436 0.326876 0.625000 Mg\n0.671732 0.828330 0.124997 Mg\n0.663403 0.836538 0.625000 Mg\n0.332792 0.167201 0.343405 Mg\n0.332779 0.167198 0.906592 Mg\n0.332800 0.665601 0.343431 Mg\n0.332802 0.665618 0.906575 Mg\n0.834401 0.167198 0.343426 Mg\n0.834406 0.167196 0.906571 Mg\n0.833353 0.666684 0.382631 Mg\n0.833353 0.666684 0.867369 Mg\n0.166702 0.333253 0.125000 Fe\n",
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"elements": [
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],
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"formula_full": "Cs1 Mg14 Fe1",
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{
"id": "mp-25884",
"created_at": "2022-09-04T14:39:42.783117Z",
"structure_string": "Fe6 P12 O40\n1.0\n5.125076 -6.706710 0.000000\n5.125076 6.706710 0.000000\n0.000000 0.000000 12.443746\nFe P O\n6 12 40\ndirect\n0.861319 0.861319 0.000000 Fe\n0.295211 0.704789 0.750000 Fe\n0.138681 0.138681 0.500000 Fe\n0.704789 0.295211 0.250000 Fe\n0.752718 0.247282 0.750000 Fe\n0.247282 0.752718 0.250000 Fe\n0.852052 0.260993 0.013576 P\n0.301280 0.175018 0.273635 P\n0.094531 0.365466 0.179973 P\n0.147948 0.739007 0.513576 P\n0.634534 0.905469 0.320027 P\n0.260993 0.852052 0.986424 P\n0.175018 0.301280 0.726365 P\n0.824982 0.698720 0.226365 P\n0.905469 0.634534 0.679973 P\n0.739007 0.147948 0.486424 P\n0.365466 0.094531 0.820027 P\n0.698720 0.824982 0.773635 P\n0.948612 0.331766 0.254564 O\n0.151073 0.921157 0.517587 O\n0.965123 0.640621 0.556939 O\n0.467426 0.266129 0.231045 O\n0.837829 0.323216 0.900424 O\n0.266129 0.467426 0.768955 O\n0.733871 0.532574 0.268955 O\n0.078843 0.848927 0.982413 O\n0.359379 0.034877 0.943061 O\n0.269645 0.990470 0.285015 O\n0.753860 0.741715 0.119007 O\n0.730355 0.009530 0.785015 O\n0.171533 0.210318 0.185298 O\n0.727935 0.306324 0.088881 O\n0.272065 0.693676 0.588881 O\n0.848927 0.078843 0.017587 O\n0.521915 0.226950 0.801684 O\n0.676784 0.162171 0.599576 O\n0.741715 0.753860 0.880993 O\n0.306324 0.727935 0.911119 O\n0.009530 0.730355 0.214985 O\n0.773050 0.478085 0.698316 O\n0.990470 0.269645 0.714985 O\n0.478085 0.773050 0.301684 O\n0.693676 0.272065 0.411119 O\n0.246140 0.258285 0.619007 O\n0.258285 0.246140 0.380993 O\n0.789682 0.828467 0.314702 O\n0.331766 0.948612 0.745436 O\n0.034877 0.359379 0.056939 O\n0.921157 0.151073 0.482413 O\n0.226950 0.521915 0.198316 O\n0.210318 0.171533 0.814702 O\n0.828467 0.789682 0.685298 O\n0.640621 0.965123 0.443061 O\n0.532574 0.733871 0.731045 O\n0.162171 0.676784 0.400424 O\n0.668234 0.051388 0.245436 O\n0.323216 0.837829 0.099576 O\n0.051388 0.668234 0.754564 O\n",
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"volume": 855.442791693067,
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"formula_full": "Fe6 P12 O40",
"formula_reduced": "Fe3(P3O10)2",
"formula_anonymous": "A3B6C20",
"energy": -451.09339293,
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{
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"structure_string": "Mn6 Fe2 N6\n1.0\n6.627190 -0.007377 0.000000\n-3.319892 5.728146 0.000000\n0.000000 0.000000 3.947458\nMn Fe N\n6 2 6\ndirect\n0.828967 0.656144 0.250000 Mn\n0.826961 0.171275 0.250000 Mn\n0.344464 0.173045 0.250000 Mn\n0.171033 0.343856 0.750000 Mn\n0.173039 0.828725 0.750000 Mn\n0.655536 0.826955 0.750000 Mn\n0.667022 0.333860 0.750000 Fe\n0.332978 0.666140 0.250000 Fe\n0.827057 0.652943 0.750000 N\n0.825224 0.173131 0.750000 N\n0.347544 0.175300 0.750000 N\n0.172943 0.347057 0.250000 N\n0.174776 0.826869 0.250000 N\n0.652456 0.824700 0.250000 N\n",
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"elements": [
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],
"chemical_system": "Fe-Mn-N",
"density": 5.825377747917233,
"density_atomic": 0.09348615376155213,
"volume": 149.7547972260011,
"volume_molar": 6.441746202715973,
"formula_full": "Mn6 Fe2 N6",
"formula_reduced": "Mn3FeN3",
"formula_anonymous": "AB3C3",
"energy": -126.61567307,
"energy_per_atom": -9.043976647857143,
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"is_stable": null,
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"formation_energy": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:41.035000Z",
"spacegroup": 194
},
{
"id": "mp-1080791",
"created_at": "2022-09-04T14:39:42.559804Z",
"structure_string": "U2 Cu2 Bi4\n1.0\n4.571251 0.000000 0.000000\n0.000000 4.571251 0.000000\n0.000000 0.000000 9.256990\nU Cu Bi\n2 2 4\ndirect\n0.000000 0.500000 0.725397 U\n0.500000 0.000000 0.274603 U\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.000000 Bi\n0.000000 0.500000 0.320467 Bi\n0.500000 0.000000 0.679533 Bi\n",
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"elements": [
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],
"chemical_system": "Bi-Cu-U",
"density": 12.353542519314754,
"density_atomic": 0.04135709787727851,
"volume": 193.4371706578372,
"volume_molar": 14.561323373970469,
"formula_full": "U2 Cu2 Bi4",
"formula_reduced": "UCuBi2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:34.693000Z",
"spacegroup": 129
},
{
"id": "mp-1102941",
"created_at": "2022-09-04T14:39:43.084465Z",
"structure_string": "P4 N8\n1.0\n4.796738 0.000000 0.000000\n0.000000 4.798109 0.000000\n0.000000 0.000000 7.496135\nP N\n4 8\ndirect\n0.493907 0.738941 0.625135 P\n0.006093 0.261059 0.125135 P\n0.506093 0.238941 0.874865 P\n0.993907 0.761059 0.374865 P\n0.736568 0.642952 0.490582 N\n0.763432 0.357048 0.990582 N\n0.263432 0.142952 0.009418 N\n0.236568 0.857048 0.509418 N\n0.392670 0.475097 0.740813 N\n0.107330 0.524903 0.240813 N\n0.607330 0.975097 0.759187 N\n0.892670 0.024903 0.259187 N\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"N"
],
"chemical_system": "N-P",
"density": 2.2709788200173135,
"density_atomic": 0.06955490139625206,
"volume": 172.52558423793,
"volume_molar": 8.65811127485043,
"formula_full": "P4 N8",
"formula_reduced": "PN2",
"formula_anonymous": "AB2",
"energy": -88.68229577000001,
"energy_per_atom": -7.3901913141666675,
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"energy_uncorrected": -85.79429577,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:33.322000Z",
"spacegroup": 19
}
]
}