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{
"id": "mp-1223023",
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{
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{
"id": "mp-1201383",
"created_at": "2022-09-04T14:41:25.026436Z",
"structure_string": "U4 Cu2 P4 O40\n1.0\n7.010662 0.000000 0.000000\n0.000000 7.010662 0.000000\n0.000000 0.000000 18.052325\nU Cu P O\n4 2 4 40\ndirect\n0.750000 0.750000 0.554357 U\n0.250000 0.250000 0.445643 U\n0.750000 0.750000 0.055830 U\n0.250000 0.250000 0.944170 U\n0.750000 0.750000 0.311465 Cu\n0.250000 0.250000 0.688535 Cu\n0.750000 0.250000 0.000000 P\n0.250000 0.750000 0.000000 P\n0.750000 0.250000 0.500000 P\n0.250000 0.750000 0.500000 P\n0.750000 0.750000 0.654803 O\n0.250000 0.250000 0.345197 O\n0.750000 0.750000 0.452842 O\n0.250000 0.250000 0.547158 O\n0.750000 0.750000 0.955704 O\n0.250000 0.250000 0.044296 O\n0.750000 0.750000 0.157089 O\n0.250000 0.250000 0.842911 O\n0.572743 0.250000 0.948894 O\n0.927257 0.250000 0.948894 O\n0.250000 0.572743 0.948894 O\n0.250000 0.927257 0.948894 O\n0.427257 0.750000 0.051106 O\n0.072743 0.750000 0.051106 O\n0.750000 0.427257 0.051106 O\n0.750000 0.072743 0.051106 O\n0.571571 0.250000 0.449734 O\n0.928429 0.250000 0.449734 O\n0.250000 0.571571 0.449734 O\n0.250000 0.928429 0.449734 O\n0.428429 0.750000 0.550266 O\n0.071571 0.750000 0.550266 O\n0.750000 0.428429 0.550266 O\n0.750000 0.071571 0.550266 O\n0.853219 0.853219 0.815901 O\n0.646781 0.853219 0.815901 O\n0.853219 0.646781 0.815901 O\n0.646781 0.646781 0.815901 O\n0.146781 0.146781 0.184099 O\n0.353219 0.146781 0.184099 O\n0.146781 0.353219 0.184099 O\n0.353219 0.353219 0.184099 O\n0.071588 0.071588 0.694924 O\n0.428412 0.071588 0.694924 O\n0.071588 0.428412 0.694924 O\n0.428412 0.428412 0.694924 O\n0.928412 0.928412 0.305076 O\n0.571588 0.928412 0.305076 O\n0.928412 0.571588 0.305076 O\n0.571588 0.571588 0.305076 O\n",
"nsites": 50,
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"elements": [
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"density": 3.449385810902416,
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"volume": 887.260611604706,
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"formula_full": "U4 Cu2 P4 O40",
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"energy": -331.74172732,
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"spacegroup": 129
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{
"id": "mp-1076521",
"created_at": "2022-09-04T14:41:25.030863Z",
"structure_string": "Ba4 Ti4 O10\n1.0\n-2.915706 2.916007 8.023949\n2.915706 -2.916007 8.023949\n2.915706 2.916007 -8.023949\nBa Ti O\n4 4 10\ndirect\n0.115943 0.118290 0.997654 Ba\n0.884057 0.881710 0.002346 Ba\n0.620636 0.618290 0.002346 Ba\n0.379364 0.381710 0.997654 Ba\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.287930 0.750000 0.537930 Ti\n0.712070 0.250000 0.462070 Ti\n0.746888 0.746888 0.500000 O\n0.253112 0.753112 0.000000 O\n0.746888 0.246888 0.000000 O\n0.253112 0.253112 0.500000 O\n0.110802 0.630498 0.480304 O\n0.889198 0.369502 0.519696 O\n0.650194 0.130498 0.519696 O\n0.349806 0.869502 0.480304 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
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"elements": [
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"density": 5.481287316437594,
"density_atomic": 0.0659617336263361,
"volume": 272.88548997161683,
"volume_molar": 9.129749066503583,
"formula_full": "Ba4 Ti4 O10",
"formula_reduced": "Ba2Ti2O5",
"formula_anonymous": "A2B2C5",
"energy": -146.44222118000002,
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"updated_at": "2021-11-28T01:35:21.738000Z",
"spacegroup": 74
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{
"id": "mp-1195874",
"created_at": "2022-09-04T14:41:24.394747Z",
"structure_string": "Mg4 C4 O24\n1.0\n5.363133 0.000000 0.000000\n0.000000 6.458120 0.000000\n0.000000 6.269910 11.600779\nMg C O\n4 4 24\ndirect\n0.597157 0.887077 0.356875 Mg\n0.902843 0.887077 0.856875 Mg\n0.402843 0.112923 0.643125 Mg\n0.097157 0.112923 0.143125 Mg\n0.637613 0.166423 0.084159 C\n0.862387 0.166423 0.584159 C\n0.362387 0.833577 0.915841 C\n0.137613 0.833577 0.415841 C\n0.583182 0.580476 0.326968 O\n0.916818 0.580476 0.826968 O\n0.416818 0.419524 0.673032 O\n0.083182 0.419524 0.173032 O\n0.578483 0.256525 0.332230 O\n0.921517 0.256525 0.832230 O\n0.421517 0.743475 0.667770 O\n0.078483 0.743475 0.167770 O\n0.913055 0.802639 0.445971 O\n0.586945 0.802639 0.945971 O\n0.086945 0.197361 0.554029 O\n0.413055 0.197361 0.054029 O\n0.713674 0.056221 0.191765 O\n0.786326 0.056221 0.691765 O\n0.286326 0.943779 0.808235 O\n0.213674 0.943779 0.308235 O\n0.329084 0.761294 0.485819 O\n0.170916 0.761294 0.985819 O\n0.670916 0.238706 0.514181 O\n0.829084 0.238706 0.014181 O\n0.790192 0.569135 0.672707 O\n0.709808 0.569135 0.172707 O\n0.209808 0.430865 0.327293 O\n0.290192 0.430865 0.827293 O\n",
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"elements": [
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"density": 2.187241916780357,
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"volume": 401.8017565378417,
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"formula_full": "Mg4 C4 O24",
"formula_reduced": "MgCO6",
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{
"id": "mp-1277077",
"created_at": "2022-09-04T14:41:24.097143Z",
"structure_string": "Sr2 Ca2 Mn4 O12\n1.0\n-2.707886 -2.707884 0.000002\n-2.703419 2.703447 -3.823553\n5.440409 -5.440455 -7.694590\nSr Ca Mn O\n2 2 4 12\ndirect\n0.499999 0.999908 0.251386 Sr\n0.499999 0.999927 0.751398 Sr\n0.500002 0.500053 0.011771 Ca\n0.499997 0.500051 0.511756 Ca\n0.999994 0.000020 0.502886 Mn\n0.000003 0.499923 0.756033 Mn\n0.000015 0.000014 0.002865 Mn\n0.999999 0.499914 0.255931 Mn\n0.500003 0.499999 0.240735 O\n0.499999 0.500009 0.740731 O\n0.500008 0.000067 0.998668 O\n0.500002 0.000058 0.498691 O\n0.999998 0.251537 0.373988 O\n0.999999 0.251641 0.873957 O\n0.999998 0.744499 0.120344 O\n0.999993 0.744585 0.620316 O\n0.999998 0.256503 0.119856 O\n0.999999 0.256415 0.619813 O\n0.999995 0.747465 0.374455 O\n0.999999 0.747413 0.874421 O\n",
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"formula_full": "Sr2 Ca2 Mn4 O12",
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"spacegroup": 25
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{
"id": "mp-1277185",
"created_at": "2022-09-04T14:41:24.402298Z",
"structure_string": "Al4 V8 O16\n1.0\n1.705363 4.865800 2.871233\n-5.130890 -0.015701 8.995908\n5.157432 0.026894 2.874429\nAl V O\n4 8 16\ndirect\n0.627650 0.308465 0.936647 Al\n0.625743 0.808727 0.434940 Al\n0.377065 0.188485 0.564978 Al\n0.373451 0.689713 0.062523 Al\n0.500363 0.498679 0.497204 V\n0.998613 0.498753 0.998904 V\n0.997265 0.751379 0.747969 V\n0.001164 0.999729 0.001025 V\n0.999942 0.497285 0.497011 V\n0.501074 0.999642 0.001666 V\n0.001787 0.999473 0.500936 V\n0.998141 0.258008 0.256808 V\n0.251570 0.126501 0.377009 O\n0.241897 0.631295 0.872817 O\n0.749129 0.373195 0.122386 O\n0.752591 0.870116 0.624367 O\n0.747058 0.371332 0.629783 O\n0.749735 0.872420 0.124720 O\n0.253243 0.371137 0.624805 O\n0.253077 0.874912 0.126109 O\n0.752947 0.128961 0.378092 O\n0.745618 0.629694 0.873503 O\n0.749100 0.123537 0.874683 O\n0.746524 0.626747 0.372667 O\n0.250323 0.128553 0.881971 O\n0.244318 0.629813 0.374709 O\n0.257955 0.371526 0.118643 O\n0.252657 0.871924 0.623124 O\n",
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"volume": 296.86201478534974,
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"formula_full": "Al4 V8 O16",
"formula_reduced": "AlV2O4",
"formula_anonymous": "AB2C4",
"energy": -243.62341772,
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{
"id": "mp-759749",
"created_at": "2022-09-04T14:41:25.169161Z",
"structure_string": "K4 Fe4 O8\n1.0\n-1.882098 -6.156657 -0.000380\n6.710425 -0.368626 -0.029661\n0.915208 -1.962433 6.544025\nK Fe O\n4 4 8\ndirect\n0.742208 0.656856 0.688235 K\n0.242211 0.656853 0.688233 K\n0.257790 0.343148 0.311766 K\n0.757793 0.343144 0.311765 K\n0.921885 0.866587 0.179103 Fe\n0.578115 0.133412 0.820893 Fe\n0.421885 0.866583 0.179109 Fe\n0.078112 0.133409 0.820887 Fe\n0.017161 0.165915 0.097204 O\n0.517158 0.165916 0.097206 O\n0.982844 0.834087 0.902802 O\n0.482839 0.834084 0.902794 O\n0.890497 0.242952 0.680842 O\n0.390498 0.242953 0.680842 O\n0.109504 0.757050 0.319158 O\n0.609501 0.757053 0.319160 O\n",
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"elements": [
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"density": 3.064062479835657,
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"volume": 275.1801800824242,
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"formula_full": "K4 Fe4 O8",
"formula_reduced": "KFeO2",
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"energy": -104.90246533,
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{
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{
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"structure_string": "Ca2 P2 H4 O12\n1.0\n7.649223 3.214564 0.000000\n-7.649223 3.214564 0.000000\n0.000000 2.850356 4.852323\nCa P H O\n2 2 4 12\ndirect\n0.834441 0.173411 0.749028 Ca\n0.173411 0.834441 0.249028 Ca\n0.325942 0.670303 0.738782 P\n0.670303 0.325942 0.238782 P\n0.281366 0.290933 0.397851 H\n0.290933 0.281366 0.897851 H\n0.185374 0.351730 0.221246 H\n0.351730 0.185374 0.721246 H\n0.608203 0.842700 0.514483 O\n0.842700 0.608203 0.014483 O\n0.377877 0.818620 0.898221 O\n0.818620 0.377877 0.398221 O\n0.189435 0.402882 0.917053 O\n0.402882 0.189435 0.417053 O\n0.169645 0.635937 0.601393 O\n0.635937 0.169645 0.101393 O\n0.185045 0.321642 0.402942 O\n0.321642 0.185045 0.902942 O\n0.693411 0.805104 0.158000 O\n0.805104 0.693411 0.658000 O\n",
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{
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{
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}