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{
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{
"id": "mp-974023",
"created_at": "2022-09-04T14:39:08.237654Z",
"structure_string": "In6 Cu2\n1.0\n3.523809 -6.103416 0.000000\n3.523809 6.103416 0.000000\n0.000000 0.000000 4.428760\nIn Cu\n6 2\ndirect\n0.180497 0.360995 0.250000 In\n0.639005 0.819503 0.250000 In\n0.180497 0.819503 0.250000 In\n0.819503 0.639005 0.750000 In\n0.360995 0.180497 0.750000 In\n0.819503 0.180497 0.750000 In\n0.333333 0.666667 0.750000 Cu\n0.666667 0.333333 0.250000 Cu\n",
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"formula_full": "In6 Cu2",
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{
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"structure_string": "Li4 Fe4 P4 C4 O28\n1.0\n8.263651 0.000000 0.000000\n-1.772176 8.093380 0.000000\n-0.475658 -0.631735 8.395708\nLi Fe P C O\n4 4 4 4 28\ndirect\n0.237532 0.987607 0.107337 Li\n0.605481 0.155907 0.282567 Li\n0.261149 0.511738 0.892976 Li\n0.768779 0.010186 0.886965 Li\n0.474333 0.718953 0.334306 Fe\n0.979482 0.225507 0.337534 Fe\n0.024853 0.772276 0.660784 Fe\n0.523454 0.276583 0.667036 Fe\n0.754873 0.504313 0.423456 P\n0.263110 0.008435 0.421576 P\n0.737186 0.989018 0.576071 P\n0.238512 0.492285 0.579031 P\n0.528426 0.777089 0.046465 C\n0.019889 0.277844 0.047303 C\n0.977956 0.730664 0.954984 C\n0.480459 0.216997 0.953978 C\n0.408683 0.655103 0.074007 O\n0.902422 0.153621 0.076768 O\n0.948521 0.699132 0.096932 O\n0.607765 0.862358 0.174667 O\n0.456001 0.170486 0.092062 O\n0.101871 0.361924 0.174147 O\n0.625540 0.567238 0.319643 O\n0.798371 0.360057 0.319354 O\n0.321206 0.882908 0.304709 O\n0.135442 0.073682 0.313644 O\n0.908388 0.643993 0.474326 O\n0.801001 0.066021 0.421735 O\n0.308847 0.565294 0.427915 O\n0.419466 0.152086 0.468973 O\n0.587309 0.845387 0.522204 O\n0.682948 0.438042 0.579187 O\n0.190601 0.936419 0.570717 O\n0.090173 0.346365 0.524455 O\n0.869516 0.928224 0.679363 O\n0.180443 0.619162 0.692898 O\n0.680732 0.116369 0.690973 O\n0.365453 0.428725 0.687643 O\n0.889868 0.642313 0.836606 O\n0.570452 0.819492 0.911707 O\n0.387688 0.141845 0.828571 O\n0.061055 0.317335 0.911649 O\n0.594824 0.337922 0.915248 O\n0.096701 0.851849 0.921711 O\n",
"nsites": 44,
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"elements": [
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],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.5759679814128065,
"density_atomic": 0.07835982398848394,
"volume": 561.5122362508931,
"volume_molar": 7.685240284466485,
"formula_full": "Li4 Fe4 P4 C4 O28",
"formula_reduced": "LiFePCO7",
"formula_anonymous": "ABCDE7",
"energy": -329.50642516,
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"updated_at": "2021-11-28T01:34:34.527000Z",
"spacegroup": 1
},
{
"id": "mp-1358627",
"created_at": "2022-09-04T14:39:08.244752Z",
"structure_string": "Ba4 Ce1 Eu3 Tl2 Cu4 O18\n1.0\n-3.882462 0.000000 0.000000\n-0.001526 -7.748122 0.000000\n1.941688 1.931255 15.694259\nBa Ce Eu Tl Cu O\n4 1 3 2 4 18\ndirect\n0.584825 0.707362 0.830239 Ba\n0.584842 0.207718 0.830144 Ba\n0.415387 0.292313 0.169180 Ba\n0.415033 0.792372 0.169771 Ba\n0.290213 0.354809 0.419562 Ce\n0.708327 0.144598 0.583568 Eu\n0.708270 0.647277 0.583548 Eu\n0.291162 0.854417 0.417489 Eu\n0.052155 0.999866 0.000088 Tl\n0.947094 0.500010 0.999919 Tl\n0.150058 0.424773 0.698684 Cu\n0.150774 0.925209 0.700579 Cu\n0.848398 0.575735 0.300990 Cu\n0.849933 0.074592 0.301164 Cu\n0.656317 0.421543 0.685870 O\n0.656730 0.922242 0.689122 O\n0.156301 0.672716 0.687795 O\n0.156282 0.171409 0.687879 O\n0.342255 0.572651 0.312920 O\n0.344180 0.083834 0.312946 O\n0.842198 0.328641 0.315089 O\n0.843826 0.827846 0.311905 O\n0.500206 0.250342 0.999905 O\n0.500313 0.749754 0.000216 O\n0.057586 0.466331 0.865152 O\n0.077106 0.966230 0.865599 O\n0.922798 0.533523 0.134781 O\n0.942637 0.033913 0.134771 O\n0.752905 0.373741 0.494495 O\n0.749444 0.875294 0.500951 O\n0.251309 0.616618 0.497848 O\n0.251137 0.132321 0.497833 O\n",
"nsites": 32,
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"elements": [
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"Eu",
"Tl",
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"O"
],
"chemical_system": "Ba-Ce-Cu-Eu-O-Tl",
"density": 7.3730791344182265,
"density_atomic": 0.06778061402228458,
"volume": 472.1113914589088,
"volume_molar": 8.884753918015658,
"formula_full": "Ba4 Ce1 Eu3 Tl2 Cu4 O18",
"formula_reduced": "Ba4CeEu3Tl2(Cu2O9)2",
"formula_anonymous": "AB2C3D4E4F18",
"energy": -224.29722887000003,
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"spacegroup": 1
},
{
"id": "mp-1174908",
"created_at": "2022-09-04T14:39:08.246729Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n-4.973154 0.000000 0.000000\n2.277293 4.471020 0.000000\n-0.381757 -1.843437 -9.604436\nLi Mn Co O\n7 2 3 12\ndirect\n0.178201 0.091890 0.743402 Li\n0.497379 0.246397 0.256536 Li\n0.822981 0.408487 0.741252 Li\n0.502621 0.753603 0.743464 Li\n0.821799 0.908110 0.256598 Li\n0.177019 0.591513 0.258748 Li\n0.500000 0.000000 0.500000 Li\n0.169468 0.830354 0.000492 Mn\n0.830532 0.169646 0.999508 Mn\n0.163545 0.321189 0.503521 Co\n0.500000 0.500000 0.000000 Co\n0.836455 0.678811 0.496479 Co\n0.817370 0.785829 0.894793 O\n0.159229 0.976213 0.383648 O\n0.512606 0.147510 0.882032 O\n0.183239 0.480022 0.884940 O\n0.533218 0.625257 0.384576 O\n0.877345 0.322583 0.387273 O\n0.466782 0.374743 0.615424 O\n0.816761 0.519978 0.115060 O\n0.122655 0.677417 0.612727 O\n0.840771 0.023787 0.616352 O\n0.182630 0.214171 0.105207 O\n0.487394 0.852490 0.117968 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.099772973546503,
"density_atomic": 0.11238306032622047,
"volume": 213.55531634691104,
"volume_molar": 5.358584062864281,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.69804538,
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"updated_at": "2021-11-28T01:34:38.387000Z",
"spacegroup": 2
},
{
"id": "mp-1226032",
"created_at": "2022-09-04T14:39:08.254527Z",
"structure_string": "Co3 Sn2\n1.0\n-2.111244 -3.657364 0.000000\n-2.111244 3.657364 0.000000\n0.000000 0.000000 -5.066854\nCo Sn\n3 2\ndirect\n0.000011 0.999989 0.503643 Co\n0.000011 0.999989 0.996357 Co\n0.666642 0.333358 0.250000 Co\n0.666695 0.333305 0.750000 Sn\n0.333342 0.666658 0.250000 Sn\n",
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],
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"volume": 78.2483160698315,
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"formula_full": "Co3 Sn2",
"formula_reduced": "Co3Sn2",
"formula_anonymous": "A2B3",
"energy": -29.124473100000003,
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"spacegroup": 187
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{
"id": "mp-1201959",
"created_at": "2022-09-04T14:39:08.256148Z",
"structure_string": "Mn1 Tl2 P4 H8 O16\n1.0\n6.746332 0.001194 2.062150\n0.199892 7.573973 1.175696\n-0.115996 -0.029170 7.829361\nMn Tl P H O\n1 2 4 8 16\ndirect\n0.500000 0.500000 0.000000 Mn\n0.891862 0.276500 0.208393 Tl\n0.108138 0.723500 0.791607 Tl\n0.250704 0.807149 0.247933 P\n0.749296 0.192851 0.752067 P\n0.665914 0.737514 0.258782 P\n0.334086 0.262486 0.741218 P\n0.944104 0.733354 0.411056 H\n0.055896 0.266646 0.588944 H\n0.740598 0.959388 0.036970 H\n0.259402 0.040612 0.963030 H\n0.374398 0.301066 0.354895 H\n0.625602 0.698934 0.645105 H\n0.386983 0.174880 0.206811 H\n0.613017 0.825120 0.793189 H\n0.263005 0.998350 0.156448 O\n0.736995 0.001650 0.843552 O\n0.073540 0.782576 0.422358 O\n0.926460 0.217424 0.577642 O\n0.255390 0.669668 0.126492 O\n0.744610 0.330332 0.873508 O\n0.430705 0.771306 0.342718 O\n0.569295 0.228694 0.657281 O\n0.745320 0.674328 0.419037 O\n0.254680 0.325672 0.580963 O\n0.752089 0.923987 0.167223 O\n0.247911 0.076013 0.832777 O\n0.698244 0.612722 0.119022 O\n0.301756 0.387278 0.880978 O\n0.442485 0.281835 0.229506 O\n0.557515 0.718165 0.770494 O\n",
"nsites": 31,
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"formula_full": "Mn1 Tl2 P4 H8 O16",
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"spacegroup": 2
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{
"id": "mp-1102576",
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"structure_string": "Pr2 In8 Ni2\n1.0\n2.258673 -8.437169 0.000000\n2.258673 8.437169 0.000000\n0.000000 0.000000 7.254753\nPr In Ni\n2 8 2\ndirect\n0.881387 0.118613 0.750000 Pr\n0.118613 0.881387 0.250000 Pr\n0.500000 0.500000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.075352 0.924648 0.750000 In\n0.924648 0.075352 0.250000 In\n0.688920 0.311080 0.951786 In\n0.311080 0.688920 0.048214 In\n0.688920 0.311080 0.548214 In\n0.311080 0.688920 0.451786 In\n0.226367 0.773633 0.750000 Ni\n0.773633 0.226367 0.250000 Ni\n",
"nsites": 12,
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"elements": [
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],
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"density": 7.913673019452892,
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"volume": 276.5048383387804,
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"formula_full": "Pr2 In8 Ni2",
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"formula_anonymous": "ABC4",
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"spacegroup": 63
},
{
"id": "mp-560660",
"created_at": "2022-09-04T14:39:06.831610Z",
"structure_string": "Ba8 Eu8 Zn6 Pt2 O30\n1.0\n5.911033 -10.238210 0.000000\n5.911033 10.238210 0.000000\n0.000000 0.000000 6.852625\nBa Eu Zn Pt O\n8 8 6 2 30\ndirect\n0.333333 0.666667 0.332139 Ba\n0.340400 0.170200 0.161444 Ba\n0.829800 0.170200 0.161444 Ba\n0.170200 0.829800 0.661444 Ba\n0.659600 0.829800 0.661444 Ba\n0.666667 0.333333 0.832139 Ba\n0.170200 0.340400 0.661444 Ba\n0.829800 0.659600 0.161444 Ba\n0.480202 0.519798 0.005869 Eu\n0.000000 0.000000 0.841419 Eu\n0.519798 0.480202 0.505869 Eu\n0.480202 0.960403 0.005869 Eu\n0.039597 0.519798 0.005869 Eu\n0.000000 0.000000 0.341419 Eu\n0.960403 0.480202 0.505869 Eu\n0.519798 0.039597 0.505869 Eu\n0.172054 0.344108 0.174546 Zn\n0.172054 0.827946 0.174546 Zn\n0.827946 0.655892 0.674546 Zn\n0.827946 0.172054 0.674546 Zn\n0.655892 0.827946 0.174546 Zn\n0.344108 0.172054 0.674546 Zn\n0.666667 0.333333 0.316626 Pt\n0.333333 0.666667 0.816626 Pt\n0.942285 0.337673 0.802890 O\n0.168115 0.084058 0.572823 O\n0.415131 0.830262 0.655785 O\n0.251673 0.748327 0.987509 O\n0.604612 0.662327 0.302890 O\n0.337673 0.942285 0.302890 O\n0.337673 0.395388 0.302890 O\n0.584869 0.169738 0.155785 O\n0.915942 0.084058 0.572823 O\n0.748327 0.496654 0.487509 O\n0.084058 0.915942 0.072823 O\n0.503346 0.251673 0.487509 O\n0.415131 0.584869 0.655785 O\n0.395388 0.057715 0.802890 O\n0.584869 0.415131 0.155785 O\n0.604612 0.942285 0.302890 O\n0.057715 0.662327 0.302890 O\n0.662327 0.057715 0.802890 O\n0.395388 0.337673 0.802890 O\n0.496654 0.748327 0.987509 O\n0.084058 0.168115 0.072823 O\n0.169738 0.584869 0.655785 O\n0.915942 0.831885 0.572823 O\n0.831885 0.915942 0.072823 O\n0.830262 0.415131 0.155785 O\n0.251673 0.503346 0.987509 O\n0.942285 0.604612 0.802890 O\n0.748327 0.251673 0.487509 O\n0.057715 0.395388 0.302890 O\n0.662327 0.604612 0.802890 O\n",
"nsites": 54,
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"density": 7.16119339178485,
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"volume": 829.4197628268884,
"volume_molar": 9.249782520128402,
"formula_full": "Ba8 Eu8 Zn6 Pt2 O30",
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"energy": -399.51620833,
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{
"id": "mp-1183662",
"created_at": "2022-09-04T14:39:08.267797Z",
"structure_string": "Cd6 Ga2\n1.0\n3.194609 -5.533224 0.000000\n3.194609 5.533224 0.000000\n0.000000 0.000000 5.057627\nCd Ga\n6 2\ndirect\n0.167966 0.335932 0.250000 Cd\n0.664068 0.832034 0.250000 Cd\n0.167966 0.832034 0.250000 Cd\n0.832034 0.664068 0.750000 Cd\n0.335932 0.167966 0.750000 Cd\n0.832034 0.167966 0.750000 Cd\n0.333333 0.666667 0.750000 Ga\n0.666667 0.333333 0.250000 Ga\n",
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{
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{
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{
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"created_at": "2022-09-04T14:39:09.348734Z",
"structure_string": "Ti1 Mn1 Ir2\n1.0\n-4.548880 5.268091 7.429943\n4.548880 -5.268091 7.429943\n4.548880 5.268091 -7.429943\nTi Mn Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Mn\n0.000000 0.229716 0.229716 Ir\n0.000000 0.770284 0.770284 Ir\n",
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]
}