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{
"id": "mp-27352",
"created_at": "2022-09-04T14:39:17.890841Z",
"structure_string": "Sr4 Ag24 O16\n1.0\n6.612018 0.000000 0.000000\n0.000000 9.090862 0.000000\n0.000000 0.000000 12.616277\nSr Ag O\n4 24 16\ndirect\n0.250000 0.880534 0.500000 Sr\n0.250000 0.619466 0.000000 Sr\n0.750000 0.119466 0.500000 Sr\n0.750000 0.380534 0.000000 Sr\n0.422583 0.539494 0.739185 Ag\n0.922583 0.460506 0.739185 Ag\n0.922583 0.039494 0.760815 Ag\n0.577417 0.460506 0.260815 Ag\n0.409653 0.750000 0.250000 Ag\n0.090347 0.750000 0.750000 Ag\n0.590347 0.250000 0.750000 Ag\n0.909653 0.250000 0.250000 Ag\n0.422583 0.960506 0.760815 Ag\n0.077417 0.539494 0.260815 Ag\n0.077417 0.960506 0.239185 Ag\n0.291410 0.235940 0.377972 Ag\n0.291410 0.264060 0.122028 Ag\n0.208590 0.235940 0.622028 Ag\n0.208590 0.264060 0.877972 Ag\n0.708590 0.764060 0.622028 Ag\n0.708590 0.735940 0.877972 Ag\n0.791410 0.764060 0.377972 Ag\n0.791410 0.735940 0.122028 Ag\n0.500000 0.500000 0.500000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.577417 0.039494 0.239185 Ag\n0.590438 0.326633 0.397029 O\n0.545713 0.583102 0.119097 O\n0.545713 0.916898 0.380903 O\n0.954287 0.583102 0.880903 O\n0.590438 0.173367 0.102971 O\n0.909562 0.326633 0.602971 O\n0.909562 0.173367 0.897029 O\n0.409562 0.673367 0.602971 O\n0.409562 0.826633 0.897029 O\n0.954287 0.916898 0.619097 O\n0.090438 0.673367 0.397029 O\n0.045713 0.083102 0.380903 O\n0.045713 0.416898 0.119097 O\n0.454287 0.083102 0.619097 O\n0.454287 0.416898 0.880903 O\n0.090438 0.826633 0.102971 O\n",
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"formula_full": "Sr4 Ag24 O16",
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{
"id": "mp-1070137",
"created_at": "2022-09-04T14:39:17.895124Z",
"structure_string": "Ba1 Si3 Pd1\n1.0\n-2.211572 2.211572 5.186503\n2.211572 -2.211572 5.186503\n2.211572 2.211572 -5.186503\nBa Si Pd\n1 3 1\ndirect\n0.614882 0.614882 0.000000 Ba\n0.003851 0.003851 0.000000 Si\n0.368471 0.868471 0.500000 Si\n0.868471 0.368471 0.500000 Si\n0.261025 0.261025 0.000000 Pd\n",
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"density": 5.36773151414181,
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"formula_full": "Ba1 Si3 Pd1",
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"spacegroup": 107
},
{
"id": "mp-760701",
"created_at": "2022-09-04T14:39:18.016879Z",
"structure_string": "Li4 Nb4 O12\n1.0\n4.447636 2.836878 0.000000\n-4.447636 2.836878 0.000000\n0.000000 0.635792 10.025211\nLi Nb O\n4 4 12\ndirect\n0.370998 0.629002 0.250000 Li\n0.256609 0.743391 0.750000 Li\n0.743391 0.256609 0.250000 Li\n0.629002 0.370998 0.750000 Li\n0.677039 0.823792 0.512370 Nb\n0.176208 0.322961 0.987630 Nb\n0.322961 0.176208 0.487630 Nb\n0.823792 0.677039 0.012370 Nb\n0.003034 0.159986 0.399533 O\n0.840014 0.996966 0.100467 O\n0.517768 0.607785 0.882745 O\n0.392215 0.482232 0.617255 O\n0.554261 0.053527 0.624083 O\n0.445739 0.946473 0.375917 O\n0.053527 0.554261 0.124083 O\n0.946473 0.445739 0.875917 O\n0.159986 0.003034 0.899533 O\n0.996966 0.840014 0.600467 O\n0.607785 0.517768 0.382745 O\n0.482232 0.392215 0.117255 O\n",
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"formula_full": "Li4 Nb4 O12",
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"spacegroup": 15
},
{
"id": "mp-1178049",
"created_at": "2022-09-04T14:39:17.883933Z",
"structure_string": "Li8 Al4 Co4 O16\n1.0\n5.015538 0.000000 0.000000\n0.000000 6.258780 0.000000\n0.000000 0.000000 10.974327\nLi Al Co O\n8 4 4 16\ndirect\n0.181923 0.000730 0.586173 Li\n0.318077 0.000730 0.086173 Li\n0.318077 0.499270 0.086173 Li\n0.181923 0.499270 0.586173 Li\n0.681923 0.500730 0.913827 Li\n0.818077 0.500730 0.413827 Li\n0.818077 0.999270 0.413827 Li\n0.681923 0.999270 0.913827 Li\n0.673065 0.250000 0.669764 Al\n0.826935 0.250000 0.169764 Al\n0.326935 0.750000 0.330236 Al\n0.173065 0.750000 0.830236 Al\n0.177637 0.250000 0.837772 Co\n0.322363 0.250000 0.337772 Co\n0.677637 0.750000 0.662228 Co\n0.822363 0.750000 0.162228 Co\n0.776242 0.011305 0.592948 O\n0.723758 0.011305 0.092948 O\n0.316686 0.250000 0.676605 O\n0.699382 0.250000 0.322131 O\n0.183314 0.250000 0.176605 O\n0.800618 0.250000 0.822131 O\n0.723758 0.488695 0.092948 O\n0.776242 0.488695 0.592948 O\n0.223758 0.511305 0.407052 O\n0.276242 0.511305 0.907052 O\n0.683314 0.750000 0.323395 O\n0.816686 0.750000 0.823395 O\n0.300618 0.750000 0.677869 O\n0.199382 0.750000 0.177869 O\n0.223758 0.988695 0.407052 O\n0.276242 0.988695 0.907052 O\n",
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"elements": [
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],
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"density_atomic": 0.09288912467569091,
"volume": 344.4967331937234,
"volume_molar": 6.483149433289896,
"formula_full": "Li8 Al4 Co4 O16",
"formula_reduced": "Li2AlCoO4",
"formula_anonymous": "ABC2D4",
"energy": -212.72884471,
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{
"id": "mp-34139",
"created_at": "2022-09-04T14:39:17.885813Z",
"structure_string": "Mn4 Cr2 O8\n1.0\n-0.060445 5.991427 -0.010515\n-2.901984 -2.901133 4.495950\n5.991871 -0.060664 -0.010485\nMn Cr O\n4 2 8\ndirect\n0.375884 0.750798 0.124650 Mn\n0.755067 0.499858 0.245598 Mn\n0.874554 0.251077 0.625821 Mn\n0.995537 0.999776 0.004624 Mn\n0.374151 0.249782 0.625311 Cr\n0.375629 0.749956 0.624266 Cr\n0.594042 0.752450 0.370969 O\n0.627550 0.247457 0.407635 O\n0.157646 0.747626 0.877782 O\n0.120785 0.252362 0.844002 O\n0.169689 0.793843 0.388490 O\n0.138507 0.294056 0.419796 O\n0.580405 0.705405 0.860578 O\n0.610555 0.205551 0.830478 O\n",
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"density": 4.658658969314701,
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"volume": 161.0187020471734,
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"formula_full": "Mn4 Cr2 O8",
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{
"id": "mp-1100149",
"created_at": "2022-09-04T14:39:17.914783Z",
"structure_string": "Cs1 Rb1 Mg6\n1.0\n3.185670 -8.361789 0.000000\n3.185670 8.361789 0.000000\n0.000000 0.000000 5.549269\nCs Rb Mg\n1 1 6\ndirect\n0.314564 0.685436 0.500000 Cs\n0.815688 0.184312 0.500000 Rb\n0.323397 0.174441 0.500000 Mg\n0.825559 0.676603 0.500000 Mg\n0.220592 0.272171 0.000000 Mg\n0.727829 0.779408 0.000000 Mg\n0.638466 0.361534 0.000000 Mg\n0.133908 0.866092 0.000000 Mg\n",
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"density": 2.0456303250030876,
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"formula_full": "Cs1 Rb1 Mg6",
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{
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"structure_string": "Ca2 F2\n1.0\n1.976610 -3.423589 0.000000\n1.976610 3.423589 0.000000\n0.000000 0.000000 6.436368\nCa F\n2 2\ndirect\n0.666667 0.333333 0.499877 Ca\n0.333333 0.666667 0.999877 Ca\n0.666667 0.333333 0.875123 F\n0.333333 0.666667 0.375123 F\n",
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{
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{
"id": "mp-1098218",
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"structure_string": "Mg30 Cu1 Si1 O32\n1.0\n8.523964 0.000000 0.000000\n0.000000 8.523964 0.000000\n0.000000 0.000000 8.570066\nMg Cu Si O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.248966 0.245304 Mg\n0.000000 0.248966 0.754696 Mg\n0.000000 0.751034 0.245304 Mg\n0.000000 0.751034 0.754696 Mg\n0.500000 0.249829 0.248457 Mg\n0.500000 0.249829 0.751543 Mg\n0.500000 0.750171 0.248457 Mg\n0.500000 0.750171 0.751543 Mg\n0.248966 0.000000 0.245304 Mg\n0.248966 0.000000 0.754696 Mg\n0.249829 0.500000 0.248457 Mg\n0.249829 0.500000 0.751543 Mg\n0.751034 0.000000 0.245304 Mg\n0.751034 0.000000 0.754696 Mg\n0.750171 0.500000 0.248457 Mg\n0.750171 0.500000 0.751543 Mg\n0.248022 0.248022 0.000000 Mg\n0.250655 0.250655 0.500000 Mg\n0.248022 0.751978 0.000000 Mg\n0.250655 0.749345 0.500000 Mg\n0.751978 0.248022 0.000000 Mg\n0.749345 0.250655 0.500000 Mg\n0.751978 0.751978 0.000000 Mg\n0.749345 0.749345 0.500000 Mg\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Si\n0.261861 0.000000 0.000000 O\n0.227002 0.000000 0.500000 O\n0.251375 0.500000 0.000000 O\n0.247086 0.500000 0.500000 O\n0.738139 0.000000 0.000000 O\n0.772998 0.000000 0.500000 O\n0.748625 0.500000 0.000000 O\n0.752914 0.500000 0.500000 O\n0.248836 0.248836 0.251247 O\n0.248836 0.248836 0.748753 O\n0.248836 0.751164 0.251247 O\n0.248836 0.751164 0.748753 O\n0.751164 0.248836 0.251247 O\n0.751164 0.248836 0.748753 O\n0.751164 0.751164 0.251247 O\n0.751164 0.751164 0.748753 O\n0.000000 0.000000 0.294908 O\n0.000000 0.000000 0.705092 O\n0.000000 0.500000 0.256748 O\n0.000000 0.500000 0.743252 O\n0.500000 0.000000 0.256748 O\n0.500000 0.000000 0.743252 O\n0.500000 0.500000 0.252375 O\n0.500000 0.500000 0.747625 O\n0.000000 0.261861 0.000000 O\n0.000000 0.227002 0.500000 O\n0.000000 0.738139 0.000000 O\n0.000000 0.772998 0.500000 O\n0.500000 0.251375 0.000000 O\n0.500000 0.247086 0.500000 O\n0.500000 0.748625 0.000000 O\n0.500000 0.752914 0.500000 O\n",
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{
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"structure_string": "Ir1 Os1 Ru1\n1.0\n1.363628 -2.361872 0.000000\n1.363628 2.361872 0.000000\n0.000000 0.000000 6.673513\nIr Os Ru\n1 1 1\ndirect\n0.000000 0.000000 0.000769 Ir\n0.666667 0.333333 0.338124 Os\n0.333333 0.666667 0.661107 Ru\n",
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{
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"created_at": "2022-09-04T14:39:18.050163Z",
"structure_string": "Ba2 Li3 La3 Mo8 O32\n1.0\n5.410768 0.000000 0.000000\n2.656439 6.612683 0.000000\n0.118659 0.215593 19.507090\nBa Li La Mo O\n2 3 3 8 32\ndirect\n0.967673 0.056900 0.765360 Ba\n0.029639 0.944665 0.238155 Ba\n0.688842 0.626562 0.758159 Li\n0.312837 0.370832 0.243143 Li\n0.850416 0.289340 0.963081 Li\n0.857240 0.293884 0.536784 La\n0.147056 0.708790 0.028277 La\n0.142921 0.706559 0.465026 La\n0.562395 0.883350 0.905495 Mo\n0.556347 0.877492 0.595406 Mo\n0.434464 0.120828 0.093409 Mo\n0.444346 0.122285 0.404819 Mo\n0.273834 0.474754 0.656881 Mo\n0.261892 0.471533 0.846360 Mo\n0.727428 0.524875 0.344163 Mo\n0.740782 0.524536 0.154455 Mo\n0.290944 0.709485 0.679251 O\n0.001001 0.694590 0.815606 O\n0.707466 0.291908 0.320374 O\n0.998250 0.300557 0.185166 O\n0.606093 0.287319 0.638370 O\n0.112210 0.288178 0.857487 O\n0.394505 0.711737 0.361384 O\n0.896736 0.708130 0.141713 O\n0.102254 0.513278 0.571749 O\n0.391277 0.517031 0.927327 O\n0.900023 0.486362 0.428484 O\n0.607256 0.488586 0.074012 O\n0.061459 0.397760 0.710182 O\n0.518476 0.402705 0.779366 O\n0.934785 0.602344 0.288929 O\n0.478111 0.597421 0.219093 O\n0.454791 0.828021 0.823359 O\n0.719435 0.821669 0.674709 O\n0.544389 0.172174 0.175730 O\n0.281040 0.177856 0.325175 O\n0.691600 0.077926 0.891745 O\n0.235257 0.074329 0.606213 O\n0.302373 0.922726 0.108470 O\n0.765601 0.925445 0.393533 O\n0.271932 0.962163 0.961029 O\n0.768430 0.962961 0.538704 O\n0.727550 0.030419 0.040505 O\n0.232248 0.036668 0.460982 O\n0.812312 0.672133 0.949980 O\n0.528570 0.662737 0.547993 O\n0.193265 0.340911 0.052766 O\n0.472252 0.337286 0.451639 O\n",
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"nelements": 5,
"elements": [
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"Li",
"La",
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"O"
],
"chemical_system": "Ba-La-Li-Mo-O",
"density": 4.7385192997435555,
"density_atomic": 0.0687720757540838,
"volume": 697.9577026530231,
"volume_molar": 8.756665687297357,
"formula_full": "Ba2 Li3 La3 Mo8 O32",
"formula_reduced": "Ba2Li3La3(MoO4)8",
"formula_anonymous": "A2B3C3D8E32",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.3565278,
"band_gap": 2.509,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0191079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.461000Z",
"spacegroup": 1
},
{
"id": "mp-1106133",
"created_at": "2022-09-04T14:39:18.095751Z",
"structure_string": "Dy10 Ge6 C2\n1.0\n0.000000 0.000000 -6.442160\n-4.259709 -7.378033 0.000000\n-4.279845 7.389658 0.000000\nDy Ge C\n10 6 2\ndirect\n0.500017 0.333145 0.665876 Dy\n0.500017 0.667270 0.334124 Dy\n0.000017 0.666855 0.334124 Dy\n0.000017 0.332730 0.665876 Dy\n0.750186 0.220849 0.000000 Dy\n0.749877 0.778138 0.777436 Dy\n0.749877 0.000702 0.222564 Dy\n0.250186 0.779151 0.000000 Dy\n0.249877 0.221862 0.222564 Dy\n0.249877 0.999298 0.777436 Dy\n0.749305 0.592015 0.000000 Ge\n0.750360 0.407148 0.407244 Ge\n0.750360 0.999904 0.592756 Ge\n0.249305 0.407985 0.000000 Ge\n0.250360 0.592852 0.592756 Ge\n0.250360 0.000096 0.407244 Ge\n0.500000 0.000191 0.000000 C\n0.000000 0.999809 0.000000 C\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Dy",
"Ge",
"C"
],
"chemical_system": "C-Dy-Ge",
"density": 8.522711653226493,
"density_atomic": 0.04431227162181923,
"volume": 406.2080173551034,
"volume_molar": 13.590232546405309,
"formula_full": "Dy10 Ge6 C2",
"formula_reduced": "Dy5Ge3C",
"formula_anonymous": "AB3C5",
"energy": -105.24847463,
"energy_per_atom": -5.847137479444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.24847463,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0016177,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.457000Z",
"spacegroup": 193
}
]
}