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{
"id": "mp-1098122",
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{
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"structure_string": "Ce4 Se8\n1.0\n2.041259 3.544574 0.000000\n-4.090494 -0.004404 0.000000\n0.000000 0.000000 39.328855\nCe Se\n4 8\ndirect\n0.758302 0.516603 0.499850 Ce\n0.241698 0.483397 0.999850 Ce\n0.092270 0.184540 0.666597 Ce\n0.907730 0.815460 0.166597 Ce\n0.092590 0.185180 0.543071 Se\n0.907410 0.814820 0.043071 Se\n0.090683 0.181366 0.456868 Se\n0.909317 0.818634 0.956868 Se\n0.428945 0.857890 0.709662 Se\n0.571055 0.142110 0.209662 Se\n0.422582 0.845164 0.623452 Se\n0.577418 0.154836 0.123452 Se\n",
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{
"id": "mp-696217",
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"structure_string": "Na4 Cr4 O14\n1.0\n-7.048963 0.000000 0.000000\n0.610833 7.089655 0.000000\n-0.079286 -2.989143 -6.704080\nNa Cr O\n4 4 14\ndirect\n0.616129 0.268179 0.338848 Na\n0.383871 0.731821 0.661152 Na\n0.844748 0.132721 0.764702 Na\n0.155252 0.867279 0.235298 Na\n0.881738 0.655768 0.815533 Cr\n0.118262 0.344232 0.184467 Cr\n0.660730 0.762882 0.240800 Cr\n0.339270 0.237118 0.759200 Cr\n0.865780 0.420211 0.643330 O\n0.134220 0.579789 0.356670 O\n0.736926 0.796111 0.764484 O\n0.263074 0.203889 0.235516 O\n0.099590 0.765674 0.846203 O\n0.900410 0.234326 0.153797 O\n0.576758 0.601465 0.334921 O\n0.423242 0.398535 0.665079 O\n0.777335 0.964983 0.413337 O\n0.222665 0.035017 0.586663 O\n0.486942 0.841329 0.152196 O\n0.513058 0.158671 0.847804 O\n0.822791 0.642984 0.048740 O\n0.177209 0.357016 0.951260 O\n",
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"density": 2.596791325258464,
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"volume": 335.0344925513987,
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"formula_full": "Na4 Cr4 O14",
"formula_reduced": "Na2Cr2O7",
"formula_anonymous": "A2B2C7",
"energy": -153.90105483,
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"updated_at": "2021-11-28T01:38:12.178000Z",
"spacegroup": 2
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{
"id": "mp-766596",
"created_at": "2022-09-04T14:47:32.807745Z",
"structure_string": "Ti8 Si16 O48\n1.0\n5.323937 0.000000 0.000000\n0.000000 8.889430 0.000000\n0.000000 0.000000 18.213172\nTi Si O\n8 16 48\ndirect\n0.617903 0.638162 0.126174 Ti\n0.117903 0.861838 0.126174 Ti\n0.117903 0.361838 0.373826 Ti\n0.617903 0.138162 0.373826 Ti\n0.382097 0.861838 0.626174 Ti\n0.882097 0.638162 0.626174 Ti\n0.382097 0.361838 0.873826 Ti\n0.882097 0.138162 0.873826 Ti\n0.693502 0.331560 0.024378 Si\n0.193502 0.168440 0.024378 Si\n0.447176 0.333220 0.224850 Si\n0.947176 0.166780 0.224850 Si\n0.447176 0.833220 0.275150 Si\n0.947176 0.666780 0.275150 Si\n0.693502 0.831560 0.475622 Si\n0.193502 0.668440 0.475622 Si\n0.806498 0.331560 0.524378 Si\n0.306498 0.168440 0.524378 Si\n0.052824 0.333220 0.724850 Si\n0.552824 0.166780 0.724850 Si\n0.052824 0.833220 0.775150 Si\n0.552824 0.666780 0.775150 Si\n0.806498 0.831560 0.975622 Si\n0.306498 0.668440 0.975622 Si\n0.926466 0.231847 0.055007 O\n0.426466 0.268153 0.055007 O\n0.811910 0.815157 0.066371 O\n0.311910 0.684843 0.066371 O\n0.726111 0.502566 0.056483 O\n0.226111 0.997434 0.056483 O\n0.431491 0.819360 0.184173 O\n0.931491 0.680640 0.184173 O\n0.990167 0.995437 0.194060 O\n0.490167 0.504563 0.194060 O\n0.680237 0.231677 0.194866 O\n0.180237 0.268323 0.194866 O\n0.180237 0.768323 0.305134 O\n0.680237 0.731677 0.305134 O\n0.990167 0.495437 0.305940 O\n0.490167 0.004563 0.305940 O\n0.431491 0.319360 0.315827 O\n0.931491 0.180640 0.315827 O\n0.726111 0.002566 0.443517 O\n0.226111 0.497434 0.443517 O\n0.811910 0.315157 0.433629 O\n0.311910 0.184843 0.433629 O\n0.426466 0.768153 0.444993 O\n0.926466 0.731847 0.444993 O\n0.073534 0.268153 0.555007 O\n0.573534 0.231847 0.555007 O\n0.688090 0.815157 0.566371 O\n0.188090 0.684843 0.566371 O\n0.773889 0.502566 0.556483 O\n0.273889 0.997434 0.556483 O\n0.068509 0.819360 0.684173 O\n0.568509 0.680640 0.684173 O\n0.509833 0.995437 0.694060 O\n0.009833 0.504563 0.694060 O\n0.319763 0.268323 0.694866 O\n0.819763 0.231677 0.694866 O\n0.319763 0.768323 0.805134 O\n0.819763 0.731677 0.805134 O\n0.509833 0.495437 0.805940 O\n0.009833 0.004563 0.805940 O\n0.068509 0.319360 0.815827 O\n0.568509 0.180640 0.815827 O\n0.773889 0.002566 0.943517 O\n0.273889 0.497434 0.943517 O\n0.688090 0.315157 0.933629 O\n0.188090 0.184843 0.933629 O\n0.073534 0.768153 0.944993 O\n0.573534 0.731847 0.944993 O\n",
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"volume": 861.9705163559081,
"volume_molar": 7.209594139534945,
"formula_full": "Ti8 Si16 O48",
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"formula_anonymous": "AB2C6",
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"spacegroup": 61
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{
"id": "mp-19063",
"created_at": "2022-09-04T14:47:32.921672Z",
"structure_string": "Er4 Cr4 O12\n1.0\n5.267504 0.000000 0.000000\n0.000000 5.591760 0.000000\n0.000000 0.000000 7.621174\nEr Cr O\n4 4 12\ndirect\n0.020843 0.929910 0.750000 Er\n0.520843 0.570090 0.250000 Er\n0.479157 0.429910 0.750000 Er\n0.979157 0.070090 0.250000 Er\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.690475 0.304585 0.439489 O\n0.190475 0.195415 0.560511 O\n0.809525 0.804585 0.060511 O\n0.309525 0.695415 0.939489 O\n0.309525 0.695415 0.560511 O\n0.809525 0.804585 0.439489 O\n0.190475 0.195415 0.939489 O\n0.690475 0.304585 0.060511 O\n0.118661 0.455312 0.250000 O\n0.618661 0.044688 0.750000 O\n0.381339 0.955312 0.250000 O\n0.881339 0.544688 0.750000 O\n",
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"formula_full": "Er4 Cr4 O12",
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{
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"structure_string": "Ba4 Na2 Cu6 O12\n1.0\n0.000000 5.758036 7.312142\n4.251389 0.000000 7.312142\n4.251389 5.758036 0.000000\nBa Na Cu O\n4 2 6 12\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.768754 0.231246 0.768754 Ba\n0.231246 0.768754 0.231246 Ba\n0.330549 0.330549 0.669451 Na\n0.669451 0.669451 0.330549 Na\n0.300022 0.996827 0.699978 Cu\n0.003173 0.699978 0.996827 Cu\n0.996827 0.300022 0.003173 Cu\n0.699978 0.003173 0.300022 Cu\n0.690129 0.309871 0.309871 Cu\n0.309871 0.690129 0.690129 Cu\n0.683552 0.501834 0.092345 O\n0.722269 0.092345 0.501834 O\n0.092345 0.722269 0.683552 O\n0.501834 0.683552 0.722269 O\n0.316448 0.498166 0.907655 O\n0.277731 0.907655 0.498166 O\n0.305157 0.071602 0.928398 O\n0.498166 0.316448 0.277731 O\n0.071602 0.305157 0.694843 O\n0.928398 0.694843 0.305157 O\n0.694843 0.928398 0.071602 O\n0.907655 0.277731 0.316448 O\n",
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{
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{
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{
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"structure_string": "Cd8 Fe2 S10\n1.0\n2.073357 17.826776 0.000000\n-2.073357 17.826776 0.000000\n0.000000 0.086293 6.793962\nCd Fe S\n8 2 10\ndirect\n0.930303 0.930303 0.498185 Cd\n0.331889 0.331889 0.494448 Cd\n0.734544 0.734544 0.495149 Cd\n0.132795 0.132795 0.500558 Cd\n0.531874 0.531874 0.500309 Cd\n0.462152 0.462152 0.003039 Cd\n0.669568 0.669568 0.002367 Cd\n0.065662 0.065662 0.001427 Cd\n0.861386 0.861386 0.997376 Fe\n0.268629 0.268629 0.002864 Fe\n0.924405 0.924405 0.118420 S\n0.332128 0.332128 0.108687 S\n0.739653 0.739653 0.110375 S\n0.133556 0.133556 0.122093 S\n0.530313 0.530313 0.122527 S\n0.464457 0.464457 0.623334 S\n0.864035 0.864035 0.649853 S\n0.265717 0.265717 0.652362 S\n0.666718 0.666718 0.622571 S\n0.065446 0.065446 0.624056 S\n",
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{
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{
"id": "mp-1220259",
"created_at": "2022-09-04T14:47:32.273014Z",
"structure_string": "Nd3 Ga6 Co9\n1.0\n4.481890 -7.762860 0.000000\n4.481890 7.762860 0.000000\n0.000000 0.000000 3.979186\nNd Ga Co\n3 6 9\ndirect\n0.333333 0.666667 0.000000 Nd\n0.000000 0.000000 0.000000 Nd\n0.666667 0.333333 0.000000 Nd\n0.173821 0.826179 0.500000 Ga\n0.173821 0.347642 0.500000 Ga\n0.652358 0.826179 0.500000 Ga\n0.826179 0.173821 0.500000 Ga\n0.347642 0.173821 0.500000 Ga\n0.826179 0.652358 0.500000 Ga\n0.343941 0.000000 0.000000 Co\n0.000000 0.343941 0.000000 Co\n0.656059 0.656059 0.000000 Co\n0.000000 0.656059 0.000000 Co\n0.343941 0.343941 0.000000 Co\n0.656059 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Nd",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-Nd",
"density": 8.284782190867544,
"density_atomic": 0.06500777805323961,
"volume": 276.8899436196464,
"volume_molar": 9.263723419477637,
"formula_full": "Nd3 Ga6 Co9",
"formula_reduced": "NdGa2Co3",
"formula_anonymous": "AB2C3",
"energy": -101.81243468,
"energy_per_atom": -5.656246371111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.81243468,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.7979768,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.567000Z",
"spacegroup": 191
},
{
"id": "mp-755278",
"created_at": "2022-09-04T14:47:32.381276Z",
"structure_string": "Li4 V2 Cr2 O8\n1.0\n2.231494 4.792137 -0.000068\n0.000050 -0.000106 5.753740\n5.285372 -0.090895 0.000048\nLi V Cr O\n4 2 2 8\ndirect\n0.499984 0.250008 0.000011 Li\n0.000021 0.749988 0.499994 Li\n0.499978 0.002234 0.500018 Li\n0.000026 0.497761 0.999983 Li\n0.000076 0.997738 0.999946 V\n0.499913 0.502256 0.500048 V\n0.500135 0.750038 0.000010 Cr\n0.999850 0.249982 0.499978 Cr\n0.770200 0.249996 0.270218 O\n0.269752 0.750001 0.769732 O\n0.229739 0.249997 0.729742 O\n0.730321 0.750003 0.230318 O\n0.235133 0.999766 0.235152 O\n0.735167 0.500234 0.735150 O\n0.264842 0.500234 0.264855 O\n0.764862 0.999763 0.764846 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 4.087895464842116,
"density_atomic": 0.10891831931896864,
"volume": 146.89907170844054,
"volume_molar": 5.529043045884767,
"formula_full": "Li4 V2 Cr2 O8",
"formula_reduced": "Li2VCrO4",
"formula_anonymous": "ABC2D4",
"energy": -123.33718873,
"energy_per_atom": -7.708574295625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.44318873,
"band_gap": 0.4553000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000576,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.263000Z",
"spacegroup": 119
}
]
}