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{
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"structure_string": "Tm2 Pd1 Pt1\n1.0\n0.000000 3.452325 3.452325\n3.452325 0.000000 3.452325\n3.452325 3.452325 0.000000\nTm Pd Pt\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Tm\n0.250000 0.250000 0.250000 Tm\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pt\n",
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{
"id": "mp-1208199",
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"structure_string": "Ti1 C3\n1.0\n-1.305831 -2.261765 0.000000\n-3.399925 3.470791 0.000000\n0.000000 0.000000 -4.082237\nTi C\n1 3\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 C\n0.500000 0.500000 0.000000 C\n0.000000 0.500000 0.000000 C\n",
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{
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"created_at": "2022-09-04T14:40:30.380027Z",
"structure_string": "Ti2 Sn8 N8\n1.0\n6.425346 1.145490 -0.121895\n3.491242 6.970859 0.125266\n1.911111 3.244318 8.355943\nTi Sn N\n2 8 8\ndirect\n0.749261 0.800669 0.750331 Ti\n0.250739 0.199331 0.249669 Ti\n0.749924 0.625946 0.132685 Sn\n0.250076 0.374054 0.867315 Sn\n0.781300 0.284912 0.958103 Sn\n0.218700 0.715088 0.041897 Sn\n0.718962 0.524650 0.541426 Sn\n0.281038 0.475350 0.458574 Sn\n0.249628 0.990619 0.632007 Sn\n0.750372 0.009381 0.367993 Sn\n0.975368 0.573889 0.646303 N\n0.024632 0.426111 0.353697 N\n0.976350 0.714699 0.906933 N\n0.023650 0.285301 0.093067 N\n0.523875 0.695378 0.853757 N\n0.476125 0.304622 0.146243 N\n0.478250 0.901897 0.405942 N\n0.521750 0.098103 0.594058 N\n",
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"formula_full": "Ti2 Sn8 N8",
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{
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"created_at": "2022-09-04T14:40:30.403512Z",
"structure_string": "Dy4 Os8\n1.0\n2.666735 -4.618921 0.000000\n2.666735 4.618921 0.000000\n0.000000 0.000000 8.826678\nDy Os\n4 8\ndirect\n0.333333 0.666667 0.434732 Dy\n0.666667 0.333333 0.565268 Dy\n0.666667 0.333333 0.934732 Dy\n0.333333 0.666667 0.065268 Dy\n0.000000 0.000000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n0.827447 0.172553 0.250000 Os\n0.827447 0.654893 0.250000 Os\n0.345107 0.172553 0.250000 Os\n0.172553 0.827447 0.750000 Os\n0.172553 0.345107 0.750000 Os\n0.654893 0.827447 0.750000 Os\n",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.907520 0.000000 0.000000\n2.814108 7.179795 0.000000\n2.939064 2.354350 6.809971\nLi Mn Co O\n9 2 5 16\ndirect\n0.129470 0.368116 0.876179 Li\n0.000000 0.000000 0.000000 Li\n0.375712 0.124142 0.632878 Li\n0.251419 0.750925 0.749890 Li\n0.624288 0.875858 0.367122 Li\n0.500000 0.500000 0.500000 Li\n0.870530 0.631884 0.123821 Li\n0.748581 0.249075 0.250110 Li\n0.500000 0.000000 0.000000 Li\n0.744538 0.752971 0.749807 Mn\n0.255462 0.247029 0.250193 Mn\n0.622127 0.365018 0.876049 Co\n0.377873 0.634982 0.123951 Co\n0.125824 0.880618 0.364237 Co\n0.000000 0.500000 0.500000 Co\n0.874176 0.119382 0.635763 Co\n0.740516 0.515531 0.978812 O\n0.598050 0.140810 0.131035 O\n0.989363 0.252719 0.750342 O\n0.872438 0.877425 0.853348 O\n0.241568 0.015108 0.482239 O\n0.098235 0.637983 0.616954 O\n0.483224 0.737900 0.253164 O\n0.355867 0.375105 0.369300 O\n0.516776 0.262100 0.746836 O\n0.401950 0.859190 0.868965 O\n0.758432 0.984892 0.517761 O\n0.644133 0.624895 0.630700 O\n0.010637 0.747281 0.249658 O\n0.901765 0.362017 0.383046 O\n0.259484 0.484469 0.021188 O\n0.127562 0.122575 0.146652 O\n",
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{
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"structure_string": "Ti4 Si16 O40\n1.0\n7.433398 0.000000 0.000000\n0.000000 7.433398 0.000000\n0.000000 0.000000 14.955498\nTi Si O\n4 16 40\ndirect\n0.500000 0.000000 0.552769 Ti\n0.000000 0.500000 0.947231 Ti\n0.000000 0.500000 0.447231 Ti\n0.500000 0.000000 0.052769 Ti\n0.182466 0.261563 0.645096 Si\n0.817534 0.738437 0.645096 Si\n0.261563 0.182466 0.854904 Si\n0.761563 0.317534 0.645096 Si\n0.238437 0.682466 0.645096 Si\n0.317534 0.761563 0.854904 Si\n0.682466 0.238437 0.854904 Si\n0.738437 0.817534 0.854904 Si\n0.317534 0.238437 0.354904 Si\n0.682466 0.761563 0.354904 Si\n0.238437 0.317534 0.145096 Si\n0.738437 0.182466 0.354904 Si\n0.261563 0.817534 0.354904 Si\n0.182466 0.738437 0.145096 Si\n0.817534 0.261563 0.145096 Si\n0.761563 0.682466 0.145096 Si\n0.286480 0.116826 0.583621 O\n0.713520 0.883174 0.583621 O\n0.116826 0.286480 0.916379 O\n0.616826 0.213520 0.583621 O\n0.383174 0.786480 0.583621 O\n0.213520 0.616826 0.916379 O\n0.786480 0.383174 0.916379 O\n0.883174 0.713520 0.916379 O\n0.213520 0.383174 0.416379 O\n0.786480 0.616826 0.416379 O\n0.383174 0.213520 0.083621 O\n0.883174 0.286480 0.416379 O\n0.116826 0.713520 0.416379 O\n0.286480 0.883174 0.083621 O\n0.713520 0.116826 0.083621 O\n0.253705 0.032601 0.378158 O\n0.616826 0.786480 0.083621 O\n0.753705 0.532601 0.621842 O\n0.467399 0.246295 0.878158 O\n0.967399 0.253705 0.621842 O\n0.032601 0.746295 0.621842 O\n0.253705 0.967399 0.878158 O\n0.746295 0.032601 0.878158 O\n0.532601 0.753705 0.878158 O\n0.716969 0.716969 0.250000 O\n0.783031 0.216969 0.250000 O\n0.216969 0.783031 0.250000 O\n0.283031 0.283031 0.250000 O\n0.783031 0.783031 0.750000 O\n0.716969 0.283031 0.750000 O\n0.283031 0.716969 0.750000 O\n0.216969 0.216969 0.750000 O\n0.967399 0.746295 0.121842 O\n0.753705 0.467399 0.121842 O\n0.246295 0.532601 0.121842 O\n0.467399 0.753705 0.378158 O\n0.532601 0.246295 0.378158 O\n0.032601 0.253705 0.121842 O\n0.746295 0.967399 0.378158 O\n0.246295 0.467399 0.621842 O\n",
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"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.557914 0.000000 0.000000\n-0.099436 8.864480 0.000000\n-0.523954 -0.119782 12.392830\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.003344 0.990709 0.999227 Li\n0.990283 0.889553 0.754574 Li\n0.993162 0.000578 0.498642 Li\n0.975805 0.117247 0.244061 Li\n0.270243 0.197686 0.934665 Li\n0.272755 0.792690 0.432277 Li\n0.510401 0.491240 0.004613 Li\n0.504374 0.593722 0.736621 Li\n0.489798 0.499366 0.497882 Li\n0.500031 0.411820 0.248385 Li\n0.722874 0.191048 0.559975 Li\n0.719061 0.784657 0.065853 Li\n0.203839 0.497189 0.350491 Mn\n0.713460 0.004634 0.356309 Mn\n0.789117 0.500870 0.643488 Mn\n0.795781 0.495866 0.147550 Mn\n0.214778 0.499844 0.855325 V\n0.286750 0.000658 0.643169 V\n0.289856 0.000073 0.145188 V\n0.718469 0.998453 0.859402 V\n0.001312 0.196009 0.748076 P\n0.998839 0.813180 0.251074 P\n0.163607 0.643198 0.606910 P\n0.171900 0.352832 0.105307 P\n0.350131 0.853395 0.897878 P\n0.356920 0.145016 0.400235 P\n0.498196 0.287811 0.749405 P\n0.497878 0.717255 0.247717 P\n0.651064 0.854324 0.608480 P\n0.654064 0.149365 0.101590 P\n0.843353 0.639357 0.892296 P\n0.828724 0.359137 0.396762 P\n0.007987 0.577381 0.888477 O\n0.995204 0.414014 0.392541 O\n0.074486 0.084600 0.663466 O\n0.072166 0.924783 0.166179 O\n0.127567 0.293615 0.808055 O\n0.121419 0.723678 0.314752 O\n0.158620 0.822451 0.594816 O\n0.170673 0.174426 0.085527 O\n0.256100 0.596070 0.710724 O\n0.254619 0.937955 0.984600 O\n0.258383 0.592452 0.510829 O\n0.275228 0.396665 0.204146 O\n0.257046 0.055520 0.483753 O\n0.271986 0.908642 0.788873 O\n0.255021 0.410491 0.003907 O\n0.280753 0.094629 0.288452 O\n0.337778 0.680749 0.911750 O\n0.354219 0.315596 0.416645 O\n0.367596 0.188979 0.689697 O\n0.365898 0.815904 0.191609 O\n0.429096 0.393200 0.835699 O\n0.431153 0.616979 0.335651 O\n0.478637 0.914517 0.606390 O\n0.484008 0.081810 0.103087 O\n0.524728 0.891984 0.906888 O\n0.528955 0.095916 0.412294 O\n0.565374 0.388760 0.660661 O\n0.563767 0.621603 0.156030 O\n0.615309 0.184155 0.804827 O\n0.620309 0.823251 0.301731 O\n0.630943 0.682592 0.591916 O\n0.632927 0.319113 0.083545 O\n0.732836 0.893424 0.719226 O\n0.745083 0.585732 0.986222 O\n0.746416 0.111882 0.206165 O\n0.749889 0.938558 0.527049 O\n0.748581 0.591650 0.786599 O\n0.739296 0.415148 0.497483 O\n0.746725 0.067001 0.012647 O\n0.726044 0.403009 0.298046 O\n0.862254 0.815851 0.906968 O\n0.840411 0.181494 0.414036 O\n0.875630 0.281811 0.684236 O\n0.876851 0.721309 0.185256 O\n0.938086 0.087071 0.835263 O\n0.928546 0.925350 0.335970 O\n0.992707 0.594152 0.608703 O\n0.002525 0.395294 0.115186 O\n",
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"elements": [
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"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.9081066391750876,
"density_atomic": 0.08509387723089856,
"volume": 940.1381462842909,
"volume_molar": 7.0770553134618375,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
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"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -560.75151287,
"band_gap": 0.2319000000000002,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.232000Z",
"spacegroup": 1
},
{
"id": "mp-756405",
"created_at": "2022-09-04T14:40:21.426722Z",
"structure_string": "Li4 Fe3 Co1 O8\n1.0\n10.330353 0.016849 0.010581\n8.644222 5.655908 0.010637\n13.809465 4.128587 2.526641\nLi Fe Co O\n4 3 1 8\ndirect\n0.000000 0.000000 0.499999 Li\n0.000000 0.500000 0.499999 Li\n0.500001 0.000000 0.499999 Li\n0.500001 0.500000 0.499999 Li\n0.999997 0.499998 0.000004 Fe\n0.499999 0.000002 0.999999 Fe\n0.499995 0.499998 0.000005 Fe\n0.000000 0.000000 0.000000 Co\n0.000101 0.000088 0.256377 O\n0.000031 0.514239 0.248601 O\n0.514263 0.000020 0.248594 O\n0.999901 0.999912 0.743621 O\n0.485581 0.485562 0.277366 O\n0.999972 0.485763 0.751395 O\n0.485736 0.999981 0.751406 O\n0.514421 0.514436 0.722634 O\n",
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"elements": [
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],
"chemical_system": "Co-Fe-Li-O",
"density": 4.336668891162022,
"density_atomic": 0.10932143888269845,
"volume": 146.35738573810713,
"volume_molar": 5.50865486362811,
"formula_full": "Li4 Fe3 Co1 O8",
"formula_reduced": "Li4Fe3CoO8",
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"updated_at": "2021-11-28T01:34:46.413000Z",
"spacegroup": 166
},
{
"id": "mp-1212067",
"created_at": "2022-09-04T14:40:19.352285Z",
"structure_string": "In4 Sb4 O16\n1.0\n5.301884 0.000000 0.000000\n0.000000 7.527686 0.000000\n0.000000 1.428648 7.496801\nIn Sb O\n4 4 16\ndirect\n0.260026 0.638321 0.156618 In\n0.739974 0.361679 0.843382 In\n0.760026 0.861679 0.843382 In\n0.239974 0.138321 0.156618 In\n0.753832 0.813784 0.331872 Sb\n0.246168 0.186216 0.668128 Sb\n0.253832 0.686216 0.668128 Sb\n0.746168 0.313784 0.331872 Sb\n0.447907 0.894373 0.190545 O\n0.552093 0.105627 0.809455 O\n0.947907 0.605627 0.809455 O\n0.052093 0.394373 0.190545 O\n0.936356 0.815285 0.101609 O\n0.063644 0.184715 0.898391 O\n0.436356 0.684715 0.898391 O\n0.563644 0.315285 0.101609 O\n0.602962 0.563388 0.323102 O\n0.397038 0.436612 0.676898 O\n0.102962 0.936612 0.676898 O\n0.897038 0.063388 0.323102 O\n0.579774 0.807459 0.566926 O\n0.420226 0.192541 0.433074 O\n0.079774 0.692541 0.433074 O\n0.920226 0.307459 0.566926 O\n",
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}
]
}