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{
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{
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{
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{
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{
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"structure_string": "K2 Np2 Ag2 S6\n1.0\n2.048365 -7.068217 0.000000\n2.048365 7.068217 0.000000\n0.000000 0.000000 10.417091\nK Np Ag S\n2 2 2 6\ndirect\n0.739383 0.260617 0.250000 K\n0.260617 0.739383 0.750000 K\n0.000000 0.000000 0.500000 Np\n0.000000 0.000000 0.000000 Np\n0.453131 0.546869 0.250000 Ag\n0.546869 0.453131 0.750000 Ag\n0.375763 0.624237 0.462727 S\n0.061794 0.938206 0.250000 S\n0.375763 0.624237 0.037273 S\n0.624237 0.375763 0.962727 S\n0.938206 0.061794 0.750000 S\n0.624237 0.375763 0.537273 S\n",
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{
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"structure_string": "Nd6 Co16 Sn8\n1.0\n4.507711 -7.807585 0.000000\n4.507711 7.807585 0.000000\n0.000000 0.000000 7.591242\nNd Co Sn\n6 16 8\ndirect\n0.472585 0.945170 0.777774 Nd\n0.472585 0.527415 0.777774 Nd\n0.527415 0.054830 0.277774 Nd\n0.054830 0.527415 0.777774 Nd\n0.527415 0.472585 0.277774 Nd\n0.945170 0.472585 0.277774 Nd\n0.095040 0.190080 0.753183 Co\n0.095040 0.904960 0.753183 Co\n0.904960 0.809920 0.253183 Co\n0.809920 0.904960 0.753183 Co\n0.904960 0.095040 0.253183 Co\n0.190080 0.095040 0.253183 Co\n0.844029 0.688059 0.944336 Co\n0.844029 0.155971 0.944336 Co\n0.155971 0.311941 0.444336 Co\n0.311941 0.155971 0.944336 Co\n0.155971 0.844029 0.444336 Co\n0.688059 0.844029 0.444336 Co\n0.000000 0.000000 0.997219 Co\n0.000000 0.000000 0.497219 Co\n0.666667 0.333333 0.582485 Co\n0.333333 0.666667 0.082485 Co\n0.666667 0.333333 0.945639 Sn\n0.333333 0.666667 0.445639 Sn\n0.830444 0.660889 0.571426 Sn\n0.830444 0.169556 0.571426 Sn\n0.169556 0.339111 0.071426 Sn\n0.339111 0.169556 0.571426 Sn\n0.169556 0.830444 0.071426 Sn\n0.660889 0.830444 0.071426 Sn\n",
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{
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"created_at": "2022-09-04T14:42:27.892898Z",
"structure_string": "Li5 Fe8 B8 O24\n1.0\n5.220095 0.000000 0.000000\n0.027000 9.081443 0.000000\n0.136041 0.176060 10.253473\nLi Fe B O\n5 8 8 24\ndirect\n0.146683 0.170076 0.661716 Li\n0.187045 0.166246 0.169921 Li\n0.322657 0.334890 0.408857 Li\n0.337046 0.322097 0.915233 Li\n0.681929 0.667865 0.154986 Li\n0.167944 0.830088 0.630985 Fe\n0.181436 0.503239 0.136300 Fe\n0.318654 0.987255 0.880070 Fe\n0.337840 0.666716 0.382183 Fe\n0.655023 0.347517 0.625770 Fe\n0.670164 0.005469 0.127688 Fe\n0.828831 0.151114 0.389178 Fe\n0.837303 0.505069 0.874680 Fe\n0.153691 0.497556 0.626274 B\n0.165590 0.838904 0.129690 B\n0.337109 0.000200 0.377479 B\n0.339623 0.657550 0.875399 B\n0.671259 0.001441 0.636205 B\n0.676223 0.329423 0.120253 B\n0.828833 0.488744 0.366739 B\n0.825154 0.175077 0.883093 B\n0.093528 0.483515 0.340611 O\n0.087821 0.169855 0.863890 O\n0.214369 0.781339 0.828066 O\n0.232208 0.876592 0.437130 O\n0.206536 0.133329 0.368220 O\n0.199593 0.531014 0.913607 O\n0.275990 0.363878 0.607919 O\n0.299407 0.968041 0.093767 O\n0.266674 0.628336 0.585676 O\n0.300983 0.712784 0.162057 O\n0.411465 0.322586 0.115106 O\n0.405418 0.001307 0.666353 O\n0.581398 0.995536 0.320473 O\n0.598218 0.655691 0.891457 O\n0.688743 0.304506 0.848932 O\n0.704612 0.363566 0.417868 O\n0.692122 0.613491 0.339190 O\n0.683942 0.058668 0.934890 O\n0.806478 0.457618 0.082364 O\n0.816857 0.876922 0.644025 O\n0.785901 0.134560 0.597471 O\n0.817283 0.205493 0.160587 O\n0.902995 0.842253 0.130423 O\n0.910936 0.499790 0.683175 O\n",
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"elements": [
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],
"chemical_system": "B-Fe-Li-O",
"density": 3.2520242427038575,
"density_atomic": 0.09257809787383665,
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"volume_molar": 6.504930321863858,
"formula_full": "Li5 Fe8 B8 O24",
"formula_reduced": "Li5Fe8(BO3)8",
"formula_anonymous": "A5B8C8D24",
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"energy_per_atom": -7.830109488222222,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -317.81892697,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:49.658000Z",
"spacegroup": 1
},
{
"id": "mp-773066",
"created_at": "2022-09-04T14:42:25.589219Z",
"structure_string": "K3 Ta6 P3 O24\n1.0\n5.207718 -6.672438 0.000000\n5.207718 6.672438 0.000000\n-3.341407 0.000000 7.776681\nK Ta P O\n3 6 3 24\ndirect\n0.601425 0.300953 0.911538 K\n0.911538 0.601425 0.300953 K\n0.300953 0.911538 0.601425 K\n0.351473 0.034358 0.161184 Ta\n0.034358 0.161184 0.351473 Ta\n0.967110 0.649773 0.839762 Ta\n0.161184 0.351473 0.034358 Ta\n0.649773 0.839762 0.967110 Ta\n0.839762 0.967110 0.649773 Ta\n0.723259 0.276005 0.500076 P\n0.276005 0.500076 0.723259 P\n0.500076 0.723259 0.276005 P\n0.974050 0.024688 0.499434 O\n0.846687 0.999838 0.153501 O\n0.706922 0.130991 0.583341 O\n0.207578 0.063587 0.315655 O\n0.999838 0.153501 0.846687 O\n0.869037 0.292989 0.417775 O\n0.552640 0.234143 0.356565 O\n0.764562 0.446529 0.643523 O\n0.315655 0.207578 0.063587 O\n0.292989 0.417775 0.869037 O\n0.234143 0.356565 0.552640 O\n0.063587 0.315655 0.207578 O\n0.024688 0.499434 0.974050 O\n0.791973 0.683005 0.936455 O\n0.446529 0.643523 0.764562 O\n0.130991 0.583341 0.706922 O\n0.936455 0.791973 0.683005 O\n0.356565 0.552640 0.234143 O\n0.643523 0.764562 0.446529 O\n0.583341 0.706922 0.130991 O\n0.683005 0.936455 0.791973 O\n0.417775 0.869037 0.292989 O\n0.153501 0.846687 0.999838 O\n0.499434 0.974050 0.024688 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "K-O-P-Ta",
"density": 5.161470085664153,
"density_atomic": 0.0666110400307264,
"volume": 540.4509520252782,
"volume_molar": 9.040754741589534,
"formula_full": "K3 Ta6 P3 O24",
"formula_reduced": "KTa2PO8",
"formula_anonymous": "ABC2D8",
"energy": -321.28613091,
"energy_per_atom": -8.9246147475,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -304.79813091,
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"total_magnetization": 0.056773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.556000Z",
"spacegroup": 146
}
]
}