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{
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{
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"structure_string": "Li4 Cr1 Co3 O8\n1.0\n5.108343 -2.940876 0.000000\n5.108343 2.940876 0.000000\n3.415280 0.000000 4.804142\nLi Cr Co O\n4 1 3 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.758501 0.256884 0.758501 O\n0.743727 0.743727 0.743727 O\n0.758501 0.758501 0.256884 O\n0.256884 0.758501 0.758501 O\n0.743116 0.241499 0.241499 O\n0.241499 0.241499 0.743116 O\n0.256273 0.256273 0.256273 O\n0.241499 0.743116 0.241499 O\n",
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{
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{
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"structure_string": "Lu2 Ta6 O18\n1.0\n7.488577 0.000000 0.000000\n0.000000 5.229505 0.000000\n0.000000 0.381908 8.303632\nLu Ta O\n2 6 18\ndirect\n0.250000 0.963371 0.435490 Lu\n0.750000 0.036629 0.564510 Lu\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.000000 Ta\n0.006099 0.531550 0.693881 Ta\n0.493901 0.531550 0.693881 Ta\n0.993901 0.468450 0.306119 Ta\n0.506099 0.468450 0.306119 Ta\n0.250000 0.903133 0.976141 O\n0.932226 0.855172 0.783007 O\n0.567774 0.855172 0.783007 O\n0.954988 0.747040 0.468011 O\n0.545012 0.747040 0.468011 O\n0.250000 0.670059 0.650982 O\n0.946791 0.670987 0.120641 O\n0.553209 0.670987 0.120641 O\n0.250000 0.586791 0.317331 O\n0.750000 0.413209 0.682669 O\n0.053209 0.329013 0.879359 O\n0.446791 0.329013 0.879359 O\n0.750000 0.329941 0.349018 O\n0.045012 0.252960 0.531989 O\n0.454988 0.252960 0.531989 O\n0.067774 0.144828 0.216993 O\n0.432226 0.144828 0.216993 O\n0.750000 0.096867 0.023859 O\n",
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{
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"structure_string": "Cd4 Se4 O16\n1.0\n7.181391 0.000000 0.000000\n0.000000 6.717961 0.000000\n0.000000 5.020664 6.645867\nCd Se O\n4 4 16\ndirect\n0.855556 0.809625 0.779710 Cd\n0.355556 0.190375 0.720290 Cd\n0.644444 0.809625 0.279710 Cd\n0.144444 0.190375 0.220290 Cd\n0.835982 0.309907 0.803767 Se\n0.335982 0.690093 0.696233 Se\n0.664018 0.309907 0.303767 Se\n0.164018 0.690093 0.196233 Se\n0.898399 0.347618 0.978170 O\n0.650137 0.118486 0.896349 O\n0.291495 0.392228 0.891006 O\n0.495551 0.831850 0.744667 O\n0.791495 0.607772 0.608994 O\n0.995551 0.168150 0.755333 O\n0.150137 0.881514 0.603651 O\n0.398399 0.652382 0.521830 O\n0.601601 0.347618 0.478170 O\n0.849863 0.118486 0.396349 O\n0.004449 0.831850 0.244667 O\n0.208505 0.392228 0.391006 O\n0.504449 0.168150 0.255333 O\n0.708505 0.607772 0.108994 O\n0.349863 0.881514 0.103651 O\n0.101601 0.652382 0.021830 O\n",
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"formula_reduced": "UGeO4",
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"updated_at": "2021-11-28T01:36:58.775000Z",
"spacegroup": 88
},
{
"id": "mp-756699",
"created_at": "2022-09-04T14:47:44.076600Z",
"structure_string": "Li4 Mn2 P2 C2 O14\n1.0\n-0.133674 -0.178223 5.279986\n0.345650 -6.320176 -0.373623\n8.435549 0.237756 0.564163\nLi Mn P C O\n4 2 2 2 14\ndirect\n0.094938 0.121296 0.194658 Li\n0.650658 0.982823 0.810875 Li\n0.073381 0.617881 0.270367 Li\n0.672235 0.486155 0.735164 Li\n0.099027 0.793009 0.656795 Mn\n0.646422 0.310776 0.348573 Mn\n0.581406 0.799093 0.437632 P\n0.163781 0.304573 0.567553 P\n0.601970 0.289151 0.051474 C\n0.143766 0.814774 0.954249 C\n0.128975 0.834857 0.102844 O\n0.616552 0.268748 0.902795 O\n0.812182 0.306791 0.133173 O\n0.933623 0.797002 0.872256 O\n0.396284 0.294426 0.138122 O\n0.349546 0.810152 0.867496 O\n0.672485 0.004349 0.351131 O\n0.072960 0.099485 0.654490 O\n0.683766 0.620233 0.331639 O\n0.061344 0.483476 0.673447 O\n0.282591 0.781945 0.450461 O\n0.462504 0.321603 0.555050 O\n0.062465 0.323546 0.399170 O\n0.682987 0.779714 0.605739 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
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"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.6264183191331565,
"density_atomic": 0.08480771646802987,
"volume": 282.9931166587574,
"volume_molar": 7.100934927625575,
"formula_full": "Li4 Mn2 P2 C2 O14",
"formula_reduced": "Li2MnPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -180.83489226,
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"total_magnetization": 1e-06,
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"updated_at": "2021-11-28T01:38:23.860000Z",
"spacegroup": 2
},
{
"id": "mp-756698",
"created_at": "2022-09-04T14:41:21.003751Z",
"structure_string": "Gd1 Bi4 O8\n1.0\n1.880221 6.742400 0.000000\n-1.880221 6.742400 0.000000\n0.000000 5.032565 8.498495\nGd Bi O\n1 4 8\ndirect\n0.020793 0.020793 0.987111 Gd\n0.796203 0.796203 0.799131 Bi\n0.573377 0.573377 0.618839 Bi\n0.406635 0.406635 0.360768 Bi\n0.190542 0.190542 0.231824 Bi\n0.624136 0.624136 0.814269 O\n0.213625 0.213625 0.958505 O\n0.372605 0.372605 0.639927 O\n0.960369 0.960369 0.802720 O\n0.000432 0.000432 0.243736 O\n0.596869 0.596869 0.347808 O\n0.193410 0.193410 0.472921 O\n0.405728 0.405728 0.123126 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-Gd-O",
"density": 8.640201972426237,
"density_atomic": 0.06033202752524449,
"volume": 215.4742768185681,
"volume_molar": 9.981664808927862,
"formula_full": "Gd1 Bi4 O8",
"formula_reduced": "Gd(BiO2)4",
"formula_anonymous": "AB4C8",
"energy": -95.03632729,
"energy_per_atom": -7.310486714615385,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -89.54032729,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 6.9156452,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.605000Z",
"spacegroup": 8
}
]
}