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{
"id": "mp-1190173",
"created_at": "2022-09-04T14:43:23.329489Z",
"structure_string": "Cu2 Pb6 Cl4 O8\n1.0\n5.566743 0.000000 0.000000\n0.000000 7.013579 0.000000\n0.000000 2.312439 10.131686\nCu Pb Cl O\n2 6 4 8\ndirect\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.250000 0.359868 0.956077 Pb\n0.750000 0.640132 0.043923 Pb\n0.250000 0.891664 0.811816 Pb\n0.750000 0.108336 0.188184 Pb\n0.250000 0.447624 0.307968 Pb\n0.750000 0.552376 0.692032 Pb\n0.250000 0.876205 0.110802 Cl\n0.750000 0.123795 0.889198 Cl\n0.250000 0.342521 0.638801 Cl\n0.750000 0.657479 0.361199 Cl\n0.001338 0.382385 0.132807 O\n0.501338 0.617615 0.867193 O\n0.998662 0.617615 0.867193 O\n0.498662 0.382385 0.132807 O\n0.250000 0.099768 0.385815 O\n0.750000 0.900232 0.614185 O\n0.250000 0.854288 0.591009 O\n0.750000 0.145712 0.408991 O\n",
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"formula_full": "Cu2 Pb6 Cl4 O8",
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"spacegroup": 11
},
{
"id": "mp-1190786",
"created_at": "2022-09-04T14:43:34.257990Z",
"structure_string": "Pr6 Al2 Co2 S14\n1.0\n5.024010 -8.701840 0.000000\n5.024010 8.701840 0.000000\n0.000000 0.000000 6.029065\nPr Al Co S\n6 2 2 14\ndirect\n0.628766 0.858286 0.259035 Pr\n0.141714 0.770479 0.259035 Pr\n0.229521 0.371234 0.259035 Pr\n0.371234 0.141714 0.759035 Pr\n0.858286 0.229521 0.759035 Pr\n0.770479 0.628766 0.759035 Pr\n0.333333 0.666667 0.835324 Al\n0.666667 0.333333 0.335324 Al\n0.000000 0.000000 0.474460 Co\n0.000000 0.000000 0.974460 Co\n0.782123 0.916125 0.713472 S\n0.083875 0.865998 0.713472 S\n0.134002 0.217877 0.713472 S\n0.217877 0.083875 0.213472 S\n0.916125 0.134002 0.213472 S\n0.865998 0.782123 0.213472 S\n0.482621 0.579545 0.980377 S\n0.420455 0.903077 0.980377 S\n0.096923 0.517379 0.980377 S\n0.517379 0.420455 0.480377 S\n0.579545 0.096923 0.480377 S\n0.903077 0.482621 0.480377 S\n0.333333 0.666667 0.467567 S\n0.666667 0.333333 0.967567 S\n",
"nsites": 24,
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"elements": [
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"Al",
"Co",
"S"
],
"chemical_system": "Al-Co-Pr-S",
"density": 4.618451929876015,
"density_atomic": 0.045527068945286485,
"volume": 527.1589091062004,
"volume_molar": 13.227604806356604,
"formula_full": "Pr6 Al2 Co2 S14",
"formula_reduced": "Pr3AlCoS7",
"formula_anonymous": "ABC3D7",
"energy": -152.50628021,
"energy_per_atom": -6.354428342083334,
"energy_above_hull": null,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.862000Z",
"spacegroup": 173
},
{
"id": "mp-1518802",
"created_at": "2022-09-04T14:43:22.023887Z",
"structure_string": "Sr2 Gd1 Nb1 O6\n1.0\n0.000000 -4.251467 -4.251467\n4.251467 0.000000 -4.251467\n4.251467 -4.251467 0.000000\nSr Gd Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Nb\n0.736189 0.263811 0.263811 O\n0.263811 0.736189 0.736189 O\n0.736189 0.263811 0.736189 O\n0.263811 0.736189 0.263811 O\n0.736189 0.736189 0.263811 O\n0.263811 0.263811 0.736189 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Gd",
"Nb",
"O"
],
"chemical_system": "Gd-Nb-O-Sr",
"density": 5.63336222832183,
"density_atomic": 0.06506591883137515,
"volume": 153.69029100958372,
"volume_molar": 9.255445659050757,
"formula_full": "Sr2 Gd1 Nb1 O6",
"formula_reduced": "Sr2GdNbO6",
"formula_anonymous": "ABC2D6",
"energy": -90.81989598,
"energy_per_atom": -9.081989598,
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"energy_uncorrected": -86.69789598,
"band_gap": 2.5504,
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"updated_at": "2021-11-28T01:36:13.359000Z",
"spacegroup": 225
},
{
"id": "mp-554819",
"created_at": "2022-09-04T14:43:19.191571Z",
"structure_string": "Mg2 P8 Cl20 O12\n1.0\n10.135494 0.000000 0.000000\n-4.951195 10.147529 0.000000\n-1.282677 -4.672981 10.535909\nMg P Cl O\n2 8 20 12\ndirect\n0.760965 0.993286 0.058501 Mg\n0.239035 0.006714 0.941499 Mg\n0.984022 0.843626 0.082779 P\n0.015978 0.156374 0.917221 P\n0.398717 0.784564 0.850186 P\n0.440456 0.173257 0.751927 P\n0.910173 0.717178 0.671992 P\n0.601283 0.215436 0.149814 P\n0.089827 0.282822 0.328008 P\n0.559544 0.826743 0.248073 P\n0.377114 0.108850 0.563003 Cl\n0.529694 0.628319 0.178594 Cl\n0.698233 0.678252 0.670088 Cl\n0.650280 0.199567 0.794031 Cl\n0.349720 0.800433 0.205969 Cl\n0.925387 0.632143 0.998172 Cl\n0.064631 0.259647 0.489775 Cl\n0.096065 0.468649 0.352772 Cl\n0.396013 0.764451 0.667002 Cl\n0.301767 0.321748 0.329912 Cl\n0.730737 0.426391 0.177781 Cl\n0.975732 0.124364 0.728494 Cl\n0.269263 0.573609 0.822219 Cl\n0.622886 0.891150 0.436997 Cl\n0.603987 0.235549 0.332998 Cl\n0.470306 0.371681 0.821406 Cl\n0.935369 0.740353 0.510225 Cl\n0.903935 0.531351 0.647228 Cl\n0.074613 0.367857 0.001828 Cl\n0.024268 0.875636 0.271506 Cl\n0.028633 0.841128 0.786131 O\n0.134697 0.933984 0.066521 O\n0.329870 0.072117 0.795012 O\n0.670130 0.927883 0.204988 O\n0.865303 0.066016 0.933479 O\n0.971367 0.158872 0.213869 O\n0.686772 0.140197 0.104473 O\n0.154333 0.145493 0.955308 O\n0.845667 0.854507 0.044692 O\n0.441630 0.163734 0.077778 O\n0.558370 0.836266 0.922222 O\n0.313228 0.859803 0.895527 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Mg",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-Mg-O-P",
"density": 1.8349756399278265,
"density_atomic": 0.03875895483597217,
"volume": 1083.6205511150629,
"volume_molar": 15.537417831532581,
"formula_full": "Mg2 P8 Cl20 O12",
"formula_reduced": "MgP4(Cl5O3)2",
"formula_anonymous": "AB4C6D10",
"energy": -223.95122938,
"energy_per_atom": -5.332172128095238,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -203.42722938,
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"total_magnetization": 3.02e-05,
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"updated_at": "2021-11-28T01:36:17.002000Z",
"spacegroup": 2
},
{
"id": "mp-17850",
"created_at": "2022-09-04T14:43:19.134073Z",
"structure_string": "K6 Na2 Th4 O12\n1.0\n5.495721 3.171232 0.000000\n-5.495721 3.171232 0.000000\n0.000000 2.120990 12.592137\nK Na Th O\n6 2 4 12\ndirect\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.687280 0.843566 0.999812 K\n0.156434 0.312720 0.500188 K\n0.843566 0.687280 0.499812 K\n0.312720 0.156434 0.000188 K\n0.915737 0.084263 0.250000 Na\n0.084263 0.915737 0.750000 Na\n0.750094 0.249906 0.750000 Th\n0.249906 0.750094 0.250000 Th\n0.417310 0.582690 0.750000 Th\n0.582690 0.417310 0.250000 Th\n0.421686 0.883539 0.846889 O\n0.116461 0.578314 0.653111 O\n0.578314 0.116461 0.153111 O\n0.883539 0.421686 0.346889 O\n0.680643 0.512834 0.847282 O\n0.487166 0.319357 0.652718 O\n0.252268 0.051320 0.346971 O\n0.512834 0.680643 0.347282 O\n0.051320 0.252268 0.846971 O\n0.747732 0.948680 0.653029 O\n0.948680 0.747732 0.153029 O\n0.319357 0.487166 0.152718 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"K",
"Na",
"Th",
"O"
],
"chemical_system": "K-Na-O-Th",
"density": 5.299276209402336,
"density_atomic": 0.054680076552897125,
"volume": 438.91672274420773,
"volume_molar": 11.0134095261813,
"formula_full": "K6 Na2 Th4 O12",
"formula_reduced": "K3NaTh2O6",
"formula_anonymous": "AB2C3D6",
"energy": -169.39255962,
"energy_per_atom": -7.058023317499999,
"energy_above_hull": null,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.886000Z",
"spacegroup": 15
},
{
"id": "mp-1205882",
"created_at": "2022-09-04T14:43:34.268355Z",
"structure_string": "Er2 Re4 Si2 C2\n1.0\n1.965208 -5.454000 0.000000\n1.965208 5.454000 0.000000\n0.000000 0.000000 7.300253\nEr Re Si C\n2 4 2 2\ndirect\n0.543104 0.456896 0.250000 Er\n0.456896 0.543104 0.750000 Er\n0.826299 0.173701 0.060597 Re\n0.173701 0.826299 0.939403 Re\n0.173701 0.826299 0.560597 Re\n0.826299 0.173701 0.439403 Re\n0.265233 0.734767 0.250000 Si\n0.734767 0.265233 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Er",
"Re",
"Si",
"C"
],
"chemical_system": "C-Er-Re-Si",
"density": 12.303896492629214,
"density_atomic": 0.06390111496151342,
"volume": 156.4917921388826,
"volume_molar": 9.424156000450125,
"formula_full": "Er2 Re4 Si2 C2",
"formula_reduced": "ErRe2SiC",
"formula_anonymous": "ABCD2",
"energy": -92.75755614000002,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:24.429000Z",
"spacegroup": 63
},
{
"id": "mp-780325",
"created_at": "2022-09-04T14:43:21.849437Z",
"structure_string": "Li4 Mn4 Si4 O16\n1.0\n2.771665 4.058171 0.000008\n-8.313706 4.057292 -0.000016\n0.000014 0.000004 6.325117\nLi Mn Si O\n4 4 4 16\ndirect\n0.490011 0.163327 0.749999 Li\n0.990012 0.663324 0.749999 Li\n0.009989 0.336677 0.249999 Li\n0.509990 0.836677 0.250000 Li\n0.500030 0.500001 0.000001 Mn\n0.499971 0.499989 0.499992 Mn\n0.999977 0.000022 0.999989 Mn\n0.000028 0.999971 0.500007 Mn\n0.519145 0.173084 0.250001 Si\n0.019143 0.673081 0.250008 Si\n0.980858 0.326920 0.750008 Si\n0.480857 0.826913 0.750002 Si\n0.672655 0.382575 0.749998 O\n0.172658 0.882575 0.750001 O\n0.589734 0.355158 0.250000 O\n0.089726 0.855160 0.250000 O\n0.910274 0.144842 0.749999 O\n0.410267 0.644847 0.750000 O\n0.827346 0.117425 0.250000 O\n0.327342 0.617430 0.249998 O\n0.348966 0.116317 0.036506 O\n0.848986 0.616320 0.036507 O\n0.348964 0.116317 0.463493 O\n0.848956 0.616311 0.463492 O\n0.151012 0.383682 0.536507 O\n0.651031 0.883682 0.536510 O\n0.151037 0.383691 0.963489 O\n0.651032 0.883683 0.963493 O\n",
"nsites": 28,
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"elements": [
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"Mn",
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],
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"density": 3.594160139581321,
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"volume": 284.52839786912256,
"volume_molar": 6.119535936375501,
"formula_full": "Li4 Mn4 Si4 O16",
"formula_reduced": "LiMnSiO4",
"formula_anonymous": "ABCD4",
"energy": -218.3453568,
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"updated_at": "2021-11-28T01:36:16.924000Z",
"spacegroup": 63
},
{
"id": "mp-1174054",
"created_at": "2022-09-04T14:43:34.270636Z",
"structure_string": "Li4 Mn1 Co3 O8\n1.0\n5.166464 -2.930729 0.000000\n5.166464 2.930729 0.000000\n3.503978 0.000000 4.796213\nLi Mn Co O\n4 1 3 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.765736 0.765736 0.238882 O\n0.238882 0.765736 0.765736 O\n0.765736 0.238882 0.765736 O\n0.258562 0.258562 0.258562 O\n0.234264 0.234264 0.761118 O\n0.761118 0.234264 0.234264 O\n0.234264 0.761118 0.234264 O\n0.741438 0.741438 0.741438 O\n",
"nsites": 16,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.430163193806277,
"density_atomic": 0.11015962675965026,
"volume": 145.24377460818113,
"volume_molar": 5.466740345026128,
"formula_full": "Li4 Mn1 Co3 O8",
"formula_reduced": "Li4MnCo3O8",
"formula_anonymous": "AB3C4D8",
"energy": -105.93279793,
"energy_per_atom": -6.620799870625,
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"updated_at": "2021-11-28T01:36:18.301000Z",
"spacegroup": 166
},
{
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}