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{
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{
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"structure_string": "Ho10 Ni2 Pb6\n1.0\n4.569737 -7.915017 0.000000\n4.569737 7.915017 0.000000\n0.000000 0.000000 6.683616\nHo Ni Pb\n10 2 6\ndirect\n0.000000 0.762991 0.750000 Ho\n0.333333 0.666667 0.500000 Ho\n0.762991 0.762991 0.250000 Ho\n0.762991 0.000000 0.750000 Ho\n0.237009 0.000000 0.250000 Ho\n0.666667 0.333333 0.500000 Ho\n0.237009 0.237009 0.750000 Ho\n0.333333 0.666667 0.000000 Ho\n0.000000 0.237009 0.250000 Ho\n0.666667 0.333333 0.000000 Ho\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.399934 0.399934 0.250000 Pb\n0.600066 0.600066 0.750000 Pb\n0.600066 0.000000 0.250000 Pb\n0.399934 0.000000 0.750000 Pb\n0.000000 0.600066 0.250000 Pb\n0.000000 0.399934 0.750000 Pb\n",
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{
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{
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{
"id": "mp-16281",
"created_at": "2022-09-04T14:39:46.469238Z",
"structure_string": "Cd4 Sb4 O14\n1.0\n-3.670546 3.751649 5.183246\n3.670546 -3.751649 5.183246\n3.670546 3.751649 -5.183246\nCd Sb O\n4 4 14\ndirect\n0.000000 0.000000 0.500000 Cd\n0.000000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.500000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.445175 0.090118 0.770513 O\n0.554825 0.325338 0.644942 O\n0.180396 0.409882 0.355058 O\n0.819604 0.174662 0.229487 O\n0.554825 0.909882 0.229487 O\n0.445175 0.674662 0.355058 O\n0.819604 0.590118 0.644942 O\n0.180396 0.825338 0.770513 O\n0.597658 0.750000 0.847658 O\n0.402342 0.250000 0.152342 O\n0.166761 0.902931 0.263830 O\n0.833239 0.097069 0.736170 O\n0.860899 0.597069 0.263830 O\n0.139101 0.402931 0.736170 O\n",
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{
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"structure_string": "Li12 V12 Si12 O48\n1.0\n5.498907 0.000000 0.000000\n0.000000 8.283658 0.000000\n0.000000 0.000000 18.795964\nLi V Si O\n12 12 12 48\ndirect\n0.474241 0.175110 0.916930 Li\n0.025759 0.675110 0.916930 Li\n0.500000 0.830107 0.750000 Li\n0.000000 0.330107 0.750000 Li\n0.525759 0.175110 0.583070 Li\n0.974241 0.675110 0.583070 Li\n0.474241 0.824890 0.416930 Li\n0.025759 0.324890 0.416930 Li\n0.500000 0.169893 0.250000 Li\n0.000000 0.669893 0.250000 Li\n0.525759 0.824890 0.083070 Li\n0.974241 0.324890 0.083070 Li\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 V\n0.999141 0.000872 0.833158 V\n0.500859 0.500872 0.833158 V\n0.000859 0.000872 0.666842 V\n0.499141 0.500872 0.666842 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.500000 V\n0.999141 0.999128 0.333158 V\n0.500859 0.499128 0.333158 V\n0.000859 0.999128 0.166842 V\n0.499141 0.499128 0.166842 V\n0.503265 0.849137 0.916576 Si\n0.996735 0.349137 0.916576 Si\n0.500000 0.152227 0.750000 Si\n0.000000 0.652227 0.750000 Si\n0.496735 0.849137 0.583424 Si\n0.003265 0.349137 0.583424 Si\n0.503265 0.150863 0.416576 Si\n0.996735 0.650863 0.416576 Si\n0.500000 0.847773 0.250000 Si\n0.000000 0.347773 0.250000 Si\n0.496735 0.150863 0.083424 Si\n0.003265 0.650863 0.083424 Si\n0.002327 0.762727 0.012158 O\n0.502327 0.737273 0.987842 O\n0.997673 0.237273 0.987842 O\n0.756711 0.473343 0.916586 O\n0.238810 0.471966 0.916676 O\n0.261190 0.971966 0.916676 O\n0.743289 0.973343 0.916586 O\n0.497928 0.737537 0.845210 O\n0.002072 0.237537 0.845210 O\n0.497712 0.263450 0.821426 O\n0.002288 0.763450 0.821426 O\n0.238846 0.527534 0.749977 O\n0.761154 0.527534 0.750023 O\n0.738846 0.027534 0.750023 O\n0.261154 0.027534 0.749977 O\n0.502288 0.263450 0.678574 O\n0.997712 0.763450 0.678574 O\n0.502072 0.737537 0.654790 O\n0.997928 0.237537 0.654790 O\n0.243289 0.473343 0.583414 O\n0.761190 0.471966 0.583324 O\n0.738810 0.971966 0.583324 O\n0.256711 0.973343 0.583414 O\n0.497673 0.737273 0.512158 O\n0.002327 0.237273 0.512158 O\n0.502327 0.262727 0.487842 O\n0.997673 0.762727 0.487842 O\n0.756711 0.526657 0.416586 O\n0.238810 0.528034 0.416676 O\n0.261190 0.028034 0.416676 O\n0.743289 0.026657 0.416586 O\n0.497928 0.262463 0.345210 O\n0.002072 0.762463 0.345210 O\n0.497712 0.736550 0.321426 O\n0.002288 0.236550 0.321426 O\n0.761154 0.472466 0.250023 O\n0.238846 0.472466 0.249977 O\n0.261154 0.972466 0.249977 O\n0.738846 0.972466 0.250023 O\n0.502288 0.736550 0.178574 O\n0.997712 0.236550 0.178574 O\n0.502072 0.262463 0.154790 O\n0.997928 0.762463 0.154790 O\n0.243289 0.526657 0.083414 O\n0.761190 0.528034 0.083324 O\n0.738810 0.028034 0.083324 O\n0.256711 0.026657 0.083414 O\n0.497673 0.262727 0.012158 O\n",
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{
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"structure_string": "Li12 Mn4 P8 O32\n1.0\n18.351326 0.000000 0.000000\n0.000000 4.837050 0.000000\n0.000000 4.489207 6.454115\nLi Mn P O\n12 4 8 32\ndirect\n0.121615 0.283439 0.497225 Li\n0.052890 0.977253 0.289265 Li\n0.198118 0.633810 0.677033 Li\n0.301882 0.633810 0.177033 Li\n0.801882 0.366190 0.322967 Li\n0.621615 0.716561 0.002775 Li\n0.378385 0.283439 0.997225 Li\n0.698118 0.366190 0.822967 Li\n0.447110 0.977253 0.789265 Li\n0.878385 0.716561 0.502775 Li\n0.552890 0.022747 0.210735 Li\n0.947110 0.022747 0.710735 Li\n0.126910 0.816991 0.983076 Mn\n0.373090 0.816991 0.483076 Mn\n0.626910 0.183009 0.516924 Mn\n0.873090 0.183009 0.016924 Mn\n0.287122 0.124839 0.700459 P\n0.787122 0.875161 0.799541 P\n0.712878 0.875161 0.299541 P\n0.538485 0.492467 0.730434 P\n0.038485 0.507533 0.769566 P\n0.461515 0.507533 0.269566 P\n0.961515 0.492467 0.230434 P\n0.212878 0.124839 0.200459 P\n0.703815 0.835382 0.785120 O\n0.203815 0.164618 0.714880 O\n0.802661 0.165924 0.829971 O\n0.930642 0.444751 0.424615 O\n0.302661 0.834076 0.670029 O\n0.433528 0.168980 0.467620 O\n0.953848 0.529177 0.764307 O\n0.796185 0.835382 0.285120 O\n0.686667 0.532897 0.499693 O\n0.935369 0.187920 0.221254 O\n0.430642 0.555249 0.075385 O\n0.435369 0.812080 0.278746 O\n0.064631 0.812080 0.778746 O\n0.186667 0.467103 0.000307 O\n0.933528 0.831020 0.032380 O\n0.813333 0.532897 0.999693 O\n0.046152 0.470823 0.235693 O\n0.564631 0.187920 0.721254 O\n0.328295 0.046545 0.891366 O\n0.296185 0.164618 0.214880 O\n0.313333 0.467103 0.500307 O\n0.569358 0.444751 0.924615 O\n0.828295 0.953455 0.608634 O\n0.197339 0.834076 0.170029 O\n0.069358 0.555249 0.575385 O\n0.546152 0.529177 0.264307 O\n0.671705 0.953455 0.108634 O\n0.066472 0.168980 0.967620 O\n0.453848 0.470823 0.735693 O\n0.171705 0.046545 0.391366 O\n0.697339 0.165924 0.329971 O\n0.566472 0.831020 0.532380 O\n",
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"elements": [
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],
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"volume": 572.9077884606123,
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"formula_full": "Li12 Mn4 P8 O32",
"formula_reduced": "Li3Mn(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -406.3455171,
"energy_per_atom": -7.256169948214286,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -377.6895171,
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"updated_at": "2021-11-28T01:34:32.956000Z",
"spacegroup": 14
},
{
"id": "mp-1446098",
"created_at": "2022-09-04T14:39:46.236427Z",
"structure_string": "Mg2 Cr2 F8\n1.0\n-2.549549 2.593869 5.202994\n2.549549 -2.593869 5.202994\n2.549549 2.593869 -5.202994\nMg Cr F\n2 2 8\ndirect\n0.750000 0.750000 0.000000 Mg\n0.250000 0.250000 0.000000 Mg\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.945043 0.426771 0.100500 F\n0.673729 0.155457 0.100500 F\n0.054957 0.573229 0.899500 F\n0.554957 0.655457 0.481728 F\n0.326271 0.844543 0.899500 F\n0.826271 0.926771 0.481728 F\n0.445043 0.344543 0.518272 F\n0.173729 0.073229 0.518272 F\n",
"nsites": 12,
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"elements": [
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"Cr",
"F"
],
"chemical_system": "Cr-F-Mg",
"density": 3.6748464822004685,
"density_atomic": 0.08718796229221375,
"volume": 137.63367883035903,
"volume_molar": 6.90707822694212,
"formula_full": "Mg2 Cr2 F8",
"formula_reduced": "MgCrF4",
"formula_anonymous": "ABC4",
"energy": -76.53506807000001,
"energy_per_atom": -6.377922339166667,
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"total_magnetization": 1.35e-05,
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"updated_at": "2021-11-28T01:34:31.685000Z",
"spacegroup": 72
},
{
"id": "mp-772119",
"created_at": "2022-09-04T14:39:46.238274Z",
"structure_string": "Mn6 V4 O20\n1.0\n5.009325 -0.022670 0.224073\n-1.231990 5.428901 -0.290685\n1.155493 -0.525176 14.265468\nMn V O\n6 4 20\ndirect\n0.500131 0.000263 0.499977 Mn\n0.245275 0.435391 0.450244 Mn\n0.754706 0.564578 0.549760 Mn\n0.999994 0.499996 0.999996 Mn\n0.745307 0.935432 0.950247 Mn\n0.254684 0.064549 0.049749 Mn\n0.761102 0.380381 0.337751 V\n0.261120 0.880317 0.837779 V\n0.738876 0.119627 0.162215 V\n0.238874 0.619651 0.662240 V\n0.628204 0.628455 0.427527 O\n0.128174 0.128463 0.927534 O\n0.871806 0.871484 0.072470 O\n0.371808 0.371493 0.572486 O\n0.862909 0.274211 0.477263 O\n0.362907 0.774200 0.977241 O\n0.637085 0.225786 0.022758 O\n0.137125 0.725752 0.522764 O\n0.807488 0.060655 0.271655 O\n0.307499 0.560646 0.771684 O\n0.692492 0.439384 0.228322 O\n0.192484 0.939359 0.728352 O\n0.089077 0.320560 0.108163 O\n0.589058 0.820579 0.608170 O\n0.410953 0.179419 0.391817 O\n0.910889 0.679405 0.891835 O\n0.114774 0.507940 0.340325 O\n0.614770 0.008079 0.840353 O\n0.385225 0.991915 0.159642 O\n0.885201 0.492031 0.659682 O\n",
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"elements": [
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],
"chemical_system": "Mn-O-V",
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"volume": 385.5350684786771,
"volume_molar": 7.739154834316108,
"formula_full": "Mn6 V4 O20",
"formula_reduced": "Mn3V2O10",
"formula_anonymous": "A2B3C10",
"energy": -250.90931162,
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"updated_at": "2021-11-28T01:34:41.369000Z",
"spacegroup": 2
}
]
}