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{
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{
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{
"id": "mp-1215621",
"created_at": "2022-09-04T14:47:36.242414Z",
"structure_string": "Yb2 Ge2 Au2\n1.0\n2.254076 5.273939 0.000000\n-2.254076 5.273939 0.000000\n0.000000 4.892757 5.321951\nYb Ge Au\n2 2 2\ndirect\n0.537263 0.537263 0.700776 Yb\n0.462737 0.462737 0.299224 Yb\n0.844502 0.844502 0.104335 Ge\n0.155498 0.155498 0.895665 Ge\n0.178782 0.178782 0.279185 Au\n0.821218 0.821218 0.720815 Au\n",
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"formula_full": "Yb2 Ge2 Au2",
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{
"id": "mp-1110605",
"created_at": "2022-09-04T14:47:35.621224Z",
"structure_string": "Rb2 Nb1 Ag1 F6\n1.0\n0.000000 4.556372 4.556372\n4.556372 0.000000 4.556372\n4.556372 4.556372 0.000000\nRb Nb Ag F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Ag\n0.768476 0.231524 0.231524 F\n0.231524 0.231524 0.768476 F\n0.231524 0.768476 0.768476 F\n0.231524 0.768476 0.231524 F\n0.768476 0.231524 0.768476 F\n0.768476 0.768476 0.231524 F\n",
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{
"id": "mp-867821",
"created_at": "2022-09-04T14:47:36.126294Z",
"structure_string": "Ta1 Ti1 Mn2\n1.0\n0.000000 3.023509 3.023509\n3.023509 0.000000 3.023509\n3.023509 3.023509 0.000000\nTa Ti Mn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 Mn\n",
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{
"id": "mp-1080723",
"created_at": "2022-09-04T14:47:36.127629Z",
"structure_string": "Hf2 Cu2 Ge2 As2\n1.0\n3.732924 0.000000 0.000000\n0.000000 3.732924 0.000000\n0.000000 0.000000 9.494744\nHf Cu Ge As\n2 2 2 2\ndirect\n0.000000 0.500000 0.773068 Hf\n0.500000 0.000000 0.226932 Hf\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Ge\n0.000000 0.000000 0.000000 Ge\n0.000000 0.500000 0.319775 As\n0.500000 0.000000 0.680225 As\n",
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"density": 9.77943603099629,
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"volume": 132.30661420619614,
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"formula_full": "Hf2 Cu2 Ge2 As2",
"formula_reduced": "HfCuGeAs",
"formula_anonymous": "ABCD",
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{
"id": "mp-27036",
"created_at": "2022-09-04T14:47:36.129701Z",
"structure_string": "Cr1 P2 O7\n1.0\n3.951657 3.308045 0.000000\n-3.951657 3.308045 0.000000\n0.000000 1.008612 4.435406\nCr P O\n1 2 7\ndirect\n0.887721 0.112279 0.000000 Cr\n0.334021 0.259914 0.409921 P\n0.740086 0.665979 0.590079 P\n0.862698 0.444637 0.736574 O\n0.143010 0.336429 0.197447 O\n0.184159 0.078271 0.704619 O\n0.663571 0.856990 0.802553 O\n0.461132 0.538868 0.500000 O\n0.921729 0.815841 0.295381 O\n0.555363 0.137302 0.263426 O\n",
"nsites": 10,
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"formula_full": "Cr1 P2 O7",
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{
"id": "mp-34015",
"created_at": "2022-09-04T14:47:35.427301Z",
"structure_string": "Mg10 Fe9 O24\n1.0\n5.968313 0.000000 0.000000\n-2.939641 5.355918 0.000000\n-0.099895 -0.299350 14.701004\nMg Fe O\n10 9 24\ndirect\n0.834422 0.166017 0.792009 Mg\n0.665679 0.335688 0.957858 Mg\n0.333902 0.649932 0.672509 Mg\n0.159142 0.814012 0.464581 Mg\n0.999764 0.997656 0.627112 Mg\n0.833661 0.658447 0.290862 Mg\n0.627757 0.241986 0.342905 Mg\n0.333626 0.666439 0.292778 Mg\n0.508723 0.517801 0.117424 Mg\n0.007717 0.516501 0.116587 Mg\n0.996934 0.991301 0.003590 Fe\n0.334323 0.684233 0.913617 Fe\n0.836406 0.673901 0.790432 Fe\n0.657959 0.333770 0.580610 Fe\n0.159424 0.326835 0.454942 Fe\n0.328587 0.166023 0.790137 Fe\n0.040242 0.087734 0.239550 Fe\n0.646868 0.807919 0.464960 Fe\n0.510809 0.020860 0.125861 Fe\n0.983717 0.502112 0.870460 O\n0.508863 0.497896 0.868981 O\n0.666880 0.336110 0.713769 O\n0.502696 0.025166 0.870313 O\n0.311911 0.154892 0.535655 O\n0.160729 0.299535 0.715373 O\n0.837555 0.152889 0.536110 O\n0.156650 0.841488 0.716193 O\n0.995052 0.993157 0.373106 O\n0.000737 0.997093 0.870754 O\n0.834845 0.677725 0.540004 O\n0.694488 0.836084 0.715559 O\n0.677598 0.849083 0.211026 O\n0.468277 0.924542 0.388664 O\n0.171055 0.851507 0.212036 O\n0.502091 0.494860 0.374384 O\n0.345609 0.696564 0.045070 O\n0.324668 0.636534 0.535428 O\n0.998139 0.488890 0.373165 O\n0.201847 0.402228 0.197876 O\n0.825636 0.655871 0.040640 O\n0.824158 0.174891 0.045778 O\n0.674502 0.343758 0.206128 O\n0.349685 0.176735 0.046871 O\n",
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{
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{
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"structure_string": "Tb2 Fe2 Ge4\n1.0\n2.086218 -8.158255 0.000000\n2.086218 8.158255 0.000000\n0.000000 0.000000 4.304194\nTb Fe Ge\n2 2 4\ndirect\n0.893476 0.106524 0.250000 Tb\n0.106524 0.893476 0.750000 Tb\n0.684266 0.315734 0.250000 Fe\n0.315734 0.684266 0.750000 Fe\n0.544156 0.455844 0.250000 Ge\n0.455844 0.544156 0.750000 Ge\n0.252949 0.747051 0.250000 Ge\n0.747051 0.252949 0.750000 Ge\n",
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{
"id": "mp-1248193",
"created_at": "2022-09-04T14:47:35.559531Z",
"structure_string": "Al12 Si12 Ag16 S5 O48\n1.0\n9.009726 0.007334 0.003075\n0.007476 8.924458 0.000173\n0.005744 0.000719 17.989717\nAl Si Ag S O\n12 12 16 5 48\ndirect\n0.997465 0.749361 0.245951 Al\n0.997257 0.250852 0.752574 Al\n0.000174 0.749363 0.752743 Al\n0.248324 0.500097 0.999502 Al\n0.248688 0.500590 0.499761 Al\n0.498864 0.000040 0.372201 Al\n0.499349 0.999539 0.123720 Al\n0.498786 0.000334 0.627020 Al\n0.499030 0.000173 0.875210 Al\n0.749117 0.499308 0.999395 Al\n0.748697 0.499786 0.499787 Al\n0.999986 0.250716 0.245987 Al\n0.998568 0.499757 0.122885 Si\n0.249621 0.000186 0.246646 Si\n0.249544 0.999671 0.752125 Si\n0.498637 0.749299 0.999557 Si\n0.498323 0.749213 0.499811 Si\n0.499417 0.250221 0.999366 Si\n0.499142 0.251138 0.499755 Si\n0.748236 0.999960 0.246660 Si\n0.748165 0.000455 0.751960 Si\n0.998795 0.500176 0.372963 Si\n0.998774 0.500222 0.626079 Si\n0.998699 0.500028 0.876042 Si\n0.159301 0.154929 0.073561 Ag\n0.178461 0.179249 0.592781 Ag\n0.180280 0.819166 0.404956 Ag\n0.157037 0.846158 0.923989 Ag\n0.337631 0.339695 0.323391 Ag\n0.351467 0.646078 0.167716 Ag\n0.348748 0.352001 0.830612 Ag\n0.340387 0.659134 0.675716 Ag\n0.643893 0.353959 0.167873 Ag\n0.659859 0.660267 0.322890 Ag\n0.657788 0.342309 0.676165 Ag\n0.648490 0.648108 0.830332 Ag\n0.817311 0.181315 0.405209 Ag\n0.840398 0.843383 0.072711 Ag\n0.842508 0.153329 0.923657 Ag\n0.818890 0.821032 0.592763 Ag\n0.108174 0.001784 0.497696 S\n0.498025 0.500096 0.747763 S\n0.497988 0.500358 0.253645 S\n0.999715 0.999794 0.999990 S\n0.889529 0.997682 0.497355 S\n0.065773 0.636309 0.173845 O\n0.059525 0.359610 0.322743 O\n0.060124 0.639960 0.676344 O\n0.065486 0.363196 0.824865 O\n0.135472 0.432195 0.072324 O\n0.135698 0.437443 0.573965 O\n0.135580 0.562115 0.425211 O\n0.135134 0.567360 0.926629 O\n0.149296 0.139529 0.214920 O\n0.144108 0.136335 0.719871 O\n0.144287 0.863341 0.278378 O\n0.148927 0.860867 0.783866 O\n0.348793 0.061426 0.317233 O\n0.352594 0.932573 0.179620 O\n0.351988 0.066922 0.819357 O\n0.349396 0.937752 0.681928 O\n0.359865 0.351447 0.469423 O\n0.360724 0.647971 0.032129 O\n0.362100 0.352832 0.967059 O\n0.357777 0.650988 0.530308 O\n0.434140 0.148074 0.067818 O\n0.439007 0.148300 0.569417 O\n0.439465 0.852223 0.429912 O\n0.433660 0.851999 0.931167 O\n0.558085 0.148026 0.429875 O\n0.564968 0.148608 0.930734 O\n0.564444 0.850322 0.068250 O\n0.558368 0.852075 0.569476 O\n0.636641 0.351812 0.032405 O\n0.637633 0.648852 0.469442 O\n0.635290 0.646386 0.966751 O\n0.639654 0.349351 0.530329 O\n0.645223 0.067677 0.179732 O\n0.648963 0.938562 0.317240 O\n0.648289 0.062688 0.681885 O\n0.645590 0.932971 0.819141 O\n0.853534 0.136509 0.278668 O\n0.848685 0.139259 0.783897 O\n0.848462 0.860616 0.214848 O\n0.853486 0.863717 0.719857 O\n0.861880 0.438271 0.425207 O\n0.862303 0.432170 0.926528 O\n0.862023 0.567221 0.072130 O\n0.861987 0.562774 0.573864 O\n0.937162 0.359743 0.676049 O\n0.931352 0.363364 0.173863 O\n0.937768 0.640819 0.322850 O\n0.931749 0.637132 0.825172 O\n",
"nsites": 93,
"nelements": 5,
"elements": [
"Al",
"Si",
"Ag",
"S",
"O"
],
"chemical_system": "Ag-Al-O-S-Si",
"density": 3.805521176280201,
"density_atomic": 0.06429327184622789,
"volume": 1446.4966135559384,
"volume_molar": 9.366673350212029,
"formula_full": "Al12 Si12 Ag16 S5 O48",
"formula_reduced": "Al12Si12Ag16S5O48",
"formula_anonymous": "A5B12C12D16E48",
"energy": -642.69447077,
"energy_per_atom": -6.910693234086021,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -607.20347077,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.807000Z",
"spacegroup": 3
},
{
"id": "mp-1079334",
"created_at": "2022-09-04T14:47:35.572332Z",
"structure_string": "Sr2 Tc2 O6\n1.0\n-2.805021 2.815281 3.980054\n2.805021 -2.815281 3.980054\n2.805021 2.815281 -3.980054\nSr Tc O\n2 2 6\ndirect\n0.250026 0.750000 0.500026 Sr\n0.749974 0.250000 0.499974 Sr\n0.500000 0.500000 0.000000 Tc\n0.000000 0.000000 0.000000 Tc\n0.714606 0.750000 0.964606 O\n0.285394 0.250000 0.035394 O\n0.233138 0.233138 0.500000 O\n0.766862 0.266862 0.000000 O\n0.233138 0.733138 0.000000 O\n0.766862 0.766862 0.500000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sr",
"Tc",
"O"
],
"chemical_system": "O-Sr-Tc",
"density": 6.171332477357585,
"density_atomic": 0.07954139032885749,
"volume": 125.72070916356633,
"volume_molar": 7.571078070300183,
"formula_full": "Sr2 Tc2 O6",
"formula_reduced": "SrTcO3",
"formula_anonymous": "ABC3",
"energy": -78.32268012,
"energy_per_atom": -7.832268012,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -74.20068012,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.2394916,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.767000Z",
"spacegroup": 74
}
]
}