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{
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{
"id": "mp-1099299",
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"structure_string": "Mg6 Cd1 Sn1\n1.0\n3.130515 -5.590514 0.000000\n3.130515 5.590514 0.000000\n0.000000 0.000000 5.209602\nMg Cd Sn\n6 1 1\ndirect\n0.165632 0.336801 0.000000 Mg\n0.663199 0.834368 0.000000 Mg\n0.667210 0.332790 0.000000 Mg\n0.336502 0.170069 0.500000 Mg\n0.829931 0.663498 0.500000 Mg\n0.831544 0.168456 0.500000 Mg\n0.344467 0.655533 0.500000 Cd\n0.161514 0.838486 0.000000 Sn\n",
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"formula_full": "Mg6 Cd1 Sn1",
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{
"id": "mp-1180514",
"created_at": "2022-09-04T14:39:06.058183Z",
"structure_string": "Li1 Ti1 S2 O2\n1.0\n1.783610 2.927295 0.000000\n-1.783610 2.927295 0.000000\n0.000000 0.736980 9.601308\nLi Ti S O\n1 1 2 2\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n0.681950 0.681950 0.854176 S\n0.318050 0.318050 0.145824 S\n0.580189 0.580189 0.443878 O\n0.419811 0.419811 0.556122 O\n",
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"formula_full": "Li1 Ti1 S2 O2",
"formula_reduced": "LiTi(SO)2",
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"updated_at": "2021-11-28T01:34:25.792000Z",
"spacegroup": 12
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{
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"created_at": "2022-09-04T14:39:06.258330Z",
"structure_string": "Li2 Nb1 P2 O8\n1.0\n2.470495 -4.279023 0.000000\n2.470495 4.279023 0.000000\n0.000000 0.000000 7.721113\nLi Nb P O\n2 1 2 8\ndirect\n0.333333 0.666667 0.666855 Li\n0.666667 0.333333 0.333145 Li\n0.000000 0.000000 0.000000 Nb\n0.333333 0.666667 0.233261 P\n0.666667 0.333333 0.766739 P\n0.037621 0.675894 0.160930 O\n0.333333 0.666667 0.427027 O\n0.324106 0.361727 0.160930 O\n0.638273 0.962379 0.160930 O\n0.361727 0.037621 0.839070 O\n0.675894 0.638273 0.839070 O\n0.666667 0.333333 0.572973 O\n0.962379 0.324106 0.839070 O\n",
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"formula_full": "Li2 Nb1 P2 O8",
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{
"id": "mp-1043764",
"created_at": "2022-09-04T14:39:06.259198Z",
"structure_string": "Ti2 Bi2 P6 O24\n1.0\n9.000601 -0.033015 -0.023023\n4.724995 7.660700 -0.023023\n4.724995 2.625808 7.196666\nTi Bi P O\n2 2 6 24\ndirect\n0.139399 0.139399 0.139399 Ti\n0.639399 0.639399 0.639399 Ti\n0.354370 0.354370 0.354370 Bi\n0.854370 0.854370 0.854370 Bi\n0.033268 0.455417 0.754164 P\n0.455417 0.754164 0.033268 P\n0.754164 0.033268 0.455417 P\n0.254164 0.955417 0.533268 P\n0.533268 0.254164 0.955417 P\n0.955417 0.533268 0.254164 P\n0.118297 0.528544 0.276662 O\n0.276662 0.118297 0.528544 O\n0.057343 0.283140 0.929178 O\n0.528544 0.276662 0.118297 O\n0.028544 0.618297 0.776662 O\n0.220311 0.429398 0.590795 O\n0.283140 0.929178 0.057343 O\n0.429398 0.590795 0.220311 O\n0.217161 0.998883 0.365416 O\n0.590795 0.220311 0.429398 O\n0.090795 0.929398 0.720311 O\n0.365416 0.217161 0.998883 O\n0.618297 0.776662 0.028544 O\n0.929178 0.057343 0.283140 O\n0.429178 0.783140 0.557343 O\n0.776662 0.028544 0.618297 O\n0.557343 0.429178 0.783140 O\n0.720311 0.090795 0.929398 O\n0.783140 0.557343 0.429178 O\n0.998883 0.365416 0.217161 O\n0.498883 0.717161 0.865416 O\n0.929398 0.720311 0.090795 O\n0.717161 0.865416 0.498883 O\n0.865416 0.498883 0.717161 O\n",
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"density": 3.609765156940093,
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"volume": 498.4347031843206,
"volume_molar": 8.828364536014115,
"formula_full": "Ti2 Bi2 P6 O24",
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"energy": -260.51060588,
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{
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"structure_string": "Li2 Fe4 C8 O24\n1.0\n-1.993804 -2.134546 -4.606720\n-7.532970 6.472822 -0.860578\n7.571351 4.847917 -4.439178\nLi Fe C O\n2 4 8 24\ndirect\n0.407696 0.357589 0.178442 Li\n0.913391 0.854618 0.679506 Li\n0.359214 0.010545 0.507522 Fe\n0.601850 0.485754 0.487318 Fe\n0.843738 0.511911 0.005839 Fe\n0.105223 0.987725 0.989778 Fe\n0.950012 0.704170 0.918071 C\n0.456745 0.203818 0.419562 C\n0.711374 0.417924 0.704789 C\n0.217420 0.914393 0.206640 C\n0.712994 0.576642 0.293414 C\n0.213954 0.075640 0.791844 C\n0.912020 0.284597 0.075244 C\n0.416532 0.781214 0.573121 C\n0.005589 0.808689 0.870154 O\n0.505053 0.307918 0.368884 O\n0.723829 0.675410 0.915627 O\n0.232472 0.170089 0.413466 O\n0.490187 0.410392 0.645560 O\n0.994340 0.909604 0.152309 O\n0.865991 0.457179 0.632113 O\n0.370089 0.952101 0.130307 O\n0.770965 0.389049 0.821046 O\n0.288475 0.885524 0.321695 O\n0.116471 0.623895 0.968384 O\n0.625625 0.127571 0.473851 O\n0.774028 0.620911 0.192258 O\n0.291212 0.118613 0.693967 O\n0.693747 0.348289 0.071953 O\n0.202054 0.849563 0.573622 O\n0.866511 0.552717 0.393309 O\n0.363160 0.052634 0.896045 O\n0.486152 0.550121 0.305339 O\n0.987537 0.049371 0.798992 O\n0.093646 0.357604 0.063633 O\n0.602787 0.849091 0.558426 O\n0.946386 0.160098 0.089564 O\n0.437057 0.657093 0.588979 O\n",
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{
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"structure_string": "Sr4 Y2 W4 O14\n1.0\n-2.788640 2.927308 13.353008\n2.788640 -2.927308 13.353008\n2.788640 2.927308 -13.353008\nSr Y W O\n4 2 4 14\ndirect\n0.770036 0.710642 0.854015 Sr\n0.143373 0.289358 0.059394 Sr\n0.643373 0.583979 0.854015 Sr\n0.270036 0.416021 0.059394 Sr\n0.517696 0.500000 0.017696 Y\n0.017696 0.000000 0.017696 Y\n0.450218 0.928833 0.523125 W\n0.594292 0.071167 0.521385 W\n0.094292 0.572907 0.523125 W\n0.950218 0.427093 0.521385 W\n0.979275 0.545500 0.024775 O\n0.479275 0.454500 0.433775 O\n0.211277 0.197645 0.515368 O\n0.317723 0.802355 0.013631 O\n0.817723 0.804092 0.515368 O\n0.711277 0.195908 0.013631 O\n0.726941 0.691386 0.525545 O\n0.834159 0.308614 0.035555 O\n0.334159 0.298604 0.525545 O\n0.226941 0.701396 0.035555 O\n0.920882 0.386885 0.595779 O\n0.208894 0.613115 0.533997 O\n0.708894 0.174897 0.595779 O\n0.420882 0.825103 0.533997 O\n",
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{
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"created_at": "2022-09-04T14:39:06.279940Z",
"structure_string": "Fe4 Cu2 O8\n1.0\n2.989678 -3.017344 4.266551\n2.989224 3.016734 -4.266659\n2.989067 3.017267 4.266932\nFe Cu O\n4 2 8\ndirect\n0.749986 0.375011 0.874996 Fe\n0.250010 0.375011 0.374998 Fe\n0.750021 0.375016 0.374993 Fe\n0.249992 0.874991 0.374980 Fe\n0.999949 0.003450 0.996566 Cu\n0.500028 0.746695 0.753241 Cu\n0.771370 0.610566 0.618107 O\n0.231500 0.615886 0.615761 O\n0.768590 0.152947 0.615565 O\n0.268710 0.134254 0.134321 O\n0.728502 0.139391 0.132035 O\n0.228521 0.610449 0.160774 O\n0.271626 0.139550 0.589128 O\n0.731195 0.596783 0.134535 O\n",
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{
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"structure_string": "Sr10 Fe10 O29\n1.0\n3.906013 0.000000 0.000000\n0.000000 7.851838 0.000000\n0.000000 0.000000 19.695936\nSr Fe O\n10 10 29\ndirect\n0.000000 0.254295 0.702295 Sr\n0.000000 0.250688 0.900248 Sr\n0.000000 0.250688 0.099752 Sr\n0.000000 0.254295 0.297705 Sr\n0.000000 0.266657 0.500000 Sr\n0.000000 0.745705 0.702295 Sr\n0.000000 0.749312 0.900248 Sr\n0.000000 0.749312 0.099752 Sr\n0.000000 0.745705 0.297705 Sr\n0.000000 0.733343 0.500000 Sr\n0.500000 0.000000 0.606344 Fe\n0.500000 0.000000 0.801466 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.198534 Fe\n0.500000 0.000000 0.393656 Fe\n0.500000 0.500000 0.600172 Fe\n0.500000 0.500000 0.800350 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.199650 Fe\n0.500000 0.500000 0.399828 Fe\n0.500000 0.240069 0.593371 O\n0.500000 0.250564 0.798826 O\n0.500000 0.248660 0.000000 O\n0.500000 0.250564 0.201174 O\n0.500000 0.240069 0.406629 O\n0.500000 0.759931 0.593371 O\n0.500000 0.749436 0.798826 O\n0.500000 0.751340 0.000000 O\n0.500000 0.749436 0.201174 O\n0.500000 0.759931 0.406629 O\n0.500000 0.000000 0.701596 O\n0.500000 0.000000 0.898949 O\n0.500000 0.000000 0.101051 O\n0.500000 0.000000 0.298404 O\n0.500000 0.500000 0.698108 O\n0.500000 0.500000 0.900762 O\n0.500000 0.500000 0.099238 O\n0.500000 0.500000 0.301892 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.586903 O\n0.000000 0.000000 0.799124 O\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.200876 O\n0.000000 0.000000 0.413097 O\n0.000000 0.500000 0.600077 O\n0.000000 0.500000 0.798667 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.201333 O\n0.000000 0.500000 0.399923 O\n",
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{
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"structure_string": "Ca2 Zn1 Ga1\n1.0\n0.000000 3.675013 3.675013\n3.675013 0.000000 3.675013\n3.675013 3.675013 0.000000\nCa Zn Ga\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ga\n",
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"elements": [
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"Zn",
"Ga"
],
"chemical_system": "Ca-Ga-Zn",
"density": 3.6013247519425797,
"density_atomic": 0.04029520379429434,
"volume": 99.26739719247644,
"volume_molar": 14.945055969298048,
"formula_full": "Ca2 Zn1 Ga1",
"formula_reduced": "Ca2ZnGa",
"formula_anonymous": "ABC2",
"energy": -9.73280082,
"energy_per_atom": -2.433200205,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -9.73280082,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007313,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.680000Z",
"spacegroup": 225
},
{
"id": "mp-1225473",
"created_at": "2022-09-04T14:39:06.154522Z",
"structure_string": "Er2 Si2 Pd2\n1.0\n2.122062 5.161318 0.000000\n-2.122062 5.161318 0.000000\n0.000000 4.658680 5.130905\nEr Si Pd\n2 2 2\ndirect\n0.451675 0.451675 0.308419 Er\n0.548325 0.548325 0.691581 Er\n0.152579 0.152579 0.898461 Si\n0.847421 0.847421 0.101539 Si\n0.816650 0.816650 0.743174 Pd\n0.183350 0.183350 0.256826 Pd\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Er",
"Si",
"Pd"
],
"chemical_system": "Er-Pd-Si",
"density": 8.916708826047207,
"density_atomic": 0.05338369061133506,
"volume": 112.39387781717004,
"volume_molar": 11.280862546287326,
"formula_full": "Er2 Si2 Pd2",
"formula_reduced": "ErSiPd",
"formula_anonymous": "ABC",
"energy": -36.03317776,
"energy_per_atom": -6.005529626666667,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -36.03317776,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:32.633000Z",
"spacegroup": 12
},
{
"id": "mp-865429",
"created_at": "2022-09-04T14:39:06.610559Z",
"structure_string": "Yb1 Y1 Rh2\n1.0\n0.000000 3.392938 3.392938\n3.392938 0.000000 3.392938\n3.392938 3.392938 0.000000\nYb Y Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Y\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"Y",
"Rh"
],
"chemical_system": "Rh-Y-Yb",
"density": 9.942863716916884,
"density_atomic": 0.05120380375527379,
"volume": 78.11919636122768,
"volume_molar": 11.761119913634822,
"formula_full": "Yb1 Y1 Rh2",
"formula_reduced": "YbYRh2",
"formula_anonymous": "ABC2",
"energy": -25.75879102,
"energy_per_atom": -6.439697755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.75879102,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0031821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.370000Z",
"spacegroup": 225
}
]
}