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{
"id": "mp-1185679",
"created_at": "2022-09-04T14:40:21.136019Z",
"structure_string": "Mg16 Al12 In1\n1.0\n7.465939 5.279228 0.000000\n-7.465939 5.279228 0.000000\n0.000000 5.225411 7.467632\nMg Al In\n16 12 1\ndirect\n0.000103 0.000103 0.345902 Mg\n0.341395 0.341395 0.663541 Mg\n0.313413 0.313413 0.288400 Mg\n0.001119 0.001119 0.000015 Mg\n0.396989 0.680448 0.002273 Mg\n0.286001 0.599626 0.400107 Mg\n0.685891 0.003021 0.600235 Mg\n0.654606 0.003264 0.994494 Mg\n0.318596 0.712252 0.683380 Mg\n0.998104 0.400654 0.317124 Mg\n0.400654 0.998104 0.317124 Mg\n0.712252 0.318596 0.683380 Mg\n0.003264 0.654606 0.994494 Mg\n0.003021 0.685891 0.600235 Mg\n0.599626 0.286001 0.400107 Mg\n0.680448 0.396989 0.002273 Mg\n0.632880 0.632880 0.178982 Al\n0.821582 0.821582 0.817515 Al\n0.178503 0.361252 0.007129 Al\n0.000003 0.186017 0.633201 Al\n0.634900 0.822268 0.358216 Al\n0.812005 0.180519 0.186638 Al\n0.997925 0.367459 0.816656 Al\n0.367459 0.997925 0.816656 Al\n0.180519 0.812005 0.186638 Al\n0.822268 0.634900 0.358216 Al\n0.186017 0.000003 0.633201 Al\n0.361252 0.178503 0.007129 Al\n0.609577 0.609577 0.706778 In\n",
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{
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"structure_string": "Mn4 N4 O16\n1.0\n5.793327 0.000000 0.000000\n0.000000 7.623822 0.000000\n0.000000 0.000000 9.390701\nMn N O\n4 4 16\ndirect\n0.250000 0.304309 0.934809 Mn\n0.250000 0.195691 0.434809 Mn\n0.750000 0.695691 0.065191 Mn\n0.750000 0.804309 0.565191 Mn\n0.250000 0.839421 0.821239 N\n0.250000 0.660579 0.321239 N\n0.750000 0.160579 0.178761 N\n0.750000 0.339421 0.678761 N\n0.250000 0.454737 0.813533 O\n0.250000 0.045263 0.313533 O\n0.750000 0.545263 0.186467 O\n0.750000 0.954737 0.686467 O\n0.250000 0.394000 0.090273 O\n0.250000 0.106000 0.590273 O\n0.750000 0.606000 0.909727 O\n0.750000 0.894000 0.409727 O\n0.021128 0.183770 0.917327 O\n0.478872 0.316230 0.417327 O\n0.521128 0.816230 0.082673 O\n0.978872 0.683770 0.582673 O\n0.978872 0.816230 0.082673 O\n0.521128 0.683770 0.582673 O\n0.478872 0.183770 0.917327 O\n0.021128 0.316230 0.417327 O\n",
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"formula_full": "Mn4 N4 O16",
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"spacegroup": 62
},
{
"id": "mp-1075211",
"created_at": "2022-09-04T14:40:20.939286Z",
"structure_string": "Mg6 Si8\n1.0\n4.254592 0.000000 0.000000\n0.000000 5.924810 0.000000\n0.000000 0.881814 9.850546\nMg Si\n6 8\ndirect\n0.500000 0.085483 0.844686 Mg\n0.500000 0.362364 0.298666 Mg\n0.500000 0.637636 0.701334 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.914517 0.155314 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.016672 0.364366 Si\n0.500000 0.833529 0.438573 Si\n0.000000 0.204970 0.059448 Si\n0.000000 0.415813 0.824839 Si\n0.000000 0.983328 0.635634 Si\n0.000000 0.795030 0.940552 Si\n0.000000 0.584187 0.175161 Si\n0.500000 0.166471 0.561427 Si\n",
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{
"id": "mp-1235315",
"created_at": "2022-09-04T14:40:21.206147Z",
"structure_string": "Li1 Mn6 O5 F7\n1.0\n-4.675827 4.726146 3.074625\n0.142467 4.901394 -3.118035\n-4.938649 -0.186879 -3.188750\nLi Mn O F\n1 6 5 7\ndirect\n0.665500 0.338489 0.822592 Li\n0.846752 0.707168 0.630075 Mn\n0.679167 0.327782 0.326509 Mn\n0.330979 0.686194 0.644982 Mn\n0.161693 0.289655 0.340301 Mn\n0.510338 0.962852 0.053539 Mn\n0.003332 0.990214 0.007501 Mn\n0.627734 0.573233 0.530296 O\n0.967905 0.205615 0.239322 O\n0.714085 0.091020 0.114653 O\n0.045458 0.786265 0.767267 O\n0.325564 0.966333 0.375057 O\n0.656787 0.054738 0.672579 F\n0.363136 0.383356 0.936148 F\n0.297270 0.915977 0.911793 F\n0.371745 0.408755 0.414727 F\n0.665470 0.604816 0.996013 F\n0.978001 0.315837 0.699716 F\n0.029826 0.652117 0.287761 F\n",
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"elements": [
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"formula_full": "Li1 Mn6 O5 F7",
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"formula_anonymous": "AB5C6D7",
"energy": -141.82394234,
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{
"id": "mp-1008918",
"created_at": "2022-09-04T14:40:21.230032Z",
"structure_string": "Cd1 N1\n1.0\n0.000000 2.381320 2.381320\n2.381320 0.000000 2.381320\n2.381320 2.381320 0.000000\nCd N\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 N\n",
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"volume": 27.007430934071937,
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},
{
"id": "mp-1190028",
"created_at": "2022-09-04T14:40:21.251108Z",
"structure_string": "Tm3 Al9 Ni6\n1.0\n4.467481 -7.737905 0.000000\n4.467481 7.737905 0.000000\n0.000000 0.000000 4.003158\nTm Al Ni\n3 9 6\ndirect\n0.000000 0.000000 0.000000 Tm\n0.666667 0.333333 0.500000 Tm\n0.333333 0.666667 0.500000 Tm\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.704236 0.704236 0.500000 Al\n0.295764 0.000000 0.500000 Al\n0.000000 0.295764 0.500000 Al\n0.295764 0.295764 0.500000 Al\n0.704236 0.000000 0.500000 Al\n0.000000 0.704236 0.500000 Al\n0.818608 0.181392 0.000000 Ni\n0.818608 0.637216 0.000000 Ni\n0.362784 0.181392 0.000000 Ni\n0.181392 0.818608 0.000000 Ni\n0.637216 0.818608 0.000000 Ni\n0.181392 0.362784 0.000000 Ni\n",
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{
"id": "mp-1521300",
"created_at": "2022-09-04T14:40:21.223233Z",
"structure_string": "Na1 Pr1 Cr4 O12\n1.0\n5.336434 0.000000 0.000000\n0.000000 5.336434 0.000000\n-0.000000 0.000000 7.571293\nNa Pr Cr O\n1 1 4 12\ndirect\n0.500000 0.500000 0.500000 Na\n-0.000000 0.000000 -0.000000 Pr\n-0.000000 0.500000 0.740979 Cr\n-0.000000 0.500000 0.259021 Cr\n0.500000 0.000000 0.740979 Cr\n0.500000 0.000000 0.259021 Cr\n0.245767 0.245767 0.754666 O\n0.245767 0.245767 0.245334 O\n0.754233 0.754233 0.245334 O\n0.754233 0.754233 0.754666 O\n0.754233 0.245767 0.754666 O\n0.754233 0.245767 0.245334 O\n0.245767 0.754233 0.245334 O\n0.245767 0.754233 0.754666 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 -0.000000 O\n",
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"formula_full": "Na1 Pr1 Cr4 O12",
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{
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{
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"structure_string": "Ca3 Si6 W7 O15\n1.0\n6.961825 -0.081855 2.705525\n1.554641 7.625325 0.723005\n-0.147633 0.365800 10.094170\nCa Si W O\n3 6 7 15\ndirect\n0.600036 0.415755 0.124203 Ca\n0.198406 0.432295 0.445045 Ca\n0.046904 0.428918 0.151888 Ca\n0.138449 0.103739 0.680321 Si\n0.553287 0.087761 0.424203 Si\n0.974789 0.087429 0.435197 Si\n0.652732 0.824537 0.184221 Si\n0.983634 0.034144 0.014263 Si\n0.227170 0.812113 0.203575 Si\n0.448574 0.134171 0.990443 W\n0.741186 0.349355 0.772530 W\n0.313891 0.714940 0.598542 W\n0.729768 0.901601 0.761320 W\n0.480556 0.647749 0.808974 W\n0.294575 0.382704 0.788006 W\n0.754032 0.654857 0.544826 W\n0.126603 0.888447 0.083591 O\n0.091117 0.011160 0.839887 O\n0.443934 0.876962 0.146332 O\n0.743163 0.085799 0.471044 O\n0.077204 0.316999 0.690690 O\n0.602782 0.905308 0.339951 O\n0.364195 0.057234 0.570506 O\n0.740510 0.618479 0.182475 O\n0.006501 0.043000 0.595182 O\n0.787026 0.943867 0.060716 O\n0.039536 0.269873 0.363436 O\n0.253301 0.600183 0.227773 O\n0.494604 0.265525 0.339350 O\n0.102142 0.913368 0.349197 O\n0.918894 0.230128 0.069814 O\n",
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{
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"structure_string": "Hf6 Al16 Ir7\n1.0\n0.000000 6.162143 6.162143\n6.162143 0.000000 6.162143\n6.162143 6.162143 0.000000\nHf Al Ir\n6 16 7\ndirect\n0.686027 0.313973 0.313973 Hf\n0.313973 0.686027 0.686027 Hf\n0.313973 0.686027 0.313973 Hf\n0.686027 0.313973 0.686027 Hf\n0.313973 0.313973 0.686027 Hf\n0.686027 0.686027 0.313973 Hf\n0.337503 0.337503 0.337503 Al\n0.662497 0.662497 0.662497 Al\n0.337503 0.337503 0.987491 Al\n0.337503 0.987491 0.337503 Al\n0.662497 0.662497 0.012509 Al\n0.662497 0.012509 0.662497 Al\n0.987491 0.337503 0.337503 Al\n0.012509 0.662497 0.662497 Al\n0.119613 0.119613 0.119613 Al\n0.880387 0.880387 0.880387 Al\n0.119613 0.119613 0.641161 Al\n0.119613 0.641161 0.119613 Al\n0.880387 0.880387 0.358839 Al\n0.880387 0.358839 0.880387 Al\n0.641161 0.119613 0.119613 Al\n0.358839 0.880387 0.880387 Al\n0.500000 0.000000 0.000000 Ir\n0.000000 0.500000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.000000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.000000 0.000000 Ir\n",
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{
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"structure_string": "Ni2 H1\n1.0\n4.246217 -1.275652 0.000000\n4.246217 1.275652 0.000000\n3.862984 0.000000 2.176005\nNi H\n2 1\ndirect\n0.252673 0.252673 0.252673 Ni\n0.747327 0.747327 0.747327 Ni\n0.500000 0.500000 0.500000 H\n",
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"chemical_system": "H-Ni",
"density": 8.339830460257781,
"density_atomic": 0.12726148044304372,
"volume": 23.57351171427445,
"volume_molar": 4.732100191695655,
"formula_full": "Ni2 H1",
"formula_reduced": "Ni2H",
"formula_anonymous": "AB2",
"energy": -15.13821957,
"energy_per_atom": -5.04607319,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.959219570000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2256463,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.331000Z",
"spacegroup": 166
},
{
"id": "mp-1186818",
"created_at": "2022-09-04T14:40:21.481222Z",
"structure_string": "Pu6 Th2\n1.0\n3.447980 -5.972076 0.000000\n3.447980 5.972076 0.000000\n0.000000 0.000000 5.439356\nPu Th\n6 2\ndirect\n0.163522 0.327044 0.250000 Pu\n0.672956 0.836478 0.250000 Pu\n0.163522 0.836478 0.250000 Pu\n0.836478 0.672956 0.750000 Pu\n0.327044 0.163522 0.750000 Pu\n0.836478 0.163522 0.750000 Pu\n0.333333 0.666667 0.750000 Th\n0.666667 0.333333 0.250000 Th\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pu",
"Th"
],
"chemical_system": "Pu-Th",
"density": 14.292418677223996,
"density_atomic": 0.03571268010096622,
"volume": 224.01007085949726,
"volume_molar": 16.862752229668335,
"formula_full": "Pu6 Th2",
"formula_reduced": "Pu3Th",
"formula_anonymous": "AB3",
"energy": -98.75968367,
"energy_per_atom": -12.34496045875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.75968367,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.5604525,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.330000Z",
"spacegroup": 194
}
]
}