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{
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{
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"structure_string": "Mg14 Cu1 Ni1\n1.0\n6.282318 -0.063702 0.000000\n-3.196327 5.536200 0.000000\n0.000000 0.000000 9.622039\nMg Cu Ni\n14 1 1\ndirect\n0.175990 0.337995 0.625000 Mg\n0.175940 0.837970 0.625000 Mg\n0.725585 0.363940 0.125000 Mg\n0.662665 0.332668 0.625000 Mg\n0.725585 0.861644 0.125000 Mg\n0.662665 0.829997 0.625000 Mg\n0.314267 0.153749 0.337916 Mg\n0.314267 0.153749 0.912084 Mg\n0.314267 0.660519 0.337916 Mg\n0.314267 0.660519 0.912084 Mg\n0.832457 0.166229 0.375913 Mg\n0.832457 0.166229 0.874087 Mg\n0.836300 0.668150 0.372011 Mg\n0.836300 0.668150 0.877989 Mg\n0.140148 0.320074 0.125000 Cu\n0.136839 0.818419 0.125000 Ni\n",
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{
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{
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"created_at": "2022-09-04T14:48:18.562432Z",
"structure_string": "K2 Al2 O4\n1.0\n0.000000 4.029602 4.029602\n4.029602 0.000000 4.029602\n4.029602 4.029602 0.000000\nK Al O\n2 2 4\ndirect\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Al\n0.750000 0.750000 0.750000 Al\n0.125000 0.625000 0.625000 O\n0.625000 0.125000 0.625000 O\n0.625000 0.625000 0.125000 O\n0.625000 0.625000 0.625000 O\n",
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{
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{
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"structure_string": "Na1 Li1 Mg14 O15\n1.0\n8.546299 0.000000 0.000000\n0.000000 8.587977 0.000000\n0.000000 0.000000 4.286062\nNa Li Mg O\n1 1 14 15\ndirect\n0.996098 0.500000 0.000000 Na\n0.977610 0.000000 0.000000 Li\n0.521144 0.000000 0.000000 Mg\n0.501973 0.500000 0.000000 Mg\n0.001839 0.246591 0.500000 Mg\n0.001839 0.753409 0.500000 Mg\n0.499295 0.249605 0.500000 Mg\n0.499295 0.750395 0.500000 Mg\n0.239660 0.000000 0.500000 Mg\n0.244612 0.500000 0.500000 Mg\n0.766363 0.000000 0.500000 Mg\n0.756160 0.500000 0.500000 Mg\n0.242365 0.272683 0.000000 Mg\n0.242365 0.727317 0.000000 Mg\n0.761304 0.249619 0.000000 Mg\n0.761304 0.750381 0.000000 Mg\n0.265757 0.500000 0.000000 O\n0.748045 0.000000 0.000000 O\n0.734328 0.500000 0.000000 O\n0.251309 0.241680 0.500000 O\n0.251309 0.758320 0.500000 O\n0.748808 0.247018 0.500000 O\n0.748808 0.752982 0.500000 O\n0.008859 0.000000 0.500000 O\n0.003398 0.500000 0.500000 O\n0.483595 0.000000 0.500000 O\n0.496754 0.500000 0.500000 O\n0.009894 0.232455 0.000000 O\n0.009894 0.767545 0.000000 O\n0.488008 0.237526 0.000000 O\n0.488008 0.762474 0.000000 O\n",
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{
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"id": "mp-1202148",
"created_at": "2022-09-04T14:48:11.419682Z",
"structure_string": "B2 P8 H72 Rh2 C72 F40\n1.0\n11.547376 0.003501 -4.166052\n-3.176035 11.953724 -3.248695\n0.002406 0.000166 16.051324\nB P H Rh C F\n2 8 72 2 72 40\ndirect\n0.394684 0.671727 0.744277 B\n0.605316 0.328273 0.255723 B\n0.833992 0.124473 0.866671 P\n0.166008 0.875527 0.133329 P\n0.893220 0.384722 0.744181 P\n0.106780 0.615278 0.255819 P\n0.095041 0.278323 0.884504 P\n0.904959 0.721677 0.115496 P\n0.774112 0.106687 0.637026 P\n0.225888 0.893313 0.362974 P\n0.157415 0.225076 0.754485 H\n0.842585 0.774924 0.245515 H\n0.171227 0.371945 0.792797 H\n0.828773 0.628055 0.207203 H\n0.280445 0.314579 0.859028 H\n0.719555 0.685421 0.140972 H\n0.654707 0.192453 0.835612 H\n0.345293 0.807547 0.164388 H\n0.622762 0.051635 0.762790 H\n0.377238 0.948365 0.237210 H\n0.643498 0.079930 0.882504 H\n0.356502 0.920070 0.117496 H\n0.973331 0.587252 0.809205 H\n0.026669 0.412748 0.190795 H\n0.996134 0.523554 0.899122 H\n0.003866 0.476446 0.100878 H\n0.089380 0.516861 0.834085 H\n0.910620 0.483139 0.165915 H\n0.984349 0.398399 0.632871 H\n0.015651 0.601601 0.367129 H\n0.826029 0.343405 0.574342 H\n0.173971 0.656595 0.425658 H\n0.888049 0.489539 0.636022 H\n0.111951 0.510461 0.363978 H\n0.570437 0.129415 0.587885 H\n0.429563 0.870585 0.412115 H\n0.660110 0.212986 0.549528 H\n0.339890 0.787014 0.450472 H\n0.603633 0.066176 0.489145 H\n0.396367 0.933824 0.510855 H\n0.802184 0.956441 0.910549 H\n0.197816 0.043559 0.089451 H\n0.801466 0.923937 0.795407 H\n0.198534 0.076063 0.204593 H\n0.940183 0.981254 0.894428 H\n0.059817 0.018746 0.105572 H\n0.985909 0.209243 0.027107 H\n0.014091 0.790757 0.972893 H\n0.870650 0.281022 0.004699 H\n0.129350 0.718978 0.995301 H\n0.843439 0.150654 0.025472 H\n0.156561 0.849346 0.974528 H\n0.891239 0.180146 0.558452 H\n0.108761 0.819854 0.441548 H\n0.953073 0.082347 0.609044 H\n0.046927 0.917653 0.390956 H\n0.823262 0.033271 0.501978 H\n0.176738 0.966729 0.498022 H\n0.270218 0.400490 0.022620 H\n0.729782 0.599510 0.977380 H\n0.164371 0.476147 0.980509 H\n0.835629 0.523853 0.019491 H\n0.137375 0.388057 0.045605 H\n0.862625 0.611943 0.954395 H\n0.246245 0.189598 0.957690 H\n0.753755 0.810402 0.042310 H\n0.112012 0.148868 0.974024 H\n0.887988 0.851132 0.025976 H\n0.118942 0.088915 0.862940 H\n0.881058 0.911085 0.137060 H\n0.674585 0.345780 0.684229 H\n0.325415 0.654220 0.315771 H\n0.742041 0.416942 0.807293 H\n0.257959 0.583058 0.192707 H\n0.743045 0.492526 0.727776 H\n0.256955 0.507474 0.272224 H\n0.674659 0.911204 0.542173 H\n0.325341 0.088796 0.457827 H\n0.795071 0.923582 0.648118 H\n0.204929 0.076418 0.351882 H\n0.655099 0.945105 0.650354 H\n0.344901 0.054895 0.349646 H\n0.898271 0.224542 0.785378 Rh\n0.101729 0.775458 0.214622 Rh\n0.412574 0.657133 0.917399 C\n0.587426 0.342867 0.082601 C\n0.506841 0.679862 0.706910 C\n0.493159 0.320138 0.293090 C\n0.528233 0.808362 0.062616 C\n0.471767 0.191638 0.937384 C\n0.514734 0.824083 0.913444 C\n0.485266 0.175917 0.086556 C\n0.716685 0.693254 0.723277 C\n0.283315 0.306746 0.276723 C\n0.338554 0.850449 0.688957 C\n0.661446 0.149551 0.311043 C\n0.309472 0.758748 0.717161 C\n0.690528 0.241252 0.282839 C\n0.685213 0.672420 0.627610 C\n0.314787 0.327580 0.372390 C\n0.205234 0.753546 0.735686 C\n0.794766 0.246454 0.264314 C\n0.230879 0.297982 0.600179 C\n0.769121 0.702018 0.399821 C\n0.480678 0.658226 0.610987 C\n0.519322 0.341774 0.389013 C\n0.454196 0.700396 0.015252 C\n0.545804 0.299604 0.984748 C\n0.165124 0.371855 0.572269 C\n0.834876 0.628145 0.427731 C\n0.271496 0.929256 0.679102 C\n0.728504 0.070744 0.320898 C\n0.212597 0.487281 0.617585 C\n0.787403 0.512719 0.382415 C\n0.134802 0.829535 0.726316 C\n0.865198 0.170465 0.273684 C\n0.564927 0.654671 0.570650 C\n0.435073 0.345329 0.429350 C\n0.557418 0.871617 0.010529 C\n0.442582 0.128383 0.989471 C\n0.386681 0.456441 0.716915 C\n0.613319 0.543559 0.283085 C\n0.168303 0.918553 0.697384 C\n0.831697 0.081447 0.302616 C\n0.343772 0.341210 0.673126 C\n0.656228 0.658790 0.326874 C\n0.442640 0.714975 0.861630 C\n0.557360 0.285025 0.138370 C\n0.324691 0.535550 0.692805 C\n0.675309 0.464450 0.307195 C\n0.628675 0.695953 0.760248 C\n0.371325 0.304047 0.239752 C\n0.184665 0.299751 0.816252 C\n0.815335 0.700249 0.183748 C\n0.673267 0.110651 0.833845 C\n0.326733 0.889349 0.166155 C\n0.998194 0.515890 0.830027 C\n0.001806 0.484110 0.169973 C\n0.898023 0.405653 0.636518 C\n0.101977 0.594347 0.363482 C\n0.639128 0.131102 0.558268 C\n0.360872 0.868898 0.441732 C\n0.845699 0.982976 0.867037 C\n0.154301 0.017024 0.132963 C\n0.889040 0.198239 0.993144 C\n0.110960 0.801761 0.006856 C\n0.869365 0.100091 0.569907 C\n0.130635 0.899909 0.430093 C\n0.174341 0.397344 0.993684 C\n0.825659 0.602656 0.006316 C\n0.148076 0.165286 0.923417 C\n0.851924 0.834714 0.076583 C\n0.749414 0.412607 0.740293 C\n0.250586 0.587393 0.259707 C\n0.719267 0.957309 0.617748 C\n0.280733 0.042691 0.382252 C\n0.338267 0.551887 0.878799 F\n0.661733 0.448113 0.121201 F\n0.142873 0.551709 0.582269 F\n0.857127 0.448291 0.417731 F\n0.629157 0.977458 0.055128 F\n0.370843 0.022542 0.944872 F\n0.498032 0.492447 0.787620 F\n0.501968 0.507553 0.212380 F\n0.833259 0.710048 0.780143 F\n0.166741 0.289952 0.219857 F\n0.670893 0.714897 0.854405 F\n0.329107 0.285103 0.145595 F\n0.549996 0.890751 0.868221 F\n0.450004 0.109249 0.131779 F\n0.168865 0.670808 0.767133 F\n0.831135 0.329192 0.232867 F\n0.439300 0.871195 0.670897 F\n0.560700 0.128805 0.329103 F\n0.056647 0.330526 0.499238 F\n0.943353 0.669474 0.500762 F\n0.307726 0.017229 0.653507 F\n0.692274 0.982771 0.346493 F\n0.422449 0.638250 0.064507 F\n0.577551 0.361750 0.935493 F\n0.365027 0.639043 0.550248 F\n0.634973 0.360957 0.449752 F\n0.571956 0.850740 0.157000 F\n0.428044 0.149260 0.843000 F\n0.531690 0.634349 0.477065 F\n0.468310 0.365651 0.522935 F\n0.410509 0.270541 0.699689 F\n0.589491 0.729459 0.300310 F\n0.769415 0.669139 0.591271 F\n0.230585 0.330861 0.408729 F\n0.102374 0.994509 0.688928 F\n0.897626 0.005491 0.311072 F\n0.035768 0.819306 0.746521 F\n0.964232 0.180694 0.253479 F\n0.186396 0.186241 0.555978 F\n0.813604 0.813759 0.444022 F\n",
"nsites": 196,
"nelements": 6,
"elements": [
"B",
"P",
"H",
"Rh",
"C",
"F"
],
"chemical_system": "B-C-F-H-P-Rh",
"density": 1.6279896458212915,
"density_atomic": 0.08845014852262185,
"volume": 2215.9374887863687,
"volume_molar": 6.808514016751243,
"formula_full": "B2 P8 H72 Rh2 C72 F40",
"formula_reduced": "BP4H36Rh(C9F5)4",
"formula_anonymous": "ABC4D20E36F36",
"energy": -1162.74356757,
"energy_per_atom": -5.932365140663266,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1144.26356757,
"band_gap": 2.5166,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.872000Z",
"spacegroup": 2
},
{
"id": "mp-1223859",
"created_at": "2022-09-04T14:39:33.834454Z",
"structure_string": "In2 Ga1 As3\n1.0\n-2.140184 2.140184 9.060064\n2.140184 -2.140184 9.060064\n2.140184 2.140184 -9.060064\nIn Ga As\n2 1 3\ndirect\n0.336756 0.336756 0.000000 In\n0.663244 0.663244 0.000000 In\n0.000000 0.000000 0.000000 Ga\n0.250000 0.750000 0.500000 As\n0.575475 0.075475 0.500000 As\n0.924525 0.424525 0.500000 As\n",
"nsites": 6,
"nelements": 3,
"elements": [
"In",
"Ga",
"As"
],
"chemical_system": "As-Ga-In",
"density": 5.24311635644339,
"density_atomic": 0.0361457938721409,
"volume": 165.99441753095525,
"volume_molar": 16.6606957957604,
"formula_full": "In2 Ga1 As3",
"formula_reduced": "In2GaAs3",
"formula_anonymous": "AB2C3",
"energy": -23.9874058,
"energy_per_atom": -3.9979009666666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.9874058,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.930000Z",
"spacegroup": 119
}
]
}