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{
"id": "mp-1046101",
"created_at": "2022-09-04T14:45:27.874875Z",
"structure_string": "Mg8 Ta8 Mn4 O32\n1.0\n5.232039 -0.001465 -0.032401\n-0.018451 11.558154 -3.547966\n-0.009164 -0.034571 10.180123\nMg Ta Mn O\n8 8 4 32\ndirect\n0.755847 0.207169 0.546066 Mg\n0.755845 0.707163 0.546056 Mg\n0.745220 0.434821 0.456201 Mg\n0.745230 0.934817 0.456201 Mg\n0.245222 0.292636 0.456162 Mg\n0.245221 0.792630 0.456152 Mg\n0.255787 0.065088 0.546190 Mg\n0.255794 0.565085 0.546185 Mg\n0.741234 0.140975 0.237963 Ta\n0.741255 0.640978 0.237946 Ta\n0.759814 0.022340 0.764374 Ta\n0.759845 0.522328 0.764366 Ta\n0.259815 0.358968 0.764293 Ta\n0.259811 0.858982 0.764278 Ta\n0.241305 0.477736 0.238066 Ta\n0.241306 0.977714 0.238059 Ta\n0.750407 0.827819 0.001206 Mn\n0.250349 0.172330 0.001199 Mn\n0.750369 0.327831 0.001258 Mn\n0.250520 0.672296 0.001064 Mn\n0.072134 0.090730 0.148839 O\n0.072146 0.590734 0.148825 O\n0.429059 0.016484 0.853569 O\n0.429074 0.516477 0.853560 O\n0.929056 0.409393 0.853586 O\n0.929053 0.909399 0.853579 O\n0.572029 0.483466 0.148691 O\n0.572023 0.983465 0.148688 O\n0.594063 0.216317 0.123409 O\n0.594062 0.716315 0.123397 O\n0.906735 0.154946 0.878963 O\n0.906753 0.654938 0.878958 O\n0.406685 0.283653 0.878959 O\n0.406682 0.783652 0.878938 O\n0.094037 0.345231 0.123440 O\n0.094048 0.845219 0.123422 O\n0.453846 0.145906 0.375873 O\n0.453844 0.645902 0.375865 O\n0.047218 0.458415 0.626418 O\n0.047215 0.958414 0.626420 O\n0.953810 0.041562 0.375955 O\n0.953807 0.541564 0.375956 O\n0.547182 0.353908 0.626393 O\n0.547182 0.853908 0.626387 O\n0.379695 0.419542 0.385467 O\n0.379702 0.919542 0.385474 O\n0.121268 0.227253 0.616846 O\n0.121267 0.727253 0.616843 O\n0.621295 0.080347 0.616863 O\n0.621299 0.580348 0.616870 O\n0.879711 0.272662 0.385468 O\n0.879705 0.772659 0.385463 O\n",
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"updated_at": "2021-11-28T01:36:54.197000Z",
"spacegroup": 15
},
{
"id": "mp-1227173",
"created_at": "2022-09-04T14:45:25.741735Z",
"structure_string": "Ca4 La4 Mn4 Nb4 O24\n1.0\n0.000004 5.824630 -0.000012\n-5.631484 -0.000020 8.057840\n5.637415 -0.000013 8.082270\nCa La Mn Nb O\n4 4 4 4 24\ndirect\n0.552620 0.880203 0.367920 Ca\n0.552608 0.380191 0.867916 Ca\n0.947380 0.880195 0.867912 Ca\n0.947383 0.380197 0.367927 Ca\n0.448708 0.120576 0.632096 La\n0.448708 0.620582 0.132091 La\n0.051284 0.120577 0.132095 La\n0.051292 0.620576 0.632093 La\n0.502478 0.749273 0.750418 Mn\n0.997514 0.749272 0.250419 Mn\n0.502448 0.249281 0.250420 Mn\n0.997545 0.249275 0.750425 Mn\n0.502908 0.000604 0.001001 Nb\n0.502905 0.500603 0.500999 Nb\n0.997088 0.000603 0.501000 Nb\n0.997088 0.500601 0.001002 Nb\n0.808396 0.120193 0.329564 O\n0.808399 0.620197 0.829564 O\n0.691596 0.120196 0.829561 O\n0.691596 0.620194 0.329561 O\n0.187398 0.879514 0.670568 O\n0.187396 0.379514 0.170568 O\n0.312603 0.879514 0.170569 O\n0.312600 0.379513 0.670570 O\n0.285787 0.063134 0.378643 O\n0.285785 0.563134 0.878641 O\n0.214216 0.063135 0.878641 O\n0.214208 0.563134 0.378639 O\n0.710099 0.934847 0.621816 O\n0.710100 0.434845 0.121819 O\n0.789997 0.934873 0.121780 O\n0.789895 0.434848 0.621816 O\n0.958496 0.829821 0.430799 O\n0.958497 0.329822 0.930797 O\n0.541495 0.329820 0.430803 O\n0.541497 0.829821 0.930799 O\n0.037024 0.171829 0.567190 O\n0.037023 0.671830 0.067189 O\n0.462972 0.671834 0.567183 O\n0.462968 0.171830 0.067186 O\n",
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"volume_molar": 7.974746540095643,
"formula_full": "Ca4 La4 Mn4 Nb4 O24",
"formula_reduced": "CaLaMnNbO6",
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"spacegroup": 7
},
{
"id": "mp-696315",
"created_at": "2022-09-04T14:45:25.736891Z",
"structure_string": "Na8 H8 N8 O16\n1.0\n6.358691 0.000000 0.000000\n0.000000 6.808393 0.000000\n0.000000 0.000000 9.887124\nNa H N O\n8 8 8 16\ndirect\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.500000 Na\n0.341163 0.500000 0.750000 Na\n0.658837 0.000000 0.250000 Na\n0.658837 0.500000 0.250000 Na\n0.341163 0.000000 0.750000 Na\n0.838445 0.606487 0.724124 H\n0.161555 0.106487 0.275876 H\n0.838445 0.393513 0.775876 H\n0.161555 0.893513 0.224124 H\n0.161555 0.393513 0.275876 H\n0.838445 0.893513 0.724124 H\n0.161555 0.606487 0.224124 H\n0.838445 0.106487 0.775876 H\n0.579300 0.750000 0.524928 N\n0.420700 0.250000 0.475072 N\n0.579300 0.250000 0.975072 N\n0.420700 0.750000 0.024928 N\n0.389830 0.750000 0.475487 N\n0.610170 0.250000 0.524513 N\n0.389830 0.250000 0.024513 N\n0.610170 0.750000 0.975487 N\n0.739271 0.750000 0.439883 O\n0.260729 0.250000 0.560117 O\n0.739271 0.250000 0.060117 O\n0.260729 0.750000 0.939883 O\n0.618199 0.750000 0.656983 O\n0.381801 0.250000 0.343017 O\n0.618199 0.250000 0.843017 O\n0.381801 0.750000 0.156983 O\n0.240775 0.750000 0.571561 O\n0.759225 0.250000 0.428439 O\n0.240775 0.250000 0.928439 O\n0.759225 0.750000 0.071561 O\n0.937110 0.500000 0.750000 O\n0.062890 0.000000 0.250000 O\n0.062890 0.500000 0.250000 O\n0.937110 0.000000 0.750000 O\n",
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"elements": [
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"chemical_system": "H-N-Na-O",
"density": 2.1725746940499153,
"density_atomic": 0.09344964865376469,
"volume": 428.0379923974018,
"volume_molar": 6.444262602112409,
"formula_full": "Na8 H8 N8 O16",
"formula_reduced": "NaHNO2",
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"updated_at": "2021-11-28T01:37:00.602000Z",
"spacegroup": 57
},
{
"id": "mp-1023955",
"created_at": "2022-09-04T14:45:29.505784Z",
"structure_string": "Mo1 W1 Se2 S2\n1.0\n1.626708 -2.817541 0.000000\n1.626708 2.817541 0.000000\n0.000000 0.000000 22.998975\nMo W Se S\n1 1 2 2\ndirect\n0.000000 0.000000 0.150421 Mo\n0.333333 0.666667 0.451443 W\n0.333333 0.666667 0.076550 Se\n0.333333 0.666667 0.224318 Se\n0.000000 0.000000 0.518831 S\n0.000000 0.000000 0.384041 S\n",
"nsites": 6,
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"elements": [
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"W",
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"volume": 210.8231625124937,
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"formula_full": "Mo1 W1 Se2 S2",
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"spacegroup": 156
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{
"id": "mp-1198150",
"created_at": "2022-09-04T14:45:29.489422Z",
"structure_string": "Bi16 Se24\n1.0\n9.872245 0.000000 0.000000\n0.000000 9.872245 0.000000\n0.000000 0.000000 13.685394\nBi Se\n16 24\ndirect\n0.000000 0.000000 0.243905 Bi\n0.500000 0.500000 0.743905 Bi\n0.500000 0.500000 0.256095 Bi\n0.000000 0.000000 0.756095 Bi\n0.000000 0.500000 0.277202 Bi\n0.000000 0.500000 0.777202 Bi\n0.500000 0.000000 0.222798 Bi\n0.500000 0.000000 0.722798 Bi\n0.263084 0.736916 0.000000 Bi\n0.736916 0.736916 0.000000 Bi\n0.263084 0.263084 0.000000 Bi\n0.736916 0.263084 0.000000 Bi\n0.236916 0.763084 0.500000 Bi\n0.763084 0.763084 0.500000 Bi\n0.236916 0.236916 0.500000 Bi\n0.763084 0.236916 0.500000 Bi\n0.734269 0.500000 0.863081 Se\n0.265731 0.500000 0.863081 Se\n0.000000 0.234269 0.363081 Se\n0.000000 0.765731 0.363081 Se\n0.765731 0.000000 0.636919 Se\n0.234269 0.000000 0.636919 Se\n0.500000 0.265731 0.136919 Se\n0.500000 0.734269 0.136919 Se\n0.279866 0.500000 0.398657 Se\n0.720134 0.500000 0.398657 Se\n0.000000 0.779866 0.898657 Se\n0.000000 0.220134 0.898657 Se\n0.220134 0.000000 0.101343 Se\n0.779866 0.000000 0.101343 Se\n0.500000 0.720134 0.601343 Se\n0.500000 0.279866 0.601343 Se\n0.796190 0.500000 0.128791 Se\n0.203810 0.500000 0.128791 Se\n0.000000 0.296190 0.628791 Se\n0.000000 0.703810 0.628791 Se\n0.703810 0.000000 0.371209 Se\n0.296190 0.000000 0.371209 Se\n0.500000 0.203810 0.871209 Se\n0.500000 0.796190 0.871209 Se\n",
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{
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{
"id": "mp-1522801",
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"structure_string": "Ca1 Pr1 Mg1 Bi1 O6\n1.0\n0.000000 -4.068510 -4.068510\n4.068510 0.000000 -4.068510\n4.068510 -4.068510 0.000000\nCa Pr Mg Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Bi\n0.745704 0.254296 0.254296 O\n0.254296 0.745704 0.745704 O\n0.745704 0.254296 0.745704 O\n0.254296 0.745704 0.254296 O\n0.745704 0.745704 0.254296 O\n0.254296 0.254296 0.745704 O\n",
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"formula_full": "Ca1 Pr1 Mg1 Bi1 O6",
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{
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"created_at": "2022-09-04T14:45:23.102342Z",
"structure_string": "V30 O75\n1.0\n12.260795 0.346123 -0.189930\n0.330897 12.332031 0.214594\n-0.184813 0.226155 12.056103\nV O\n30 75\ndirect\n0.062655 0.494223 0.838729 V\n0.960561 0.857333 0.111971 V\n0.456240 0.999218 0.504335 V\n0.614759 0.345917 0.826201 V\n0.668322 0.519370 0.587539 V\n0.502842 0.951197 0.785930 V\n0.296941 0.993528 0.960652 V\n0.894651 0.352962 0.502901 V\n0.946765 0.066454 0.922881 V\n0.418268 0.619995 0.004625 V\n0.337753 0.120380 0.341726 V\n0.392783 0.635372 0.716608 V\n0.647570 0.735545 0.716394 V\n0.765330 0.926312 0.760573 V\n0.103441 0.378195 0.303820 V\n0.112319 0.971472 0.344197 V\n0.965518 0.868885 0.581346 V\n0.747624 0.969478 0.279649 V\n0.937161 0.600091 0.082630 V\n0.470012 0.548112 0.379615 V\n0.188823 0.811114 0.774470 V\n0.551154 0.174340 0.213124 V\n0.778735 0.730161 0.431100 V\n0.903829 0.184618 0.294536 V\n0.045698 0.239366 0.735799 V\n0.282770 0.778853 0.127368 V\n0.349736 0.796379 0.382730 V\n0.100434 0.666233 0.299941 V\n0.317335 0.448428 0.168023 V\n0.683971 0.503721 0.055055 V\n0.792460 0.596399 0.050862 O\n0.389364 0.457230 0.299511 O\n0.838107 0.175174 0.178000 O\n0.442755 0.852976 0.479897 O\n0.026903 0.939278 0.479053 O\n0.164951 0.774653 0.062883 O\n0.005389 0.567129 0.964672 O\n0.526014 0.656151 0.665801 O\n0.668115 0.223174 0.807037 O\n0.230112 0.723097 0.264435 O\n0.361546 0.125430 0.487967 O\n0.229319 0.881440 0.409421 O\n0.863868 0.948406 0.651571 O\n0.787522 0.453115 0.538155 O\n0.305288 0.760790 0.702693 O\n0.682066 0.425035 0.938385 O\n0.889238 0.765735 0.532444 O\n0.066986 0.831023 0.683650 O\n0.293074 0.925825 0.094801 O\n0.727575 0.618003 0.700520 O\n0.555809 0.489960 0.493440 O\n0.391571 0.388236 0.078026 O\n0.434335 0.998460 0.902906 O\n0.212347 0.067293 0.296879 O\n0.840341 0.658922 0.339249 O\n0.636366 0.000536 0.768445 O\n0.128290 0.527736 0.324457 O\n0.566917 0.220031 0.086359 O\n0.678013 0.833522 0.625091 O\n0.747961 0.799562 0.821289 O\n0.893786 0.174983 0.972303 O\n0.630835 0.031757 0.219848 O\n0.000890 0.706804 0.182028 O\n0.907957 0.785328 0.013339 O\n0.026467 0.106409 0.809922 O\n0.809199 0.057026 0.360408 O\n0.394611 0.758069 0.016386 O\n0.549319 0.586567 0.051590 O\n0.166119 0.231131 0.686347 O\n0.010359 0.079577 0.323796 O\n0.404988 0.591785 0.864326 O\n0.314869 0.592703 0.105153 O\n0.581334 0.030823 0.510033 O\n0.685303 0.651004 0.494196 O\n0.430653 0.979306 0.663127 O\n0.220578 0.927734 0.854215 O\n0.431413 0.011521 0.340557 O\n0.032258 0.345404 0.825634 O\n0.400111 0.814452 0.255414 O\n0.547009 0.607117 0.293235 O\n0.947022 0.272534 0.618936 O\n0.075429 0.893835 0.239610 O\n0.617948 0.247658 0.298949 O\n0.195876 0.499784 0.842884 O\n0.192100 0.303937 0.380101 O\n0.189822 0.388977 0.176265 O\n0.006556 0.973365 0.032818 O\n0.964039 0.496797 0.169247 O\n0.482417 0.344788 0.837360 O\n0.341049 0.543906 0.644109 O\n0.717372 0.854513 0.365066 O\n0.836869 0.987978 0.865216 O\n0.995551 0.409338 0.434979 O\n0.001237 0.287853 0.261293 O\n0.841428 0.267247 0.407805 O\n0.069929 0.718468 0.416760 O\n0.377215 0.654389 0.427594 O\n0.845745 0.911613 0.181537 O\n0.012008 0.556468 0.724424 O\n0.696245 0.428375 0.166523 O\n0.397188 0.207710 0.249690 O\n0.531547 0.813430 0.804793 O\n0.637040 0.431568 0.692886 O\n0.162846 0.717228 0.863006 O\n0.245614 0.114556 0.974498 O\n",
"nsites": 105,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 2.4885479953093355,
"density_atomic": 0.05767797682352832,
"volume": 1820.4522034685485,
"volume_molar": 10.440970872514056,
"formula_full": "V30 O75",
"formula_reduced": "V2O5",
"formula_anonymous": "A2B5",
"energy": -872.6090887600001,
"energy_per_atom": -8.310562750095238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -770.08408876,
"band_gap": 0.5467,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.210000Z",
"spacegroup": 1
}
]
}