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{
"id": "mp-1114116",
"created_at": "2022-09-04T14:45:08.335554Z",
"structure_string": "Rb2 Tl1 As1 Br6\n1.0\n0.000000 5.788886 5.788886\n5.788886 0.000000 5.788886\n5.788886 5.788886 0.000000\nRb Tl As Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 As\n0.769419 0.230581 0.230581 Br\n0.230581 0.230581 0.769419 Br\n0.230581 0.769419 0.769419 Br\n0.230581 0.769419 0.230581 Br\n0.769419 0.230581 0.769419 Br\n0.769419 0.769419 0.230581 Br\n",
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{
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"structure_string": "Ba4 P8 Xe16 F80\n1.0\n8.985083 0.000000 0.000000\n-1.356410 9.072925 0.000000\n-1.773717 -3.196570 25.760688\nBa P Xe F\n4 8 16 80\ndirect\n0.842727 0.721051 0.600900 Ba\n0.157273 0.278949 0.399100 Ba\n0.543457 0.771553 0.139134 Ba\n0.456543 0.228447 0.860866 Ba\n0.339702 0.014393 0.271236 P\n0.720037 0.110567 0.955296 P\n0.095985 0.562748 0.710398 P\n0.687638 0.797229 0.455065 P\n0.279963 0.889433 0.044704 P\n0.904015 0.437252 0.289602 P\n0.660298 0.985607 0.728764 P\n0.312362 0.202771 0.544935 P\n0.974822 0.368098 0.847008 Xe\n0.173860 0.776619 0.423713 Xe\n0.580030 0.457587 0.716575 Xe\n0.213955 0.379779 0.000559 Xe\n0.980206 0.106777 0.128800 Xe\n0.826140 0.223381 0.576287 Xe\n0.164934 0.038063 0.710340 Xe\n0.835066 0.961937 0.289660 Xe\n0.419970 0.542413 0.283425 Xe\n0.320437 0.700523 0.573133 Xe\n0.025178 0.631902 0.152992 Xe\n0.786045 0.620221 0.999441 Xe\n0.536124 0.270738 0.136588 Xe\n0.019794 0.893223 0.871200 Xe\n0.463876 0.729262 0.863412 Xe\n0.679563 0.299477 0.426867 Xe\n0.858535 0.708233 0.850980 F\n0.049080 0.556689 0.279220 F\n0.533842 0.076408 0.949869 F\n0.009714 0.303679 0.284840 F\n0.827821 0.934777 0.467719 F\n0.761597 0.883754 0.692215 F\n0.695458 0.501868 0.652361 F\n0.035888 0.409375 0.044374 F\n0.466158 0.923592 0.050131 F\n0.811434 0.431952 0.553602 F\n0.802727 0.026425 0.773241 F\n0.041851 0.534570 0.646741 F\n0.597690 0.839744 0.756143 F\n0.238403 0.116246 0.307785 F\n0.904286 0.296394 0.451826 F\n0.389377 0.139518 0.493155 F\n0.157304 0.984615 0.402330 F\n0.950920 0.443311 0.720780 F\n0.291258 0.717493 0.057817 F\n0.891834 0.086795 0.361457 F\n0.399097 0.351014 0.957762 F\n0.803211 0.570003 0.296558 F\n0.727804 0.940039 0.964777 F\n0.457361 0.305519 0.401799 F\n0.196789 0.429997 0.703442 F\n0.558874 0.087040 0.765589 F\n0.708742 0.282507 0.942183 F\n0.287767 0.938334 0.108870 F\n0.405329 0.107013 0.580964 F\n0.618610 0.085062 0.159386 F\n0.197273 0.973575 0.226759 F\n0.207921 0.399351 0.866458 F\n0.724811 0.131576 0.701883 F\n0.096762 0.852986 0.042933 F\n0.783249 0.842476 0.215986 F\n0.712233 0.061666 0.891130 F\n0.610623 0.860482 0.506845 F\n0.231766 0.270144 0.594525 F\n0.272196 0.059961 0.035223 F\n0.108166 0.913205 0.638543 F\n0.239387 0.682856 0.699152 F\n0.854038 0.403687 0.227318 F\n0.792079 0.600649 0.133542 F\n0.188566 0.568048 0.446398 F\n0.536977 0.588490 0.219316 F\n0.541984 0.544156 0.887963 F\n0.095714 0.703606 0.548174 F\n0.275189 0.868424 0.298117 F\n0.449596 0.343907 0.555629 F\n0.723239 0.163632 0.016641 F\n0.819799 0.913758 0.107626 F\n0.381390 0.914938 0.840614 F\n0.180201 0.086242 0.892374 F\n0.600903 0.648986 0.042238 F\n0.550404 0.656093 0.444371 F\n0.141465 0.291767 0.149020 F\n0.216751 0.157524 0.784014 F\n0.458016 0.455844 0.112037 F\n0.518919 0.945539 0.684619 F\n0.481081 0.054461 0.315381 F\n0.256794 0.654313 0.170406 F\n0.594671 0.892987 0.419036 F\n0.172179 0.065223 0.532281 F\n0.958149 0.465430 0.353259 F\n0.145962 0.596313 0.772682 F\n0.441126 0.912960 0.234411 F\n0.964112 0.590625 0.955626 F\n0.463023 0.411510 0.780684 F\n0.304542 0.498132 0.347639 F\n0.842696 0.015385 0.597670 F\n0.276761 0.836368 0.983359 F\n0.216834 0.301916 0.506691 F\n0.760613 0.317144 0.300848 F\n0.768234 0.729856 0.405475 F\n0.783166 0.698084 0.493309 F\n0.402310 0.160256 0.243857 F\n0.990286 0.696321 0.715160 F\n0.903238 0.147014 0.957067 F\n0.743206 0.345687 0.829594 F\n0.542639 0.694481 0.598201 F\n",
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"elements": [
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"Xe",
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],
"chemical_system": "Ba-F-P-Xe",
"density": 3.493126805816978,
"density_atomic": 0.05142767416610526,
"volume": 2100.036638856598,
"volume_molar": 11.70992244477011,
"formula_full": "Ba4 P8 Xe16 F80",
"formula_reduced": "BaP2(XeF5)4",
"formula_anonymous": "AB2C4D20",
"energy": -437.81863704,
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"updated_at": "2021-11-28T01:36:48.653000Z",
"spacegroup": 2
},
{
"id": "mp-782657",
"created_at": "2022-09-04T14:45:08.345345Z",
"structure_string": "Mn3 V1 Te2 P6 O24\n1.0\n7.687976 -4.428678 0.000000\n7.687976 4.428678 0.000000\n5.136824 0.000000 7.234031\nMn V Te P O\n3 1 2 6 24\ndirect\n0.160522 0.160522 0.160522 Mn\n0.348901 0.348901 0.348901 Mn\n0.654539 0.654539 0.654539 Mn\n0.854133 0.854133 0.854133 V\n0.017541 0.017541 0.017541 Te\n0.509912 0.509912 0.509912 Te\n0.043567 0.458669 0.748456 P\n0.458669 0.748456 0.043567 P\n0.748456 0.043567 0.458669 P\n0.242988 0.943022 0.553546 P\n0.553546 0.242988 0.943022 P\n0.943022 0.553546 0.242988 P\n0.090418 0.528930 0.300279 O\n0.300279 0.090418 0.528930 O\n0.062812 0.255464 0.916801 O\n0.528930 0.300279 0.090418 O\n0.240570 0.440169 0.604419 O\n0.986510 0.607931 0.826810 O\n0.255464 0.916801 0.062812 O\n0.440169 0.604419 0.240570 O\n0.604419 0.240570 0.440169 O\n0.194643 0.968845 0.399907 O\n0.082040 0.914589 0.745726 O\n0.399907 0.194643 0.968845 O\n0.607931 0.826810 0.986510 O\n0.916801 0.062812 0.255464 O\n0.826810 0.986510 0.607931 O\n0.405268 0.743122 0.579816 O\n0.579816 0.405268 0.743122 O\n0.745726 0.082040 0.914589 O\n0.968845 0.399907 0.194643 O\n0.743122 0.579816 0.405268 O\n0.479156 0.684588 0.905390 O\n0.914589 0.745726 0.082040 O\n0.684588 0.905390 0.479156 O\n0.905390 0.479156 0.684588 O\n",
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"elements": [
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],
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"density": 3.508432611972341,
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"volume": 492.60235625178353,
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"formula_full": "Mn3 V1 Te2 P6 O24",
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"energy": -278.18285293,
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"spacegroup": 146
},
{
"id": "mp-1111337",
"created_at": "2022-09-04T14:45:08.959540Z",
"structure_string": "Na2 Al1 Ag1 F6\n1.0\n0.000000 4.193019 4.193019\n4.193019 0.000000 4.193019\n4.193019 4.193019 0.000000\nNa Al Ag F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Ag\n0.783002 0.216998 0.216998 F\n0.216998 0.216998 0.783002 F\n0.216998 0.783002 0.783002 F\n0.216998 0.783002 0.216998 F\n0.783002 0.216998 0.783002 F\n0.783002 0.783002 0.216998 F\n",
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"density_atomic": 0.06782495484557452,
"volume": 147.438358385468,
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"formula_full": "Na2 Al1 Ag1 F6",
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"formula_anonymous": "ABC2D6",
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{
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"structure_string": "Na4 Cu2 N8 O24\n1.0\n7.749473 0.000000 0.000000\n0.000000 7.039784 0.000000\n0.000000 0.019977 9.075178\nNa Cu N O\n4 2 8 24\ndirect\n0.944180 0.723846 0.385293 Na\n0.444180 0.276154 0.114707 Na\n0.055820 0.276154 0.614707 Na\n0.555820 0.723846 0.885293 Na\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.603355 0.851653 0.228325 N\n0.103355 0.148347 0.271675 N\n0.396645 0.148347 0.771675 N\n0.896645 0.851653 0.728325 N\n0.709287 0.310053 0.441014 N\n0.209287 0.689947 0.058986 N\n0.290713 0.689947 0.558986 N\n0.790713 0.310053 0.941014 N\n0.646933 0.845358 0.367842 O\n0.146933 0.154642 0.132158 O\n0.353067 0.154642 0.632158 O\n0.853067 0.845358 0.867842 O\n0.692618 0.757647 0.141108 O\n0.192618 0.242353 0.358892 O\n0.307382 0.242353 0.858892 O\n0.807382 0.757647 0.641108 O\n0.976408 0.050130 0.309488 O\n0.476408 0.949870 0.190512 O\n0.023592 0.949870 0.690512 O\n0.523592 0.050130 0.809488 O\n0.701974 0.173148 0.538175 O\n0.201974 0.826852 0.961825 O\n0.298026 0.826852 0.461825 O\n0.798026 0.173148 0.038175 O\n0.160164 0.585595 0.555435 O\n0.660164 0.414405 0.944565 O\n0.839836 0.414405 0.444565 O\n0.339836 0.585595 0.055435 O\n0.088952 0.670134 0.148648 O\n0.588952 0.329866 0.351352 O\n0.911048 0.329866 0.851352 O\n0.411048 0.670134 0.648648 O\n",
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"spacegroup": 14
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{
"id": "mp-1101538",
"created_at": "2022-09-04T14:45:12.799943Z",
"structure_string": "Li4 Mn4 P20 O60\n1.0\n13.634649 0.000000 0.000000\n0.000000 9.017551 0.000000\n0.000000 1.750768 10.177515\nLi Mn P O\n4 4 20 60\ndirect\n0.612860 0.087268 0.221028 Li\n0.887140 0.087268 0.721028 Li\n0.387140 0.912732 0.778972 Li\n0.112860 0.912732 0.278972 Li\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.637612 0.522054 0.749498 P\n0.743950 0.996411 0.479357 P\n0.357605 0.478612 0.745836 P\n0.412506 0.190990 0.923321 P\n0.362388 0.477946 0.250502 P\n0.243950 0.003589 0.020643 P\n0.642395 0.521388 0.254164 P\n0.912506 0.809010 0.576679 P\n0.087494 0.190990 0.423321 P\n0.933210 0.806415 0.093593 P\n0.256050 0.003589 0.520643 P\n0.137612 0.477946 0.750502 P\n0.862388 0.522054 0.249498 P\n0.142395 0.478612 0.245836 P\n0.433210 0.193585 0.406407 P\n0.066790 0.193585 0.906407 P\n0.756050 0.996411 0.979357 P\n0.566790 0.806415 0.593593 P\n0.857605 0.521388 0.754164 P\n0.587494 0.809010 0.076679 P\n0.736657 0.079192 0.091259 O\n0.072404 0.558460 0.836594 O\n0.011959 0.293215 0.989039 O\n0.266703 0.907797 0.653787 O\n0.263343 0.920808 0.908741 O\n0.646310 0.695094 0.191908 O\n0.625591 0.508665 0.402197 O\n0.988041 0.706785 0.010961 O\n0.125591 0.491335 0.097803 O\n0.763343 0.079192 0.591259 O\n0.646159 0.893188 0.498115 O\n0.137907 0.302210 0.803254 O\n0.045731 0.067768 0.363677 O\n0.362093 0.302210 0.303254 O\n0.021542 0.286760 0.494232 O\n0.619132 0.490328 0.895269 O\n0.078175 0.570105 0.318867 O\n0.853841 0.893188 0.998115 O\n0.353690 0.304906 0.808092 O\n0.978458 0.713240 0.505768 O\n0.454269 0.067768 0.863677 O\n0.747042 0.469460 0.731394 O\n0.374409 0.491335 0.597803 O\n0.954269 0.932232 0.636323 O\n0.862093 0.697790 0.196746 O\n0.421825 0.570105 0.818867 O\n0.545731 0.932232 0.136323 O\n0.880868 0.490328 0.395269 O\n0.505210 0.902917 0.661627 O\n0.824220 0.864097 0.474906 O\n0.511959 0.706785 0.510961 O\n0.353841 0.106812 0.501885 O\n0.427596 0.558460 0.336594 O\n0.994790 0.902917 0.161627 O\n0.324220 0.135903 0.025094 O\n0.874409 0.508665 0.902197 O\n0.494790 0.097083 0.338373 O\n0.488041 0.293215 0.489039 O\n0.733297 0.092203 0.346213 O\n0.921825 0.429895 0.681133 O\n0.637907 0.697790 0.696746 O\n0.252958 0.530540 0.268606 O\n0.236657 0.920808 0.408741 O\n0.766703 0.092203 0.846213 O\n0.478458 0.286760 0.994232 O\n0.247042 0.530540 0.768606 O\n0.119132 0.509672 0.604731 O\n0.853690 0.695094 0.691908 O\n0.572404 0.441540 0.663406 O\n0.175780 0.135903 0.525094 O\n0.233297 0.907797 0.153787 O\n0.146159 0.106812 0.001885 O\n0.578175 0.429895 0.181133 O\n0.675780 0.864097 0.974906 O\n0.752958 0.469460 0.231394 O\n0.146310 0.304906 0.308092 O\n0.927596 0.441540 0.163406 O\n0.005210 0.097083 0.838373 O\n0.521542 0.713240 0.005768 O\n0.380868 0.509672 0.104731 O\n",
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"formula_full": "Li4 Mn4 P20 O60",
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{
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