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{
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{
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{
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"structure_string": "Ca1 Eu1 Zr1 W1 O6\n1.0\n0.000000 -4.115576 -4.115576\n4.115576 0.000000 -4.115576\n4.115576 -4.115576 0.000000\nCa Eu Zr W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Eu\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 W\n0.747245 0.252755 0.252755 O\n0.252755 0.747245 0.747245 O\n0.747245 0.252755 0.747245 O\n0.252755 0.747245 0.252755 O\n0.747245 0.747245 0.252755 O\n0.252755 0.252755 0.747245 O\n",
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{
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"structure_string": "Li6 Mn6 F18\n1.0\n-5.936964 0.000000 0.000000\n2.968015 5.143293 0.000000\n0.018046 -0.003586 -11.676956\nLi Mn F\n6 6 18\ndirect\n0.329609 0.001003 0.746714 Li\n0.003982 0.325161 0.746074 Li\n0.334276 0.329279 0.244920 Li\n0.678454 0.000317 0.245674 Li\n0.678610 0.674886 0.746177 Li\n0.008089 0.672707 0.244828 Li\n0.339455 0.668151 0.027875 Mn\n0.340462 0.667621 0.529163 Mn\n0.007317 0.000664 0.494057 Mn\n0.672163 0.334748 0.963100 Mn\n0.673748 0.334400 0.462189 Mn\n0.005198 0.001191 0.999800 Mn\n0.051125 0.690719 0.417728 F\n0.963142 0.645083 0.073049 F\n0.314048 0.958281 0.919524 F\n0.360081 0.043955 0.571946 F\n0.048255 0.352635 0.919406 F\n0.964590 0.311840 0.571644 F\n0.338993 0.667510 0.712082 F\n0.340358 0.667298 0.211202 F\n0.006736 0.000438 0.242334 F\n0.004159 0.999887 0.744796 F\n0.653133 0.957512 0.418071 F\n0.317822 0.354733 0.417766 F\n0.693028 0.044461 0.073139 F\n0.361974 0.314352 0.073022 F\n0.653957 0.692868 0.919457 F\n0.696484 0.647131 0.571795 F\n0.670458 0.333453 0.780215 F\n0.674095 0.334091 0.279151 F\n",
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{
"id": "mp-1017323",
"created_at": "2022-09-04T14:39:46.765297Z",
"structure_string": "Cs2 Rb2 Mg12\n1.0\n5.436629 0.000000 0.000000\n0.000000 8.182370 0.000000\n0.000000 0.000000 12.496405\nCs Rb Mg\n2 2 12\ndirect\n0.000000 0.000000 0.661498 Cs\n0.000000 0.500000 0.161498 Cs\n0.500000 0.000000 0.842069 Rb\n0.500000 0.500000 0.342069 Rb\n0.500000 0.309935 0.590681 Mg\n0.500000 0.690065 0.590681 Mg\n0.500000 0.000000 0.334019 Mg\n0.000000 0.191933 0.407809 Mg\n0.000000 0.808067 0.407809 Mg\n0.000000 0.000000 0.165434 Mg\n0.500000 0.809935 0.090681 Mg\n0.500000 0.190065 0.090681 Mg\n0.500000 0.500000 0.834019 Mg\n0.000000 0.691933 0.907809 Mg\n0.000000 0.308067 0.907809 Mg\n0.000000 0.500000 0.665434 Mg\n",
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{
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"created_at": "2022-09-04T14:39:46.779140Z",
"structure_string": "Ca22 Ga2 Sb18\n1.0\n-5.937540 6.264280 8.417157\n5.937540 -6.264280 8.417157\n5.937540 6.264280 -8.417157\nCa Ga Sb\n22 2 18\ndirect\n0.290309 0.085761 0.350086 Ca\n0.735674 0.940223 0.649914 Ca\n0.235674 0.585761 0.795452 Ca\n0.790309 0.440223 0.204548 Ca\n0.604493 0.423588 0.364352 Ca\n0.059237 0.240141 0.635648 Ca\n0.559237 0.923588 0.819095 Ca\n0.104493 0.740141 0.180905 Ca\n0.099807 0.365652 0.371968 Ca\n0.993684 0.727839 0.628032 Ca\n0.493684 0.865652 0.265845 Ca\n0.599807 0.227839 0.734155 Ca\n0.501179 0.516640 0.669212 Ca\n0.847427 0.831967 0.330788 Ca\n0.347427 0.016640 0.015461 Ca\n0.001179 0.331967 0.984539 Ca\n0.998564 0.998564 0.000000 Ca\n0.498564 0.498564 0.000000 Ca\n0.357814 0.618336 0.375384 Ca\n0.242951 0.982430 0.624616 Ca\n0.742951 0.118336 0.260521 Ca\n0.857814 0.482430 0.739479 Ca\n0.279488 0.279488 0.000000 Ga\n0.779488 0.779488 0.000000 Ga\n0.725212 0.716657 0.717766 Sb\n0.998891 0.007446 0.282234 Sb\n0.498891 0.216657 0.991446 Sb\n0.225212 0.507446 0.008554 Sb\n0.565293 0.211795 0.426111 Sb\n0.785684 0.139182 0.573889 Sb\n0.285684 0.711795 0.646502 Sb\n0.065293 0.639182 0.353498 Sb\n0.286230 0.300689 0.246548 Sb\n0.054141 0.039682 0.753452 Sb\n0.554141 0.800689 0.014459 Sb\n0.786230 0.539682 0.985541 Sb\n0.921721 0.421721 0.500000 Sb\n0.421721 0.921721 0.500000 Sb\n0.671227 0.667928 0.355655 Sb\n0.312273 0.315572 0.644345 Sb\n0.812273 0.167928 0.996701 Sb\n0.171227 0.815572 0.003299 Sb\n",
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{
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"structure_string": "Cs3 Bi7 Se12\n1.0\n2.142098 13.892437 0.000000\n-2.142098 13.892437 0.000000\n0.000000 3.947971 12.823523\nCs Bi Se\n3 7 12\ndirect\n0.637860 0.637860 0.120630 Cs\n0.365454 0.365454 0.867828 Cs\n0.026879 0.026879 0.427101 Cs\n0.319185 0.319185 0.520895 Bi\n0.722787 0.722787 0.784878 Bi\n0.086432 0.086432 0.741061 Bi\n0.278209 0.278209 0.213332 Bi\n0.911927 0.911927 0.258151 Bi\n0.680686 0.680686 0.479048 Bi\n0.500253 0.500253 0.998630 Bi\n0.576586 0.576586 0.591334 Se\n0.798607 0.798607 0.379010 Se\n0.229982 0.229982 0.916827 Se\n0.770316 0.770316 0.082680 Se\n0.827782 0.827782 0.666915 Se\n0.170044 0.170044 0.333476 Se\n0.606091 0.606091 0.875556 Se\n0.982449 0.982449 0.857982 Se\n0.392053 0.392053 0.123909 Se\n0.018091 0.018091 0.142105 Se\n0.423577 0.423577 0.407181 Se\n0.201402 0.201402 0.620469 Se\n",
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{
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{
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"structure_string": "La4 Se8 O36\n1.0\n9.393308 0.000000 0.000000\n0.000000 7.441223 0.000000\n0.000000 6.008455 12.017183\nLa Se O\n4 8 36\ndirect\n0.099635 0.692256 0.063802 La\n0.400365 0.692256 0.563802 La\n0.900365 0.307744 0.936198 La\n0.599635 0.307744 0.436198 La\n0.886933 0.910849 0.822257 Se\n0.613067 0.910849 0.322257 Se\n0.113067 0.089151 0.177743 Se\n0.386933 0.089151 0.677743 Se\n0.288479 0.480671 0.882592 Se\n0.211521 0.480671 0.382592 Se\n0.711521 0.519329 0.117408 Se\n0.788479 0.519329 0.617408 Se\n0.972490 0.997420 0.701328 O\n0.527510 0.997420 0.201328 O\n0.027510 0.002580 0.298672 O\n0.472490 0.002580 0.798672 O\n0.930264 0.660476 0.903184 O\n0.569736 0.660476 0.403184 O\n0.069736 0.339524 0.096816 O\n0.430264 0.339524 0.596816 O\n0.962772 0.002504 0.907143 O\n0.537228 0.002504 0.407143 O\n0.037228 0.997496 0.092857 O\n0.462772 0.997496 0.592857 O\n0.247401 0.667126 0.916862 O\n0.252599 0.667126 0.416862 O\n0.752599 0.332874 0.083138 O\n0.747401 0.332874 0.583138 O\n0.137666 0.381011 0.861649 O\n0.362334 0.381011 0.361649 O\n0.862334 0.618989 0.138351 O\n0.637666 0.618989 0.638351 O\n0.370634 0.586775 0.758535 O\n0.129366 0.586775 0.258535 O\n0.629366 0.413225 0.241465 O\n0.870634 0.413225 0.741465 O\n0.386380 0.303639 0.981154 O\n0.113620 0.303639 0.481154 O\n0.613620 0.696361 0.018846 O\n0.886380 0.696361 0.518846 O\n0.314861 0.448252 0.143848 O\n0.185139 0.448252 0.643848 O\n0.685139 0.551748 0.856152 O\n0.814861 0.551748 0.356152 O\n0.344799 0.887061 0.040464 O\n0.155201 0.887061 0.540464 O\n0.655201 0.112939 0.959536 O\n0.844799 0.112939 0.459536 O\n",
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{
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"nsites": 135,
"nelements": 3,
"elements": [
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"W",
"O"
],
"chemical_system": "O-W-Zn",
"density": 7.207007944683091,
"density_atomic": 0.07100713996561539,
"volume": 1901.2172587907723,
"volume_molar": 8.481035516873613,
"formula_full": "Zn1 W36 O98",
"formula_reduced": "Zn(W18O49)2",
"formula_anonymous": "AB36C98",
"energy": -1240.12538525,
"energy_per_atom": -9.186113964814814,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -1013.03138525,
"band_gap": 0.0,
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"total_magnetization": 19.9957274,
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"updated_at": "2021-11-28T01:34:33.147000Z",
"spacegroup": 8
},
{
"id": "mp-1180870",
"created_at": "2022-09-04T14:39:44.821090Z",
"structure_string": "K6 Na2 Cr4 O16\n1.0\n2.982719 5.181655 0.000000\n-2.982719 5.181655 0.000000\n0.000000 0.066305 15.208589\nK Na Cr O\n6 2 4 16\ndirect\n0.672261 0.662059 0.914475 K\n0.337941 0.327739 0.585525 K\n0.327739 0.337941 0.085525 K\n0.662059 0.672261 0.414475 K\n0.017527 0.982473 0.750000 K\n0.982473 0.017527 0.250000 K\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.670095 0.660861 0.635959 Cr\n0.339139 0.329905 0.864041 Cr\n0.329905 0.339139 0.364041 Cr\n0.660861 0.670095 0.135959 Cr\n0.653772 0.680187 0.743829 O\n0.319813 0.346228 0.756171 O\n0.346228 0.319813 0.256171 O\n0.680187 0.653772 0.243829 O\n0.371788 0.806614 0.593197 O\n0.193386 0.628212 0.906803 O\n0.628212 0.193386 0.406803 O\n0.806614 0.371788 0.093197 O\n0.826914 0.351775 0.603675 O\n0.648225 0.173086 0.896325 O\n0.173086 0.648225 0.396325 O\n0.351775 0.826914 0.103675 O\n0.826270 0.807216 0.596807 O\n0.192784 0.173730 0.903193 O\n0.173730 0.192784 0.403193 O\n0.807216 0.826270 0.096807 O\n",
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"elements": [
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],
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"density": 2.6299033765560544,
"density_atomic": 0.05956049213386798,
"volume": 470.110286145173,
"volume_molar": 10.110965413893249,
"formula_full": "K6 Na2 Cr4 O16",
"formula_reduced": "K3NaCr2O8",
"formula_anonymous": "AB2C3D8",
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"updated_at": "2021-11-28T01:34:37.191000Z",
"spacegroup": 15
},
{
"id": "mp-1214966",
"created_at": "2022-09-04T14:39:44.826544Z",
"structure_string": "Co4 Pt4 Br16 N20 Cl4\n1.0\n9.286288 0.000000 0.000000\n0.000000 9.322960 0.000000\n0.000000 0.000000 18.322744\nCo Pt Br N Cl\n4 4 16 20 4\ndirect\n0.682258 0.750000 0.699518 Co\n0.317742 0.250000 0.300482 Co\n0.182258 0.250000 0.800482 Co\n0.817742 0.750000 0.199518 Co\n0.052563 0.750000 0.706368 Pt\n0.947437 0.250000 0.293632 Pt\n0.552563 0.250000 0.793632 Pt\n0.447437 0.750000 0.206368 Pt\n0.184910 0.750000 0.566286 Br\n0.815090 0.250000 0.433714 Br\n0.684910 0.250000 0.933714 Br\n0.315090 0.750000 0.066286 Br\n0.583064 0.520369 0.802957 Br\n0.416936 0.479631 0.197043 Br\n0.083064 0.479631 0.697043 Br\n0.416936 0.020369 0.197043 Br\n0.916936 0.520369 0.302957 Br\n0.583064 0.979631 0.802957 Br\n0.916936 0.979631 0.302957 Br\n0.083064 0.020369 0.697043 Br\n0.257913 0.750000 0.788167 Br\n0.742087 0.250000 0.211833 Br\n0.757913 0.250000 0.711833 Br\n0.242087 0.750000 0.288167 Br\n0.587377 0.591668 0.705943 N\n0.412623 0.408332 0.294057 N\n0.087377 0.408332 0.794057 N\n0.412623 0.091668 0.294057 N\n0.912623 0.591668 0.205943 N\n0.587377 0.908332 0.705943 N\n0.912623 0.908332 0.205943 N\n0.087377 0.091668 0.794057 N\n0.755325 0.690248 0.502848 N\n0.244675 0.309752 0.497152 N\n0.255325 0.309752 0.997152 N\n0.244675 0.190248 0.497152 N\n0.744675 0.690248 0.002848 N\n0.755325 0.809752 0.502848 N\n0.744675 0.809752 0.002848 N\n0.255325 0.190248 0.997152 N\n0.856280 0.750000 0.686537 N\n0.143720 0.250000 0.313463 N\n0.356280 0.250000 0.813463 N\n0.643720 0.750000 0.186537 N\n0.154596 0.750000 0.974447 Cl\n0.845404 0.250000 0.025553 Cl\n0.654596 0.250000 0.525553 Cl\n0.345404 0.750000 0.474447 Cl\n",
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"elements": [
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"N",
"Cl"
],
"chemical_system": "Br-Cl-Co-N-Pt",
"density": 2.8436027863207256,
"density_atomic": 0.030259012736780368,
"volume": 1586.3042333055087,
"volume_molar": 19.90197371072844,
"formula_full": "Co4 Pt4 Br16 N20 Cl4",
"formula_reduced": "CoPtBr4N5Cl",
"formula_anonymous": "ABCD4E5",
"energy": -234.67961935,
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"updated_at": "2021-11-28T01:34:27.850000Z",
"spacegroup": 62
}
]
}