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{
"id": "mp-34842",
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"structure_string": "Na3 U1 O4\n1.0\n3.422107 -4.695247 0.000000\n3.422107 4.695247 0.000000\n0.000000 0.000000 3.499333\nNa U O\n3 1 4\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 U\n0.783993 0.216007 0.000000 O\n0.786751 0.786751 0.500000 O\n0.213249 0.213249 0.500000 O\n0.216007 0.783993 0.000000 O\n",
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{
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"structure_string": "Cd1 Cu6 O8\n1.0\n0.000000 4.630757 4.630757\n4.630757 0.000000 4.630757\n4.630757 4.630757 0.000000\nCd Cu O\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.854828 0.435515 0.854828 O\n0.145172 0.145172 0.145172 O\n0.854828 0.854828 0.854828 O\n0.564485 0.145172 0.145172 O\n0.854828 0.854828 0.435515 O\n0.435515 0.854828 0.854828 O\n0.145172 0.145172 0.564485 O\n0.145172 0.564485 0.145172 O\n",
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"volume": 198.6030763199688,
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"spacegroup": 225
},
{
"id": "mp-540312",
"created_at": "2022-09-04T14:45:15.004846Z",
"structure_string": "Li4 V2 P4 O16\n1.0\n8.342513 0.000000 0.000000\n0.000000 5.046749 0.000000\n0.000000 0.999522 6.932307\nLi V P O\n4 2 4 16\ndirect\n0.488274 0.249908 0.750278 Li\n0.988274 0.750092 0.249722 Li\n0.648494 0.735743 0.890724 Li\n0.148494 0.264257 0.109276 Li\n0.001452 0.758862 0.737590 V\n0.501452 0.241138 0.262410 V\n0.322401 0.794718 0.022145 P\n0.180236 0.312462 0.520536 P\n0.822401 0.205282 0.977855 P\n0.680236 0.687538 0.479464 P\n0.929062 0.104436 0.146390 O\n0.646362 0.537682 0.303980 O\n0.335565 0.969722 0.188916 O\n0.835565 0.030278 0.811084 O\n0.603972 0.562941 0.665136 O\n0.103972 0.437059 0.334864 O\n0.429062 0.895564 0.853610 O\n0.364446 0.286148 0.495230 O\n0.146362 0.462318 0.696020 O\n0.864446 0.713852 0.504770 O\n0.139840 0.795475 0.970416 O\n0.639840 0.204525 0.029584 O\n0.614383 0.981687 0.416261 O\n0.114383 0.018313 0.583739 O\n0.367672 0.493041 0.095420 O\n0.867672 0.506959 0.904580 O\n",
"nsites": 26,
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"formula_full": "Li4 V2 P4 O16",
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"formula_anonymous": "AB2C2D8",
"energy": -195.33874009,
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"spacegroup": 4
},
{
"id": "mp-752680",
"created_at": "2022-09-04T14:45:15.040241Z",
"structure_string": "Li16 Fe4 O12\n1.0\n-5.048843 -2.566327 -0.231622\n-2.769439 -0.000580 6.368093\n-5.050712 7.702407 -0.233106\nLi Fe O\n16 4 12\ndirect\n0.901753 0.932188 0.866651 Li\n0.401744 0.932196 0.366652 Li\n0.252055 0.433722 0.517055 Li\n0.752067 0.433746 0.017055 Li\n0.837993 0.642171 0.714653 Li\n0.338010 0.642160 0.214660 Li\n0.993160 0.141884 0.560871 Li\n0.493171 0.141907 0.060860 Li\n0.942328 0.837712 0.459274 Li\n0.442342 0.837719 0.959275 Li\n0.162101 0.337117 0.241260 Li\n0.662090 0.337119 0.741268 Li\n0.777052 0.528027 0.491440 Li\n0.277055 0.528042 0.991442 Li\n0.126010 0.028536 0.141878 Li\n0.626007 0.028515 0.641887 Li\n0.348417 0.750129 0.688317 Fe\n0.707618 0.250603 0.329623 Fe\n0.848495 0.750142 0.188352 Fe\n0.207638 0.250665 0.829627 Fe\n0.999009 0.861593 0.669709 O\n0.499071 0.861583 0.169679 O\n0.005702 0.361581 0.663591 O\n0.505730 0.361573 0.163602 O\n0.052825 0.590530 0.351253 O\n0.552811 0.590622 0.851255 O\n0.053916 0.090733 0.349708 O\n0.553926 0.090730 0.849712 O\n0.592480 0.807442 0.537630 O\n0.092470 0.807434 0.037760 O\n0.602807 0.307442 0.527395 O\n0.102878 0.307494 0.027385 O\n",
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"elements": [
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"density_atomic": 0.09501658225630945,
"volume": 336.78331971233456,
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"formula_full": "Li16 Fe4 O12",
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"spacegroup": 9
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{
"id": "mp-1183951",
"created_at": "2022-09-04T14:45:15.167176Z",
"structure_string": "Cs6 Pb8 Au2\n1.0\n7.082613 0.000000 0.000000\n0.000000 7.541902 0.000000\n0.000000 0.000000 14.096320\nCs Pb Au\n6 8 2\ndirect\n0.166033 0.000000 0.753829 Cs\n0.166033 0.000000 0.246171 Cs\n0.435491 0.500000 0.500000 Cs\n0.564509 0.000000 0.000000 Cs\n0.833967 0.500000 0.253829 Cs\n0.833967 0.500000 0.746171 Cs\n0.051257 0.281115 0.000000 Pb\n0.051257 0.718885 0.000000 Pb\n0.345206 0.500000 0.883810 Pb\n0.345206 0.500000 0.116190 Pb\n0.654794 0.000000 0.383810 Pb\n0.654794 0.000000 0.616190 Pb\n0.948743 0.781115 0.500000 Pb\n0.948743 0.218885 0.500000 Pb\n0.301557 0.000000 0.500000 Au\n0.698443 0.500000 0.000000 Au\n",
"nsites": 16,
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"elements": [
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"density": 6.282842801459707,
"density_atomic": 0.021249065513024305,
"volume": 752.9742891607649,
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"formula_full": "Cs6 Pb8 Au2",
"formula_reduced": "Cs3Pb4Au",
"formula_anonymous": "AB3C4",
"energy": -45.92271747,
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"spacegroup": 59
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{
"id": "mp-1197917",
"created_at": "2022-09-04T14:45:15.170602Z",
"structure_string": "Ba2 Al4 H20 C4 O26\n1.0\n5.678836 0.000000 0.000000\n-0.476275 9.972285 0.000000\n-1.048201 -4.660786 9.564106\nBa Al H C O\n2 4 20 4 26\ndirect\n0.789201 0.855685 0.808256 Ba\n0.210799 0.144315 0.191744 Ba\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.195405 0.794972 0.312444 H\n0.804595 0.205028 0.687556 H\n0.251505 0.693787 0.457508 H\n0.748495 0.306213 0.542492 H\n0.701633 0.797532 0.333769 H\n0.298367 0.202468 0.666231 H\n0.240670 0.292552 0.511813 H\n0.759330 0.707448 0.488187 H\n0.159390 0.762032 0.986179 H\n0.840610 0.237968 0.013821 H\n0.947444 0.797669 0.083026 H\n0.052556 0.202331 0.916974 H\n0.885802 0.476587 0.787778 H\n0.114198 0.523413 0.212222 H\n0.667170 0.418017 0.835047 H\n0.332830 0.581983 0.164953 H\n0.566585 0.670671 0.044347 H\n0.433415 0.329329 0.955653 H\n0.776653 0.602715 0.098797 H\n0.223347 0.397285 0.901203 H\n0.285627 0.951571 0.716165 C\n0.714373 0.048429 0.283835 C\n0.312632 0.607954 0.771456 C\n0.687368 0.392046 0.228544 C\n0.075278 0.963997 0.661657 O\n0.924722 0.036003 0.338343 O\n0.477502 0.966495 0.662181 O\n0.522498 0.033505 0.337819 O\n0.304560 0.924253 0.822400 O\n0.695440 0.075747 0.177600 O\n0.094489 0.579324 0.706782 O\n0.905511 0.420676 0.293218 O\n0.494484 0.582240 0.701473 O\n0.505516 0.417760 0.298527 O\n0.350550 0.661440 0.905214 O\n0.649450 0.338560 0.094786 O\n0.222429 0.867133 0.411239 O\n0.777571 0.132867 0.588761 O\n0.255660 0.614333 0.487748 O\n0.744340 0.385667 0.512252 O\n0.726910 0.854186 0.436514 O\n0.273090 0.145814 0.563486 O\n0.232572 0.361320 0.466874 O\n0.767428 0.638680 0.533126 O\n0.043999 0.838045 0.033583 O\n0.956001 0.161955 0.966417 O\n0.837836 0.411876 0.831105 O\n0.162164 0.588124 0.168895 O\n0.671657 0.682611 0.129446 O\n0.328343 0.317389 0.870554 O\n",
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{
"id": "mp-1191268",
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"structure_string": "Tm10 In8 Pd4\n1.0\n0.000000 0.000000 -3.586004\n0.000000 -8.063664 0.000000\n-18.084441 0.000000 0.000000\nTm In Pd\n10 8 4\ndirect\n0.000000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Tm\n0.000000 0.738694 0.280444 Tm\n0.000000 0.261306 0.719557 Tm\n0.000000 0.761306 0.780443 Tm\n0.000000 0.238694 0.219556 Tm\n0.000000 0.611871 0.082764 Tm\n0.000000 0.388129 0.917236 Tm\n0.000000 0.888129 0.582764 Tm\n0.000000 0.111871 0.417236 Tm\n0.500000 0.713125 0.931382 In\n0.500000 0.286875 0.068618 In\n0.500000 0.786875 0.431382 In\n0.500000 0.213125 0.568618 In\n0.500000 0.583009 0.648402 In\n0.500000 0.416991 0.351598 In\n0.500000 0.916991 0.148402 In\n0.500000 0.083009 0.851598 In\n0.500000 0.523662 0.196772 Pd\n0.500000 0.476338 0.803228 Pd\n0.500000 0.976338 0.696772 Pd\n0.500000 0.023662 0.303228 Pd\n",
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{
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"structure_string": "Th2 Si2 Se2\n1.0\n-2.003102 2.003102 8.856156\n2.003102 -2.003102 8.856156\n2.003102 2.003102 -8.856156\nTh Si Se\n2 2 2\ndirect\n0.870897 0.870897 0.000000 Th\n0.129103 0.129103 0.000000 Th\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.687845 0.687845 0.000000 Se\n0.312155 0.312155 0.000000 Se\n",
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{
"id": "mp-1080314",
"created_at": "2022-09-04T14:45:15.218284Z",
"structure_string": "Ce6 Se12\n1.0\n5.561955 -9.066865 0.000000\n5.561955 9.066865 0.000000\n-9.218467 0.000000 5.306907\nCe Se\n6 12\ndirect\n0.071231 0.428769 0.250000 Ce\n0.428769 0.250000 0.071231 Ce\n0.250000 0.071231 0.428769 Ce\n0.571231 0.750000 0.928769 Ce\n0.750000 0.928769 0.571231 Ce\n0.928769 0.571231 0.750000 Ce\n0.250000 0.372781 0.127219 Se\n0.372781 0.127219 0.250000 Se\n0.127219 0.250000 0.372781 Se\n0.750000 0.627219 0.872781 Se\n0.627219 0.872781 0.750000 Se\n0.872781 0.750000 0.627219 Se\n0.000000 0.500000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n0.500000 0.000000 0.500000 Se\n0.500000 0.000000 0.000000 Se\n0.000000 0.000000 0.500000 Se\n0.000000 0.500000 0.000000 Se\n",
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{
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"structure_string": "K1 Pr1 Ni4 O12\n1.0\n0.000000 3.874363 3.858802\n0.000000 -3.874363 3.858802\n7.750242 0.000000 0.000000\nK Pr Ni O\n1 1 4 12\ndirect\n0.999538 0.999538 0.000000 K\n0.505452 0.505452 0.500000 Pr\n0.499182 0.000313 0.753584 Ni\n0.499182 0.000313 0.246416 Ni\n0.000313 0.499182 0.246416 Ni\n0.000313 0.499182 0.753584 Ni\n0.731212 0.269504 0.734431 O\n0.269504 0.731212 0.734431 O\n0.269504 0.731212 0.265569 O\n0.731212 0.269504 0.265569 O\n0.739529 0.739529 0.740638 O\n0.262165 0.262165 0.725501 O\n0.262165 0.262165 0.274499 O\n0.739529 0.739529 0.259362 O\n0.495768 0.005837 0.000000 O\n0.506337 0.982257 0.500000 O\n0.005837 0.495768 0.000000 O\n0.982257 0.506337 0.500000 O\n",
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},
{
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"elements": [
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"chemical_system": "Cl-Hg-O",
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{
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}