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{
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{
"id": "mp-29356",
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"structure_string": "Na4 Ti8 O16\n1.0\n2.966857 0.000000 0.000000\n0.000000 9.345756 0.000000\n0.000000 0.000000 10.855622\nNa Ti O\n4 8 16\ndirect\n0.250000 0.742839 0.153570 Na\n0.750000 0.257161 0.846430 Na\n0.250000 0.242839 0.346430 Na\n0.750000 0.757161 0.653570 Na\n0.750000 0.936162 0.889272 Ti\n0.250000 0.063838 0.110728 Ti\n0.750000 0.436162 0.610728 Ti\n0.250000 0.563838 0.389272 Ti\n0.250000 0.581546 0.896903 Ti\n0.750000 0.418454 0.103097 Ti\n0.250000 0.081546 0.603097 Ti\n0.750000 0.918454 0.396903 Ti\n0.750000 0.920912 0.070897 O\n0.250000 0.079088 0.929103 O\n0.750000 0.420912 0.429103 O\n0.250000 0.579088 0.570897 O\n0.750000 0.520582 0.781813 O\n0.250000 0.479418 0.218187 O\n0.750000 0.020582 0.718187 O\n0.250000 0.979418 0.281813 O\n0.750000 0.613040 0.021423 O\n0.250000 0.386960 0.978577 O\n0.750000 0.113040 0.478577 O\n0.250000 0.886960 0.521423 O\n0.250000 0.791445 0.850961 O\n0.750000 0.208555 0.149039 O\n0.250000 0.291445 0.649039 O\n0.750000 0.708555 0.350961 O\n",
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{
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"structure_string": "Te6 Mo1 W3 S2\n1.0\n1.728809 -2.994386 0.000000\n1.728809 2.994386 0.000000\n0.000000 0.000000 39.340711\nTe Mo W S\n6 1 3 2\ndirect\n0.333333 0.666667 0.328931 Te\n0.333333 0.666667 0.704751 Te\n0.666667 0.333333 0.046545 Te\n0.666667 0.333333 0.141055 Te\n0.333333 0.666667 0.234949 Te\n0.333333 0.666667 0.610310 Te\n0.666667 0.333333 0.281966 Mo\n0.333333 0.666667 0.093770 W\n0.333333 0.666667 0.469642 W\n0.666667 0.333333 0.657543 W\n0.666667 0.333333 0.431812 S\n0.666667 0.333333 0.507476 S\n",
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"spacegroup": 156
},
{
"id": "mp-1247542",
"created_at": "2022-09-04T14:46:09.989515Z",
"structure_string": "Ba6 Bi6 N10\n1.0\n6.663918 -0.325981 0.030641\n-1.059265 8.530103 0.032548\n-2.136877 -3.244179 9.100049\nBa Bi N\n6 6 10\ndirect\n0.769255 0.505240 0.618688 Ba\n0.230745 0.494760 0.381312 Ba\n0.695935 0.855630 0.948849 Ba\n0.304065 0.144370 0.051151 Ba\n0.658071 0.667286 0.236547 Ba\n0.341929 0.332714 0.763453 Ba\n0.866697 0.324575 0.001894 Bi\n0.133303 0.675425 0.998106 Bi\n0.714504 0.973979 0.638748 Bi\n0.285496 0.026021 0.361252 Bi\n0.197926 0.829418 0.684889 Bi\n0.802074 0.170582 0.315111 Bi\n0.987359 0.951449 0.805142 N\n0.012641 0.048551 0.194858 N\n0.594700 0.714236 0.506158 N\n0.405300 0.285764 0.493842 N\n0.771780 0.529726 0.923721 N\n0.228220 0.470274 0.076279 N\n0.492239 0.027324 0.794837 N\n0.507761 0.972676 0.205163 N\n0.227964 0.625361 0.785918 N\n0.772036 0.374639 0.214082 N\n",
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{
"id": "mp-1200503",
"created_at": "2022-09-04T14:46:10.001654Z",
"structure_string": "Pd4 S8 O28\n1.0\n5.137370 0.000000 0.000000\n0.000000 13.067208 0.000000\n-4.936977 0.000000 8.218667\nPd S O\n4 8 28\ndirect\n0.368208 0.349937 0.167863 Pd\n0.368208 0.150063 0.667863 Pd\n0.631792 0.650063 0.832137 Pd\n0.631792 0.849937 0.332137 Pd\n0.773391 0.312830 0.581242 S\n0.773391 0.187170 0.081242 S\n0.226609 0.687170 0.418758 S\n0.226609 0.812830 0.918758 S\n0.868991 0.523311 0.194594 S\n0.868991 0.976689 0.694594 S\n0.131009 0.476689 0.805406 S\n0.131009 0.023311 0.305406 S\n0.737916 0.254493 0.700731 O\n0.737916 0.245507 0.200731 O\n0.262084 0.745507 0.299269 O\n0.262084 0.754493 0.799269 O\n0.044751 0.287643 0.575524 O\n0.044751 0.212357 0.075524 O\n0.955249 0.712357 0.424476 O\n0.955249 0.787643 0.924476 O\n0.686397 0.485166 0.261409 O\n0.686397 0.014834 0.761409 O\n0.313603 0.514834 0.738591 O\n0.313603 0.985166 0.238591 O\n0.728071 0.610449 0.084810 O\n0.728071 0.889551 0.584810 O\n0.271929 0.389551 0.915190 O\n0.271929 0.110449 0.415190 O\n0.979546 0.443924 0.132042 O\n0.979546 0.056076 0.632042 O\n0.020454 0.556076 0.867958 O\n0.020454 0.943924 0.367958 O\n0.180095 0.566218 0.354872 O\n0.180095 0.933782 0.854872 O\n0.819905 0.433782 0.645128 O\n0.819905 0.066218 0.145128 O\n0.491529 0.322087 0.424797 O\n0.491529 0.177913 0.924797 O\n0.508471 0.677913 0.575203 O\n0.508471 0.822087 0.075203 O\n",
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"elements": [
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"density_atomic": 0.07249949101989929,
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"formula_full": "Pd4 S8 O28",
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"spacegroup": 14
},
{
"id": "mp-1106224",
"created_at": "2022-09-04T14:46:10.013166Z",
"structure_string": "Mn4 V4 O12\n1.0\n-0.008715 -0.000028 5.191404\n5.314807 -0.000076 -0.008936\n-0.000108 7.602011 -0.000041\nMn V O\n4 4 12\ndirect\n0.493471 0.052137 0.250000 Mn\n0.506530 0.947863 0.749999 Mn\n0.010822 0.551017 0.250000 Mn\n0.989178 0.448983 0.750001 Mn\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.886872 0.951862 0.250002 O\n0.614352 0.451119 0.250000 O\n0.113129 0.048138 0.749998 O\n0.385648 0.548881 0.749999 O\n0.316206 0.794796 0.059787 O\n0.182904 0.296203 0.441147 O\n0.683792 0.205206 0.559781 O\n0.817095 0.703798 0.941147 O\n0.683794 0.205204 0.940213 O\n0.817096 0.703797 0.558853 O\n0.316209 0.794794 0.440218 O\n0.182905 0.296203 0.058853 O\n",
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"volume": 209.74885247726263,
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"formula_full": "Mn4 V4 O12",
"formula_reduced": "MnVO3",
"formula_anonymous": "ABC3",
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{
"id": "mp-1212660",
"created_at": "2022-09-04T14:46:10.015533Z",
"structure_string": "Ga2 Cu2 Br8\n1.0\n5.929348 0.000000 0.000000\n0.000000 5.929348 0.000000\n0.000000 0.000000 10.871354\nGa Cu Br\n2 2 8\ndirect\n0.000000 0.500000 0.250000 Ga\n0.500000 0.000000 0.750000 Ga\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.228521 0.264518 0.123514 Br\n0.771479 0.735483 0.123514 Br\n0.264518 0.771479 0.876486 Br\n0.771479 0.264518 0.376486 Br\n0.735483 0.228521 0.876486 Br\n0.228521 0.735483 0.376486 Br\n0.735483 0.771479 0.623514 Br\n0.264518 0.228521 0.623514 Br\n",
"nsites": 12,
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"volume": 382.2060157595532,
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"formula_full": "Ga2 Cu2 Br8",
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{
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"structure_string": "Nb1 Zn3\n1.0\n3.947976 0.000000 0.000000\n0.000000 3.947976 0.000000\n0.000000 0.000000 3.947976\nNb Zn\n1 3\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n",
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{
"id": "mp-758183",
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"structure_string": "Ti3 V2 Fe1 P6 O24\n1.0\n7.358669 -4.352104 0.000000\n7.358669 4.352104 0.000000\n4.784725 0.000000 7.085000\nTi V Fe P O\n3 2 1 6 24\ndirect\n0.355257 0.355257 0.355257 Ti\n0.142241 0.142241 0.142241 Ti\n0.645068 0.645068 0.645068 Ti\n0.998769 0.998769 0.998769 V\n0.499004 0.499004 0.499004 V\n0.856546 0.856546 0.856546 Fe\n0.751418 0.046169 0.455904 P\n0.046169 0.455904 0.751418 P\n0.455904 0.751418 0.046169 P\n0.542825 0.251611 0.955280 P\n0.955280 0.542825 0.251611 P\n0.251611 0.955280 0.542825 P\n0.881678 0.502906 0.685499 O\n0.502906 0.685499 0.881678 O\n0.685499 0.881678 0.502906 O\n0.908623 0.058077 0.257391 O\n0.817151 0.015918 0.604743 O\n0.589392 0.241790 0.432786 O\n0.058077 0.257391 0.908623 O\n0.241790 0.432786 0.589392 O\n0.381207 0.184907 0.000087 O\n0.432786 0.589392 0.241790 O\n0.735401 0.098921 0.948197 O\n0.000087 0.381207 0.184907 O\n0.015918 0.604743 0.817151 O\n0.257391 0.908623 0.058077 O\n0.553859 0.412718 0.760193 O\n0.604743 0.817151 0.015918 O\n0.760193 0.553859 0.412718 O\n0.948197 0.735401 0.098921 O\n0.412718 0.760193 0.553859 O\n0.184907 0.000087 0.381207 O\n0.098921 0.948197 0.735401 O\n0.328883 0.112765 0.486805 O\n0.486805 0.328883 0.112765 O\n0.112765 0.486805 0.328883 O\n",
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"volume_molar": 7.5913110219456135,
"formula_full": "Ti3 V2 Fe1 P6 O24",
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{
"id": "mp-1174645",
"created_at": "2022-09-04T14:46:10.024285Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.002513 0.000000 0.000000\n-0.962429 5.083508 0.000000\n-1.641457 -1.913801 9.894663\nLi Mn Co O\n8 2 4 14\ndirect\n0.715570 0.430409 0.920109 Li\n0.290222 0.574828 0.074997 Li\n0.853584 0.716616 0.222300 Li\n0.577869 0.134768 0.635591 Li\n0.131579 0.278018 0.772752 Li\n0.428515 0.858552 0.361797 Li\n0.999464 0.999364 0.507161 Li\n0.854159 0.713406 0.711689 Li\n0.000392 0.992944 0.998281 Mn\n0.428331 0.853320 0.854150 Mn\n0.569860 0.140854 0.142120 Co\n0.148185 0.291544 0.289098 Co\n0.717684 0.435587 0.435457 Co\n0.291463 0.581670 0.577090 Co\n0.785319 0.061911 0.837266 O\n0.356082 0.181905 0.970977 O\n0.919066 0.314165 0.103118 O\n0.625043 0.766422 0.533412 O\n0.240667 0.926289 0.692903 O\n0.487183 0.484917 0.251212 O\n0.061487 0.626430 0.391507 O\n0.654417 0.792072 0.023067 O\n0.216269 0.945159 0.168465 O\n0.779737 0.087561 0.305348 O\n0.482562 0.531683 0.759775 O\n0.090134 0.680667 0.901395 O\n0.358046 0.231567 0.461218 O\n0.937110 0.367370 0.597746 O\n",
"nsites": 28,
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"formula_full": "Li8 Mn2 Co4 O14",
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"spacegroup": 1
},
{
"id": "mp-625939",
"created_at": "2022-09-04T14:46:10.037574Z",
"structure_string": "Co1 H2 O2\n1.0\n1.618767 2.747186 0.000000\n-1.618767 2.747186 0.000000\n0.000000 0.247178 4.803423\nCo H O\n1 2 2\ndirect\n0.021916 0.978084 0.000000 Co\n0.816234 0.595242 0.585130 H\n0.404758 0.183766 0.414870 H\n0.719414 0.648377 0.780568 O\n0.351623 0.280586 0.219432 O\n",
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},
{
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"structure_string": "Li7 V6 Ni5 O24\n1.0\n-5.834601 0.000000 0.000000\n-0.026575 -5.897622 0.000000\n2.880537 2.826087 12.412490\nLi V Ni O\n7 6 5 24\ndirect\n0.666573 0.669449 0.832223 Li\n0.165847 0.669405 0.831615 Li\n0.837676 0.833857 0.667993 Li\n0.000000 0.000000 0.500000 Li\n0.162324 0.166143 0.332007 Li\n0.834153 0.330595 0.168385 Li\n0.333427 0.330551 0.167777 Li\n0.375978 0.128295 0.751645 V\n0.294053 0.538140 0.582479 V\n0.705947 0.461860 0.417521 V\n0.624022 0.871705 0.248355 V\n0.041947 0.791067 0.083711 V\n0.958053 0.208933 0.916289 V\n0.837119 0.334724 0.667849 Ni\n0.500000 0.000000 0.500000 Ni\n0.162881 0.665276 0.332151 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.417666 0.405450 0.834549 O\n0.417138 0.926962 0.834010 O\n0.091704 0.091245 0.671344 O\n0.581014 0.087726 0.666213 O\n0.576188 0.575922 0.664367 O\n0.087106 0.576189 0.662469 O\n0.259172 0.256709 0.503656 O\n0.254191 0.746874 0.499085 O\n0.740828 0.743291 0.496344 O\n0.745809 0.253126 0.500915 O\n0.423812 0.424078 0.335633 O\n0.912894 0.423811 0.337531 O\n0.908296 0.908755 0.328656 O\n0.418986 0.912274 0.333787 O\n0.582862 0.073038 0.165990 O\n0.582334 0.594550 0.165451 O\n0.080740 0.065627 0.160108 O\n0.084099 0.593447 0.166748 O\n0.748655 0.750015 0.001804 O\n0.255340 0.750305 0.001457 O\n0.251345 0.249985 0.998196 O\n0.744660 0.249695 0.998543 O\n0.915901 0.406553 0.833252 O\n0.919260 0.934373 0.839892 O\n",
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},
{
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"structure_string": "K4 In4 P8 Se24\n1.0\n6.618884 0.000000 0.000000\n0.000000 7.747936 0.000000\n0.000000 4.403151 22.977535\nK In P Se\n4 4 8 24\ndirect\n0.512744 0.673576 0.281384 K\n0.487256 0.326424 0.718616 K\n0.012744 0.326424 0.218616 K\n0.987256 0.673576 0.781384 K\n0.251282 0.908676 0.046115 In\n0.748718 0.091324 0.953885 In\n0.751282 0.091324 0.453885 In\n0.248718 0.908676 0.546115 In\n0.756093 0.904543 0.132450 P\n0.243907 0.095457 0.867550 P\n0.256093 0.095457 0.367550 P\n0.743907 0.904543 0.632450 P\n0.748055 0.658942 0.091664 P\n0.251945 0.341058 0.908336 P\n0.248055 0.341058 0.408336 P\n0.751945 0.658942 0.591664 P\n0.568264 0.413001 0.420074 Se\n0.431736 0.586999 0.579926 Se\n0.068264 0.586999 0.079926 Se\n0.931736 0.413001 0.920074 Se\n0.415459 0.887957 0.433077 Se\n0.584541 0.112043 0.566923 Se\n0.915459 0.112043 0.066923 Se\n0.084541 0.887957 0.933077 Se\n0.588333 0.748176 0.005103 Se\n0.411667 0.251824 0.994897 Se\n0.088333 0.251824 0.494897 Se\n0.911667 0.748176 0.505103 Se\n0.927233 0.856855 0.212626 Se\n0.072767 0.143145 0.787374 Se\n0.427233 0.143145 0.287374 Se\n0.572767 0.856855 0.712626 Se\n0.433619 0.965126 0.146822 Se\n0.566381 0.034874 0.853178 Se\n0.933619 0.034874 0.353178 Se\n0.066381 0.965126 0.646822 Se\n0.582304 0.453763 0.146876 Se\n0.417696 0.546237 0.853124 Se\n0.082304 0.546237 0.353124 Se\n0.917696 0.453763 0.646876 Se\n",
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"formula_full": "K4 In4 P8 Se24",
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}
]
}