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{
"id": "mp-1034518",
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{
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{
"id": "mp-796240",
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"structure_string": "V6 O16\n1.0\n2.876123 0.000000 0.000000\n-1.437068 -9.726094 0.000000\n0.017066 2.143227 -10.048098\nV O\n6 16\ndirect\n0.176002 0.347867 0.668216 V\n0.172556 0.349340 0.169670 V\n0.819305 0.649864 0.827602 V\n0.830585 0.651233 0.330870 V\n0.081457 0.999380 0.749238 V\n0.916452 0.000353 0.250482 V\n0.450145 0.948898 0.625679 O\n0.501138 0.947829 0.126808 O\n0.496835 0.050354 0.873139 O\n0.548452 0.052582 0.373649 O\n0.089563 0.189503 0.712456 O\n0.098422 0.189705 0.211507 O\n0.895414 0.809266 0.785165 O\n0.913222 0.811020 0.289315 O\n0.664944 0.333503 0.556255 O\n0.669382 0.336647 0.057891 O\n0.323821 0.663130 0.939358 O\n0.336484 0.663902 0.442715 O\n0.275722 0.569007 0.695093 O\n0.291396 0.570767 0.198355 O\n0.711600 0.429361 0.800159 O\n0.712217 0.429857 0.302259 O\n",
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{
"id": "mp-1025583",
"created_at": "2022-09-04T14:41:58.990147Z",
"structure_string": "Te2 Mo1 W2 Se4\n1.0\n1.701153 -2.946483 0.000000\n1.701153 2.946483 0.000000\n0.000000 0.000000 31.434330\nTe Mo W Se\n2 1 2 4\ndirect\n0.666667 0.333333 0.518465 Te\n0.666667 0.333333 0.638180 Te\n0.666667 0.333333 0.346991 Mo\n0.333333 0.666667 0.115659 W\n0.333333 0.666667 0.578334 W\n0.333333 0.666667 0.399408 Se\n0.666667 0.333333 0.063033 Se\n0.666667 0.333333 0.168254 Se\n0.333333 0.666667 0.294517 Se\n",
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"formula_full": "Te2 Mo1 W2 Se4",
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{
"id": "mp-1022465",
"created_at": "2022-09-04T14:41:59.022687Z",
"structure_string": "La2 Mg12 Zr2\n1.0\n5.171953 0.000000 0.000000\n0.000000 6.643244 0.000000\n0.000000 0.000000 11.576472\nLa Mg Zr\n2 12 2\ndirect\n0.500000 0.500000 0.179541 La\n0.500000 0.000000 0.679541 La\n0.000000 0.760409 0.077342 Mg\n0.000000 0.239591 0.077342 Mg\n0.000000 0.000000 0.334019 Mg\n0.500000 0.260501 0.420619 Mg\n0.500000 0.739499 0.420619 Mg\n0.500000 0.000000 0.165333 Mg\n0.000000 0.260409 0.577342 Mg\n0.000000 0.739591 0.577342 Mg\n0.000000 0.500000 0.834019 Mg\n0.500000 0.760501 0.920619 Mg\n0.500000 0.239499 0.920619 Mg\n0.500000 0.500000 0.665333 Mg\n0.000000 0.500000 0.325183 Zr\n0.000000 0.000000 0.825183 Zr\n",
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"elements": [
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{
"id": "mp-1014358",
"created_at": "2022-09-04T14:41:58.992340Z",
"structure_string": "Cr12 N16\n1.0\n4.812133 0.000000 0.000000\n0.000000 5.892423 0.000000\n0.000000 0.000000 9.948363\nCr N\n12 16\ndirect\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.010368 0.750000 0.261837 Cr\n0.489632 0.750000 0.761837 Cr\n0.989632 0.250000 0.738163 Cr\n0.510368 0.250000 0.238163 Cr\n0.585534 0.750000 0.091213 Cr\n0.914466 0.750000 0.591213 Cr\n0.414466 0.250000 0.908787 Cr\n0.085534 0.250000 0.408787 Cr\n0.220676 0.750000 0.085322 N\n0.279324 0.750000 0.585322 N\n0.779324 0.250000 0.914678 N\n0.720676 0.250000 0.414678 N\n0.755701 0.750000 0.429074 N\n0.744299 0.750000 0.929074 N\n0.244299 0.250000 0.570926 N\n0.255701 0.250000 0.070926 N\n0.749645 0.514161 0.167182 N\n0.750355 0.985839 0.667182 N\n0.250355 0.014161 0.832818 N\n0.249645 0.485839 0.332818 N\n0.250355 0.485839 0.832818 N\n0.249645 0.014161 0.332818 N\n0.749645 0.985839 0.167182 N\n0.750355 0.514161 0.667182 N\n",
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{
"id": "mp-1222772",
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"structure_string": "Li1 Ti5 Te10\n1.0\n6.585047 0.000000 0.000000\n-0.017059 7.886733 0.000000\n-3.263246 -3.251805 8.359655\nLi Ti Te\n1 5 10\ndirect\n0.000000 0.500000 0.000000 Li\n0.702728 0.399244 0.400221 Ti\n0.297272 0.600756 0.599779 Ti\n0.500000 0.000000 0.000000 Ti\n0.897869 0.799484 0.798079 Ti\n0.102131 0.200516 0.201921 Ti\n0.287910 0.650922 0.899571 Te\n0.483472 0.050149 0.300121 Te\n0.678795 0.447468 0.696065 Te\n0.883223 0.854040 0.102963 Te\n0.083609 0.249651 0.500212 Te\n0.116777 0.145960 0.897037 Te\n0.321205 0.552532 0.303935 Te\n0.516528 0.949851 0.699879 Te\n0.712090 0.349078 0.100429 Te\n0.916391 0.750349 0.499788 Te\n",
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{
"id": "mp-1204581",
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"structure_string": "Mo8 Cl16 O24\n1.0\n7.394479 0.000000 0.000000\n0.000000 9.492703 0.000000\n0.000000 0.000000 15.640849\nMo Cl O\n8 16 24\ndirect\n0.206650 0.250000 0.295681 Mo\n0.293350 0.250000 0.795681 Mo\n0.793350 0.750000 0.704319 Mo\n0.706650 0.750000 0.204319 Mo\n0.200531 0.250000 0.044726 Mo\n0.299469 0.250000 0.544726 Mo\n0.799469 0.750000 0.955274 Mo\n0.700531 0.750000 0.455274 Mo\n0.280572 0.487847 0.315517 Cl\n0.219428 0.012153 0.815517 Cl\n0.719428 0.987847 0.684483 Cl\n0.780572 0.512153 0.184483 Cl\n0.719428 0.512153 0.684483 Cl\n0.780572 0.987847 0.184483 Cl\n0.280572 0.012153 0.315517 Cl\n0.219428 0.487847 0.815517 Cl\n0.274150 0.487500 0.066666 Cl\n0.225850 0.012500 0.566666 Cl\n0.725850 0.987500 0.933334 Cl\n0.774150 0.512500 0.433334 Cl\n0.725850 0.512500 0.933334 Cl\n0.774150 0.987500 0.433334 Cl\n0.274150 0.012500 0.066666 Cl\n0.225850 0.487500 0.566666 Cl\n0.505473 0.250000 0.306990 O\n0.994527 0.250000 0.806990 O\n0.494527 0.750000 0.693010 O\n0.005473 0.750000 0.193010 O\n0.498826 0.250000 0.064633 O\n0.001174 0.250000 0.564633 O\n0.501174 0.750000 0.935367 O\n0.998826 0.750000 0.435367 O\n0.977153 0.250000 0.310861 O\n0.522847 0.250000 0.810861 O\n0.022847 0.750000 0.689139 O\n0.477153 0.750000 0.189139 O\n0.969722 0.250000 0.054303 O\n0.530278 0.250000 0.554303 O\n0.030278 0.750000 0.945697 O\n0.469722 0.750000 0.445697 O\n0.237697 0.250000 0.181527 O\n0.262303 0.250000 0.681527 O\n0.762303 0.750000 0.818473 O\n0.737697 0.750000 0.318473 O\n0.240833 0.250000 0.931430 O\n0.259167 0.250000 0.431430 O\n0.759167 0.750000 0.068570 O\n0.740833 0.750000 0.568570 O\n",
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{
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"structure_string": "Ni1 H12 Cl2 O6\n1.0\n3.530826 5.159491 0.000000\n-3.530826 5.159491 0.000000\n0.000000 3.563339 5.629831\nNi H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Ni\n0.735262 0.735262 0.832658 H\n0.264738 0.264738 0.167342 H\n0.816042 0.816042 0.550968 H\n0.183958 0.183958 0.449032 H\n0.672959 0.211194 0.776601 H\n0.788806 0.327041 0.223399 H\n0.327041 0.788806 0.223399 H\n0.211194 0.672959 0.776601 H\n0.414720 0.800971 0.724657 H\n0.800971 0.414720 0.724657 H\n0.199029 0.585280 0.275343 H\n0.585280 0.199029 0.275343 H\n0.725312 0.725312 0.158146 Cl\n0.274688 0.274688 0.841854 Cl\n0.715885 0.715885 0.701634 O\n0.284115 0.284115 0.298366 O\n0.238091 0.832053 0.747115 O\n0.167947 0.761909 0.252885 O\n0.832053 0.238091 0.747115 O\n0.761909 0.167947 0.252885 O\n",
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{
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"structure_string": "Li4 Ti2 F12\n1.0\n4.721800 0.000000 0.000000\n0.000000 4.721800 0.000000\n0.000000 0.000000 9.068980\nLi Ti F\n4 2 12\ndirect\n0.000000 0.000000 0.338395 Li\n0.500000 0.500000 0.838395 Li\n0.500000 0.500000 0.161605 Li\n0.000000 0.000000 0.661605 Li\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.215168 0.784832 0.500000 F\n0.692647 0.692647 0.653114 F\n0.284832 0.284832 0.000000 F\n0.715168 0.715168 0.000000 F\n0.784832 0.215168 0.500000 F\n0.192647 0.807353 0.846886 F\n0.307353 0.307353 0.346886 F\n0.692647 0.692647 0.346886 F\n0.807353 0.192647 0.846886 F\n0.807353 0.192647 0.153114 F\n0.192647 0.807353 0.153114 F\n0.307353 0.307353 0.653114 F\n",
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},
{
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"created_at": "2022-09-04T14:41:59.008089Z",
"structure_string": "Li8 Mg1 Co13 O28\n1.0\n7.707162 0.000000 0.000000\n-2.116729 8.023405 0.000000\n-2.173298 -2.539203 8.127060\nLi Mg Co O\n8 1 13 28\ndirect\n0.512771 0.004394 0.494655 Li\n0.220896 0.150870 0.353194 Li\n0.928018 0.286584 0.217728 Li\n0.641783 0.427086 0.074557 Li\n0.357589 0.567832 0.928563 Li\n0.064193 0.707408 0.787958 Li\n0.771281 0.851240 0.643376 Li\n0.144170 0.926823 0.573764 Li\n0.499632 0.500643 0.501520 Mg\n0.706985 0.137902 0.853016 Co\n0.359807 0.075782 0.935952 Co\n0.008391 0.003447 0.001732 Co\n0.066830 0.217815 0.789321 Co\n0.423456 0.281319 0.714190 Co\n0.782292 0.356759 0.638840 Co\n0.140301 0.427399 0.571683 Co\n0.859088 0.577000 0.430295 Co\n0.216774 0.638316 0.352278 Co\n0.576708 0.716592 0.286525 Co\n0.930132 0.785288 0.214236 Co\n0.643117 0.925954 0.066516 Co\n0.289117 0.859820 0.142254 Co\n0.926909 0.015280 0.189014 O\n0.998996 0.222746 0.988699 O\n0.422425 0.055271 0.719061 O\n0.784098 0.113999 0.665397 O\n0.642701 0.167834 0.048523 O\n0.286610 0.084454 0.137764 O\n0.354782 0.305242 0.907445 O\n0.687573 0.355982 0.840937 O\n0.506215 0.260907 0.529361 O\n0.158283 0.200120 0.591803 O\n0.880053 0.355258 0.445136 O\n0.059715 0.448319 0.760660 O\n0.788942 0.596327 0.618315 O\n0.397061 0.498447 0.701161 O\n0.603313 0.502152 0.301971 O\n0.208224 0.403553 0.381446 O\n0.937444 0.559034 0.238651 O\n0.122433 0.653435 0.554768 O\n0.842462 0.800908 0.419244 O\n0.489855 0.739340 0.468141 O\n0.310739 0.639423 0.156516 O\n0.661737 0.696372 0.101529 O\n0.713887 0.917428 0.866878 O\n0.359552 0.837175 0.952769 O\n0.201211 0.879038 0.331960 O\n0.551959 0.933670 0.263105 O\n0.028604 0.786388 0.015952 O\n0.073922 0.974122 0.803140 O\n",
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],
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{
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"structure_string": "Ba3 Ca1\n1.0\n-3.051182 3.051182 6.355861\n3.051182 -3.051182 6.355861\n3.051182 3.051182 -6.355861\nBa Ca\n3 1\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ca\n",
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"elements": [
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],
"chemical_system": "Ba-Ca",
"density": 3.17156493792491,
"density_atomic": 0.016900104183095472,
"volume": 236.68493144563257,
"volume_molar": 35.63374932341374,
"formula_full": "Ba3 Ca1",
"formula_reduced": "Ba3Ca",
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"updated_at": "2021-11-28T01:35:35.143000Z",
"spacegroup": 139
}
]
}