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{
"id": "mp-1094565",
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"structure_string": "Mg2 Sb2\n1.0\n1.600830 5.745021 0.000000\n-1.600830 5.745021 0.000000\n0.000000 0.596031 5.413865\nMg Sb\n2 2\ndirect\n0.621851 0.621851 0.710765 Mg\n0.378149 0.378149 0.289235 Mg\n0.877962 0.877962 0.781059 Sb\n0.122038 0.122038 0.218941 Sb\n",
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{
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"structure_string": "Ba7 Na3 Ti7 Nb3 O30\n1.0\n4.028513 0.000000 0.000000\n0.000000 8.056735 0.000000\n0.000000 0.009722 20.173269\nBa Na Ti Nb O\n7 3 7 3 30\ndirect\n0.000000 0.502605 0.004510 Ba\n0.000000 0.501651 0.198488 Ba\n0.000000 0.501434 0.399513 Ba\n0.000000 0.998273 0.198795 Ba\n0.000000 0.998556 0.399502 Ba\n0.000000 0.505520 0.599651 Ba\n0.000000 0.994487 0.599670 Ba\n0.000000 0.998012 0.003656 Na\n0.000000 0.505201 0.798491 Na\n0.000000 0.994614 0.798299 Na\n0.500000 0.757742 0.097279 Ti\n0.500000 0.249884 0.298606 Ti\n0.500000 0.750085 0.298789 Ti\n0.500000 0.243751 0.100249 Ti\n0.500000 0.750025 0.500061 Ti\n0.500000 0.750058 0.703246 Ti\n0.500000 0.249980 0.497589 Ti\n0.500000 0.249976 0.703314 Nb\n0.500000 0.752709 0.896694 Nb\n0.500000 0.245722 0.901225 Nb\n0.000000 0.751706 0.099518 O\n0.000000 0.750060 0.300067 O\n0.000000 0.248269 0.099174 O\n0.000000 0.249929 0.300093 O\n0.000000 0.750744 0.899646 O\n0.000000 0.249485 0.898990 O\n0.500000 0.749942 0.999797 O\n0.500000 0.751117 0.200462 O\n0.500000 0.499041 0.098973 O\n0.500000 0.249625 0.999162 O\n0.500000 0.498886 0.300065 O\n0.500000 0.499739 0.500109 O\n0.500000 0.999123 0.701053 O\n0.500000 0.248902 0.199799 O\n0.500000 0.249977 0.400969 O\n0.500000 0.000560 0.099840 O\n0.500000 0.001117 0.300134 O\n0.500000 0.750029 0.400184 O\n0.500000 0.749975 0.599816 O\n0.500000 0.500912 0.701146 O\n0.500000 0.500284 0.899693 O\n0.500000 0.250011 0.601327 O\n0.500000 0.249325 0.800812 O\n0.500000 0.000251 0.500110 O\n0.500000 0.750943 0.800182 O\n0.500000 0.999780 0.898890 O\n0.000000 0.750001 0.499915 O\n0.000000 0.749978 0.701091 O\n0.000000 0.249993 0.500261 O\n0.000000 0.250013 0.701094 O\n",
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"volume": 654.7569670146079,
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"formula_full": "Ba7 Na3 Ti7 Nb3 O30",
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"spacegroup": 6
},
{
"id": "mp-542665",
"created_at": "2022-09-04T14:48:24.370592Z",
"structure_string": "Li3 V6 O13\n1.0\n2.012289 6.010541 0.000000\n-2.012289 6.010541 0.000000\n0.000000 1.907857 10.133455\nLi V O\n3 6 13\ndirect\n0.930666 0.930666 0.412848 Li\n0.069448 0.069448 0.587177 Li\n0.999348 0.999348 0.000547 Li\n0.661833 0.661833 0.002085 V\n0.342904 0.342904 0.997535 V\n0.597809 0.597809 0.366010 V\n0.402082 0.402082 0.633426 V\n0.280111 0.280111 0.364194 V\n0.719529 0.719529 0.636442 V\n0.827033 0.827033 0.999965 O\n0.182970 0.182970 0.999725 O\n0.110832 0.110832 0.391110 O\n0.888873 0.888873 0.608822 O\n0.759023 0.759023 0.403633 O\n0.240693 0.240693 0.596361 O\n0.494722 0.494722 0.999691 O\n0.617565 0.617565 0.198060 O\n0.379972 0.379972 0.800914 O\n0.317114 0.317114 0.198876 O\n0.680779 0.680779 0.802217 O\n0.430597 0.430597 0.418700 O\n0.569331 0.569331 0.581662 O\n",
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"elements": [
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"formula_full": "Li3 V6 O13",
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"spacegroup": 8
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{
"id": "mp-722960",
"created_at": "2022-09-04T14:48:24.374706Z",
"structure_string": "Cd14 P20\n1.0\n0.000000 11.650864 13.958528\n2.345661 0.000000 13.958528\n2.345661 11.650864 0.000000\nCd P\n14 20\ndirect\n0.572823 0.526551 0.932610 Cd\n0.982042 0.923850 0.514292 Cd\n0.324015 0.269952 0.672280 Cd\n0.723196 0.680398 0.283529 Cd\n0.194106 0.970006 0.565192 Cd\n0.260237 0.574699 0.981831 Cd\n0.685126 0.982078 0.053543 Cd\n0.274176 0.063848 0.990447 Cd\n0.931939 0.490721 0.833137 Cd\n0.755268 0.817675 0.477358 Cd\n0.426026 0.497420 0.312739 Cd\n0.775466 0.298002 0.490098 Cd\n0.246545 0.254933 0.253617 Cd\n0.005207 0.993320 0.998663 Cd\n0.669493 0.460544 0.244490 P\n0.630207 0.243943 0.454392 P\n0.005407 0.622271 0.581517 P\n0.794666 0.575329 0.622720 P\n0.983637 0.279959 0.926962 P\n0.813442 0.929199 0.272019 P\n0.329468 0.429339 0.259847 P\n0.983370 0.256700 0.431129 P\n0.887830 0.116454 0.781302 P\n0.226765 0.767684 0.110862 P\n0.466320 0.035649 0.369462 P\n0.142960 0.350813 0.022149 P\n0.322992 0.905750 0.244790 P\n0.523569 0.244278 0.904850 P\n0.482205 0.649384 0.590108 P\n0.265449 0.605331 0.664345 P\n0.652046 0.973621 0.777852 P\n0.591175 0.781134 0.977369 P\n0.338983 0.930356 0.724869 P\n0.008517 0.722142 0.921252 P\n",
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"density": 4.773535174135998,
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"volume": 762.9445897376493,
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"formula_full": "Cd14 P20",
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"spacegroup": 1
},
{
"id": "mp-1234712",
"created_at": "2022-09-04T14:48:24.384559Z",
"structure_string": "Mg1 S8 O20 F8\n1.0\n8.027130 0.000000 -0.000000\n-0.000000 8.027130 -0.000000\n-0.000000 -0.000000 9.855222\nMg S O F\n1 8 20 8\ndirect\n0.500000 0.500000 0.000000 Mg\n0.581620 0.161763 0.633282 S\n0.418380 0.838237 0.633282 S\n0.329809 0.904895 0.134114 S\n0.838237 0.581620 0.366718 S\n0.161763 0.418380 0.366718 S\n0.904895 0.670191 0.865886 S\n0.095105 0.329809 0.865886 S\n0.670191 0.095105 0.134114 S\n0.516239 0.794916 0.518833 O\n0.373536 0.728011 0.739319 O\n0.202485 0.901390 0.235987 O\n0.728011 0.626464 0.260681 O\n0.271989 0.373536 0.260681 O\n0.901390 0.797515 0.764013 O\n0.098610 0.202485 0.764013 O\n0.797515 0.098610 0.235987 O\n0.500000 -0.000000 0.202387 O\n0.000000 0.500000 0.797613 O\n0.000000 0.500000 0.288070 O\n0.500000 -0.000000 0.711930 O\n0.696855 0.036619 -0.001307 O\n0.483761 0.205084 0.518833 O\n0.963381 0.696855 0.001307 O\n0.205084 0.516239 0.481167 O\n0.794916 0.483761 0.481167 O\n0.303145 0.963381 -0.001307 O\n0.036619 0.303145 0.001307 O\n0.626464 0.271989 0.739319 O\n0.612606 0.332654 0.104347 F\n0.332654 0.387394 0.895653 F\n0.667346 0.612606 0.895653 F\n0.076682 0.254541 0.419612 F\n0.923318 0.745459 0.419612 F\n0.387394 0.667346 0.104347 F\n0.254541 0.923318 0.580388 F\n0.745459 0.076682 0.580388 F\n",
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"formula_full": "Mg1 S8 O20 F8",
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{
"id": "mp-769615",
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"structure_string": "Li8 V6 Cr2 O16\n1.0\n5.185749 0.000000 0.000000\n2.583045 7.477241 0.000000\n0.859690 0.909480 7.820770\nLi V Cr O\n8 6 2 16\ndirect\n0.999245 0.751149 0.748017 Li\n0.000000 0.500000 0.500000 Li\n0.000156 0.624229 0.124299 Li\n0.001593 0.123731 0.623140 Li\n0.000755 0.248851 0.251983 Li\n0.999844 0.375771 0.875701 Li\n0.998407 0.876269 0.376860 Li\n0.000000 0.000000 0.000000 Li\n0.499292 0.437643 0.688020 V\n0.500708 0.562357 0.311980 V\n0.500298 0.687793 0.937031 V\n0.499702 0.312207 0.062969 V\n0.498799 0.937274 0.187660 V\n0.501201 0.062726 0.812340 V\n0.499738 0.186424 0.437997 Cr\n0.500262 0.813576 0.562003 Cr\n0.726317 0.601997 0.719049 O\n0.274287 0.652785 0.531076 O\n0.725189 0.724264 0.345050 O\n0.274811 0.275736 0.654950 O\n0.725713 0.347215 0.468924 O\n0.730188 0.470841 0.095282 O\n0.273683 0.398003 0.280951 O\n0.725772 0.973519 0.591994 O\n0.727369 0.098391 0.222334 O\n0.269812 0.529159 0.904718 O\n0.274228 0.026481 0.408006 O\n0.728890 0.222598 0.844990 O\n0.268504 0.152335 0.033802 O\n0.731496 0.847665 0.966198 O\n0.271110 0.777402 0.155010 O\n0.272631 0.901609 0.777666 O\n",
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{
"id": "mp-1640280",
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"structure_string": "Co6 Sb2 O16\n1.0\n5.751063 -0.042589 -0.037970\n2.838473 4.981812 0.027493\n-0.060491 0.084710 9.193672\nCo Sb O\n6 2 16\ndirect\n0.347129 0.821603 0.216816 Co\n0.166860 0.666423 0.711727 Co\n0.166910 0.170883 0.712339 Co\n0.846429 0.331701 0.212582 Co\n0.662031 0.170709 0.712318 Co\n0.842945 0.826697 0.209885 Co\n0.653558 0.673055 0.495974 Sb\n0.335872 0.327384 0.986590 Sb\n0.309291 0.844521 0.602152 O\n0.172838 0.665012 0.097566 O\n0.502097 0.528239 0.338447 O\n0.486649 0.484007 0.829392 O\n0.652903 0.690306 0.110909 O\n0.331466 0.340857 0.612834 O\n0.024528 0.971321 0.306030 O\n0.998868 0.997586 0.808954 O\n0.834486 0.318921 0.598940 O\n0.673861 0.164434 0.103293 O\n0.505282 0.969178 0.341050 O\n0.034372 0.484176 0.830702 O\n0.957743 0.522470 0.343940 O\n0.486524 0.032791 0.831433 O\n0.171999 0.152579 0.098948 O\n0.835154 0.845350 0.602904 O\n",
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{
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"structure_string": "Er1 Ir1\n1.0\n3.398034 0.000000 0.000000\n0.000000 3.398034 0.000000\n0.000000 0.000000 3.398034\nEr Ir\n1 1\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Ir\n",
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{
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{
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"structure_string": "Li8 Co6 Sb10 O32\n1.0\n6.200052 0.014960 -0.011174\n3.094015 5.364189 10.432319\n-0.025858 -10.757507 0.022968\nLi Co Sb O\n8 6 10 32\ndirect\n0.039120 0.902003 0.614925 Li\n0.544334 0.898945 0.122948 Li\n0.491200 0.983295 0.502270 Li\n0.992786 0.984999 0.990867 Li\n0.748811 0.501543 0.250092 Li\n0.250663 0.507314 0.751914 Li\n0.806580 0.355351 0.517452 Li\n0.290975 0.379371 0.029587 Li\n0.638459 0.208877 0.193452 Co\n0.647714 0.724096 0.527228 Co\n0.892604 0.726089 0.774912 Co\n0.128648 0.212247 0.692132 Co\n0.150167 0.717841 0.026382 Co\n0.396185 0.716723 0.270218 Co\n0.261181 0.521874 0.422282 Sb\n0.760850 0.522020 0.919071 Sb\n0.393882 0.733043 0.779020 Sb\n0.900787 0.720173 0.272926 Sb\n0.524702 0.983986 0.818217 Sb\n0.029628 0.971329 0.312096 Sb\n0.149848 0.206847 0.188697 Sb\n0.636445 0.213002 0.694901 Sb\n0.388747 0.207599 0.441566 Sb\n0.893401 0.208558 0.934410 Sb\n0.097767 0.304905 0.401066 O\n0.595819 0.307854 0.905969 O\n0.431574 0.098900 0.226341 O\n0.925507 0.101911 0.723392 O\n0.344733 0.316863 0.661402 O\n0.853280 0.308413 0.146345 O\n0.106243 0.814171 0.901993 O\n0.612206 0.809702 0.399519 O\n0.658855 0.099641 0.489963 O\n0.192220 0.092243 0.961891 O\n0.469888 0.605087 0.380999 O\n0.967189 0.607061 0.877151 O\n0.677473 0.635294 0.652648 O\n0.184938 0.614989 0.143996 O\n0.794115 0.859882 0.687939 O\n0.305101 0.844543 0.180055 O\n0.951864 0.611054 0.377724 O\n0.452936 0.619732 0.877120 O\n0.215349 0.621846 0.643830 O\n0.718765 0.608343 0.142278 O\n0.334144 0.306024 0.164992 O\n0.822542 0.312517 0.670885 O\n0.571561 0.303782 0.407344 O\n0.067681 0.310256 0.905664 O\n0.343598 0.863046 0.694546 O\n0.850425 0.837741 0.179980 O\n0.558813 0.864897 0.911816 O\n0.072352 0.841273 0.403169 O\n0.958906 0.098854 0.185769 O\n0.455015 0.093950 0.714509 O\n0.226881 0.101897 0.480180 O\n0.716404 0.091893 0.959502 O\n",
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],
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"formula_full": "Li8 Co6 Sb10 O32",
"formula_reduced": "Li4Co3Sb5O16",
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"energy_uncorrected": -329.70080354,
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"updated_at": "2021-11-28T01:39:23.022000Z",
"spacegroup": 1
},
{
"id": "mp-7983",
"created_at": "2022-09-04T14:48:23.799977Z",
"structure_string": "Mg2 Si1 O4\n1.0\n-1.749870 1.749870 5.366837\n1.749870 -1.749870 5.366837\n1.749870 1.749870 -5.366837\nMg Si O\n2 1 4\ndirect\n0.650146 0.650146 0.000000 Mg\n0.349854 0.349854 0.000000 Mg\n0.000000 0.000000 0.000000 Si\n0.833040 0.833040 0.000000 O\n0.166960 0.166960 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"elements": [
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],
"chemical_system": "Mg-O-Si",
"density": 3.5541187029128225,
"density_atomic": 0.10648981492241155,
"volume": 65.73398596945819,
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"formula_full": "Mg2 Si1 O4",
"formula_reduced": "Mg2SiO4",
"formula_anonymous": "AB2C4",
"energy": -48.31186418,
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"updated_at": "2021-11-28T01:39:29.645000Z",
"spacegroup": 139
},
{
"id": "mp-1100920",
"created_at": "2022-09-04T14:48:21.303327Z",
"structure_string": "V2 H20 S4 N4 O16\n1.0\n5.137364 -0.203581 0.000000\n-0.197657 6.718905 0.000000\n0.000000 0.000000 13.484340\nV H S N O\n2 20 4 4 16\ndirect\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.978817 0.147433 0.180837 H\n0.929203 0.655134 0.434163 H\n0.920373 0.607058 0.825379 H\n0.021183 0.852567 0.819163 H\n0.121920 0.255158 0.280179 H\n0.176586 0.681736 0.750670 H\n0.378080 0.244842 0.780179 H\n0.323414 0.818264 0.250670 H\n0.478817 0.647433 0.319163 H\n0.420373 0.107058 0.674621 H\n0.429203 0.155134 0.065837 H\n0.521183 0.352567 0.680837 H\n0.570797 0.844866 0.934163 H\n0.579627 0.892942 0.325379 H\n0.676586 0.181736 0.749330 H\n0.621920 0.755158 0.219821 H\n0.823414 0.318264 0.249330 H\n0.878080 0.744842 0.719821 H\n0.070797 0.344866 0.565837 H\n0.079627 0.392942 0.174621 H\n0.019054 0.759529 0.066759 S\n0.519054 0.259529 0.433241 S\n0.480946 0.740471 0.566759 S\n0.980946 0.240471 0.933241 S\n0.999801 0.720371 0.779149 N\n0.499801 0.220371 0.720851 N\n0.500199 0.779629 0.279149 N\n0.000199 0.279629 0.220851 N\n0.970258 0.220900 0.582009 O\n0.081989 0.897532 0.153316 O\n0.188577 0.576371 0.084363 O\n0.265371 0.333670 0.907113 O\n0.234629 0.166330 0.407113 O\n0.311423 0.923629 0.584363 O\n0.418011 0.602468 0.653316 O\n0.529742 0.279100 0.082009 O\n0.470258 0.720900 0.917991 O\n0.581989 0.397532 0.346684 O\n0.688577 0.076371 0.415637 O\n0.765371 0.833670 0.592887 O\n0.734629 0.666330 0.092887 O\n0.811423 0.423629 0.915637 O\n0.918011 0.102468 0.846684 O\n0.029742 0.779100 0.417991 O\n",
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}
]
}