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{
"id": "mp-772885",
"created_at": "2022-09-04T14:41:55.140359Z",
"structure_string": "Li12 Cr12 Ni8 O48\n1.0\n9.226558 0.000000 0.000000\n0.000000 8.782289 0.000000\n0.000000 8.481539 12.390816\nLi Cr Ni O\n12 12 8 48\ndirect\n0.912437 0.380443 0.697802 Li\n0.490290 0.719165 0.341544 Li\n0.229598 0.987519 0.178940 Li\n0.729598 0.012481 0.321060 Li\n0.412437 0.619557 0.802198 Li\n0.990290 0.280835 0.158456 Li\n0.009710 0.719165 0.841544 Li\n0.587563 0.380443 0.197802 Li\n0.270402 0.987519 0.678940 Li\n0.770402 0.012481 0.821060 Li\n0.509710 0.280835 0.658456 Li\n0.087563 0.619557 0.302198 Li\n0.752153 0.549711 0.491412 Cr\n0.617810 0.264917 0.852149 Cr\n0.887149 0.971135 0.145106 Cr\n0.117810 0.735083 0.647851 Cr\n0.387149 0.028865 0.354894 Cr\n0.252153 0.450289 0.008588 Cr\n0.747847 0.549711 0.991412 Cr\n0.612851 0.971135 0.645106 Cr\n0.882190 0.264917 0.352149 Cr\n0.112851 0.028865 0.854894 Cr\n0.382190 0.735083 0.147851 Cr\n0.247847 0.450289 0.508588 Cr\n0.969457 0.357066 0.886956 Ni\n0.469457 0.642934 0.613044 Ni\n0.031724 0.880105 0.382177 Ni\n0.531724 0.119895 0.117823 Ni\n0.468276 0.880105 0.882177 Ni\n0.968276 0.119895 0.617823 Ni\n0.530543 0.357066 0.386956 Ni\n0.030543 0.642934 0.113044 Ni\n0.122379 0.613185 0.443766 O\n0.116691 0.149749 0.906765 O\n0.334304 0.453547 0.605094 O\n0.422687 0.878506 0.194070 O\n0.632920 0.511967 0.585516 O\n0.805950 0.280448 0.832586 O\n0.585483 0.147244 0.983120 O\n0.011490 0.876343 0.245422 O\n0.726161 0.979664 0.193612 O\n0.824093 0.758853 0.434770 O\n0.528442 0.470955 0.772187 O\n0.028442 0.529045 0.727813 O\n0.943232 0.188111 0.055600 O\n0.443232 0.811889 0.444400 O\n0.324093 0.241147 0.065230 O\n0.226161 0.020336 0.306388 O\n0.085483 0.852756 0.516880 O\n0.511490 0.123657 0.254578 O\n0.305950 0.719552 0.667414 O\n0.132920 0.488033 0.914484 O\n0.834304 0.546453 0.894906 O\n0.616691 0.850251 0.593235 O\n0.922687 0.121494 0.305930 O\n0.622379 0.386815 0.056234 O\n0.377621 0.613185 0.943766 O\n0.077313 0.878506 0.694070 O\n0.383309 0.149749 0.406765 O\n0.165696 0.453547 0.105094 O\n0.867080 0.511967 0.085516 O\n0.694050 0.280448 0.332586 O\n0.488510 0.876343 0.745422 O\n0.914517 0.147244 0.483120 O\n0.773839 0.979664 0.693612 O\n0.675907 0.758853 0.934770 O\n0.556768 0.188111 0.555600 O\n0.056768 0.811889 0.944400 O\n0.971558 0.470955 0.272187 O\n0.471558 0.529045 0.227813 O\n0.175907 0.241147 0.565230 O\n0.273839 0.020336 0.806388 O\n0.988510 0.123657 0.754578 O\n0.414517 0.852756 0.016880 O\n0.194050 0.719552 0.167414 O\n0.367080 0.488033 0.414484 O\n0.577313 0.121494 0.805930 O\n0.665696 0.546453 0.394906 O\n0.883309 0.850251 0.093235 O\n0.877621 0.386815 0.556234 O\n",
"nsites": 80,
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"elements": [
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"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Li-Ni-O",
"density": 3.2163889861448953,
"density_atomic": 0.0796787731739609,
"volume": 1004.0315232431826,
"volume_molar": 7.558023950559572,
"formula_full": "Li12 Cr12 Ni8 O48",
"formula_reduced": "Li3Cr3(NiO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -564.70440713,
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"updated_at": "2021-11-28T01:35:37.796000Z",
"spacegroup": 14
},
{
"id": "mp-1215102",
"created_at": "2022-09-04T14:48:24.398570Z",
"structure_string": "Ba8 Er4 V12 O44\n1.0\n0.000102 -7.751319 -0.000113\n-12.108829 0.000201 2.986646\n-0.026345 -0.000164 -11.307668\nBa Er V O\n8 4 12 44\ndirect\n0.276665 0.773606 0.943645 Ba\n0.723335 0.226394 0.056355 Ba\n0.776674 0.226388 0.556356 Ba\n0.223326 0.773612 0.443644 Ba\n0.746420 0.553481 0.888770 Ba\n0.253580 0.446519 0.111230 Ba\n0.246415 0.446527 0.611221 Ba\n0.753585 0.553473 0.388779 Ba\n0.502367 0.995674 0.716611 Er\n0.497633 0.004326 0.283389 Er\n0.002368 0.004348 0.783382 Er\n0.997632 0.995652 0.216618 Er\n0.756837 0.908542 0.978118 V\n0.243163 0.091458 0.021882 V\n0.256866 0.091485 0.521904 V\n0.743134 0.908515 0.478096 V\n0.519061 0.685368 0.672115 V\n0.480939 0.314632 0.327885 V\n0.019101 0.314678 0.827802 V\n0.980899 0.685322 0.172198 V\n0.981018 0.689887 0.672981 V\n0.018982 0.310113 0.327019 V\n0.481056 0.310120 0.827023 V\n0.518944 0.689880 0.172977 V\n0.449540 0.821316 0.716642 O\n0.550460 0.178684 0.283358 O\n0.949568 0.178709 0.783338 O\n0.050432 0.821291 0.216662 O\n0.545195 0.173154 0.800568 O\n0.454805 0.826846 0.199432 O\n0.045182 0.826854 0.699424 O\n0.954818 0.173147 0.300576 O\n0.750417 0.662329 0.665244 O\n0.249583 0.337671 0.334756 O\n0.250443 0.337694 0.834730 O\n0.749557 0.662306 0.165270 O\n0.943453 0.375166 0.968400 O\n0.056547 0.624834 0.031600 O\n0.443427 0.624844 0.531554 O\n0.556573 0.375156 0.468446 O\n0.938940 0.388823 0.730891 O\n0.061060 0.611177 0.269109 O\n0.438916 0.611206 0.769082 O\n0.561084 0.388794 0.230918 O\n0.785761 0.989177 0.627891 O\n0.214239 0.010823 0.372109 O\n0.285775 0.010809 0.872113 O\n0.714225 0.989191 0.127887 O\n0.976245 0.887396 0.982343 O\n0.023755 0.112604 0.017657 O\n0.476259 0.112606 0.517622 O\n0.523741 0.887394 0.482378 O\n0.646611 0.787383 0.946856 O\n0.353389 0.212617 0.053144 O\n0.146613 0.212644 0.553125 O\n0.853387 0.787356 0.446875 O\n0.722726 0.985103 0.864181 O\n0.277274 0.014897 0.135819 O\n0.222722 0.014910 0.635791 O\n0.777278 0.985090 0.364209 O\n0.558235 0.369107 0.717157 O\n0.441765 0.630893 0.282843 O\n0.058192 0.630896 0.782838 O\n0.941808 0.369104 0.217162 O\n0.564768 0.384004 0.961226 O\n0.435232 0.615996 0.038774 O\n0.064777 0.615994 0.538759 O\n0.935223 0.384006 0.461241 O\n",
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"elements": [
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],
"chemical_system": "Ba-Er-O-V",
"density": 4.8207161123930415,
"density_atomic": 0.06403370191187059,
"volume": 1061.94079007939,
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"formula_full": "Ba8 Er4 V12 O44",
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"updated_at": "2021-11-28T01:39:41.779000Z",
"spacegroup": 14
},
{
"id": "mp-1197107",
"created_at": "2022-09-04T14:44:29.820131Z",
"structure_string": "Cs2 Ti16 F66\n1.0\n4.467000 -7.737071 0.000000\n4.467000 7.737071 0.000000\n0.000000 0.000000 19.586646\nCs Ti F\n2 16 66\ndirect\n0.333333 0.666667 0.435032 Cs\n0.666667 0.333333 0.935032 Cs\n0.666667 0.333333 0.372359 Ti\n0.333333 0.666667 0.872359 Ti\n0.667321 0.992359 0.250548 Ti\n0.325038 0.332679 0.250548 Ti\n0.007641 0.674962 0.250548 Ti\n0.674962 0.007641 0.750548 Ti\n0.992359 0.667321 0.750548 Ti\n0.332679 0.325038 0.750548 Ti\n0.335986 0.992567 0.622206 Ti\n0.656581 0.664014 0.622206 Ti\n0.007433 0.343419 0.622206 Ti\n0.343419 0.007433 0.122206 Ti\n0.992567 0.335986 0.122206 Ti\n0.664014 0.656581 0.122206 Ti\n0.000000 0.000000 0.502228 Ti\n0.000000 0.000000 0.002228 Ti\n0.728652 0.199797 0.300691 F\n0.471145 0.271348 0.300691 F\n0.800203 0.528855 0.300691 F\n0.528855 0.800203 0.800691 F\n0.199797 0.728652 0.800691 F\n0.271348 0.471145 0.800691 F\n0.531173 0.065583 0.184792 F\n0.534411 0.468827 0.184792 F\n0.934417 0.465589 0.184792 F\n0.465589 0.934417 0.684792 F\n0.065583 0.531173 0.684792 F\n0.468827 0.534411 0.684792 F\n0.864685 0.139597 0.190338 F\n0.274912 0.135315 0.190338 F\n0.860403 0.725088 0.190338 F\n0.725088 0.860403 0.690338 F\n0.139597 0.864685 0.690338 F\n0.135315 0.274912 0.690338 F\n0.196036 0.065648 0.573862 F\n0.869613 0.803964 0.573862 F\n0.934352 0.130387 0.573862 F\n0.130387 0.934352 0.073862 F\n0.065648 0.196036 0.073862 F\n0.803964 0.869613 0.073862 F\n0.610073 0.807458 0.184645 F\n0.197385 0.389927 0.184645 F\n0.192542 0.802615 0.184645 F\n0.802615 0.192542 0.684645 F\n0.807458 0.610073 0.684645 F\n0.389927 0.197385 0.684645 F\n0.467066 0.879132 0.295462 F\n0.412066 0.532934 0.295462 F\n0.120868 0.587934 0.295462 F\n0.587934 0.120868 0.795462 F\n0.879132 0.467066 0.795462 F\n0.532934 0.412066 0.795462 F\n0.522268 0.112806 0.572009 F\n0.590538 0.477732 0.572009 F\n0.887194 0.409462 0.572009 F\n0.409462 0.887194 0.072009 F\n0.112806 0.522268 0.072009 F\n0.477732 0.590538 0.072009 F\n0.867469 0.406321 0.414535 F\n0.538852 0.132531 0.414535 F\n0.593679 0.461148 0.414535 F\n0.461148 0.593679 0.914535 F\n0.406321 0.867469 0.914535 F\n0.132531 0.538852 0.914535 F\n0.244211 0.797111 0.574423 F\n0.552900 0.755789 0.574423 F\n0.202889 0.447100 0.574423 F\n0.447100 0.202889 0.074423 F\n0.797111 0.244211 0.074423 F\n0.755789 0.552900 0.074423 F\n0.785347 0.926099 0.301580 F\n0.140752 0.214653 0.301580 F\n0.073901 0.859248 0.301580 F\n0.859248 0.073901 0.801580 F\n0.926099 0.785347 0.801580 F\n0.214653 0.140752 0.801580 F\n0.128579 0.200496 0.459952 F\n0.071918 0.871421 0.459952 F\n0.799504 0.928082 0.459952 F\n0.928082 0.799504 0.959952 F\n0.200496 0.128579 0.959952 F\n0.871421 0.071918 0.959952 F\n",
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"elements": [
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"volume": 1353.8875809150388,
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"updated_at": "2021-11-28T01:36:43.227000Z",
"spacegroup": 159
},
{
"id": "mp-1214969",
"created_at": "2022-09-04T14:39:48.170375Z",
"structure_string": "Ba8 Ho4 V12 O44\n1.0\n0.000000 -7.765575 0.000000\n-12.122134 0.000000 2.834509\n0.016101 0.000000 -11.349444\nBa Ho V O\n8 4 12 44\ndirect\n0.274699 0.771985 0.942869 Ba\n0.725301 0.228015 0.057131 Ba\n0.774699 0.228015 0.557131 Ba\n0.225301 0.771985 0.442869 Ba\n0.747642 0.554469 0.889451 Ba\n0.252358 0.445531 0.110549 Ba\n0.247642 0.445531 0.610549 Ba\n0.752358 0.554469 0.389451 Ba\n0.499836 0.997615 0.719409 Ho\n0.500164 0.002385 0.280591 Ho\n0.999836 0.002385 0.780591 Ho\n0.000164 0.997615 0.219409 Ho\n0.755473 0.907318 0.976724 V\n0.244527 0.092682 0.023276 V\n0.255473 0.092682 0.523276 V\n0.744527 0.907318 0.476724 V\n0.518997 0.685515 0.673449 V\n0.481003 0.314485 0.326551 V\n0.018997 0.314485 0.826551 V\n0.981003 0.685515 0.173449 V\n0.981516 0.689251 0.672039 V\n0.018484 0.310749 0.327961 V\n0.481516 0.310749 0.827961 V\n0.518484 0.689251 0.172039 V\n0.446022 0.820856 0.717295 O\n0.553978 0.179144 0.282705 O\n0.946022 0.179144 0.782705 O\n0.053978 0.820856 0.217295 O\n0.549228 0.174518 0.804442 O\n0.450772 0.825482 0.195558 O\n0.049228 0.825482 0.695558 O\n0.950772 0.174518 0.304442 O\n0.750470 0.665599 0.667252 O\n0.249530 0.334401 0.332748 O\n0.250470 0.334401 0.832748 O\n0.749530 0.665599 0.167252 O\n0.944381 0.374670 0.966603 O\n0.055619 0.625330 0.033397 O\n0.444381 0.625330 0.533397 O\n0.555619 0.374670 0.466603 O\n0.939641 0.390023 0.730641 O\n0.060359 0.609977 0.269359 O\n0.439641 0.609977 0.769359 O\n0.560359 0.390023 0.230641 O\n0.783692 0.987535 0.626326 O\n0.216308 0.012465 0.373674 O\n0.283692 0.012465 0.873674 O\n0.716308 0.987535 0.126326 O\n0.973811 0.884075 0.974704 O\n0.026189 0.115925 0.025296 O\n0.473811 0.115925 0.525296 O\n0.526189 0.884075 0.474704 O\n0.642320 0.787040 0.946568 O\n0.357680 0.212960 0.053432 O\n0.142320 0.212960 0.553432 O\n0.857680 0.787040 0.446568 O\n0.720344 0.983844 0.863111 O\n0.279656 0.016156 0.136889 O\n0.220344 0.016156 0.636889 O\n0.779656 0.983844 0.363111 O\n0.558807 0.369496 0.717940 O\n0.441193 0.630504 0.282060 O\n0.058807 0.630504 0.782060 O\n0.941193 0.369496 0.217940 O\n0.563695 0.385477 0.961133 O\n0.436305 0.614523 0.038867 O\n0.063695 0.614523 0.538867 O\n0.936305 0.385477 0.461133 O\n",
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"formula_full": "Ba8 Ho4 V12 O44",
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"spacegroup": 14
},
{
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