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{
"id": "mp-774938",
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"structure_string": "Na14 Li6 V20 O60\n1.0\n8.029833 0.000000 0.000000\n-2.400356 10.838572 0.000000\n-3.863519 -2.043631 15.985665\nNa Li V O\n14 6 20 60\ndirect\n0.099647 0.150169 0.032747 Na\n0.276745 0.473217 0.092282 Na\n0.923421 0.326813 0.307595 Na\n0.323013 0.926957 0.107642 Na\n0.700454 0.549730 0.234039 Na\n0.876747 0.873258 0.292254 Na\n0.478220 0.273535 0.493475 Na\n0.522628 0.726573 0.507874 Na\n0.299464 0.950541 0.433633 Na\n0.121996 0.128775 0.707141 Na\n0.076300 0.671374 0.691651 Na\n0.676920 0.073539 0.892036 Na\n0.723092 0.526854 0.907780 Na\n0.500633 0.749324 0.832946 Na\n0.504385 0.245573 0.168143 Li\n0.104677 0.645672 0.368344 Li\n0.705743 0.047804 0.568672 Li\n0.897053 0.352826 0.632413 Li\n0.301455 0.444626 0.767015 Li\n0.904376 0.845570 0.968053 Li\n0.732538 0.011436 0.105251 V\n0.861506 0.388066 0.094751 V\n0.546603 0.703602 0.041295 V\n0.146733 0.103809 0.241263 V\n0.656232 0.099756 0.357956 V\n0.056377 0.699638 0.157754 V\n0.333845 0.411409 0.305967 V\n0.461631 0.788137 0.294847 V\n0.748585 0.501929 0.444276 V\n0.932554 0.811566 0.505278 V\n0.060056 0.190588 0.496168 V\n0.253244 0.498281 0.558393 V\n0.535815 0.212630 0.704691 V\n0.664319 0.584612 0.693546 V\n0.945230 0.304512 0.838816 V\n0.346793 0.904002 0.641156 V\n0.856385 0.898373 0.757425 V\n0.456059 0.299680 0.957571 V\n0.132733 0.611367 0.905092 V\n0.261479 0.987959 0.894714 V\n0.815969 0.015551 0.020758 O\n0.986659 0.546618 0.095680 O\n0.588695 0.101124 0.101046 O\n0.367687 0.301079 0.040355 O\n0.906916 0.060007 0.202127 O\n0.306857 0.659756 0.002123 O\n0.592000 0.592221 0.098825 O\n0.768791 0.371640 0.176114 O\n0.608031 0.853824 0.107078 O\n0.967674 0.700763 0.240499 O\n0.252304 0.107537 0.164229 O\n0.011685 0.303981 0.102323 O\n0.416205 0.415415 0.221206 O\n0.003645 0.806447 0.096541 O\n0.604027 0.206616 0.296670 O\n0.895917 0.142455 0.395293 O\n0.296354 0.741782 0.194393 O\n0.852874 0.504632 0.366672 O\n0.611700 0.704111 0.302300 O\n0.586809 0.946692 0.295797 O\n0.208225 0.253969 0.307010 O\n0.190029 0.501229 0.301652 O\n0.567035 0.101123 0.440469 O\n0.509121 0.457886 0.403136 O\n0.191968 0.992337 0.298821 O\n0.796998 0.394538 0.505626 O\n0.368589 0.771460 0.376097 O\n0.967040 0.181328 0.577772 O\n0.807384 0.654052 0.507141 O\n0.789445 0.901742 0.501246 O\n0.208174 0.104599 0.504675 O\n0.188119 0.347107 0.494644 O\n0.627098 0.221007 0.622581 O\n0.016015 0.815149 0.420822 O\n0.202444 0.605943 0.497489 O\n0.803389 0.005014 0.696157 O\n0.493710 0.541573 0.595126 O\n0.452206 0.907475 0.564136 O\n0.810562 0.497251 0.696809 O\n0.788552 0.744206 0.696020 O\n0.410150 0.054722 0.706015 O\n0.390723 0.301429 0.700309 O\n0.157568 0.494377 0.639029 O\n0.705274 0.259770 0.803143 O\n0.106914 0.859978 0.602037 O\n0.391532 0.792210 0.698810 O\n0.994563 0.193604 0.896197 O\n0.573372 0.569363 0.775537 O\n0.988590 0.700874 0.900909 O\n0.767900 0.900622 0.840176 O\n0.042492 0.309419 0.758623 O\n0.386555 0.146594 0.895763 O\n0.216377 0.615479 0.820678 O\n0.402662 0.406120 0.896064 O\n0.096278 0.941602 0.794328 O\n0.696180 0.341825 0.994405 O\n0.652228 0.707433 0.964224 O\n0.411714 0.904006 0.902331 O\n0.007877 0.453795 0.906040 O\n0.168471 0.971459 0.975976 O\n",
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"elements": [
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"volume": 1391.2631672777125,
"volume_molar": 8.378382627549811,
"formula_full": "Na14 Li6 V20 O60",
"formula_reduced": "Na7Li3V10O30",
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"energy": -746.96658931,
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"updated_at": "2021-11-28T01:38:29.505000Z",
"spacegroup": 1
},
{
"id": "mp-542553",
"created_at": "2022-09-04T14:43:08.714130Z",
"structure_string": "Cu6 As8 H36 C16 Br6 N4 O8\n1.0\n9.101670 6.092412 0.000000\n-9.101670 6.092412 0.000000\n0.000000 2.860913 10.913001\nCu As H C Br N O\n6 8 36 16 6 4 8\ndirect\n0.877907 0.122093 0.250000 Cu\n0.122093 0.877907 0.750000 Cu\n0.153283 0.457049 0.241702 Cu\n0.542951 0.846717 0.258298 Cu\n0.846717 0.542951 0.758298 Cu\n0.457049 0.153283 0.741702 Cu\n0.880138 0.253358 0.062222 As\n0.746642 0.119862 0.437778 As\n0.119862 0.746642 0.937778 As\n0.253358 0.880138 0.562222 As\n0.178493 0.483357 0.028198 As\n0.516643 0.821507 0.471802 As\n0.821507 0.516643 0.971802 As\n0.483357 0.178493 0.528198 As\n0.708424 0.123865 0.948138 H\n0.876135 0.291576 0.551862 H\n0.291576 0.876135 0.051862 H\n0.123865 0.708424 0.448138 H\n0.854796 0.252787 0.843379 H\n0.747213 0.145204 0.656621 H\n0.145204 0.747213 0.156621 H\n0.252787 0.854796 0.343379 H\n0.861141 0.097425 0.914495 H\n0.902575 0.138859 0.585505 H\n0.138859 0.902575 0.085505 H\n0.097425 0.861141 0.414495 H\n0.415276 0.497126 0.959117 H\n0.502874 0.584724 0.540883 H\n0.584724 0.502874 0.040883 H\n0.497126 0.415276 0.459117 H\n0.288758 0.337886 0.950154 H\n0.662114 0.711242 0.549846 H\n0.711242 0.662114 0.049846 H\n0.337886 0.288758 0.450154 H\n0.328224 0.485482 0.834545 H\n0.514518 0.671776 0.665455 H\n0.671776 0.514518 0.165455 H\n0.485482 0.328224 0.334545 H\n0.833505 0.607469 0.483188 H\n0.392531 0.166495 0.016812 H\n0.166495 0.392531 0.516812 H\n0.607469 0.833505 0.983188 H\n0.826469 0.655601 0.326236 H\n0.344399 0.173531 0.173764 H\n0.173531 0.344399 0.673764 H\n0.655601 0.826469 0.826236 H\n0.724399 0.486534 0.412273 H\n0.513466 0.275601 0.087727 H\n0.275601 0.513466 0.587727 H\n0.486534 0.724399 0.912273 H\n0.818934 0.172246 0.925845 C\n0.827754 0.181066 0.574155 C\n0.181066 0.827754 0.074155 C\n0.172246 0.818934 0.425845 C\n0.319211 0.447506 0.931880 C\n0.552494 0.680789 0.568120 C\n0.680789 0.552494 0.068120 C\n0.447506 0.319211 0.431880 C\n0.928376 0.530369 0.358153 C\n0.469631 0.071624 0.141847 C\n0.071624 0.469631 0.641847 C\n0.530369 0.928376 0.858153 C\n0.822535 0.572817 0.396772 C\n0.427183 0.177465 0.103228 C\n0.177465 0.427183 0.603228 C\n0.572817 0.822535 0.896772 C\n0.393218 0.606782 0.250000 Br\n0.606782 0.393218 0.750000 Br\n0.108630 0.211294 0.292008 Br\n0.788706 0.891370 0.207992 Br\n0.891370 0.788706 0.707992 Br\n0.211294 0.108630 0.792008 Br\n0.014820 0.496925 0.327305 N\n0.503075 0.985180 0.172695 N\n0.985180 0.503075 0.672695 N\n0.496925 0.014820 0.827305 N\n0.784741 0.357565 0.077248 O\n0.642435 0.215259 0.422752 O\n0.215259 0.642435 0.922752 O\n0.357565 0.784741 0.577248 O\n0.041028 0.373720 0.965361 O\n0.626280 0.958972 0.534639 O\n0.958972 0.626280 0.034639 O\n0.373720 0.041028 0.465361 O\n",
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"elements": [
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"C",
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],
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"density": 2.569202916478781,
"density_atomic": 0.06940563713249744,
"volume": 1210.2763330252483,
"volume_molar": 8.676731471398432,
"formula_full": "Cu6 As8 H36 C16 Br6 N4 O8",
"formula_reduced": "Cu3As4H18C8Br3(NO2)2",
"formula_anonymous": "A2B3C3D4E4F8G18",
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"spacegroup": 15
},
{
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"created_at": "2022-09-04T14:40:53.601825Z",
"structure_string": "P16 S12\n1.0\n7.178191 0.000000 0.000000\n0.000000 10.979536 0.000000\n0.000000 0.000000 11.999681\nP S\n16 12\ndirect\n0.745824 0.852834 0.928653 P\n0.245824 0.147166 0.571347 P\n0.254176 0.352834 0.071347 P\n0.754176 0.647166 0.428653 P\n0.842083 0.250000 0.663552 P\n0.342083 0.750000 0.836448 P\n0.157917 0.750000 0.336448 P\n0.657917 0.250000 0.163552 P\n0.098198 0.250000 0.434778 P\n0.598198 0.750000 0.065222 P\n0.901802 0.750000 0.565222 P\n0.401802 0.250000 0.934778 P\n0.254176 0.147166 0.071347 P\n0.754176 0.852834 0.428653 P\n0.245824 0.352834 0.571347 P\n0.745824 0.647166 0.928653 P\n0.969454 0.897165 0.317017 S\n0.469454 0.397165 0.182983 S\n0.030546 0.102835 0.682983 S\n0.530546 0.897165 0.817017 S\n0.469454 0.102835 0.182983 S\n0.969454 0.602835 0.317017 S\n0.530546 0.602835 0.817017 S\n0.030546 0.397165 0.682983 S\n0.681170 0.250000 0.987426 S\n0.181170 0.750000 0.512574 S\n0.318830 0.750000 0.012574 S\n0.818830 0.250000 0.487426 S\n",
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{
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"structure_string": "Mg14 Co1 Ni1 O16\n1.0\n8.522195 0.000000 0.000000\n0.000000 8.517434 0.000000\n0.000000 0.000000 4.236188\nMg Co Ni O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.251288 0.500000 Mg\n0.000000 0.748712 0.500000 Mg\n0.500000 0.250226 0.500000 Mg\n0.500000 0.749774 0.500000 Mg\n0.250358 0.000000 0.500000 Mg\n0.249038 0.500000 0.500000 Mg\n0.749642 0.000000 0.500000 Mg\n0.750962 0.500000 0.500000 Mg\n0.248678 0.249769 0.000000 Mg\n0.248678 0.750231 0.000000 Mg\n0.751322 0.249769 0.000000 Mg\n0.751322 0.750231 0.000000 Mg\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Ni\n0.252895 0.000000 0.000000 O\n0.250719 0.500000 0.000000 O\n0.747105 0.000000 0.000000 O\n0.749281 0.500000 0.000000 O\n0.248788 0.249603 0.500000 O\n0.248788 0.750397 0.500000 O\n0.751212 0.249603 0.500000 O\n0.751212 0.750397 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.252655 0.000000 O\n0.000000 0.747345 0.000000 O\n0.500000 0.250329 0.000000 O\n0.500000 0.749671 0.000000 O\n",
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{
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{
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}