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{
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"results": [
{
"id": "mp-1227411",
"created_at": "2022-09-04T14:42:10.566837Z",
"structure_string": "Ba2 Sr2 Ni2 W2 O12\n1.0\n-4.054829 -0.000001 -4.054836\n-0.000038 -4.054801 -4.054799\n-4.054745 -8.109591 4.054751\nBa Sr Ni W O\n2 2 2 2 12\ndirect\n0.125000 0.750000 0.375001 Ba\n0.625000 0.750002 0.874999 Ba\n0.374999 0.250001 0.125000 Sr\n0.875001 0.250000 0.625001 Sr\n0.250003 0.500004 0.749999 Ni\n0.749998 0.499996 0.250003 Ni\n0.500001 0.999998 0.500003 W\n0.999999 0.000003 0.999996 W\n0.138494 0.241005 0.379496 O\n0.638493 0.241004 0.879498 O\n0.620501 0.241004 0.379497 O\n0.120502 0.241006 0.879497 O\n0.620501 0.758999 0.379500 O\n0.120501 0.758997 0.879499 O\n0.879499 0.758994 0.120500 O\n0.379499 0.758995 0.620503 O\n0.879500 0.241002 0.120500 O\n0.379498 0.241003 0.620503 O\n0.361506 0.758995 0.120500 O\n0.861508 0.758993 0.620504 O\n",
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"O"
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"volume": 266.66530258752465,
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"formula_full": "Ba2 Sr2 Ni2 W2 O12",
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"updated_at": "2021-11-28T01:35:34.325000Z",
"spacegroup": 216
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{
"id": "mp-1229338",
"created_at": "2022-09-04T14:42:16.923932Z",
"structure_string": "Ba26 Ca4 Re18 Cl6 O90\n1.0\n0.000071 -0.000116 -7.888621\n-16.454496 9.499993 0.000283\n16.454359 9.499756 -0.000008\nBa Ca Re Cl O\n26 4 18 6 90\ndirect\n0.767350 0.088899 0.175646 Ba\n0.766453 0.751890 0.507482 Ba\n0.766770 0.419620 0.841060 Ba\n0.767393 0.420072 0.577754 Ba\n0.766516 0.088929 0.914780 Ba\n0.766704 0.754771 0.247032 Ba\n0.767325 0.491006 0.246577 Ba\n0.766463 0.159183 0.577735 Ba\n0.766725 0.825606 0.911905 Ba\n0.267554 0.911800 0.825238 Ba\n0.267273 0.577774 0.158964 Ba\n0.267503 0.246459 0.491019 Ba\n0.267453 0.577891 0.420184 Ba\n0.267533 0.246762 0.754865 Ba\n0.267254 0.914523 0.088909 Ba\n0.267345 0.175673 0.088784 Ba\n0.267572 0.841419 0.419895 Ba\n0.267239 0.507714 0.752148 Ba\n0.514846 0.332917 0.001351 Ba\n0.514761 0.001758 0.333772 Ba\n0.514823 0.665308 0.664908 Ba\n0.510236 0.999978 0.666655 Ba\n0.510314 0.666679 0.000023 Ba\n0.514569 0.333342 0.333360 Ba\n0.010372 -0.000011 0.666675 Ba\n0.010202 0.666656 0.000007 Ba\n0.024100 0.333331 0.333346 Ca\n0.023628 0.332632 0.998849 Ca\n0.023567 0.999541 0.334012 Ca\n0.023565 0.667812 0.667132 Ca\n0.200351 0.131550 0.262493 Re\n0.205918 0.793572 0.594233 Re\n0.205853 0.460465 0.927924 Re\n0.200350 0.464163 0.535025 Re\n0.205843 0.133934 0.873013 Re\n0.205578 0.800780 0.206168 Re\n0.200290 0.404223 0.202496 Re\n0.205794 0.072399 0.532628 Re\n0.205565 0.738694 0.865887 Re\n0.718026 0.869207 0.741504 Re\n0.717993 0.535868 0.075233 Re\n0.723016 0.204617 0.408122 Re\n0.722841 0.536820 0.461943 Re\n0.718210 0.205514 0.797359 Re\n0.717950 0.872686 0.130804 Re\n0.722861 0.258470 0.129878 Re\n0.717943 0.925186 0.461068 Re\n0.718080 0.591398 0.793969 Re\n0.051317 0.999779 0.000132 Cl\n0.051302 0.666540 0.332963 Cl\n0.051292 0.333699 0.666899 Cl\n0.549009 0.999988 0.000500 Cl\n0.548987 0.666165 0.332822 Cl\n0.549015 0.333835 0.666647 Cl\n0.062754 0.704748 0.551298 O\n0.062518 0.371552 0.884469 O\n0.060757 0.041867 0.217753 O\n0.060719 0.509233 0.624821 O\n0.062723 0.179916 0.961947 O\n0.062406 0.846302 0.295170 O\n0.062445 0.782180 0.820378 O\n0.060728 0.448928 0.157436 O\n0.062668 0.115328 0.486719 O\n0.060141 0.177240 0.218340 O\n0.066067 0.838017 0.549017 O\n0.066092 0.504973 0.882649 O\n0.060143 0.448321 0.292197 O\n0.065997 0.117618 0.622297 O\n0.066072 0.783968 0.955601 O\n0.060166 0.374476 0.489439 O\n0.066079 0.044353 0.828668 O\n0.066051 0.711075 0.161734 O\n0.571796 0.291527 0.449535 O\n0.572326 0.957832 0.784872 O\n0.571985 0.624492 0.118401 O\n0.571882 0.491331 0.375188 O\n0.572210 0.160378 0.708806 O\n0.571983 0.827229 0.042176 O\n0.571861 0.217199 0.175311 O\n0.572250 0.881750 0.506282 O\n0.571986 0.548297 0.839458 O\n0.569715 0.823895 0.782984 O\n0.569193 0.490951 0.117472 O\n0.572341 0.159113 0.449504 O\n0.569253 0.549233 0.706870 O\n0.572371 0.217223 0.042961 O\n0.569613 0.883662 0.374229 O\n0.572396 0.623674 0.507567 O\n0.569511 0.292482 0.842798 O\n0.569248 0.959809 0.175716 O\n0.241995 0.767415 0.676015 O\n0.240530 0.434195 0.009790 O\n0.241659 0.105142 0.343310 O\n0.241691 0.571542 0.561544 O\n0.242002 0.241968 0.899264 O\n0.240449 0.909008 0.232505 O\n0.240447 0.656818 0.757671 O\n0.241662 0.323361 0.095131 O\n0.241919 0.990597 0.424675 O\n0.240169 0.239706 0.343487 O\n0.254108 0.899873 0.674689 O\n0.254212 0.566667 0.008381 O\n0.240132 0.323208 0.229553 O\n0.254051 0.991954 0.558479 O\n0.254114 0.658269 0.891586 O\n0.240170 0.437123 0.426980 O\n0.254093 0.108161 0.766814 O\n0.254113 0.775079 0.100047 O\n0.776118 0.233291 0.330431 O\n0.755427 0.892561 0.658492 O\n0.755255 0.559225 0.992295 O\n0.776118 0.430427 0.433403 O\n0.755337 0.099335 0.774103 O\n0.755276 0.766371 0.107429 O\n0.776132 0.336283 0.236218 O\n0.755378 0.008120 0.567378 O\n0.755267 0.674412 0.900322 O\n0.778442 0.762961 0.665348 O\n0.777577 0.429695 0.999210 O\n0.774994 0.098669 0.329934 O\n0.777617 0.667487 0.763855 O\n0.775025 0.336848 0.102086 O\n0.778391 0.001295 0.430950 O\n0.775043 0.564580 0.568071 O\n0.778381 0.235734 0.903700 O\n0.777618 0.902830 0.236969 O\n0.377940 0.099060 0.197055 O\n0.382356 0.759732 0.528145 O\n0.381827 0.426626 0.861767 O\n0.377960 0.431347 0.567607 O\n0.382334 0.101773 0.906947 O\n0.381725 0.768511 0.240066 O\n0.377927 0.469637 0.235346 O\n0.382235 0.138472 0.564855 O\n0.381761 0.804881 0.898177 O\n0.887255 0.240815 0.480854 O\n0.887545 0.906907 0.811344 O\n0.887730 0.573525 0.144735 O\n0.887245 0.573358 0.425882 O\n0.887363 0.237796 0.759774 O\n0.887767 0.904542 0.093143 O\n0.887238 0.185869 0.093296 O\n0.887486 0.855294 0.428877 O\n0.887759 0.521981 0.762175 O\n",
"nsites": 144,
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"elements": [
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"Re",
"Cl",
"O"
],
"chemical_system": "Ba-Ca-Cl-O-Re",
"density": 5.8815313734315176,
"density_atomic": 0.05838896281238231,
"volume": 2466.2195227325137,
"volume_molar": 10.313834104830011,
"formula_full": "Ba26 Ca4 Re18 Cl6 O90",
"formula_reduced": "Ba13Ca2Re9(ClO15)3",
"formula_anonymous": "A2B3C9D13E45",
"energy": -1138.8846972,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.481000Z",
"spacegroup": 143
},
{
"id": "mp-777232",
"created_at": "2022-09-04T14:42:15.158513Z",
"structure_string": "Li16 Fe8 B8 O32\n1.0\n4.909880 0.000000 0.000000\n0.000000 9.655389 0.000000\n0.000000 0.000000 13.151326\nLi Fe B O\n16 8 8 32\ndirect\n0.013855 0.003222 0.554024 Li\n0.531325 0.978665 0.942724 Li\n0.433869 0.215732 0.307066 Li\n0.907274 0.211465 0.201434 Li\n0.907274 0.288535 0.701434 Li\n0.433869 0.284268 0.807066 Li\n0.531325 0.521335 0.442724 Li\n0.013855 0.496778 0.054024 Li\n0.468675 0.478665 0.942724 Li\n0.986145 0.503222 0.554024 Li\n0.566131 0.715732 0.307066 Li\n0.092726 0.711465 0.201434 Li\n0.092726 0.788535 0.701434 Li\n0.566131 0.784268 0.807066 Li\n0.468675 0.021335 0.442724 Li\n0.986145 0.996778 0.054024 Li\n0.017541 0.027625 0.812931 Fe\n0.488807 0.219144 0.063318 Fe\n0.488807 0.280856 0.563318 Fe\n0.017541 0.472375 0.312931 Fe\n0.982459 0.527625 0.812931 Fe\n0.511193 0.719144 0.063318 Fe\n0.511193 0.780856 0.563318 Fe\n0.982459 0.972375 0.312931 Fe\n0.518933 0.027893 0.692122 B\n0.981255 0.220222 0.432157 B\n0.981255 0.279778 0.932157 B\n0.518933 0.472107 0.192122 B\n0.481067 0.527893 0.692122 B\n0.018745 0.720222 0.432157 B\n0.018745 0.779778 0.932157 B\n0.481067 0.972107 0.192122 B\n0.355901 0.017626 0.290495 O\n0.779299 0.010001 0.192032 O\n0.826627 0.090622 0.414497 O\n0.353566 0.043351 0.103131 O\n0.567784 0.181749 0.684665 O\n0.064816 0.220524 0.831204 O\n0.233230 0.177371 0.488454 O\n0.816995 0.174824 0.989828 O\n0.816995 0.325176 0.489828 O\n0.233230 0.322629 0.988454 O\n0.064816 0.279476 0.331204 O\n0.567784 0.318251 0.184665 O\n0.353566 0.456649 0.603131 O\n0.826627 0.409378 0.914497 O\n0.779299 0.489999 0.692032 O\n0.355901 0.482374 0.790495 O\n0.644099 0.517626 0.290495 O\n0.220701 0.510001 0.192032 O\n0.173373 0.590622 0.414497 O\n0.646434 0.543351 0.103131 O\n0.432216 0.681749 0.684665 O\n0.935184 0.720524 0.831204 O\n0.766770 0.677371 0.488454 O\n0.183005 0.674824 0.989828 O\n0.183005 0.825176 0.489828 O\n0.766770 0.822629 0.988454 O\n0.935184 0.779476 0.331204 O\n0.432216 0.818251 0.184665 O\n0.646434 0.956649 0.603131 O\n0.173373 0.909378 0.914497 O\n0.220701 0.989999 0.692032 O\n0.644099 0.982374 0.790495 O\n",
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"formula_full": "Li16 Fe8 B8 O32",
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"updated_at": "2021-11-28T01:35:40.974000Z",
"spacegroup": 29
},
{
"id": "mp-625937",
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"structure_string": "H28 N4 O24\n1.0\n14.916646 0.000000 0.000000\n0.000000 3.699704 0.000000\n0.000000 0.004730 9.663380\nH N O\n28 4 24\ndirect\n0.284100 0.014147 0.184376 H\n0.718709 0.507706 0.317408 H\n0.218709 0.492294 0.682592 H\n0.784100 0.985853 0.815624 H\n0.352254 0.359620 0.109865 H\n0.318549 0.322521 0.291690 H\n0.640722 0.849502 0.396122 H\n0.679984 0.800531 0.210720 H\n0.140722 0.150498 0.603878 H\n0.179984 0.199469 0.789280 H\n0.852254 0.640380 0.890135 H\n0.818549 0.677479 0.708310 H\n0.115894 0.453579 0.239837 H\n0.907060 0.978027 0.263139 H\n0.018978 0.508241 0.293842 H\n0.990314 0.961544 0.163332 H\n0.518978 0.491759 0.706158 H\n0.490314 0.038456 0.836668 H\n0.615894 0.546421 0.760163 H\n0.407060 0.021973 0.736861 H\n0.168637 0.822620 0.478708 H\n0.095716 0.129002 0.429421 H\n0.818266 0.310826 0.026798 H\n0.894411 0.598039 0.074755 H\n0.394411 0.401961 0.925245 H\n0.318266 0.689174 0.973202 H\n0.595716 0.870998 0.570579 H\n0.668637 0.177380 0.521292 H\n0.161529 0.906410 0.021675 N\n0.838523 0.384057 0.485404 N\n0.338523 0.615943 0.514596 N\n0.661529 0.093590 0.978325 N\n0.188610 0.775703 0.138204 O\n0.815862 0.259085 0.366037 O\n0.315862 0.740915 0.633963 O\n0.688610 0.224297 0.861796 O\n0.222072 0.967593 0.929562 O\n0.773822 0.463691 0.570049 O\n0.273822 0.536309 0.429951 O\n0.722072 0.032407 0.070438 O\n0.081784 0.973703 0.999103 O\n0.917364 0.428729 0.518677 O\n0.417364 0.571271 0.481323 O\n0.581784 0.026297 0.000897 O\n0.335556 0.176706 0.207263 O\n0.664710 0.653817 0.294259 O\n0.164710 0.346183 0.705741 O\n0.835556 0.823294 0.792737 O\n0.069468 0.334599 0.295898 O\n0.941463 0.814358 0.202519 O\n0.441463 0.185642 0.797481 O\n0.569468 0.665401 0.704102 O\n0.117998 0.973741 0.511005 O\n0.870607 0.452759 0.994010 O\n0.370607 0.547241 0.005990 O\n0.617998 0.026259 0.488995 O\n",
"nsites": 56,
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"formula_full": "H28 N4 O24",
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{
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{
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"structure_string": "V4 O4 F4\n1.0\n-0.000001 4.991853 -0.000002\n-0.965989 -0.000002 5.026254\n5.170290 -0.000001 -0.083179\nV O F\n4 4 4\ndirect\n0.967712 0.795672 0.694628 V\n0.532287 0.295671 0.694626 V\n0.467710 0.704340 0.305339 V\n0.032293 0.204341 0.305340 V\n0.745847 0.990878 0.456647 O\n0.754154 0.490879 0.456648 O\n0.245845 0.509109 0.543370 O\n0.254155 0.009109 0.543370 O\n0.188258 0.854316 0.053953 F\n0.311740 0.354319 0.053956 F\n0.688244 0.645682 0.946060 F\n0.811754 0.145684 0.946061 F\n",
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