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{
"id": "mp-935592",
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"structure_string": "Cr4 P6 O24\n1.0\n8.335713 0.000000 0.000000\n-4.161982 7.226642 0.000000\n-0.014385 -4.779673 7.221489\nCr P O\n4 6 24\ndirect\n0.773784 0.921251 0.434209 Cr\n0.707151 0.062998 0.077145 Cr\n0.292849 0.937002 0.922855 Cr\n0.226216 0.078749 0.565791 Cr\n0.028159 0.775837 0.252274 P\n0.259756 0.790148 0.746427 P\n0.740244 0.209852 0.253573 P\n0.971841 0.224163 0.747726 P\n0.529206 0.497559 0.752121 P\n0.470794 0.502441 0.247879 P\n0.440004 0.672522 0.233523 O\n0.646847 0.646393 0.595222 O\n0.234692 0.262124 0.286077 O\n0.056042 0.107219 0.705505 O\n0.353153 0.353607 0.404778 O\n0.765308 0.737876 0.713923 O\n0.943958 0.892781 0.294495 O\n0.213313 0.925701 0.074596 O\n0.688549 0.419353 0.414293 O\n0.109289 0.809713 0.723033 O\n0.863855 0.737342 0.061678 O\n0.281632 0.871493 0.222420 O\n0.379564 0.967788 0.765975 O\n0.956275 0.447193 0.923187 O\n0.311451 0.580647 0.585707 O\n0.598619 0.944498 0.575931 O\n0.401381 0.055502 0.424069 O\n0.559996 0.327478 0.766477 O\n0.043725 0.552807 0.076813 O\n0.620436 0.032212 0.234025 O\n0.718368 0.128507 0.777580 O\n0.136145 0.262658 0.938322 O\n0.890711 0.190287 0.276967 O\n0.786687 0.074299 0.925404 O\n",
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},
{
"id": "mp-1221070",
"created_at": "2022-09-04T14:39:06.405661Z",
"structure_string": "Rb4 Cr2 I4 Cl4\n1.0\n-9.222559 0.000000 0.000000\n0.000000 -13.628807 0.000000\n-4.611280 0.000000 8.299027\nRb Cr I Cl\n4 2 4 4\ndirect\n0.884143 0.500000 0.231715 Rb\n0.384143 0.000000 0.231715 Rb\n0.115857 0.500000 0.768285 Rb\n0.615857 0.000000 0.768285 Rb\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.595893 0.310689 0.000000 I\n0.404107 0.689311 0.000000 I\n0.904107 0.810689 0.000000 I\n0.095893 0.189311 0.000000 I\n0.744830 0.554887 0.000000 Cl\n0.255170 0.445113 0.000000 Cl\n0.755170 0.054887 0.000000 Cl\n0.244830 0.945113 0.000000 Cl\n",
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],
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"volume": 1043.1252574742507,
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"formula_full": "Rb4 Cr2 I4 Cl4",
"formula_reduced": "Rb2Cr(ICl)2",
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"energy": -54.59233548,
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},
{
"id": "mp-1227638",
"created_at": "2022-09-04T14:39:05.945291Z",
"structure_string": "Ba2 Ti4 Fe8 O22\n1.0\n5.178383 2.988569 0.000000\n-5.178383 2.988569 0.000000\n0.000000 0.059536 13.333892\nBa Ti Fe O\n2 4 8 22\ndirect\n0.666217 0.333783 0.750000 Ba\n0.333783 0.666217 0.250000 Ba\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.667121 0.332879 0.250000 Ti\n0.332879 0.667121 0.750000 Ti\n0.003369 0.001732 0.859163 Fe\n0.996631 0.998268 0.140837 Fe\n0.001732 0.003369 0.359163 Fe\n0.998268 0.996631 0.640837 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.661870 0.323810 0.411736 O\n0.338130 0.676190 0.588264 O\n0.323810 0.661870 0.911736 O\n0.676190 0.338130 0.088264 O\n0.348343 0.174409 0.919960 O\n0.834118 0.651328 0.920092 O\n0.834422 0.183020 0.920052 O\n0.651657 0.825591 0.080040 O\n0.165882 0.348672 0.079908 O\n0.165578 0.816980 0.079948 O\n0.651328 0.834118 0.420092 O\n0.174409 0.348343 0.419960 O\n0.183020 0.834422 0.420052 O\n0.348672 0.165882 0.579908 O\n0.825591 0.651657 0.580040 O\n0.816980 0.165578 0.579948 O\n0.689385 0.845017 0.751633 O\n0.154983 0.310615 0.748367 O\n0.154533 0.845467 0.750000 O\n0.310615 0.154983 0.248367 O\n0.845017 0.689385 0.251633 O\n0.845467 0.154533 0.250000 O\n",
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"volume": 412.70942257166604,
"volume_molar": 6.903872876958038,
"formula_full": "Ba2 Ti4 Fe8 O22",
"formula_reduced": "BaTi2Fe4O11",
"formula_anonymous": "AB2C4D11",
"energy": -300.2716961,
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"spacegroup": 15
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{
"id": "mp-1048748",
"created_at": "2022-09-04T14:39:05.946609Z",
"structure_string": "Sr4 Y2 W4 O14\n1.0\n-2.788640 2.927308 13.353008\n2.788640 -2.927308 13.353008\n2.788640 2.927308 -13.353008\nSr Y W O\n4 2 4 14\ndirect\n0.770036 0.710642 0.854015 Sr\n0.143373 0.289358 0.059394 Sr\n0.643373 0.583979 0.854015 Sr\n0.270036 0.416021 0.059394 Sr\n0.517696 0.500000 0.017696 Y\n0.017696 0.000000 0.017696 Y\n0.450218 0.928833 0.523125 W\n0.594292 0.071167 0.521385 W\n0.094292 0.572907 0.523125 W\n0.950218 0.427093 0.521385 W\n0.979275 0.545500 0.024775 O\n0.479275 0.454500 0.433775 O\n0.211277 0.197645 0.515368 O\n0.317723 0.802355 0.013631 O\n0.817723 0.804092 0.515368 O\n0.711277 0.195908 0.013631 O\n0.726941 0.691386 0.525545 O\n0.834159 0.308614 0.035555 O\n0.334159 0.298604 0.525545 O\n0.226941 0.701396 0.035555 O\n0.920882 0.386885 0.595779 O\n0.208894 0.613115 0.533997 O\n0.708894 0.174897 0.595779 O\n0.420882 0.825103 0.533997 O\n",
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},
{
"id": "mp-1206916",
"created_at": "2022-09-04T14:39:05.955421Z",
"structure_string": "Tl2 Fe1 S2\n1.0\n6.233084 0.000000 0.000000\n0.000000 6.233084 0.000000\n-3.116542 -3.116542 4.043655\nTl Fe S\n2 1 2\ndirect\n0.250000 0.750000 0.500000 Tl\n0.750000 0.250000 0.500000 Tl\n0.000000 0.000000 0.000000 Fe\n0.262908 0.262908 0.525817 S\n0.737092 0.737092 0.474183 S\n",
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{
"id": "mp-1245517",
"created_at": "2022-09-04T14:39:05.722067Z",
"structure_string": "Li16 Re16 N32\n1.0\n5.772134 0.000000 0.000000\n0.000000 10.510741 0.000000\n0.000000 0.000000 13.412448\nLi Re N\n16 16 32\ndirect\n0.104177 0.028301 0.424298 Li\n0.604177 0.471699 0.575702 Li\n0.895823 0.528301 0.075702 Li\n0.395823 0.971699 0.924298 Li\n0.895823 0.971699 0.575702 Li\n0.395823 0.528301 0.424298 Li\n0.104177 0.471699 0.924298 Li\n0.604177 0.028301 0.075702 Li\n0.282056 0.256907 0.309693 Li\n0.782056 0.243093 0.690307 Li\n0.717944 0.756907 0.190307 Li\n0.217944 0.743093 0.809693 Li\n0.717944 0.743093 0.690307 Li\n0.217944 0.756907 0.309693 Li\n0.282056 0.243093 0.809693 Li\n0.782056 0.256907 0.190307 Li\n0.606367 0.993989 0.317760 Re\n0.106367 0.506011 0.682240 Re\n0.393633 0.493989 0.182240 Re\n0.893633 0.006011 0.817760 Re\n0.393633 0.006011 0.682240 Re\n0.893633 0.493989 0.317760 Re\n0.606367 0.506011 0.817760 Re\n0.106367 0.993989 0.182240 Re\n0.804602 0.285168 0.422175 Re\n0.304602 0.214832 0.577825 Re\n0.195398 0.785168 0.077825 Re\n0.695398 0.714832 0.922175 Re\n0.195398 0.714832 0.577825 Re\n0.695398 0.785168 0.422175 Re\n0.804602 0.214832 0.922175 Re\n0.304602 0.285168 0.077825 Re\n0.084468 0.220968 0.457641 N\n0.584468 0.279032 0.542359 N\n0.915532 0.720968 0.042359 N\n0.415532 0.779032 0.957641 N\n0.915532 0.779032 0.542359 N\n0.415532 0.720968 0.457641 N\n0.084468 0.279032 0.957641 N\n0.584468 0.220968 0.042359 N\n0.736384 0.470434 0.439697 N\n0.236384 0.029566 0.560303 N\n0.263616 0.970434 0.060303 N\n0.763616 0.529566 0.939697 N\n0.263616 0.529566 0.560303 N\n0.763616 0.970434 0.439697 N\n0.736384 0.029566 0.939697 N\n0.236384 0.470434 0.060303 N\n0.638417 0.185183 0.335308 N\n0.138417 0.314817 0.664692 N\n0.361583 0.685183 0.164692 N\n0.861583 0.814817 0.835308 N\n0.361583 0.814817 0.664692 N\n0.861583 0.685183 0.335308 N\n0.638417 0.314817 0.835308 N\n0.138417 0.185183 0.164692 N\n0.712249 0.475834 0.200428 N\n0.212249 0.024166 0.799572 N\n0.287751 0.975834 0.299572 N\n0.787751 0.524166 0.700428 N\n0.287751 0.524166 0.799572 N\n0.787751 0.975834 0.200428 N\n0.712249 0.024166 0.700428 N\n0.212249 0.475834 0.299572 N\n",
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{
"id": "mp-1178155",
"created_at": "2022-09-04T14:39:05.981924Z",
"structure_string": "La6 Al2 O12\n1.0\n4.710255 -5.909863 0.000000\n4.710255 5.909863 0.000000\n0.000000 0.000000 5.644697\nLa Al O\n6 2 12\ndirect\n0.085133 0.300927 0.467804 La\n0.300927 0.085133 0.967804 La\n0.604965 0.395035 0.428814 La\n0.395035 0.604965 0.928814 La\n0.699073 0.914867 0.467804 La\n0.914867 0.699073 0.967804 La\n0.805331 0.194669 0.009104 Al\n0.194669 0.805331 0.509104 Al\n0.326846 0.353233 0.200845 O\n0.353233 0.326846 0.700845 O\n0.114089 0.592499 0.661218 O\n0.592499 0.114089 0.161218 O\n0.947356 0.052644 0.121595 O\n0.787088 0.212912 0.694702 O\n0.212912 0.787088 0.194702 O\n0.052644 0.947356 0.621595 O\n0.885911 0.407501 0.161218 O\n0.407501 0.885911 0.661218 O\n0.646767 0.673154 0.200845 O\n0.673154 0.646767 0.700845 O\n",
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{
"id": "mp-1246675",
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"structure_string": "Ba6 Os6 N10\n1.0\n5.900813 -0.233090 -0.275478\n-0.954017 8.166749 0.054341\n-2.338148 -3.237558 8.912254\nBa Os N\n6 6 10\ndirect\n0.771553 0.422757 0.603485 Ba\n0.228447 0.577243 0.396515 Ba\n0.632677 0.837736 0.902446 Ba\n0.367323 0.162264 0.097554 Ba\n0.710277 0.737790 0.251225 Ba\n0.289723 0.262210 0.748775 Ba\n0.894569 0.343485 0.987047 Os\n0.105431 0.656515 0.012953 Os\n0.622123 0.963586 0.623508 Os\n0.377877 0.036414 0.376492 Os\n0.037266 0.838137 0.690066 Os\n0.962734 0.161863 0.309934 Os\n0.724372 0.153814 0.806737 N\n0.275628 0.846186 0.193263 N\n0.707986 0.734626 0.539349 N\n0.292014 0.265374 0.460651 N\n0.758314 0.517503 0.898133 N\n0.241686 0.482497 0.101867 N\n0.292150 0.894070 0.625304 N\n0.707850 0.105930 0.374696 N\n0.081288 0.792199 0.869160 N\n0.918712 0.207801 0.130840 N\n",
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{
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}