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{
"id": "mp-1432347",
"created_at": "2022-09-04T14:45:24.302723Z",
"structure_string": "Y1 Cu1 O3\n1.0\n3.782154 0.000000 0.000000\n0.000000 3.782154 0.000000\n0.000000 0.000000 3.782154\nY Cu O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Hf1 Sc1 Co2\n1.0\n0.000000 3.145187 3.145187\n3.145187 0.000000 3.145187\n3.145187 3.145187 0.000000\nHf Sc Co\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Sc\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n",
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"spacegroup": 225
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{
"id": "mp-542567",
"created_at": "2022-09-04T14:45:24.279399Z",
"structure_string": "Rb4 Cd6 H12 S6 O32\n1.0\n4.159369 -9.470288 0.000000\n4.159369 9.470288 0.000000\n0.000000 0.000000 10.376683\nRb Cd H S O\n4 6 12 6 32\ndirect\n0.768732 0.143576 0.219500 Rb\n0.231267 0.856424 0.719500 Rb\n0.856424 0.231267 0.719500 Rb\n0.143576 0.768733 0.219500 Rb\n0.557670 0.372245 0.162240 Cd\n0.442330 0.627755 0.662240 Cd\n0.627755 0.442330 0.662240 Cd\n0.372245 0.557670 0.162240 Cd\n0.182471 0.182471 0.451255 Cd\n0.817529 0.817529 0.951255 Cd\n0.547864 0.547864 0.467601 H\n0.452136 0.452136 0.967601 H\n0.427349 0.427349 0.332788 H\n0.572651 0.572651 0.832788 H\n0.431779 0.079251 0.000536 H\n0.568221 0.920749 0.500536 H\n0.920749 0.568221 0.500536 H\n0.079251 0.431779 0.000536 H\n0.290853 0.096173 0.997090 H\n0.709147 0.903827 0.497090 H\n0.903827 0.709147 0.497090 H\n0.096173 0.290853 0.997090 H\n0.879194 0.521971 0.941772 S\n0.120806 0.478029 0.441772 S\n0.478029 0.120806 0.441772 S\n0.521971 0.879194 0.941772 S\n0.195139 0.195139 0.783770 S\n0.804861 0.804861 0.283770 S\n0.800509 0.438464 0.071211 O\n0.199491 0.561536 0.571211 O\n0.561536 0.199491 0.571211 O\n0.438464 0.800509 0.071211 O\n0.954261 0.707194 0.943890 O\n0.045739 0.292806 0.443890 O\n0.292806 0.045739 0.443890 O\n0.707194 0.954261 0.943890 O\n0.744580 0.417385 0.839144 O\n0.255420 0.582615 0.339144 O\n0.582615 0.255420 0.339144 O\n0.417385 0.744580 0.839144 O\n0.025479 0.529129 0.917059 O\n0.974521 0.470871 0.417059 O\n0.470871 0.974521 0.417059 O\n0.529129 0.025479 0.917059 O\n0.091656 0.091656 0.666654 O\n0.908344 0.908344 0.166654 O\n0.092040 0.092040 0.903237 O\n0.907960 0.907960 0.403237 O\n0.362357 0.232906 0.788664 O\n0.637643 0.767094 0.288664 O\n0.767094 0.637643 0.288664 O\n0.232906 0.362357 0.788664 O\n0.461713 0.461713 0.531569 O\n0.538287 0.538287 0.031569 O\n0.341063 0.341063 0.268859 O\n0.658937 0.658937 0.768859 O\n0.366539 0.098730 0.055910 O\n0.633461 0.901270 0.555910 O\n0.901270 0.633461 0.555910 O\n0.098730 0.366539 0.055910 O\n",
"nsites": 60,
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"elements": [
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"H",
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],
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"density": 3.5198096402604544,
"density_atomic": 0.07339594524328895,
"volume": 817.4838514732008,
"volume_molar": 8.205004704330914,
"formula_full": "Rb4 Cd6 H12 S6 O32",
"formula_reduced": "Rb2Cd3H6S3O16",
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"energy": -337.82197808,
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"spacegroup": 36
},
{
"id": "mp-1222046",
"created_at": "2022-09-04T14:45:24.302598Z",
"structure_string": "Mg1 Fe4 Cu1 O8\n1.0\n-4.212330 -0.024872 -4.354411\n4.180375 -4.180375 0.009199\n-4.237203 -4.237203 0.000000\nMg Fe Cu O\n1 4 1 8\ndirect\n0.500000 0.500000 0.500000 Mg\n0.275612 0.131411 0.112194 Fe\n0.724388 0.868589 0.887806 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Cu\n0.986181 0.731163 0.256909 O\n0.038768 0.286779 0.230616 O\n0.527473 0.252776 0.720824 O\n0.527473 0.252776 0.251704 O\n0.013819 0.268837 0.743091 O\n0.961232 0.713221 0.769384 O\n0.472527 0.747224 0.279176 O\n0.472527 0.747224 0.748296 O\n",
"nsites": 14,
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"elements": [
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"Fe",
"Cu",
"O"
],
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"density": 4.7330726190139,
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"volume": 154.09699425364403,
"volume_molar": 6.628527072059682,
"formula_full": "Mg1 Fe4 Cu1 O8",
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"formula_anonymous": "ABC4D8",
"energy": -103.3135915,
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"updated_at": "2021-11-28T01:36:56.629000Z",
"spacegroup": 12
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{
"id": "mp-1221433",
"created_at": "2022-09-04T14:45:24.309044Z",
"structure_string": "Mo1 Pt1\n1.0\n1.410737 -2.443469 0.000000\n1.410737 2.443469 0.000000\n0.000000 0.000000 4.527088\nMo Pt\n1 1\ndirect\n0.666667 0.333333 0.000000 Mo\n0.333333 0.666667 0.500000 Pt\n",
"nsites": 2,
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"elements": [
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"density": 15.483747493744733,
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"volume": 31.21057880293055,
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"formula_full": "Mo1 Pt1",
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"total_magnetization": 1.77e-05,
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"updated_at": "2021-11-28T01:37:03.336000Z",
"spacegroup": 187
},
{
"id": "mp-1216932",
"created_at": "2022-09-04T14:45:24.334387Z",
"structure_string": "Tl6 Si2 O7\n1.0\n4.721804 -8.178404 0.000000\n4.721804 8.178404 0.000000\n0.000000 0.000000 4.881208\nTl Si O\n6 2 7\ndirect\n0.291787 0.316616 0.742573 Tl\n0.683384 0.975172 0.742573 Tl\n0.024828 0.708213 0.742573 Tl\n0.425232 0.060265 0.205690 Tl\n0.939735 0.364967 0.205690 Tl\n0.635033 0.574768 0.205690 Tl\n0.000000 0.000000 0.233411 Si\n0.666667 0.333333 0.670415 Si\n0.863817 0.052959 0.232182 O\n0.947041 0.810858 0.232182 O\n0.189142 0.136183 0.232182 O\n0.785851 0.260843 0.770277 O\n0.739157 0.525008 0.770277 O\n0.474992 0.214149 0.770277 O\n0.666667 0.333333 0.329957 O\n",
"nsites": 15,
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"elements": [
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"Si",
"O"
],
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"density": 6.142192000677631,
"density_atomic": 0.03978848774414106,
"volume": 376.9934684740257,
"volume_molar": 15.135384885008033,
"formula_full": "Tl6 Si2 O7",
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"formula_anonymous": "A2B6C7",
"energy": -86.11536864,
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"updated_at": "2021-11-28T01:37:08.623000Z",
"spacegroup": 143
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{
"id": "mp-985554",
"created_at": "2022-09-04T14:45:24.396200Z",
"structure_string": "Ac6 Nd2\n1.0\n3.942543 -6.828684 0.000000\n3.942543 6.828684 0.000000\n0.000000 0.000000 6.351256\nAc Nd\n6 2\ndirect\n0.831754 0.168246 0.750000 Ac\n0.336491 0.168246 0.750000 Ac\n0.831754 0.663509 0.750000 Ac\n0.168246 0.831754 0.250000 Ac\n0.663509 0.831754 0.250000 Ac\n0.168246 0.336491 0.250000 Ac\n0.666667 0.333333 0.250000 Nd\n0.333333 0.666667 0.750000 Nd\n",
"nsites": 8,
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],
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"formula_full": "Ac6 Nd2",
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{
"id": "mp-1320203",
"created_at": "2022-09-04T14:45:24.407113Z",
"structure_string": "Li10 Co4 Ni6 O20\n1.0\n-1.012533 4.921373 -0.213509\n-6.709784 -2.935362 6.884670\n2.399284 2.396161 6.833218\nLi Co Ni O\n10 4 6 20\ndirect\n0.000377 0.001459 0.500445 Li\n0.500721 0.501085 0.001163 Li\n0.596033 0.099922 0.306835 Li\n0.097520 0.600087 0.806809 Li\n0.409909 0.903725 0.691944 Li\n0.910059 0.402712 0.191851 Li\n0.700230 0.198311 0.591160 Li\n0.200878 0.698518 0.089763 Li\n0.293303 0.796717 0.411312 Li\n0.793454 0.296773 0.911806 Li\n0.298882 0.296536 0.397809 Co\n0.797675 0.795691 0.897414 Co\n0.699423 0.704086 0.600012 Co\n0.200891 0.204077 0.100980 Co\n0.002759 0.501805 0.498164 Ni\n0.602118 0.600541 0.295115 Ni\n0.399617 0.399088 0.702190 Ni\n0.504314 0.001955 0.998403 Ni\n0.103101 0.100832 0.795414 Ni\n0.899127 0.898881 0.201704 Ni\n0.619888 0.395837 0.457592 O\n0.120469 0.895425 0.958165 O\n0.371759 0.605044 0.555635 O\n0.869732 0.104905 0.055334 O\n0.081166 0.306047 0.636497 O\n0.580934 0.805767 0.135705 O\n0.935785 0.698927 0.369434 O\n0.436476 0.199014 0.870128 O\n0.988621 0.209553 0.337776 O\n0.487308 0.709697 0.837568 O\n0.006703 0.789380 0.662442 O\n0.508626 0.290477 0.163230 O\n0.230442 0.008832 0.232078 O\n0.730635 0.509097 0.733204 O\n0.749108 0.984767 0.765892 O\n0.249044 0.484708 0.265851 O\n0.348662 0.117392 0.537396 O\n0.849205 0.617527 0.036937 O\n0.662868 0.883167 0.448460 O\n0.162176 0.381637 0.950381 O\n",
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"formula_full": "Li10 Co4 Ni6 O20",
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{
"id": "mp-1076483",
"created_at": "2022-09-04T14:45:24.407154Z",
"structure_string": "La16 Sm16 Co28 Cu4 O80\n1.0\n-0.001217 0.003139 10.822396\n11.518625 0.001340 -0.001398\n-5.756637 15.609153 -5.405480\nLa Sm Co Cu O\n16 16 28 4 80\ndirect\n0.307942 0.066132 0.609786 La\n0.309761 0.567698 0.612835 La\n0.806545 0.066264 0.610277 La\n0.807232 0.567593 0.613105 La\n0.196262 0.432926 0.386719 La\n0.190346 0.436333 0.891237 La\n0.694244 0.433021 0.386758 La\n0.690797 0.931111 0.385691 La\n0.058077 0.294382 0.610972 La\n0.055718 0.796439 0.612508 La\n0.558841 0.296072 0.612566 La\n0.443741 0.202906 0.385779 La\n0.447383 0.204890 0.890513 La\n0.945663 0.204083 0.385856 La\n0.944258 0.204464 0.889847 La\n0.945114 0.705114 0.386604 La\n0.297551 0.069249 0.108079 Sm\n0.299057 0.570467 0.111992 Sm\n0.797032 0.067440 0.106468 Sm\n0.802342 0.569050 0.109222 Sm\n0.196230 0.930012 0.388149 Sm\n0.190319 0.930910 0.893064 Sm\n0.695560 0.434772 0.892624 Sm\n0.689674 0.928172 0.889780 Sm\n0.052733 0.289418 0.109592 Sm\n0.049320 0.791181 0.110863 Sm\n0.551621 0.289774 0.109223 Sm\n0.549918 0.791506 0.107944 Sm\n0.554582 0.792173 0.609467 Sm\n0.443847 0.708559 0.389914 Sm\n0.444497 0.711393 0.892587 Sm\n0.940452 0.713466 0.893138 Sm\n0.004821 0.998833 0.497757 Co\n0.005116 0.500043 0.499470 Co\n0.504724 0.998729 0.499261 Co\n0.505530 0.501178 0.002383 Co\n0.504722 0.500247 0.498483 Co\n0.255764 0.252370 0.002401 Co\n0.255376 0.248675 0.498511 Co\n0.254503 0.751729 0.002423 Co\n0.255513 0.749316 0.499257 Co\n0.756050 0.250876 0.002016 Co\n0.754571 0.249908 0.498981 Co\n0.753546 0.749157 0.498697 Co\n0.106329 0.090877 0.249341 Co\n0.109982 0.092633 0.753027 Co\n0.108594 0.594719 0.249500 Co\n0.109184 0.598130 0.753978 Co\n0.605372 0.091244 0.247863 Co\n0.608751 0.092250 0.751894 Co\n0.602001 0.592315 0.245472 Co\n0.607415 0.596102 0.750982 Co\n0.355136 0.407256 0.246634 Co\n0.361821 0.409222 0.753589 Co\n0.352494 0.903275 0.246706 Co\n0.359281 0.904298 0.750143 Co\n0.854139 0.403762 0.244741 Co\n0.855841 0.409470 0.750747 Co\n0.858054 0.906653 0.248608 Co\n0.853998 0.903412 0.750044 Co\n0.001207 0.999880 0.002736 Cu\n0.002761 0.501789 0.002418 Cu\n0.502019 0.000501 0.002299 Cu\n0.752301 0.750291 0.001959 Cu\n0.119657 0.114501 0.478981 O\n0.120054 0.120399 0.987386 O\n0.119455 0.618389 0.481857 O\n0.113448 0.622689 0.984857 O\n0.617813 0.117253 0.481286 O\n0.618973 0.117455 0.985578 O\n0.614778 0.620720 0.479386 O\n0.617388 0.618971 0.978526 O\n0.135433 0.384258 0.022991 O\n0.137384 0.381665 0.517785 O\n0.133090 0.881574 0.019138 O\n0.137467 0.880943 0.515806 O\n0.638996 0.382899 0.023028 O\n0.637525 0.383630 0.518067 O\n0.632799 0.878379 0.016167 O\n0.634191 0.878351 0.518397 O\n0.364424 0.107305 0.477880 O\n0.364848 0.110215 0.983666 O\n0.370907 0.616258 0.479950 O\n0.369975 0.616967 0.983626 O\n0.868553 0.112345 0.481058 O\n0.863937 0.107722 0.982237 O\n0.868803 0.614058 0.481520 O\n0.866854 0.613054 0.985056 O\n0.387734 0.391785 0.025087 O\n0.387407 0.386616 0.518144 O\n0.385576 0.889410 0.019662 O\n0.388937 0.882253 0.516472 O\n0.885120 0.391550 0.019568 O\n0.887298 0.387153 0.518012 O\n0.880705 0.884077 0.016117 O\n0.886005 0.884448 0.515635 O\n0.113216 0.123851 0.150307 O\n0.091100 0.109580 0.642361 O\n0.113820 0.626991 0.150207 O\n0.090433 0.614004 0.642950 O\n0.613909 0.123789 0.149345 O\n0.589507 0.111388 0.641757 O\n0.602701 0.617775 0.140712 O\n0.586786 0.612993 0.639719 O\n0.445897 0.387770 0.356871 O\n0.461319 0.388158 0.860964 O\n0.446456 0.886723 0.357888 O\n0.465166 0.876493 0.851305 O\n0.946007 0.389027 0.356328 O\n0.951951 0.378222 0.852293 O\n0.957392 0.889563 0.357827 O\n0.964482 0.878522 0.851518 O\n0.353026 0.276646 0.141895 O\n0.341060 0.281982 0.642160 O\n0.352380 0.776841 0.140614 O\n0.347605 0.780928 0.639560 O\n0.852825 0.275024 0.139197 O\n0.836317 0.281811 0.640254 O\n0.861107 0.775218 0.148278 O\n0.836501 0.779267 0.638807 O\n0.197082 0.220540 0.359012 O\n0.201916 0.222975 0.861373 O\n0.205711 0.720911 0.359299 O\n0.213215 0.723863 0.861480 O\n0.696147 0.218806 0.358922 O\n0.699283 0.223887 0.860911 O\n0.696170 0.718355 0.356484 O\n0.715137 0.724236 0.851422 O\n0.414234 0.066394 0.243805 O\n0.419011 0.070367 0.750714 O\n0.414528 0.575261 0.249704 O\n0.421058 0.575661 0.756194 O\n0.914086 0.069369 0.243005 O\n0.918944 0.067536 0.749790 O\n0.916365 0.567813 0.244270 O\n0.922307 0.576069 0.756941 O\n0.164350 0.425959 0.243799 O\n0.171478 0.432220 0.751140 O\n0.164981 0.924875 0.249727 O\n0.173829 0.930171 0.756855 O\n0.663756 0.426859 0.243659 O\n0.667905 0.432006 0.755715 O\n0.664924 0.923751 0.243902 O\n0.665513 0.926149 0.750355 O\n",
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"elements": [
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],
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"density": 6.66613644844912,
"density_atomic": 0.0739940573203274,
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"volume_molar": 8.138681642945423,
"formula_full": "La16 Sm16 Co28 Cu4 O80",
"formula_reduced": "La4Sm4Co7CuO20",
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"updated_at": "2021-11-28T01:37:00.982000Z",
"spacegroup": 1
},
{
"id": "mp-669375",
"created_at": "2022-09-04T14:45:24.421367Z",
"structure_string": "Gd6 B4 O12 F6\n1.0\n6.236728 0.000000 0.000000\n-3.118364 6.380165 -0.788550\n0.000000 0.024661 8.364467\nGd B O F\n6 4 12 6\ndirect\n0.786222 0.356049 0.179835 Gd\n0.213778 0.643951 0.820165 Gd\n0.103674 0.000000 0.250000 Gd\n0.896326 0.000000 0.750000 Gd\n0.430172 0.643951 0.320165 Gd\n0.569828 0.356049 0.679835 Gd\n0.271683 0.361524 0.021405 B\n0.728317 0.638476 0.978595 B\n0.089841 0.361524 0.521405 B\n0.910159 0.638476 0.478595 B\n0.684451 0.478113 0.425081 O\n0.948734 0.700970 0.643178 O\n0.206339 0.521887 0.074919 O\n0.082126 0.701168 0.366135 O\n0.247764 0.299030 0.856822 O\n0.380958 0.298832 0.133865 O\n0.619042 0.701168 0.866135 O\n0.793661 0.478113 0.925081 O\n0.315549 0.521887 0.574919 O\n0.917874 0.298832 0.633865 O\n0.752236 0.700970 0.143178 O\n0.051266 0.299030 0.356822 O\n0.127056 0.895219 0.958579 F\n0.872944 0.104781 0.041421 F\n0.768163 0.895219 0.458579 F\n0.478240 0.000000 0.250000 F\n0.231837 0.104781 0.541421 F\n0.521760 0.000000 0.750000 F\n",
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"formula_full": "Gd6 B4 O12 F6",
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{
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"structure_string": "Ba2 Eu1 Cr1 O6\n1.0\n-0.000000 -4.194459 -4.194459\n4.194459 0.000000 -4.194459\n4.194459 -4.194459 -0.000000\nBa Eu Cr O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Eu\n0.000000 -0.000000 -0.000000 Cr\n0.772871 0.227129 0.227129 O\n0.227129 0.772871 0.772871 O\n0.772871 0.227129 0.772871 O\n0.227129 0.772871 0.227129 O\n0.772871 0.772871 0.227129 O\n0.227129 0.227129 0.772871 O\n",
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{
"id": "mp-1093952",
"created_at": "2022-09-04T14:45:27.498713Z",
"structure_string": "Ti2 Ni1 Os1\n1.0\n-4.495204 5.418182 7.651234\n4.495204 -5.418182 7.651234\n4.495204 5.418182 -7.651234\nTi Ni Os\n2 1 1\ndirect\n0.000000 0.254741 0.254741 Ti\n0.000000 0.745259 0.745259 Ti\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Os\n",
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]
}