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{
"id": "mp-1183329",
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"structure_string": "Ba2 In1 Hg1\n1.0\n0.000000 4.262875 4.262875\n4.262875 0.000000 4.262875\n4.262875 4.262875 0.000000\nBa In Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Hg\n",
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{
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"structure_string": "Si2 Ni4 P8 O28\n1.0\n2.487139 8.530751 0.000000\n-2.487139 8.530751 0.000000\n0.000000 2.901083 11.994326\nSi Ni P O\n2 4 8 28\ndirect\n0.659344 0.340656 0.750000 Si\n0.340656 0.659344 0.250000 Si\n0.897703 0.597391 0.371004 Ni\n0.402609 0.102297 0.128996 Ni\n0.597391 0.897703 0.871004 Ni\n0.102297 0.402609 0.628996 Ni\n0.994293 0.258856 0.863543 P\n0.198003 0.529467 0.916124 P\n0.005707 0.741144 0.136457 P\n0.470533 0.801997 0.583876 P\n0.258856 0.994293 0.363543 P\n0.529467 0.198003 0.416124 P\n0.741144 0.005707 0.636457 P\n0.801997 0.470533 0.083876 P\n0.805639 0.103189 0.677735 O\n0.623146 0.186963 0.518492 O\n0.103189 0.805639 0.177735 O\n0.698354 0.013501 0.120501 O\n0.301646 0.986499 0.879499 O\n0.467972 0.404632 0.332339 O\n0.194361 0.896811 0.322265 O\n0.497776 0.890839 0.292937 O\n0.404632 0.467972 0.832339 O\n0.890839 0.497776 0.792937 O\n0.813037 0.376854 0.981508 O\n0.917808 0.772161 0.868151 O\n0.772161 0.917808 0.368151 O\n0.013501 0.698354 0.620501 O\n0.260987 0.329789 0.455585 O\n0.227839 0.082192 0.631849 O\n0.986499 0.301646 0.379499 O\n0.329789 0.260987 0.955585 O\n0.376854 0.813037 0.481508 O\n0.082192 0.227839 0.131849 O\n0.109161 0.502224 0.207063 O\n0.739013 0.670211 0.544415 O\n0.502224 0.109161 0.707063 O\n0.595368 0.532028 0.167661 O\n0.896811 0.194361 0.822265 O\n0.186963 0.623146 0.018492 O\n0.532028 0.595368 0.667661 O\n0.670211 0.739013 0.044415 O\n",
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"formula_full": "Si2 Ni4 P8 O28",
"formula_reduced": "SiNi2(P2O7)2",
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"updated_at": "2021-11-28T01:38:28.100000Z",
"spacegroup": 15
},
{
"id": "mp-1214387",
"created_at": "2022-09-04T14:47:58.900643Z",
"structure_string": "Ba2 P4 O10\n1.0\n0.000000 3.534078 11.214195\n3.424095 0.000000 11.214195\n3.424095 3.534078 0.000000\nBa P O\n2 4 10\ndirect\n0.413120 0.586880 0.413120 Ba\n0.663120 0.836880 0.663120 Ba\n0.069672 0.299518 0.198823 P\n0.198823 0.431988 0.069672 P\n0.950482 0.180328 0.818012 P\n0.818012 0.051177 0.950482 P\n0.011799 0.988201 0.011799 O\n0.261799 0.238201 0.261799 O\n0.641924 0.485184 0.875144 O\n0.875144 0.997748 0.641924 O\n0.764816 0.608076 0.252252 O\n0.252252 0.374856 0.764816 O\n0.154297 0.209618 0.899222 O\n0.899222 0.736863 0.154297 O\n0.040382 0.095703 0.513137 O\n0.513137 0.350778 0.040382 O\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Ba-O-P",
"density": 3.4173205077260485,
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"volume": 271.40636925478316,
"volume_molar": 10.215295992580254,
"formula_full": "Ba2 P4 O10",
"formula_reduced": "BaP2O5",
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"spacegroup": 43
},
{
"id": "mp-1186668",
"created_at": "2022-09-04T14:48:00.887062Z",
"structure_string": "Pm2 Tm6\n1.0\n3.593993 -6.224978 0.000000\n3.593993 6.224978 0.000000\n0.000000 0.000000 5.657385\nPm Tm\n2 6\ndirect\n0.666667 0.333333 0.250000 Pm\n0.333333 0.666667 0.750000 Pm\n0.835290 0.164710 0.750000 Tm\n0.329421 0.164710 0.750000 Tm\n0.835290 0.670579 0.750000 Tm\n0.164710 0.835290 0.250000 Tm\n0.670579 0.835290 0.250000 Tm\n0.164710 0.329421 0.250000 Tm\n",
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"volume": 253.14000136490537,
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"formula_full": "Pm2 Tm6",
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"spacegroup": 194
},
{
"id": "mp-973689",
"created_at": "2022-09-04T14:48:06.403733Z",
"structure_string": "Ho6 Lu2\n1.0\n3.579480 -6.199841 0.000000\n3.579480 6.199841 0.000000\n0.000000 0.000000 5.568795\nHo Lu\n6 2\ndirect\n0.167057 0.334114 0.250000 Ho\n0.832943 0.167057 0.750000 Ho\n0.334114 0.167057 0.750000 Ho\n0.832943 0.665886 0.750000 Ho\n0.167057 0.832943 0.250000 Ho\n0.665886 0.832943 0.250000 Ho\n0.666667 0.333333 0.250000 Lu\n0.333333 0.666667 0.750000 Lu\n",
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"density": 8.99922807230939,
"density_atomic": 0.032366688528207475,
"volume": 247.16770123171617,
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"formula_full": "Ho6 Lu2",
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{
"id": "mp-27087",
"created_at": "2022-09-04T14:48:07.397916Z",
"structure_string": "Li14 V8 P18 O64\n1.0\n13.912076 0.000000 0.000000\n0.000000 13.912076 0.000000\n0.000000 0.000000 6.418395\nLi V P O\n14 8 18 64\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.635795 Li\n0.500000 0.000000 0.135795 Li\n0.743076 0.107481 0.310606 Li\n0.607481 0.243076 0.810606 Li\n0.107481 0.256924 0.689394 Li\n0.243076 0.392519 0.189394 Li\n0.000000 0.500000 0.864205 Li\n0.000000 0.500000 0.364205 Li\n0.500000 0.500000 0.000000 Li\n0.756924 0.607481 0.189394 Li\n0.892519 0.743076 0.689394 Li\n0.392519 0.756924 0.810606 Li\n0.256924 0.892519 0.310606 Li\n0.195596 0.121451 0.121766 V\n0.878549 0.195596 0.878234 V\n0.378549 0.304404 0.621766 V\n0.695596 0.378549 0.378234 V\n0.304404 0.621451 0.378234 V\n0.621451 0.695596 0.621766 V\n0.121451 0.804404 0.878234 V\n0.804404 0.878549 0.121766 V\n0.000000 0.000000 0.000000 P\n0.692073 0.059042 0.883958 P\n0.247089 0.107945 0.633430 P\n0.559042 0.192073 0.383958 P\n0.892055 0.247089 0.366570 P\n0.392055 0.252911 0.133430 P\n0.059042 0.307927 0.116042 P\n0.747089 0.392055 0.866570 P\n0.192073 0.440958 0.616042 P\n0.500000 0.500000 0.500000 P\n0.807927 0.559042 0.616042 P\n0.252911 0.607945 0.866570 P\n0.940958 0.692073 0.116042 P\n0.607945 0.747089 0.133430 P\n0.107945 0.752911 0.366570 P\n0.440958 0.807927 0.383958 P\n0.752911 0.892055 0.633430 P\n0.307927 0.940958 0.883958 P\n0.727618 0.003876 0.672326 O\n0.742541 0.013446 0.073230 O\n0.063409 0.061680 0.148586 O\n0.938320 0.063409 0.851414 O\n0.583420 0.055933 0.888020 O\n0.555933 0.083420 0.388020 O\n0.188049 0.106977 0.434301 O\n0.180752 0.141372 0.811660 O\n0.336900 0.158884 0.122292 O\n0.341116 0.163100 0.622292 O\n0.730168 0.162151 0.849452 O\n0.858628 0.180752 0.188340 O\n0.893023 0.188049 0.565699 O\n0.503876 0.227618 0.172326 O\n0.662151 0.230168 0.349452 O\n0.513446 0.242541 0.573230 O\n0.013446 0.257459 0.926770 O\n0.162151 0.269832 0.150548 O\n0.003876 0.272382 0.327674 O\n0.393023 0.311951 0.934301 O\n0.358628 0.319248 0.311660 O\n0.230168 0.337849 0.650548 O\n0.841116 0.336900 0.877708 O\n0.836900 0.341116 0.377708 O\n0.680752 0.358628 0.688340 O\n0.688049 0.393023 0.065699 O\n0.055933 0.416580 0.111980 O\n0.083420 0.444067 0.611980 O\n0.438320 0.436591 0.648586 O\n0.563409 0.438320 0.351414 O\n0.242541 0.486554 0.426770 O\n0.227618 0.496124 0.827674 O\n0.772382 0.503876 0.827674 O\n0.757459 0.513446 0.426770 O\n0.436591 0.561680 0.351414 O\n0.561680 0.563409 0.648586 O\n0.916580 0.555933 0.611980 O\n0.944067 0.583420 0.111980 O\n0.311951 0.606977 0.065699 O\n0.319248 0.641372 0.688340 O\n0.163100 0.658884 0.377708 O\n0.158884 0.663100 0.877708 O\n0.769832 0.662151 0.650548 O\n0.641372 0.680752 0.311660 O\n0.606977 0.688049 0.934301 O\n0.996124 0.727618 0.327674 O\n0.837849 0.730168 0.150548 O\n0.986554 0.742541 0.926770 O\n0.486554 0.757459 0.573230 O\n0.337849 0.769832 0.349452 O\n0.496124 0.772382 0.172326 O\n0.106977 0.811951 0.565699 O\n0.141372 0.819248 0.188340 O\n0.269832 0.837849 0.849452 O\n0.658884 0.836900 0.622292 O\n0.663100 0.841116 0.122292 O\n0.819248 0.858628 0.811660 O\n0.811951 0.893023 0.434301 O\n0.444067 0.916580 0.388020 O\n0.416580 0.944067 0.888020 O\n0.061680 0.936591 0.851414 O\n0.936591 0.938320 0.148586 O\n0.257459 0.986554 0.073230 O\n0.272382 0.996124 0.672326 O\n",
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"formula_full": "Li14 V8 P18 O64",
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{
"id": "mp-1247639",
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"structure_string": "Sr4 Ca28 Ti12 Mn20 O92\n1.0\n10.955165 -0.003714 -0.037094\n-0.005060 15.464918 -0.016137\n-0.036422 -0.011323 10.835661\nSr Ca Ti Mn O\n4 28 12 20 92\ndirect\n0.007911 0.121282 0.504167 Sr\n0.499078 0.380037 0.995189 Sr\n0.242201 0.384649 0.254042 Sr\n0.249599 0.119616 0.264987 Sr\n0.012027 0.117412 0.995816 Ca\n0.020104 0.625915 0.498811 Ca\n0.013378 0.626487 0.994294 Ca\n0.530556 0.131812 0.507342 Ca\n0.538077 0.122488 0.972202 Ca\n0.526136 0.624645 0.497636 Ca\n0.526531 0.625790 0.994268 Ca\n0.482057 0.384426 0.508817 Ca\n0.488082 0.870371 0.996960 Ca\n0.484143 0.863982 0.513748 Ca\n0.965892 0.387649 0.998598 Ca\n0.974263 0.382227 0.505918 Ca\n0.972949 0.868666 0.002998 Ca\n0.968741 0.868503 0.505194 Ca\n0.226759 0.384749 0.734823 Ca\n0.229717 0.871211 0.247099 Ca\n0.230719 0.865571 0.748254 Ca\n0.732129 0.385521 0.245601 Ca\n0.724526 0.379734 0.745818 Ca\n0.730538 0.865761 0.247375 Ca\n0.725157 0.871180 0.744405 Ca\n0.279096 0.117427 0.738945 Ca\n0.276842 0.626849 0.261479 Ca\n0.272923 0.625612 0.751641 Ca\n0.771649 0.118223 0.251318 Ca\n0.766382 0.125622 0.753395 Ca\n0.763334 0.624917 0.251657 Ca\n0.771037 0.625522 0.755401 Ca\n0.994364 0.993879 0.247935 Ti\n0.988236 0.996267 0.757277 Ti\n0.997884 0.502647 0.250650 Ti\n0.250892 0.994873 0.994328 Ti\n0.233365 0.989996 0.513894 Ti\n0.249328 0.506296 0.004144 Ti\n0.255800 0.244714 0.963446 Ti\n0.246935 0.254970 0.505954 Ti\n0.250970 0.747680 0.002719 Ti\n0.985456 0.251475 0.266821 Ti\n0.988650 0.253181 0.750960 Ti\n0.998678 0.747854 0.251404 Ti\n0.999911 0.502037 0.749076 Mn\n0.508492 0.986916 0.242702 Mn\n0.503020 0.998330 0.748985 Mn\n0.501898 0.505824 0.251626 Mn\n0.500255 0.502730 0.747532 Mn\n0.251656 0.505396 0.501619 Mn\n0.748275 0.997153 0.998285 Mn\n0.743594 0.999473 0.499642 Mn\n0.748672 0.502862 0.999417 Mn\n0.750241 0.501674 0.502178 Mn\n0.252551 0.748188 0.500005 Mn\n0.751640 0.248904 0.000959 Mn\n0.746413 0.252079 0.502333 Mn\n0.748640 0.750475 0.999530 Mn\n0.749876 0.748088 0.501907 Mn\n0.000485 0.748825 0.750032 Mn\n0.518917 0.257240 0.264777 Mn\n0.504945 0.250813 0.744286 Mn\n0.500529 0.748666 0.252898 Mn\n0.501832 0.747571 0.751267 Mn\n0.103231 0.265243 0.597813 O\n0.108182 0.771059 0.105232 O\n0.106302 0.771900 0.603953 O\n0.592982 0.252988 0.107650 O\n0.602343 0.268665 0.593891 O\n0.605617 0.771816 0.106852 O\n0.607907 0.766689 0.607716 O\n0.397541 0.221687 0.374494 O\n0.403288 0.228773 0.898374 O\n0.396285 0.725522 0.396954 O\n0.394646 0.731542 0.894841 O\n0.892749 0.234320 0.397832 O\n0.901391 0.233778 0.898848 O\n0.894035 0.732239 0.395393 O\n0.897146 0.731891 0.895925 O\n0.144250 0.242460 0.344940 O\n0.149839 0.229452 0.838747 O\n0.146208 0.732156 0.354843 O\n0.145901 0.731259 0.854669 O\n0.655202 0.221451 0.355179 O\n0.651268 0.231120 0.855874 O\n0.646114 0.728616 0.354278 O\n0.645461 0.729087 0.855121 O\n0.350149 0.263281 0.642545 O\n0.356262 0.769495 0.144797 O\n0.355766 0.769024 0.645004 O\n0.865141 0.272238 0.141329 O\n0.853412 0.271137 0.647665 O\n0.856977 0.769568 0.143113 O\n0.857381 0.771972 0.646517 O\n0.360988 0.491843 0.139203 O\n0.355022 0.483843 0.643756 O\n0.356379 0.992401 0.155850 O\n0.357318 0.981448 0.641947 O\n0.857313 0.482684 0.142211 O\n0.856524 0.477537 0.646277 O\n0.853679 0.978846 0.143254 O\n0.855144 0.980375 0.644003 O\n0.141174 0.006863 0.362020 O\n0.146506 0.022752 0.859959 O\n0.145313 0.519714 0.356581 O\n0.146282 0.515974 0.853897 O\n0.626225 0.029476 0.358020 O\n0.648850 0.019828 0.849294 O\n0.647084 0.519905 0.355205 O\n0.643497 0.520069 0.855086 O\n0.394241 0.021703 0.895155 O\n0.395177 0.521453 0.393807 O\n0.390309 0.514658 0.890833 O\n0.883510 0.016370 0.387328 O\n0.894962 0.013864 0.897223 O\n0.895086 0.517169 0.395084 O\n0.897101 0.518110 0.896482 O\n0.105414 0.484787 0.103670 O\n0.103911 0.480605 0.606933 O\n0.107549 0.983479 0.105862 O\n0.103235 0.975910 0.610365 O\n0.613541 0.486644 0.110670 O\n0.606939 0.482634 0.604280 O\n0.604518 0.985626 0.094711 O\n0.599780 0.980177 0.599778 O\n0.008623 0.375504 0.276311 O\n0.012704 0.375608 0.785819 O\n0.007024 0.874308 0.284314 O\n0.012237 0.873784 0.789042 O\n0.497142 0.379424 0.280637 O\n0.507452 0.375315 0.771459 O\n0.507176 0.872007 0.298453 O\n0.508605 0.874434 0.784888 O\n0.495146 0.125191 0.716647 O\n0.492723 0.627356 0.209752 O\n0.489006 0.624772 0.712998 O\n0.998228 0.127746 0.216422 O\n0.987582 0.123489 0.725435 O\n0.990801 0.625955 0.213322 O\n0.987761 0.625109 0.710653 O\n0.227087 0.147586 0.053005 O\n0.252790 0.117384 0.517901 O\n0.237238 0.626024 0.037487 O\n0.235171 0.626937 0.540126 O\n0.749092 0.122608 0.036498 O\n0.746434 0.126513 0.540832 O\n0.744030 0.627194 0.036319 O\n0.743923 0.623877 0.539588 O\n0.264030 0.374733 0.475300 O\n0.250736 0.359710 0.007816 O\n0.271014 0.876116 0.459396 O\n0.263311 0.878273 0.966097 O\n0.757968 0.375653 0.460081 O\n0.749387 0.375768 0.966350 O\n0.754209 0.874076 0.462672 O\n0.756101 0.874280 0.960348 O\n",
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"formula_full": "Sr4 Ca28 Ti12 Mn20 O92",
"formula_reduced": "SrCa7Ti3Mn5O23",
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"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:48:04.454595Z",
"structure_string": "Mn10 C4\n1.0\n2.237235 5.812146 0.000000\n-2.237235 5.812146 0.000000\n0.000000 0.645248 4.955602\nMn C\n10 4\ndirect\n0.626098 0.806733 0.693460 Mn\n0.193267 0.373902 0.806540 Mn\n0.373902 0.193267 0.306540 Mn\n0.806733 0.626098 0.193460 Mn\n0.430608 0.569392 0.750000 Mn\n0.569392 0.430608 0.250000 Mn\n0.189139 0.011772 0.080774 Mn\n0.988228 0.810861 0.419226 Mn\n0.810861 0.988228 0.919226 Mn\n0.011772 0.189139 0.580774 Mn\n0.430164 0.796316 0.421384 C\n0.203684 0.569836 0.078616 C\n0.569836 0.203684 0.578616 C\n0.796316 0.430164 0.921384 C\n",
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{
"id": "mp-866082",
"created_at": "2022-09-04T14:48:09.162970Z",
"structure_string": "Mg1 Sc2 Tc1\n1.0\n0.000000 3.368464 3.368464\n3.368464 0.000000 3.368464\n3.368464 3.368464 0.000000\nMg Sc Tc\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.000000 0.000000 0.000000 Tc\n",
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{
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"structure_string": "Ba1 La2 Co3 O9\n1.0\n2.761046 -4.782272 0.000000\n2.761046 4.782272 0.000000\n0.000000 0.000000 6.701020\nBa La Co O\n1 2 3 9\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.334806 La\n0.333333 0.666667 0.665194 La\n0.000000 0.000000 0.500000 Co\n0.666667 0.333333 0.835258 Co\n0.333333 0.666667 0.164742 Co\n0.656500 0.828250 0.345612 O\n0.343500 0.171750 0.654388 O\n0.000000 0.500000 0.000000 O\n0.828250 0.656500 0.654388 O\n0.500000 0.000000 0.000000 O\n0.171750 0.343500 0.345612 O\n0.828250 0.171750 0.654388 O\n0.500000 0.500000 0.000000 O\n0.171750 0.828250 0.345612 O\n",
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],
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"volume": 176.96151419413286,
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"formula_full": "Ba1 La2 Co3 O9",
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{
"id": "mp-1106269",
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"structure_string": "Dy4 Sn10 Rh6\n1.0\n2.199006 -13.275016 0.000000\n2.199006 13.275016 0.000000\n0.000000 0.000000 7.334535\nDy Sn Rh\n4 10 6\ndirect\n0.172948 0.827052 0.755298 Dy\n0.827052 0.172948 0.255298 Dy\n0.475926 0.524074 0.736687 Dy\n0.524074 0.475926 0.236687 Dy\n0.880544 0.119456 0.730575 Sn\n0.119456 0.880544 0.230575 Sn\n0.704640 0.295360 0.050075 Sn\n0.295360 0.704640 0.550075 Sn\n0.596319 0.403681 0.614501 Sn\n0.403681 0.596319 0.114501 Sn\n0.952305 0.047695 0.397334 Sn\n0.047695 0.952305 0.897334 Sn\n0.290618 0.709382 0.977313 Sn\n0.709382 0.290618 0.477313 Sn\n0.050162 0.949838 0.518898 Rh\n0.949838 0.050162 0.018898 Rh\n0.776545 0.223455 0.764948 Rh\n0.223455 0.776545 0.264948 Rh\n0.394143 0.605857 0.482370 Rh\n0.605857 0.394143 0.982370 Rh\n",
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{
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"created_at": "2022-09-04T14:48:05.510727Z",
"structure_string": "K12 Mn2 S8\n1.0\n4.954982 -8.582281 0.000000\n4.954982 8.582281 0.000000\n0.000000 0.000000 7.755505\nK Mn S\n12 2 8\ndirect\n0.530184 0.060368 0.366577 K\n0.469816 0.530184 0.866577 K\n0.939632 0.469816 0.366577 K\n0.530184 0.469816 0.366577 K\n0.146572 0.853428 0.541726 K\n0.293144 0.146572 0.041726 K\n0.060368 0.530184 0.866577 K\n0.853428 0.706856 0.041726 K\n0.853428 0.146572 0.041726 K\n0.706856 0.853428 0.541726 K\n0.146572 0.293144 0.541726 K\n0.469816 0.939632 0.866577 K\n0.666667 0.333333 0.752595 Mn\n0.333333 0.666667 0.252595 Mn\n0.803011 0.196989 0.653599 S\n0.606023 0.803011 0.153599 S\n0.196989 0.393977 0.153599 S\n0.803011 0.606023 0.653599 S\n0.393977 0.196989 0.653599 S\n0.196989 0.803011 0.153599 S\n0.666667 0.333333 0.069396 S\n0.333333 0.666667 0.569396 S\n",
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"formula_full": "K12 Mn2 S8",
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}
]
}