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{
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{
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"structure_string": "Li10 Nb6 O2 F36\n1.0\n-6.465421 6.465421 4.126245\n6.465421 -6.465421 4.126245\n6.465421 6.465421 -4.126245\nLi Nb O F\n10 6 2 36\ndirect\n0.231313 0.908123 0.156600 Li\n0.731313 0.574713 0.323190 Li\n0.408123 0.731313 0.156600 Li\n0.908123 0.751523 0.676810 Li\n0.869612 0.369612 0.500000 Li\n0.369612 0.869612 0.500000 Li\n0.074713 0.231313 0.323190 Li\n0.574713 0.251523 0.843400 Li\n0.251523 0.408123 0.676810 Li\n0.751523 0.074713 0.843400 Li\n0.245369 0.245369 0.000000 Nb\n0.745369 0.745369 0.000000 Nb\n0.812682 0.312682 0.164222 Nb\n0.312682 0.148460 0.500000 Nb\n0.148460 0.648460 0.835778 Nb\n0.648460 0.812682 0.500000 Nb\n0.028182 0.028182 0.000000 O\n0.528182 0.528182 0.000000 O\n0.431610 0.260055 0.125054 F\n0.931610 0.806557 0.171556 F\n0.762408 0.442447 0.079770 F\n0.262408 0.182638 0.319961 F\n0.639699 0.139699 0.943903 F\n0.139699 0.195796 0.500000 F\n0.580641 0.080641 0.174114 F\n0.080641 0.906527 0.500000 F\n0.790430 0.428848 0.337967 F\n0.290430 0.952463 0.361582 F\n0.069124 0.569124 0.262053 F\n0.569124 0.307071 0.500000 F\n0.942447 0.262408 0.079770 F\n0.442447 0.362677 0.680039 F\n0.260055 0.135001 0.828444 F\n0.760055 0.931610 0.125054 F\n0.928848 0.290430 0.337967 F\n0.428848 0.090881 0.638418 F\n0.952463 0.590881 0.662033 F\n0.452463 0.790430 0.361582 F\n0.806557 0.635001 0.874946 F\n0.306557 0.431610 0.171556 F\n0.682638 0.762408 0.319961 F\n0.182638 0.862677 0.920230 F\n0.307071 0.807071 0.737947 F\n0.807071 0.069124 0.500000 F\n0.590881 0.928848 0.638418 F\n0.090881 0.452463 0.662033 F\n0.906527 0.406527 0.825886 F\n0.406527 0.580641 0.500000 F\n0.195796 0.695796 0.056097 F\n0.695796 0.639699 0.500000 F\n0.362677 0.682638 0.920230 F\n0.862677 0.942447 0.680039 F\n0.635001 0.760055 0.828444 F\n0.135001 0.306557 0.874946 F\n",
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{
"id": "mp-1246475",
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"structure_string": "Ga4 Fe4 N8\n1.0\n5.427438 0.000000 0.000000\n0.000000 6.286087 0.000000\n0.000000 0.000000 5.100552\nGa Fe N\n4 4 8\ndirect\n0.587381 0.377326 0.006077 Ga\n0.412619 0.622674 0.506077 Ga\n0.912619 0.877326 0.506077 Ga\n0.087381 0.122674 0.006077 Ga\n0.573456 0.875477 0.001759 Fe\n0.426544 0.124523 0.501759 Fe\n0.926544 0.375477 0.501759 Fe\n0.073456 0.624523 0.001759 Fe\n0.597234 0.367699 0.395854 N\n0.402766 0.632301 0.895854 N\n0.902766 0.867699 0.895854 N\n0.097234 0.132301 0.395854 N\n0.577330 0.878226 0.366310 N\n0.422669 0.121774 0.866310 N\n0.922670 0.378226 0.866310 N\n0.077330 0.621774 0.366310 N\n",
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"elements": [
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{
"id": "mp-1233723",
"created_at": "2022-09-04T14:39:12.373006Z",
"structure_string": "Mg1 Al1 Bi12 O20\n1.0\n-5.246031 -5.249749 5.077883\n-5.243485 5.072762 -5.252496\n5.068919 -5.246549 -5.251855\nMg Al Bi O\n1 1 12 20\ndirect\n0.829040 0.830562 0.829124 Mg\n0.075179 0.075773 0.075479 Al\n0.790691 0.623907 0.451793 Bi\n0.194574 0.706603 0.864201 Bi\n0.834210 0.313992 0.121852 Bi\n0.625583 0.452302 0.790657 Bi\n0.152557 0.309632 0.499027 Bi\n0.706421 0.863827 0.194444 Bi\n0.314891 0.122839 0.834985 Bi\n0.309106 0.499094 0.152567 Bi\n0.451071 0.791969 0.624337 Bi\n0.121301 0.834551 0.313082 Bi\n0.498900 0.151271 0.309055 Bi\n0.864796 0.194382 0.707038 Bi\n0.257960 0.258414 0.258549 O\n0.849401 0.040861 0.028015 O\n0.027351 0.849850 0.039917 O\n0.040361 0.029361 0.849989 O\n0.627192 0.733473 0.353083 O\n0.359220 0.738756 0.112408 O\n0.615888 0.225166 0.869474 O\n0.733385 0.351725 0.626341 O\n0.361191 0.247787 0.610024 O\n0.738220 0.111797 0.358467 O\n0.226445 0.870442 0.616396 O\n0.246286 0.609469 0.360873 O\n0.352984 0.628060 0.733925 O\n0.869147 0.616330 0.225313 O\n0.609163 0.360376 0.246733 O\n0.112418 0.359597 0.738629 O\n0.628289 0.627116 0.627591 O\n0.390223 0.994373 0.999547 O\n0.999328 0.390670 0.994122 O\n0.994372 0.999960 0.390104 O\n",
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{
"id": "mp-1229114",
"created_at": "2022-09-04T14:39:12.380590Z",
"structure_string": "Al1 V12 Sn3\n1.0\n4.933526 0.000000 0.000000\n0.000000 4.942853 0.000000\n0.000000 0.000000 9.803226\nAl V Sn\n1 12 3\ndirect\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.615551 V\n0.500000 0.000000 0.125544 V\n0.744443 0.500000 0.258742 V\n0.744443 0.500000 0.741258 V\n0.000000 0.730147 0.500000 V\n0.000000 0.750468 0.000000 V\n0.500000 0.000000 0.384449 V\n0.500000 0.000000 0.874456 V\n0.255557 0.500000 0.258742 V\n0.255557 0.500000 0.741258 V\n0.000000 0.269853 0.500000 V\n0.000000 0.249532 0.000000 V\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.250739 Sn\n0.000000 0.000000 0.749261 Sn\n",
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"volume": 239.05846738700993,
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"formula_full": "Al1 V12 Sn3",
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{
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"structure_string": "Ba1 Sr1 Hg2\n1.0\n0.000000 4.127551 4.127551\n4.127551 0.000000 4.127551\n4.127551 4.127551 0.000000\nBa Sr Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Sr\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
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{
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"structure_string": "Al1 Bi1\n1.0\n0.000000 3.224508 3.224508\n3.224508 0.000000 3.224508\n3.224508 3.224508 0.000000\nAl Bi\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Bi\n",
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{
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"structure_string": "Yb8 Cu8 O20\n1.0\n3.493348 0.000000 0.000000\n0.000000 10.482153 0.000000\n0.000000 0.000000 12.570776\nYb Cu O\n8 8 20\ndirect\n0.318338 0.546455 0.832458 Yb\n0.681662 0.453545 0.332458 Yb\n0.181662 0.046455 0.832458 Yb\n0.818338 0.953545 0.332458 Yb\n0.323080 0.703921 0.500100 Yb\n0.676920 0.296079 0.000100 Yb\n0.176920 0.203921 0.500100 Yb\n0.823080 0.796079 0.000100 Yb\n0.860652 0.761789 0.713636 Cu\n0.139348 0.238211 0.213636 Cu\n0.639348 0.261789 0.713636 Cu\n0.360652 0.738211 0.213636 Cu\n0.856715 0.488295 0.615738 Cu\n0.143285 0.511705 0.115738 Cu\n0.643285 0.988295 0.615738 Cu\n0.356715 0.011705 0.115738 Cu\n0.323437 0.938915 0.983202 O\n0.676563 0.061085 0.483202 O\n0.176563 0.438915 0.983202 O\n0.823437 0.561085 0.483202 O\n0.666896 0.919260 0.753441 O\n0.333104 0.080740 0.253441 O\n0.833104 0.419260 0.753441 O\n0.166896 0.580740 0.253441 O\n0.140591 0.624120 0.665696 O\n0.859409 0.375880 0.165696 O\n0.359409 0.124120 0.665696 O\n0.640591 0.875880 0.165696 O\n0.841156 0.831423 0.575430 O\n0.158844 0.168577 0.075430 O\n0.658844 0.331423 0.575430 O\n0.341156 0.668577 0.075430 O\n0.320928 0.810764 0.345699 O\n0.679072 0.189236 0.845699 O\n0.179072 0.310764 0.345699 O\n0.820928 0.689236 0.845699 O\n",
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"formula_full": "Yb8 Cu8 O20",
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{
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"structure_string": "Li2 B24 P2 C2\n1.0\n-2.886409 4.070458 5.088052\n2.886409 -4.070458 5.088052\n2.886409 4.070458 -5.088052\nLi B P C\n2 24 2 2\ndirect\n0.065445 0.748252 0.817194 Li\n0.931058 0.248252 0.182806 Li\n0.866103 0.832362 0.533741 B\n0.298621 0.332362 0.466259 B\n0.143182 0.166314 0.476867 B\n0.689447 0.666314 0.523133 B\n0.269591 0.089711 0.679880 B\n0.409831 0.589711 0.320120 B\n0.752226 0.911540 0.340686 B\n0.570853 0.411540 0.659314 B\n0.105204 0.780117 0.508448 B\n0.271669 0.596756 0.491552 B\n0.271669 0.280117 0.174914 B\n0.105204 0.096756 0.825086 B\n0.901301 0.222832 0.502847 B\n0.719985 0.398454 0.497153 B\n0.719985 0.722832 0.821531 B\n0.901301 0.898454 0.178469 B\n0.134023 0.824774 0.295522 B\n0.529252 0.838501 0.704478 B\n0.529252 0.324774 0.190751 B\n0.134023 0.338501 0.809249 B\n0.882624 0.162337 0.704922 B\n0.457415 0.177702 0.295078 B\n0.457415 0.662337 0.779713 B\n0.882624 0.677702 0.220287 B\n0.458507 0.828337 0.130170 P\n0.698167 0.328337 0.869830 P\n0.517525 0.144941 0.872584 C\n0.272357 0.644941 0.127416 C\n",
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},
{
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"created_at": "2022-09-04T14:39:12.405384Z",
"structure_string": "Si7 C7\n1.0\n17.732397 -1.547739 0.000000\n17.732397 1.547739 0.000000\n17.597306 0.000000 2.677356\nSi C\n7 7\ndirect\n0.809526 0.809526 0.809526 Si\n0.714227 0.714227 0.714227 Si\n0.571424 0.571424 0.571424 Si\n0.428549 0.428549 0.428549 Si\n0.285734 0.285734 0.285734 Si\n0.190435 0.190435 0.190435 Si\n0.999982 0.999982 0.999982 Si\n0.845245 0.845245 0.845245 C\n0.749944 0.749944 0.749944 C\n0.607245 0.607245 0.607245 C\n0.464371 0.464371 0.464371 C\n0.321452 0.321452 0.321452 C\n0.226151 0.226151 0.226151 C\n0.035712 0.035712 0.035712 C\n",
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"elements": [
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"formula_full": "Si7 C7",
"formula_reduced": "SiC",
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{
"id": "mp-1233688",
"created_at": "2022-09-04T14:39:12.421956Z",
"structure_string": "Sr8 Mg1 P4 I4 O16\n1.0\n-0.101708 -0.009159 -9.225762\n0.040062 -8.945494 -0.041373\n-8.889762 0.032775 3.654445\nSr Mg P I O\n8 1 4 4 16\ndirect\n0.952681 0.803520 0.839154 Sr\n0.754234 0.290952 0.294832 Sr\n0.010102 0.188128 0.096353 Sr\n0.469762 0.699235 0.863583 Sr\n0.442305 0.838538 0.222909 Sr\n0.039110 0.330065 0.753639 Sr\n0.522754 0.180775 0.769871 Sr\n0.958191 0.679658 0.222881 Sr\n0.390064 0.302834 0.202065 Mg\n0.219890 0.568639 0.020843 P\n0.247468 0.057225 0.944256 P\n0.760192 0.455372 0.941080 P\n0.732832 0.949156 0.043817 P\n0.165576 0.311192 0.462948 I\n0.290259 0.823641 0.500276 I\n0.803188 0.604350 0.495628 I\n0.734414 0.050513 0.546149 I\n0.142499 0.584901 0.847050 O\n0.295275 0.090767 0.117772 O\n0.839480 0.429619 0.115812 O\n0.635118 0.933948 0.873312 O\n0.793106 0.619640 0.913942 O\n0.727536 0.114576 0.092536 O\n0.187416 0.404113 0.057946 O\n0.302549 0.897036 0.930246 O\n0.308734 0.176466 0.864469 O\n0.147393 0.685751 0.097011 O\n0.673176 0.833881 0.130412 O\n0.831011 0.334478 0.866018 O\n0.909183 0.915402 0.074424 O\n0.580890 0.432998 0.882013 O\n0.064501 0.070288 0.877578 O\n0.397236 0.599487 0.074890 O\n",
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"chemical_system": "I-Mg-O-P-Sr",
"density": 3.633867087375608,
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"volume_molar": 13.4489694650769,
"formula_full": "Sr8 Mg1 P4 I4 O16",
"formula_reduced": "Sr8MgP4(IO4)4",
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"updated_at": "2021-11-28T01:34:41.179000Z",
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}
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}