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{
"id": "mp-546027",
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"structure_string": "Cr2 Bi2 O6\n1.0\n-3.237750 4.569093 -0.000015\n-4.842803 -0.000026 2.811866\n1.631085 4.587553 2.809194\nCr Bi O\n2 2 6\ndirect\n0.545497 0.727253 0.181744 Cr\n0.545456 0.227273 0.681821 Cr\n0.989772 0.505113 0.515344 Bi\n0.989928 0.005036 0.015107 Bi\n0.648845 0.949387 0.900658 O\n0.501117 0.449377 0.400667 O\n0.048707 0.049502 0.400667 O\n0.648828 0.901786 0.400676 O\n0.501126 0.549495 0.900651 O\n0.048724 0.401777 0.900664 O\n",
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{
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"structure_string": "Mg1 Au4 Se4 Cl4 O12\n1.0\n5.048813 0.172853 -0.038922\n0.809889 9.987581 1.414636\n-0.299981 -0.247814 11.019396\nMg Au Se Cl O\n1 4 4 4 12\ndirect\n0.170898 0.022523 0.223132 Mg\n0.009078 0.587753 0.167625 Au\n0.936611 0.007983 0.990941 Au\n0.020884 0.431295 0.796411 Au\n0.065255 0.993147 0.519220 Au\n0.732798 0.823374 0.323044 Se\n0.136623 0.722976 0.897503 Se\n0.808237 0.321398 0.071085 Se\n0.363180 0.158412 0.726306 Se\n0.314645 0.513894 0.662992 Cl\n0.719212 0.511055 0.310280 Cl\n0.292853 0.150980 0.403348 Cl\n0.827860 0.833447 0.612804 Cl\n0.507544 0.908604 0.218368 O\n0.749422 0.355840 0.916501 O\n0.994056 0.768247 0.232268 O\n0.012522 0.164240 0.090561 O\n0.080256 0.406215 0.105768 O\n0.868421 0.834442 0.925746 O\n0.272418 0.654227 0.043695 O\n0.043308 0.256820 0.724458 O\n0.910779 0.964699 0.348688 O\n0.918633 0.607125 0.864197 O\n0.432622 0.099907 0.871657 O\n0.214665 0.013897 0.685545 O\n",
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"formula_full": "Mg1 Au4 Se4 Cl4 O12",
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{
"id": "mp-1234466",
"created_at": "2022-09-04T14:39:24.600453Z",
"structure_string": "Lu4 Mg1 Te10 O26\n1.0\n6.876641 -0.065924 0.303937\n2.174502 8.371483 0.118893\n-0.184075 -0.057897 11.205910\nLu Mg Te O\n4 1 10 26\ndirect\n0.989062 0.273771 0.764288 Lu\n0.552776 0.528367 0.185524 Lu\n0.999459 0.735470 0.247170 Lu\n0.436478 0.431245 0.812173 Lu\n0.390158 0.015588 0.783467 Mg\n0.861075 0.651307 0.896572 Te\n0.654910 0.075162 0.611706 Te\n0.118124 0.355293 0.105955 Te\n0.703176 0.115503 0.012461 Te\n0.447090 0.902291 0.303337 Te\n0.724879 0.604090 0.508053 Te\n0.841411 0.197342 0.344953 Te\n0.280681 0.867021 0.003780 Te\n0.158895 0.801333 0.655253 Te\n0.252357 0.402814 0.490605 Te\n0.526292 0.321684 0.988944 O\n0.675905 0.765537 0.230719 O\n0.926529 0.979617 0.304349 O\n0.649993 0.491994 0.379711 O\n0.235405 0.499643 0.187873 O\n0.034003 0.345079 0.569116 O\n0.043491 0.815656 0.062634 O\n0.660230 0.264651 0.220554 O\n0.930578 0.741494 0.735434 O\n0.865667 0.508991 0.107446 O\n0.465354 0.669480 0.022072 O\n0.936254 0.170366 0.943109 O\n0.113082 0.017183 0.710154 O\n0.962951 0.642757 0.433747 O\n0.296009 0.245972 0.784009 O\n0.347485 0.987620 0.135483 O\n0.753042 0.499976 0.816169 O\n0.311896 0.737608 0.288702 O\n0.330013 0.514633 0.620118 O\n0.359475 0.746995 0.771138 O\n0.471567 0.201400 0.491273 O\n0.068309 0.265633 0.267628 O\n0.118338 0.506932 0.902849 O\n0.687828 0.256348 0.703160 O\n0.547666 0.812048 0.477850 O\n0.623957 0.991249 0.889213 O\n",
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"formula_full": "Lu4 Mg1 Te10 O26",
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"energy": -268.56755580000004,
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{
"id": "mp-1285355",
"created_at": "2022-09-04T14:39:12.657312Z",
"structure_string": "Al4 Ni2 O8\n1.0\n1.681308 4.748751 2.907121\n-0.034202 0.050321 5.751733\n3.320794 -4.697149 -0.060964\nAl Ni O\n4 2 8\ndirect\n0.501682 0.499759 0.499721 Al\n0.998326 0.499740 0.499774 Al\n0.498453 0.501275 0.998157 Al\n0.001593 0.998083 0.501307 Al\n0.249805 0.130518 0.130142 Ni\n0.750058 0.880252 0.880427 Ni\n0.035100 0.725482 0.295460 O\n0.971959 0.265103 0.709255 O\n0.465026 0.295317 0.725558 O\n0.527910 0.709414 0.264993 O\n0.027970 0.737203 0.737684 O\n0.964980 0.260277 0.259992 O\n0.472048 0.737644 0.737184 O\n0.535091 0.259931 0.260345 O\n",
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"elements": [
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"density": 4.310911926527215,
"density_atomic": 0.1028713471671677,
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"formula_full": "Al4 Ni2 O8",
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{
"id": "mp-1044405",
"created_at": "2022-09-04T14:39:14.439126Z",
"structure_string": "Zn4 Mo12 O28\n1.0\n5.894880 0.000000 0.000000\n0.000000 9.885086 0.000000\n0.000000 0.000000 11.266161\nZn Mo O\n4 12 28\ndirect\n0.367112 0.016485 0.250000 Zn\n0.867112 0.483515 0.750000 Zn\n0.632888 0.983515 0.750000 Zn\n0.132888 0.516485 0.250000 Zn\n0.704231 0.682084 0.978277 Mo\n0.204231 0.817916 0.021723 Mo\n0.295769 0.317916 0.478277 Mo\n0.795769 0.182084 0.521723 Mo\n0.715278 0.787607 0.250000 Mo\n0.215278 0.712393 0.750000 Mo\n0.284722 0.212393 0.750000 Mo\n0.784722 0.287607 0.250000 Mo\n0.204231 0.817916 0.478277 Mo\n0.704231 0.682084 0.521723 Mo\n0.795769 0.182084 0.978277 Mo\n0.295769 0.317916 0.021723 Mo\n0.062431 0.269554 0.888815 O\n0.562431 0.230446 0.111185 O\n0.937569 0.730446 0.388815 O\n0.437569 0.769554 0.611185 O\n0.937569 0.730446 0.111185 O\n0.437569 0.769554 0.888815 O\n0.062431 0.269554 0.611185 O\n0.562431 0.230446 0.388815 O\n0.509085 0.252836 0.884548 O\n0.009085 0.247164 0.115452 O\n0.490915 0.747164 0.384548 O\n0.990915 0.752836 0.615452 O\n0.490915 0.747164 0.115452 O\n0.990915 0.752836 0.884548 O\n0.509085 0.252836 0.615452 O\n0.009085 0.247164 0.384548 O\n0.804265 0.476001 0.250000 O\n0.304265 0.023999 0.750000 O\n0.195735 0.523999 0.750000 O\n0.695735 0.976001 0.250000 O\n0.769602 0.015445 0.596839 O\n0.269602 0.484555 0.403161 O\n0.230398 0.984555 0.096839 O\n0.730398 0.515445 0.903161 O\n0.230398 0.984555 0.403161 O\n0.730398 0.515445 0.596839 O\n0.769602 0.015445 0.903161 O\n0.269602 0.484555 0.096839 O\n",
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{
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"structure_string": "Sr1 Ca1 Y1 V1 O6\n1.0\n-0.000000 -4.092032 -4.092032\n4.092032 0.000000 -4.092032\n4.092032 -4.092032 -0.000000\nSr Ca Y V O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Y\n-0.000000 -0.000000 -0.000000 V\n0.768750 0.231250 0.231250 O\n0.231250 0.768750 0.768750 O\n0.768750 0.231250 0.768750 O\n0.231250 0.768750 0.231250 O\n0.768750 0.768750 0.231250 O\n0.231250 0.231250 0.768750 O\n",
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{
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"structure_string": "V4 O8 F4\n1.0\n3.611871 0.000000 0.000000\n0.000000 4.873432 0.000000\n0.000000 0.000000 13.627771\nV O F\n4 8 4\ndirect\n0.250000 0.074904 0.089086 V\n0.750000 0.574904 0.410914 V\n0.250000 0.425096 0.589086 V\n0.750000 0.925096 0.910914 V\n0.750000 0.977150 0.057600 O\n0.250000 0.401118 0.104121 O\n0.750000 0.901118 0.395879 O\n0.250000 0.477150 0.442400 O\n0.750000 0.522850 0.557600 O\n0.250000 0.098882 0.604121 O\n0.750000 0.598882 0.895879 O\n0.250000 0.022850 0.942400 O\n0.250000 0.927859 0.207542 F\n0.750000 0.427859 0.292458 F\n0.250000 0.572141 0.707542 F\n0.750000 0.072141 0.792458 F\n",
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{
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"structure_string": "Cr4 P4 O16\n1.0\n0.000002 -0.000053 4.739085\n8.726669 0.000016 0.000003\n0.000012 6.426333 -0.000072\nCr P O\n4 4 16\ndirect\n0.000123 0.999844 0.500332 Cr\n0.500227 0.500171 0.999924 Cr\n0.999618 0.000173 0.000021 Cr\n0.500116 0.500191 0.499823 Cr\n0.476086 0.176669 0.250003 P\n0.976124 0.323325 0.749973 P\n0.023926 0.676688 0.249981 P\n0.523886 0.823305 0.750014 P\n0.944464 0.141649 0.750007 O\n0.444489 0.358323 0.249985 O\n0.555532 0.641683 0.749988 O\n0.055510 0.858290 0.250009 O\n0.792189 0.117308 0.250001 O\n0.292191 0.382644 0.750002 O\n0.707829 0.617324 0.249984 O\n0.207828 0.882630 0.749985 O\n0.335595 0.124001 0.049315 O\n0.335592 0.124001 0.450677 O\n0.835598 0.375951 0.549329 O\n0.835604 0.375939 0.950668 O\n0.164385 0.624017 0.049331 O\n0.164356 0.624024 0.450661 O\n0.664376 0.875923 0.549341 O\n0.664355 0.875927 0.950648 O\n",
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{
"id": "mp-1031286",
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"structure_string": "K1 Rb1 Mg6 O7\n1.0\n8.022175 0.000000 0.000000\n0.000000 4.929044 0.000000\n0.000000 0.000000 4.929044\nK Rb Mg O\n1 1 6 7\ndirect\n0.021504 -0.000000 0.000000 K\n0.442246 -0.000000 0.000000 Rb\n0.001913 0.500000 0.500000 Mg\n0.508331 0.500000 0.500000 Mg\n0.253551 0.000000 0.500000 Mg\n0.750218 -0.000000 0.500000 Mg\n0.253551 0.500000 -0.000000 Mg\n0.750218 0.500000 0.000000 Mg\n0.738231 -0.000000 0.000000 O\n0.255349 0.500000 0.500000 O\n0.755118 0.500000 0.500000 O\n0.014696 0.000000 0.500000 O\n0.495189 0.000000 0.500000 O\n0.014696 0.500000 0.000000 O\n0.495189 0.500000 0.000000 O\n",
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{
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"structure_string": "Rb1 Li1 Mg6 O7\n1.0\n8.138383 0.000000 0.000000\n-0.000000 4.607344 0.000000\n0.000000 0.000000 4.607344\nRb Li Mg O\n1 1 6 7\ndirect\n0.427015 0.000000 -0.000000 Rb\n0.976670 0.000000 0.000000 Li\n0.004119 0.500000 0.500000 Mg\n0.514529 0.500000 0.500000 Mg\n0.252595 0.000000 0.500000 Mg\n0.754926 -0.000000 0.500000 Mg\n0.252595 0.500000 0.000000 Mg\n0.754926 0.500000 -0.000000 Mg\n0.754522 0.000000 0.000000 O\n0.259295 0.500000 0.500000 O\n0.759379 0.500000 0.500000 O\n0.018683 0.000000 0.500000 O\n0.501031 0.000000 0.500000 O\n0.018683 0.500000 -0.000000 O\n0.501031 0.500000 -0.000000 O\n",
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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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"elements": [
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],
"chemical_system": "I-Mg-O-P-Sr",
"density": 3.633867087375608,
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"formula_full": "Sr8 Mg1 P4 I4 O16",
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},
{
"id": "mp-757451",
"created_at": "2022-09-04T14:40:32.324018Z",
"structure_string": "Li12 Fe4 P8 O32\n1.0\n-0.295430 5.294402 7.059367\n-0.297333 -5.296588 7.060944\n8.558590 -5.293915 -0.258144\nLi Fe P O\n12 4 8 32\ndirect\n0.557626 0.792274 0.015399 Li\n0.057669 0.292253 0.015423 Li\n0.942363 0.707711 0.984615 Li\n0.442342 0.207704 0.984628 Li\n0.519381 0.996720 0.273782 Li\n0.019391 0.496705 0.273780 Li\n0.980632 0.503272 0.726253 Li\n0.480617 0.003289 0.726252 Li\n0.896930 0.802733 0.344620 Li\n0.396962 0.302754 0.344621 Li\n0.603091 0.697256 0.655398 Li\n0.103040 0.197251 0.655385 Li\n0.228992 0.727513 0.251445 Fe\n0.270902 0.772420 0.748537 Fe\n0.729094 0.227544 0.251382 Fe\n0.771016 0.272564 0.748501 Fe\n0.784968 0.988596 0.046285 P\n0.284962 0.488553 0.046293 P\n0.715028 0.511473 0.953681 P\n0.215062 0.011399 0.953719 P\n0.690675 0.541957 0.398691 P\n0.190730 0.041945 0.398715 P\n0.809255 0.958095 0.601280 P\n0.309346 0.457993 0.601289 P\n0.334768 0.621862 0.962800 O\n0.834735 0.121902 0.962761 O\n0.165232 0.878126 0.037206 O\n0.665199 0.378173 0.037122 O\n0.360752 0.042214 0.068628 O\n0.860797 0.542179 0.068652 O\n0.139195 0.457818 0.931387 O\n0.639212 0.957760 0.931403 O\n0.757262 0.672600 0.333587 O\n0.257188 0.172717 0.333550 O\n0.742823 0.827314 0.666470 O\n0.242719 0.327366 0.666415 O\n0.707040 0.039292 0.417383 O\n0.207026 0.539301 0.417380 O\n0.792967 0.460718 0.582604 O\n0.292950 0.960711 0.582632 O\n0.716051 0.044295 0.156715 O\n0.216048 0.544293 0.156697 O\n0.950976 0.809265 0.156624 O\n0.450994 0.309282 0.156605 O\n0.548987 0.690735 0.843364 O\n0.049049 0.190717 0.843413 O\n0.783984 0.455720 0.843311 O\n0.283941 0.955687 0.843283 O\n0.488836 0.633226 0.346393 O\n0.988857 0.133245 0.346393 O\n0.728770 0.392301 0.346463 O\n0.228771 0.892317 0.346426 O\n0.771238 0.107713 0.653592 O\n0.271212 0.607633 0.653516 O\n0.011105 0.866800 0.653594 O\n0.511244 0.366747 0.653657 O\n",
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],
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"formula_full": "Li12 Fe4 P8 O32",
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"updated_at": "2021-11-28T01:35:04.452000Z",
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}
]
}