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{
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{
"id": "mp-1219645",
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"structure_string": "Rb2 Bi8 Se14\n1.0\n2.123324 11.717877 0.000000\n-2.123324 11.717877 0.000000\n0.000000 10.875977 16.516278\nRb Bi Se\n2 8 14\ndirect\n0.462129 0.462129 0.848370 Rb\n0.537871 0.537871 0.151630 Rb\n0.637833 0.637833 0.434153 Bi\n0.362167 0.362167 0.565847 Bi\n0.227009 0.227009 0.929511 Bi\n0.772991 0.772991 0.070489 Bi\n0.152844 0.152844 0.610446 Bi\n0.847156 0.847156 0.389554 Bi\n0.696185 0.696185 0.768960 Bi\n0.303815 0.303815 0.231040 Bi\n0.295851 0.295851 0.738716 Se\n0.704149 0.704149 0.261284 Se\n0.827968 0.827968 0.905376 Se\n0.172032 0.172032 0.094624 Se\n0.568140 0.568140 0.618251 Se\n0.431860 0.431860 0.381749 Se\n0.102203 0.102203 0.776170 Se\n0.897797 0.897797 0.223830 Se\n0.635582 0.635582 0.939458 Se\n0.364418 0.364418 0.060542 Se\n0.764671 0.764671 0.580387 Se\n0.235329 0.235329 0.419613 Se\n0.049187 0.049187 0.432164 Se\n0.950813 0.950813 0.567836 Se\n",
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"formula_full": "Rb2 Bi8 Se14",
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{
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"structure_string": "Ba4 Re2 Ni1 O12\n1.0\n-2.923008 -5.062944 0.000111\n5.846399 -0.000221 0.000011\n0.000144 -3.375588 9.530165\nBa Re Ni O\n4 2 1 12\ndirect\n0.570517 0.285264 0.144288 Ba\n0.424893 0.712436 0.862632 Ba\n0.248157 0.124076 0.627812 Ba\n0.742872 0.871473 0.385740 Ba\n0.997428 0.998704 0.003779 Re\n0.012377 0.506194 0.481467 Re\n0.818859 0.409421 0.771709 Ni\n0.772575 0.611932 0.615524 O\n0.223814 0.611908 0.615538 O\n0.772602 0.160685 0.615537 O\n0.234246 0.381039 0.384822 O\n0.762008 0.380997 0.384825 O\n0.234238 0.853200 0.384818 O\n0.078762 0.811166 0.110052 O\n0.622307 0.811166 0.110073 O\n0.078725 0.267549 0.110058 O\n0.923297 0.196484 0.880113 O\n0.393031 0.196510 0.880092 O\n0.923293 0.726795 0.880123 O\n",
"nsites": 19,
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"formula_full": "Ba4 Re2 Ni1 O12",
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"spacegroup": 160
},
{
"id": "mp-680092",
"created_at": "2022-09-04T14:41:10.586913Z",
"structure_string": "Cd10 I20\n1.0\n2.172052 -3.762105 0.000000\n2.172052 3.762105 0.000000\n0.000000 0.000000 73.641193\nCd I\n10 20\ndirect\n0.000000 0.000000 0.224999 Cd\n0.000000 0.000000 0.724999 Cd\n0.333333 0.666667 0.825005 Cd\n0.000000 0.000000 0.425006 Cd\n0.333333 0.666667 0.924992 Cd\n0.000000 0.000000 0.025002 Cd\n0.333333 0.666667 0.325001 Cd\n0.333333 0.666667 0.524984 Cd\n0.333333 0.666667 0.124992 Cd\n0.333333 0.666667 0.624990 Cd\n0.333333 0.666667 0.201502 I\n0.666667 0.333333 0.448517 I\n0.666667 0.333333 0.348522 I\n0.000000 0.000000 0.101483 I\n0.000000 0.000000 0.901473 I\n0.666667 0.333333 0.948506 I\n0.333333 0.666667 0.401498 I\n0.666667 0.333333 0.048521 I\n0.000000 0.000000 0.301487 I\n0.333333 0.666667 0.001498 I\n0.666667 0.333333 0.548505 I\n0.000000 0.000000 0.601480 I\n0.666667 0.333333 0.148509 I\n0.666667 0.333333 0.248520 I\n0.333333 0.666667 0.701500 I\n0.000000 0.000000 0.501467 I\n0.666667 0.333333 0.848524 I\n0.666667 0.333333 0.648509 I\n0.000000 0.000000 0.801489 I\n0.666667 0.333333 0.748520 I\n",
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"formula_full": "Cd10 I20",
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"updated_at": "2021-11-28T01:35:12.056000Z",
"spacegroup": 156
},
{
"id": "mp-8418",
"created_at": "2022-09-04T14:41:10.840056Z",
"structure_string": "Zr4 Co4 P4\n1.0\n3.701242 0.000000 0.000000\n0.000000 6.349646 0.000000\n0.000000 0.000000 7.175781\nZr Co P\n4 4 4\ndirect\n0.250000 0.519140 0.683084 Zr\n0.250000 0.019140 0.816916 Zr\n0.750000 0.980860 0.183084 Zr\n0.750000 0.480860 0.316916 Zr\n0.750000 0.361810 0.939403 Co\n0.250000 0.138190 0.439403 Co\n0.750000 0.861810 0.560597 Co\n0.250000 0.638190 0.060597 Co\n0.250000 0.775538 0.387122 P\n0.250000 0.275538 0.112878 P\n0.750000 0.224462 0.612878 P\n0.750000 0.724462 0.887122 P\n",
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"elements": [
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"density": 7.134040974427077,
"density_atomic": 0.07115658139616782,
"volume": 168.64216583409763,
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"formula_full": "Zr4 Co4 P4",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:35:18.699000Z",
"spacegroup": 62
},
{
"id": "mp-989640",
"created_at": "2022-09-04T14:41:11.069777Z",
"structure_string": "Y4 Tc4 N12\n1.0\n4.860455 5.564545 0.000000\n-4.860455 5.564545 0.000000\n0.000000 2.461811 5.766448\nY Tc N\n4 4 12\ndirect\n0.091460 0.908540 0.250000 Y\n0.708092 0.291908 0.250000 Y\n0.908540 0.091460 0.750000 Y\n0.291908 0.708092 0.750000 Y\n0.622680 0.796096 0.281119 Tc\n0.203904 0.377320 0.218881 Tc\n0.377320 0.203904 0.718881 Tc\n0.796096 0.622680 0.781119 Tc\n0.995209 0.780762 0.661898 N\n0.868752 0.375452 0.839603 N\n0.635879 0.666704 0.583343 N\n0.624548 0.131248 0.660397 N\n0.780762 0.995209 0.161898 N\n0.375452 0.868752 0.339603 N\n0.333296 0.364121 0.916657 N\n0.666704 0.635879 0.083343 N\n0.364121 0.333296 0.416657 N\n0.004791 0.219238 0.338102 N\n0.219238 0.004791 0.838102 N\n0.131248 0.624548 0.160397 N\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.06411874812598779,
"volume": 311.92124900351655,
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"formula_full": "Y4 Tc4 N12",
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"spacegroup": 15
},
{
"id": "mp-1226145",
"created_at": "2022-09-04T14:41:11.085728Z",
"structure_string": "Co3 Sn1\n1.0\n-2.151640 -1.518774 1.518774\n-2.151640 1.518774 -1.518774\n0.000000 -4.040649 -4.040649\nCo Sn\n3 1\ndirect\n0.500000 0.500000 0.278106 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.721894 Co\n0.000000 0.000000 0.000000 Sn\n",
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},
{
"id": "mp-1233320",
"created_at": "2022-09-04T14:41:09.578327Z",
"structure_string": "Ba6 Mg1 Ir6 O18\n1.0\n5.997628 0.032054 -0.023830\n-2.965033 4.955498 -0.086398\n0.117827 0.027816 14.844030\nBa Mg Ir O\n6 1 6 18\ndirect\n0.977574 0.008403 0.745892 Ba\n0.022297 0.991450 0.254331 Ba\n0.264722 0.692834 0.877220 Ba\n0.334223 0.671520 0.590291 Ba\n0.735577 0.307395 0.122705 Ba\n0.665326 0.328364 0.409673 Ba\n0.500059 0.500139 0.999926 Mg\n0.000089 0.999913 0.000044 Ir\n0.999324 0.999978 0.500101 Ir\n0.351168 0.684890 0.159505 Ir\n0.333170 0.657738 0.351332 Ir\n0.649250 0.315213 0.840495 Ir\n0.666926 0.342476 0.648556 Ir\n0.098350 0.287270 0.406276 O\n0.702707 0.782630 0.093562 O\n0.901682 0.712877 0.593676 O\n0.297149 0.217229 0.906483 O\n0.246683 0.945778 0.085188 O\n0.123538 0.814432 0.412037 O\n0.753630 0.054154 0.914966 O\n0.876210 0.185357 0.588130 O\n0.629743 0.785673 0.447141 O\n0.170601 0.401618 0.051350 O\n0.369912 0.214534 0.552218 O\n0.830019 0.598219 0.948937 O\n0.523242 0.488185 0.745604 O\n0.476606 0.511266 0.254423 O\n0.489888 0.033077 0.737042 O\n0.943039 0.464766 0.747953 O\n0.509983 0.967025 0.262928 O\n0.057311 0.535600 0.252013 O\n",
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"volume": 442.6236435199699,
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"formula_full": "Ba6 Mg1 Ir6 O18",
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{
"id": "mp-770369",
"created_at": "2022-09-04T14:41:11.182336Z",
"structure_string": "Li2 Ni2 C2 S2 O14\n1.0\n6.479164 0.000000 0.000000\n0.000000 5.011235 0.000000\n0.000000 0.574944 8.593053\nLi Ni C S O\n2 2 2 2 14\ndirect\n0.496276 0.779628 0.777706 Li\n0.996276 0.220372 0.222294 Li\n0.246763 0.212691 0.650250 Ni\n0.746763 0.787309 0.349750 Ni\n0.253255 0.272957 0.930364 C\n0.753255 0.727043 0.069636 C\n0.752142 0.272956 0.580918 S\n0.252142 0.727044 0.419082 S\n0.723652 0.697281 0.928496 O\n0.259203 0.040633 0.872739 O\n0.274541 0.470976 0.826597 O\n0.934296 0.211324 0.676918 O\n0.569240 0.166853 0.668238 O\n0.265913 0.843568 0.573546 O\n0.726870 0.569392 0.551119 O\n0.226870 0.430608 0.448881 O\n0.765913 0.156432 0.426454 O\n0.069240 0.833147 0.331762 O\n0.434296 0.788676 0.323082 O\n0.774541 0.529024 0.173403 O\n0.759203 0.959367 0.127261 O\n0.223652 0.302719 0.071504 O\n",
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"formula_full": "Li2 Ni2 C2 S2 O14",
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{
"id": "mp-758125",
"created_at": "2022-09-04T14:41:10.499851Z",
"structure_string": "Li3 Co6 C6 O21\n1.0\n4.156093 7.122882 0.000000\n-4.156093 7.122882 0.000000\n0.000000 0.167163 7.884141\nLi Co C O\n3 6 6 21\ndirect\n0.997400 0.361402 0.499370 Li\n0.347774 0.652226 0.500000 Li\n0.638598 0.002600 0.500630 Li\n0.998226 0.007064 0.273529 Co\n0.992936 0.001774 0.726471 Co\n0.320114 0.332389 0.810202 Co\n0.336668 0.339323 0.260797 Co\n0.667611 0.679886 0.189798 Co\n0.660677 0.663332 0.739203 Co\n0.000235 0.661432 0.293624 C\n0.336360 0.004007 0.291586 C\n0.662810 0.340151 0.288608 C\n0.338568 0.999765 0.706376 C\n0.995993 0.663640 0.708414 C\n0.659849 0.337190 0.711392 C\n0.024815 0.975185 0.500000 O\n0.078037 0.738598 0.784960 O\n0.170725 0.589467 0.348658 O\n0.083713 0.482638 0.687727 O\n0.350106 0.316539 0.026222 O\n0.238695 0.172179 0.349959 O\n0.479652 0.432641 0.699418 O\n0.175500 0.085129 0.773137 O\n0.261402 0.921963 0.215040 O\n0.436559 0.084717 0.692627 O\n0.590988 0.240981 0.352543 O\n0.738553 0.177614 0.786234 O\n0.410533 0.829275 0.651342 O\n0.517362 0.916287 0.312273 O\n0.683461 0.649894 0.973778 O\n0.827821 0.761305 0.650041 O\n0.567359 0.520348 0.300582 O\n0.914871 0.824500 0.226863 O\n0.915283 0.563441 0.307373 O\n0.759019 0.409012 0.647457 O\n0.822386 0.261447 0.213766 O\n",
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{
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{
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"structure_string": "Li2 Fe2 F6\n1.0\n5.809004 0.000000 0.000000\n0.000000 4.040656 0.000000\n0.000000 1.886242 5.237749\nLi Fe F\n2 2 6\ndirect\n0.750000 0.189460 0.436437 Li\n0.250000 0.810540 0.563563 Li\n0.250000 0.018291 0.997101 Fe\n0.750000 0.981709 0.002899 Fe\n0.250000 0.540339 0.936454 F\n0.492038 0.876856 0.297944 F\n0.007962 0.876856 0.297944 F\n0.992038 0.123144 0.702056 F\n0.507962 0.123144 0.702056 F\n0.750000 0.459661 0.063546 F\n",
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"formula_full": "Li2 Fe2 F6",
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{
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"created_at": "2022-09-04T14:41:10.783869Z",
"structure_string": "Ca10 Si3 S3 Cl2 O24\n1.0\n6.828000 0.000000 0.000000\n0.000000 9.774368 0.000000\n0.000000 4.820444 8.584416\nCa Si S Cl O\n10 3 3 2 24\ndirect\n0.000000 0.028123 0.739320 Ca\n0.000000 0.273933 0.961379 Ca\n0.255108 0.661089 0.686107 Ca\n0.744892 0.661089 0.686107 Ca\n0.500000 0.260461 0.754764 Ca\n0.000000 0.732901 0.253921 Ca\n0.740108 0.325279 0.354381 Ca\n0.259892 0.325279 0.354381 Ca\n0.500000 0.773800 0.959897 Ca\n0.500000 0.019198 0.267776 Ca\n0.500000 0.403456 0.975118 Si\n0.500000 0.963219 0.621012 Si\n0.000000 0.385633 0.586705 Si\n0.500000 0.629765 0.403687 S\n0.000000 0.031190 0.375178 S\n0.000000 0.580816 0.040854 S\n0.247240 0.992374 0.012115 Cl\n0.752760 0.992374 0.012115 Cl\n0.304116 0.906351 0.735111 O\n0.695884 0.906351 0.735111 O\n0.500000 0.597746 0.878832 O\n0.000000 0.636072 0.871063 O\n0.691081 0.356923 0.903759 O\n0.308919 0.356923 0.903759 O\n0.500000 0.857817 0.530298 O\n0.000000 0.859033 0.481569 O\n0.000000 0.512549 0.650999 O\n0.500000 0.541986 0.578253 O\n0.192815 0.268314 0.641642 O\n0.807185 0.268314 0.641642 O\n0.676620 0.730905 0.348551 O\n0.323380 0.730905 0.348551 O\n0.000000 0.472241 0.392724 O\n0.500000 0.517293 0.342312 O\n0.500000 0.150000 0.493490 O\n0.000000 0.119398 0.464675 O\n0.176469 0.639164 0.086048 O\n0.823531 0.639164 0.086048 O\n0.500000 0.322894 0.165908 O\n0.000000 0.404820 0.128746 O\n0.174630 0.082430 0.273047 O\n0.825370 0.082430 0.273047 O\n",
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"volume": 572.9186418831729,
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"formula_full": "Ca10 Si3 S3 Cl2 O24",
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}