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{
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{
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{
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"structure_string": "Ti8 Ni2 P8 O40\n1.0\n7.288587 0.000000 0.000000\n0.000000 7.443167 0.000000\n0.000000 7.349403 12.959014\nTi Ni P O\n8 2 8 40\ndirect\n0.222755 0.720486 0.633457 Ti\n0.245654 0.262276 0.620174 Ti\n0.754346 0.737724 0.379826 Ti\n0.777245 0.279514 0.366543 Ti\n0.254346 0.262276 0.120174 Ti\n0.277245 0.720486 0.133457 Ti\n0.722755 0.279514 0.866543 Ti\n0.745654 0.737724 0.879826 Ti\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.623133 0.505986 0.620132 P\n0.868322 0.996953 0.629273 P\n0.131678 0.003047 0.370727 P\n0.376867 0.494014 0.379868 P\n0.631678 0.996953 0.129273 P\n0.876867 0.505986 0.120132 P\n0.123133 0.494014 0.879868 P\n0.368322 0.003047 0.870727 P\n0.735326 0.412379 0.721663 O\n0.756776 0.914754 0.728621 O\n0.175381 0.495385 0.622853 O\n0.980462 0.822418 0.625767 O\n0.350440 0.005270 0.597348 O\n0.502820 0.335650 0.621794 O\n0.501079 0.686850 0.612675 O\n0.002907 0.164220 0.618730 O\n0.756984 0.594232 0.529970 O\n0.736279 0.096306 0.534527 O\n0.263721 0.903694 0.465473 O\n0.243016 0.405768 0.470030 O\n0.997093 0.835780 0.381270 O\n0.498921 0.313150 0.387325 O\n0.497180 0.664350 0.378206 O\n0.649560 0.994730 0.402652 O\n0.019538 0.177582 0.374233 O\n0.824619 0.504615 0.377147 O\n0.243224 0.085246 0.271379 O\n0.264674 0.587621 0.278337 O\n0.743224 0.914754 0.228621 O\n0.764674 0.412379 0.221663 O\n0.149560 0.005270 0.097348 O\n0.997180 0.335650 0.121794 O\n0.324619 0.495385 0.122853 O\n0.519538 0.822418 0.125767 O\n0.497093 0.164220 0.118730 O\n0.998921 0.686850 0.112675 O\n0.763721 0.096306 0.034527 O\n0.743016 0.594232 0.029970 O\n0.256984 0.405768 0.970030 O\n0.236279 0.903694 0.965473 O\n0.001079 0.313150 0.887325 O\n0.502907 0.835780 0.881270 O\n0.480462 0.177582 0.874233 O\n0.675381 0.504615 0.877147 O\n0.002820 0.664350 0.878206 O\n0.850440 0.994730 0.902652 O\n0.235326 0.587621 0.778337 O\n0.256776 0.085246 0.771379 O\n",
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"formula_full": "Ti8 Ni2 P8 O40",
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{
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"created_at": "2022-09-04T14:42:07.076765Z",
"structure_string": "Ca4 V4 Cu4 H4 O20\n1.0\n5.857964 0.000000 0.000000\n0.000000 7.443048 0.000000\n0.000000 0.000000 9.533743\nCa V Cu H O\n4 4 4 4 20\ndirect\n0.477971 0.129403 0.319298 Ca\n0.022029 0.870597 0.819298 Ca\n0.522029 0.629403 0.180702 Ca\n0.977971 0.370597 0.680702 Ca\n0.012261 0.383364 0.336583 V\n0.487739 0.616636 0.836583 V\n0.987739 0.883364 0.163417 V\n0.512261 0.116636 0.663417 V\n0.253713 0.253173 0.998579 Cu\n0.246287 0.746827 0.498579 Cu\n0.746287 0.753173 0.501421 Cu\n0.753713 0.246827 0.001421 Cu\n0.987935 0.512995 0.982941 H\n0.512065 0.487005 0.482941 H\n0.012065 0.012995 0.517059 H\n0.487935 0.987005 0.017059 H\n0.069753 0.202600 0.444214 O\n0.430247 0.797400 0.944214 O\n0.930247 0.702600 0.055786 O\n0.569753 0.297400 0.555786 O\n0.247466 0.395190 0.226266 O\n0.252534 0.604810 0.726266 O\n0.752534 0.895190 0.273734 O\n0.747466 0.104810 0.773734 O\n0.007521 0.067504 0.041259 O\n0.492479 0.932496 0.541259 O\n0.992479 0.567504 0.458741 O\n0.507521 0.432496 0.958741 O\n0.499821 0.105941 0.067121 O\n0.000179 0.894059 0.567121 O\n0.500179 0.605941 0.432879 O\n0.999821 0.394059 0.932879 O\n0.257943 0.139509 0.755483 O\n0.242057 0.860491 0.255483 O\n0.742057 0.639509 0.744517 O\n0.757943 0.360491 0.244517 O\n",
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"formula_full": "Ca4 V4 Cu4 H4 O20",
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{
"id": "mp-721856",
"created_at": "2022-09-04T14:42:07.746240Z",
"structure_string": "K4 Ti2 O4 F8\n1.0\n4.020736 -4.717996 0.000000\n4.020736 4.717996 0.000000\n0.000000 0.000000 7.596089\nK Ti O F\n4 2 4 8\ndirect\n0.947832 0.500986 0.250000 K\n0.499014 0.052168 0.750000 K\n0.052168 0.499014 0.750000 K\n0.500986 0.947832 0.250000 K\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.989798 0.989798 0.250000 O\n0.010202 0.010202 0.750000 O\n0.443347 0.443347 0.250000 O\n0.556653 0.556653 0.750000 O\n0.794568 0.205432 0.500000 F\n0.794568 0.205432 0.000000 F\n0.205432 0.794568 0.500000 F\n0.205432 0.794568 0.000000 F\n0.242350 0.242350 0.493503 F\n0.757650 0.757650 0.506497 F\n0.242350 0.242350 0.006497 F\n0.757650 0.757650 0.993503 F\n",
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"formula_full": "K4 Ti2 O4 F8",
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{
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"structure_string": "Sc2 Tl1 Au1\n1.0\n-5.584962 6.442524 8.859649\n5.584962 -6.442524 8.859649\n5.584962 6.442524 -8.859649\nSc Tl Au\n2 1 1\ndirect\n0.000000 0.238673 0.238673 Sc\n0.000000 0.761327 0.761327 Sc\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Au\n",
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{
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"structure_string": "Li12 Mn4 B8 O24\n1.0\n6.160202 0.000000 0.000000\n0.000000 9.263453 0.000000\n0.000000 3.851273 8.442690\nLi Mn B O\n12 4 8 24\ndirect\n0.262177 0.387757 0.987324 Li\n0.935216 0.289101 0.185066 Li\n0.762177 0.612243 0.512676 Li\n0.725026 0.120786 0.080347 Li\n0.564784 0.289101 0.685066 Li\n0.225026 0.879214 0.419653 Li\n0.774974 0.120786 0.580347 Li\n0.435216 0.710899 0.314934 Li\n0.274974 0.879214 0.919653 Li\n0.237823 0.387757 0.487324 Li\n0.064784 0.710899 0.814934 Li\n0.737823 0.612243 0.012676 Li\n0.466852 0.227027 0.290445 Mn\n0.033148 0.227027 0.790445 Mn\n0.966852 0.772973 0.209555 Mn\n0.533148 0.772973 0.709555 Mn\n0.353133 0.553169 0.681081 B\n0.853133 0.446831 0.818919 B\n0.800999 0.944764 0.414411 B\n0.300999 0.055236 0.085589 B\n0.699001 0.944764 0.914411 B\n0.199001 0.055236 0.585589 B\n0.146867 0.553169 0.181081 B\n0.646867 0.446831 0.318919 B\n0.808094 0.588295 0.819694 O\n0.329540 0.587058 0.813732 O\n0.445897 0.684729 0.553097 O\n0.945897 0.315271 0.946903 O\n0.829540 0.412942 0.686268 O\n0.725587 0.924539 0.563618 O\n0.404634 0.182273 0.101214 O\n0.308094 0.411705 0.680306 O\n0.781298 0.092666 0.294561 O\n0.281298 0.907334 0.205439 O\n0.904634 0.817727 0.398786 O\n0.225587 0.075461 0.936382 O\n0.774413 0.924539 0.063618 O\n0.095366 0.182273 0.601214 O\n0.718702 0.092666 0.794561 O\n0.218702 0.907334 0.705439 O\n0.691906 0.588295 0.319694 O\n0.595366 0.817727 0.898786 O\n0.274413 0.075461 0.436382 O\n0.170460 0.587058 0.313732 O\n0.054103 0.684729 0.053097 O\n0.554103 0.315271 0.446903 O\n0.670460 0.412942 0.186268 O\n0.191906 0.411705 0.180306 O\n",
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"formula_full": "Li12 Mn4 B8 O24",
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{
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"created_at": "2022-09-04T14:42:07.765662Z",
"structure_string": "Sr4 La1 Mn5 O13\n1.0\n3.893920 0.000000 0.000000\n0.000000 8.795782 0.000000\n0.000000 0.093579 8.842713\nSr La Mn O\n4 1 5 13\ndirect\n0.500000 0.887698 0.284592 Sr\n0.500000 0.116793 0.717246 Sr\n0.500000 0.280335 0.117503 Sr\n0.500000 0.496172 0.497154 Sr\n0.500000 0.722039 0.883038 La\n0.000000 0.002628 0.000941 Mn\n0.000000 0.803300 0.592016 Mn\n0.000000 0.196309 0.405514 Mn\n0.000000 0.595907 0.193705 Mn\n0.000000 0.403121 0.806813 Mn\n0.000000 0.776277 0.060104 O\n0.000000 0.217823 0.927728 O\n0.000000 0.071157 0.225462 O\n0.000000 0.919610 0.778166 O\n0.500000 0.584816 0.152649 O\n0.500000 0.428262 0.839954 O\n0.500000 0.828393 0.585396 O\n0.500000 0.167287 0.423037 O\n0.000000 0.607982 0.725591 O\n0.000000 0.399493 0.286802 O\n0.000000 0.707918 0.397184 O\n0.000000 0.294480 0.602049 O\n0.500000 0.992199 0.997358 O\n",
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{
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"structure_string": "Cd4 Tc4 O12\n1.0\n5.457801 0.000000 0.000000\n0.000000 5.548414 0.000000\n0.000000 0.000000 7.891164\nCd Tc O\n4 4 12\ndirect\n0.507897 0.545410 0.250000 Cd\n0.992103 0.045410 0.250000 Cd\n0.492103 0.454590 0.750000 Cd\n0.007897 0.954590 0.750000 Cd\n0.000000 0.500000 0.000000 Tc\n0.500000 0.000000 0.500000 Tc\n0.000000 0.500000 0.500000 Tc\n0.500000 0.000000 0.000000 Tc\n0.806535 0.804545 0.053789 O\n0.693465 0.304545 0.446211 O\n0.193465 0.195455 0.553789 O\n0.306535 0.695455 0.946211 O\n0.193465 0.195455 0.946211 O\n0.306535 0.695455 0.553789 O\n0.806535 0.804545 0.446211 O\n0.693465 0.304545 0.053789 O\n0.399014 0.956636 0.250000 O\n0.100986 0.456636 0.250000 O\n0.600986 0.043364 0.750000 O\n0.899014 0.543364 0.750000 O\n",
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{
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"formula_full": "Zn2 Cr3 Ga1 Se8",
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{
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"structure_string": "Mn12 O17 F7\n1.0\n4.569456 0.032547 0.046479\n0.036781 5.578070 -0.000666\n0.157838 -0.003904 15.105411\nMn O F\n12 17 7\ndirect\n0.021480 0.164864 0.410575 Mn\n0.016151 0.832293 0.245732 Mn\n0.014027 0.165104 0.082211 Mn\n0.025524 0.165152 0.743458 Mn\n0.016437 0.837133 0.576678 Mn\n0.041772 0.844568 0.915499 Mn\n0.494121 0.361038 0.586569 Mn\n0.486559 0.353639 0.924329 Mn\n0.491289 0.363831 0.255058 Mn\n0.494645 0.634484 0.088748 Mn\n0.493945 0.634060 0.420712 Mn\n0.482680 0.636591 0.748788 Mn\n0.228107 0.109376 0.300522 O\n0.228974 0.109715 0.631589 O\n0.222502 0.109948 0.972253 O\n0.226975 0.886147 0.136328 O\n0.229894 0.888388 0.466789 O\n0.238039 0.893606 0.798621 O\n0.275487 0.400216 0.148525 O\n0.273770 0.598360 0.315541 O\n0.276089 0.400174 0.480537 O\n0.269384 0.599603 0.645191 O\n0.275574 0.405926 0.814437 O\n0.277659 0.604918 0.981719 O\n0.727495 0.386898 0.027956 O\n0.725666 0.610990 0.194878 O\n0.726668 0.384059 0.360565 O\n0.725707 0.613220 0.526826 O\n0.720882 0.383551 0.693329 O\n0.739433 0.629007 0.857292 F\n0.750741 0.125454 0.192444 F\n0.755350 0.127315 0.523105 F\n0.755500 0.870263 0.357974 F\n0.748693 0.872670 0.026709 F\n0.764862 0.126312 0.859183 F\n0.757921 0.871127 0.689330 F\n",
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"spacegroup": 1
},
{
"id": "mp-1105900",
"created_at": "2022-09-04T14:42:08.936457Z",
"structure_string": "Ba2 Ho2 Co4 O12\n1.0\n-3.780941 0.000000 0.000000\n0.000000 0.000000 -7.885730\n0.000000 -7.826658 0.000000\nBa Ho Co O\n2 2 4 12\ndirect\n0.500000 0.000000 0.247323 Ba\n0.500000 0.000000 0.752677 Ba\n0.500000 0.500000 0.232048 Ho\n0.500000 0.500000 0.767952 Ho\n0.000000 0.742019 0.500000 Co\n0.000000 0.257981 0.500000 Co\n0.000000 0.743645 0.000000 Co\n0.000000 0.256355 0.000000 Co\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.709242 0.000000 O\n0.500000 0.290758 0.000000 O\n0.500000 0.728332 0.500000 O\n0.500000 0.271668 0.500000 O\n0.000000 0.711723 0.243350 O\n0.000000 0.711723 0.756650 O\n0.000000 0.288277 0.756650 O\n0.000000 0.288277 0.243350 O\n",
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"elements": [
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"density": 7.34533679668121,
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"volume": 233.3555640634799,
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"formula_full": "Ba2 Ho2 Co4 O12",
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]
}