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{
"id": "mp-1045459",
"created_at": "2022-09-04T14:48:10.450641Z",
"structure_string": "Ba4 Ca2 Cu6 F28\n1.0\n5.402710 0.010509 -0.005871\n-2.687597 6.907418 -0.189842\n-0.016834 -0.032153 14.894169\nBa Ca Cu F\n4 2 6 28\ndirect\n0.129215 0.385048 0.622145 Ba\n0.258212 0.386032 0.123321 Ba\n0.870719 0.614324 0.377801 Ba\n0.745934 0.615007 0.878644 Ba\n0.416804 0.999186 0.749986 Ca\n0.581446 0.996689 0.250463 Ca\n0.097185 0.238775 0.875814 Cu\n0.901685 0.759508 0.125147 Cu\n0.142041 0.239800 0.375575 Cu\n0.858480 0.759222 0.625839 Cu\n0.502252 0.001185 0.999672 Cu\n0.499604 0.999620 0.500633 Cu\n0.920631 0.979390 0.345572 F\n0.870812 0.263451 0.455649 F\n0.127639 0.735704 0.545218 F\n0.666118 0.494714 0.594751 F\n0.610147 0.111316 0.614593 F\n0.499646 0.888679 0.885310 F\n0.395512 0.256727 0.955479 F\n0.941937 0.016112 0.155684 F\n0.359007 0.318724 0.778963 F\n0.334658 0.503415 0.408099 F\n0.825879 0.246670 0.791603 F\n0.170746 0.503111 0.908445 F\n0.418628 0.244369 0.292158 F\n0.173618 0.751257 0.210563 F\n0.504068 0.113095 0.115165 F\n0.633946 0.679004 0.224783 F\n0.143448 0.837104 0.021483 F\n0.079340 0.020202 0.655792 F\n0.869337 0.168914 0.982288 F\n0.692101 0.832496 0.521982 F\n0.603311 0.739915 0.043902 F\n0.583360 0.753820 0.710060 F\n0.957913 0.317557 0.276981 F\n0.304620 0.165530 0.480127 F\n0.389540 0.888481 0.386740 F\n0.057545 0.979033 0.844630 F\n0.045920 0.681358 0.723860 F\n0.832255 0.499862 0.092630 F\n",
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},
{
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"structure_string": "Mg1 V4 P4 O20\n1.0\n4.922744 -0.003378 1.792524\n1.500723 9.528926 3.348553\n-0.047112 -0.016760 7.350080\nMg V P O\n1 4 4 20\ndirect\n0.000000 0.750000 0.750000 Mg\n0.036279 0.481241 0.017771 V\n0.000000 0.750000 0.250000 V\n0.500000 0.249999 0.750000 V\n0.963722 0.018759 0.482229 V\n0.599946 0.052504 0.186220 P\n0.400055 0.447497 0.313780 P\n0.352783 0.944323 0.813401 P\n0.647218 0.555678 0.686599 P\n0.290653 0.069627 0.289696 O\n0.242663 0.400058 0.211504 O\n0.035271 0.834394 0.425739 O\n0.271930 0.854966 0.031450 O\n0.285401 0.602218 0.320865 O\n0.296892 0.102788 0.802250 O\n0.358306 0.351730 0.529226 O\n0.197727 0.339287 0.906437 O\n0.757338 0.099942 0.288496 O\n0.180669 0.918335 0.695504 O\n0.709348 0.430373 0.210305 O\n0.336456 0.596900 0.780769 O\n0.802272 0.160713 0.593564 O\n0.641693 0.148270 0.970775 O\n0.819331 0.581666 0.804496 O\n0.714600 0.897781 0.179135 O\n0.728070 0.645035 0.468550 O\n0.964730 0.665605 0.074261 O\n0.663545 0.903099 0.719230 O\n0.703109 0.397212 0.697750 O\n",
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"elements": [
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"formula_full": "Mg1 V4 P4 O20",
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"spacegroup": 2
},
{
"id": "mp-557072",
"created_at": "2022-09-04T14:48:10.430800Z",
"structure_string": "Ba6 Ti2 Nb8 O30\n1.0\n12.690561 0.000000 0.000000\n0.000000 12.690561 0.000000\n0.000000 0.000000 4.134403\nBa Ti Nb O\n6 2 8 30\ndirect\n0.836766 0.663234 0.979399 Ba\n0.163234 0.336766 0.979399 Ba\n0.000000 0.000000 0.986832 Ba\n0.336766 0.836766 0.979399 Ba\n0.663234 0.163234 0.979399 Ba\n0.500000 0.500000 0.986832 Ba\n0.500000 0.000000 0.451440 Ti\n0.000000 0.500000 0.451440 Ti\n0.716660 0.426595 0.468092 Nb\n0.573405 0.716660 0.468092 Nb\n0.783340 0.926595 0.468092 Nb\n0.283340 0.573405 0.468092 Nb\n0.926595 0.216660 0.468092 Nb\n0.216660 0.073405 0.468092 Nb\n0.073405 0.783340 0.468092 Nb\n0.426595 0.283340 0.468092 Nb\n0.075145 0.791413 0.014136 O\n0.568285 0.359617 0.513762 O\n0.431715 0.640383 0.513762 O\n0.924855 0.208587 0.014136 O\n0.424855 0.291413 0.014136 O\n0.500000 0.000000 0.029255 O\n0.000000 0.500000 0.029255 O\n0.506257 0.154664 0.514182 O\n0.781424 0.281424 0.511993 O\n0.359617 0.431715 0.513762 O\n0.208587 0.075145 0.014136 O\n0.718576 0.781424 0.511993 O\n0.575145 0.708587 0.014136 O\n0.654664 0.006257 0.514182 O\n0.291413 0.575145 0.014136 O\n0.640383 0.568285 0.513762 O\n0.140383 0.931715 0.513762 O\n0.845336 0.506257 0.514182 O\n0.708587 0.424855 0.014136 O\n0.859617 0.068285 0.513762 O\n0.345336 0.993743 0.514182 O\n0.993743 0.654664 0.514182 O\n0.068285 0.140383 0.513762 O\n0.154664 0.493743 0.514182 O\n0.791413 0.924855 0.014136 O\n0.931715 0.859617 0.513762 O\n0.006257 0.345336 0.514182 O\n0.493743 0.845336 0.514182 O\n0.218576 0.718576 0.511993 O\n0.281424 0.218576 0.511993 O\n",
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"density": 5.344196750680942,
"density_atomic": 0.0690849396614379,
"volume": 665.84700262359,
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"formula_full": "Ba6 Ti2 Nb8 O30",
"formula_reduced": "Ba3TiNb4O15",
"formula_anonymous": "AB3C4D15",
"energy": -406.76293547000006,
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"spacegroup": 100
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{
"id": "mp-1103967",
"created_at": "2022-09-04T14:48:10.434845Z",
"structure_string": "Mn1 Re2 O10\n1.0\n0.191880 0.000000 -5.664239\n0.000000 -5.830872 0.000000\n-7.393401 2.915436 2.910752\nMn Re O\n1 2 10\ndirect\n0.000000 0.000000 0.000000 Mn\n0.300681 0.634287 0.268574 Re\n0.699319 0.365713 0.731426 Re\n0.273120 0.813969 0.130565 O\n0.273120 0.316596 0.130565 O\n0.726880 0.186031 0.869435 O\n0.726880 0.683404 0.869435 O\n0.595145 0.726269 0.452538 O\n0.404855 0.273731 0.547462 O\n0.100783 0.907143 0.814286 O\n0.899217 0.092857 0.185714 O\n0.056805 0.673253 0.346506 O\n0.943195 0.326747 0.653494 O\n",
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"elements": [
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],
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"density": 4.0481336416736,
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"volume": 240.92857095801895,
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"formula_full": "Mn1 Re2 O10",
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"formula_anonymous": "AB2C10",
"energy": -104.61674976,
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},
{
"id": "mp-757860",
"created_at": "2022-09-04T14:48:10.437774Z",
"structure_string": "K6 W12 O39\n1.0\n3.886328 0.000000 0.000000\n-0.002102 15.991320 0.000000\n-0.008547 -7.981309 13.883741\nK W O\n6 12 39\ndirect\n0.500249 0.997971 0.999092 K\n0.472812 0.193983 0.504746 K\n0.473052 0.314166 0.810159 K\n0.526922 0.685665 0.182672 K\n0.527557 0.814490 0.501628 K\n0.527812 0.498820 0.314613 K\n0.969264 0.729541 0.819841 W\n0.978263 0.363033 0.454759 W\n0.975431 0.548389 0.908790 W\n0.972303 0.090335 0.267920 W\n0.025730 0.822746 0.087994 W\n0.976560 0.086746 0.637968 W\n0.023266 0.911266 0.361144 W\n0.972428 0.177491 0.910677 W\n0.028295 0.909498 0.734102 W\n0.022616 0.450770 0.087754 W\n0.027273 0.637366 0.549505 W\n0.026561 0.267242 0.178148 W\n0.003510 0.818298 0.968546 O\n0.489937 0.734851 0.829056 O\n0.995513 0.654798 0.688992 O\n0.000998 0.500317 0.500403 O\n0.990517 0.622605 0.844576 O\n0.488402 0.362007 0.441220 O\n0.487752 0.558684 0.922340 O\n0.983581 0.361508 0.563611 O\n0.002910 0.150488 0.182010 O\n0.990111 0.221273 0.377550 O\n0.981393 0.431031 0.806939 O\n0.490339 0.095190 0.266890 O\n0.996431 0.968957 0.151965 O\n0.985133 0.194905 0.630274 O\n0.998672 0.039131 0.349887 O\n0.998781 0.310301 0.960721 O\n0.509138 0.829699 0.095996 O\n0.487953 0.077947 0.637511 O\n0.989363 0.157218 0.778203 O\n0.999797 0.999051 0.499984 O\n0.010875 0.842854 0.222107 O\n0.512032 0.920980 0.362936 O\n0.490434 0.171509 0.904361 O\n0.001309 0.690931 0.040003 O\n0.001107 0.960977 0.651576 O\n0.015006 0.803628 0.369899 O\n0.003936 0.031852 0.848953 O\n0.510265 0.904969 0.733831 O\n0.001088 0.501912 0.001992 O\n0.015579 0.565692 0.196697 O\n0.012069 0.778936 0.620474 O\n0.998162 0.849196 0.817497 O\n0.013711 0.630625 0.433971 O\n0.512082 0.441493 0.079154 O\n0.513099 0.638708 0.557203 O\n0.010389 0.378316 0.156317 O\n0.002397 0.349315 0.309188 O\n0.509470 0.265837 0.170345 O\n0.996162 0.182240 0.030892 O\n",
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{
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"formula_full": "Ti3 Ni3 P6 O24",
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"spacegroup": 146
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{
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"structure_string": "Ti1 Be1 Cu2\n1.0\n-7.967434 0.000000 -4.600000\n-7.799430 0.040588 4.309009\n-5.274755 7.181448 -0.063857\nTi Be Cu\n1 1 2\ndirect\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.000000 Be\n0.771684 0.000000 0.000000 Cu\n0.228316 0.000000 0.000000 Cu\n",
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{
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"structure_string": "Tb1 Co2 B2 C1\n1.0\n-1.774477 1.774477 5.139977\n1.774477 -1.774477 5.139977\n1.774477 1.774477 -5.139977\nTb Co B C\n1 2 2 1\ndirect\n0.500000 0.500000 0.000000 Tb\n0.250000 0.750000 0.500000 Co\n0.750000 0.250000 0.500000 Co\n0.146107 0.146107 0.000000 B\n0.853893 0.853893 0.000000 B\n0.000000 0.000000 0.000000 C\n",
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{
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{
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"structure_string": "Li1 Cd1 In2\n1.0\n-5.700812 5.964056 8.443478\n5.700812 -5.964056 8.443478\n5.700812 5.964056 -8.443478\nLi Cd In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Cd\n0.000000 0.248840 0.248840 In\n0.000000 0.751160 0.751160 In\n",
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{
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"structure_string": "Si12 O24\n1.0\n6.184689 -10.712196 0.000000\n6.184689 10.712196 0.000000\n0.000000 0.000000 5.136851\nSi O\n12 24\ndirect\n0.372166 0.859946 0.518924 Si\n0.627834 0.487780 0.018924 Si\n0.140054 0.512220 0.518924 Si\n0.512220 0.372166 0.481076 Si\n0.859946 0.372166 0.018924 Si\n0.512220 0.140054 0.018924 Si\n0.487780 0.627834 0.518924 Si\n0.859946 0.487780 0.481076 Si\n0.140054 0.627834 0.981076 Si\n0.627834 0.140054 0.481076 Si\n0.372166 0.512220 0.981076 Si\n0.487780 0.859946 0.981076 Si\n0.000000 0.500000 0.000000 O\n0.395808 0.604192 0.750000 O\n0.199326 0.398653 0.750000 O\n0.604192 0.208384 0.250000 O\n0.398653 0.199326 0.250000 O\n0.401420 0.598580 0.250000 O\n0.604192 0.395808 0.250000 O\n0.500000 0.500000 0.000000 O\n0.598580 0.401420 0.750000 O\n0.800674 0.601347 0.250000 O\n0.401420 0.802840 0.250000 O\n0.208384 0.604192 0.750000 O\n0.601347 0.800674 0.750000 O\n0.500000 0.000000 0.000000 O\n0.197160 0.598580 0.250000 O\n0.802840 0.401420 0.750000 O\n0.598580 0.197160 0.750000 O\n0.199326 0.800674 0.750000 O\n0.800674 0.199326 0.250000 O\n0.500000 0.000000 0.500000 O\n0.791616 0.395808 0.250000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.395808 0.791616 0.750000 O\n",
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{
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"structure_string": "Mo6 N4 O22\n1.0\n0.000000 10.911688 0.000000\n-0.079149 0.000000 7.927706\n11.266054 0.000000 -3.491452\nMo N O\n6 4 22\ndirect\n0.494574 0.991480 0.212801 Mo\n0.994574 0.008520 0.787199 Mo\n0.505426 0.008520 0.787199 Mo\n0.005426 0.991480 0.212801 Mo\n0.250000 0.307131 0.148592 Mo\n0.750000 0.692869 0.851408 Mo\n0.604436 0.836991 0.858537 N\n0.104436 0.163009 0.141463 N\n0.395564 0.163009 0.141463 N\n0.895564 0.836991 0.858537 N\n0.510466 0.160266 0.106626 O\n0.010466 0.839734 0.893374 O\n0.489534 0.839734 0.893374 O\n0.989534 0.160266 0.106626 O\n0.250000 0.423795 0.324849 O\n0.750000 0.576205 0.675151 O\n0.250000 0.438284 0.058987 O\n0.750000 0.561716 0.941013 O\n0.488319 0.764164 0.146128 O\n0.988319 0.235836 0.853872 O\n0.511681 0.235836 0.853872 O\n0.011681 0.764164 0.146128 O\n0.534198 0.071312 0.363150 O\n0.034198 0.928688 0.636850 O\n0.465802 0.928688 0.636850 O\n0.965802 0.071312 0.363150 O\n0.495224 0.751886 0.432567 O\n0.995224 0.248114 0.567433 O\n0.504776 0.248114 0.567433 O\n0.004776 0.751886 0.432567 O\n0.250000 0.566630 0.410403 O\n0.750000 0.433370 0.589597 O\n",
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}
]
}