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{
"id": "mp-1206380",
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"structure_string": "Pr2 Cu4 Sn5\n1.0\n-2.265524 2.265524 12.300948\n2.265524 -2.265524 12.300948\n2.265524 2.265524 -12.300948\nPr Cu Sn\n2 4 5\ndirect\n0.998381 0.998381 0.000000 Pr\n0.681487 0.681487 0.000000 Pr\n0.591122 0.091122 0.500000 Cu\n0.091122 0.591122 0.500000 Cu\n0.130387 0.130387 0.000000 Cu\n0.227138 0.227138 0.000000 Cu\n0.785090 0.285090 0.500000 Sn\n0.285090 0.785090 0.500000 Sn\n0.901949 0.401949 0.500000 Sn\n0.401949 0.901949 0.500000 Sn\n0.532284 0.532284 0.000000 Sn\n",
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{
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"structure_string": "K4 Be4 Co2 O12 F16\n1.0\n-5.793113 0.000000 1.479646\n0.157200 0.000000 -8.134076\n0.000000 -11.400819 0.000000\nK Be Co O F\n4 4 2 12 16\ndirect\n0.856584 0.615233 0.149558 K\n0.143416 0.384767 0.850442 K\n0.143416 0.884767 0.649558 K\n0.856584 0.115233 0.350442 K\n0.747780 0.600029 0.850244 Be\n0.252220 0.399971 0.149756 Be\n0.252220 0.899971 0.350244 Be\n0.747780 0.100029 0.649756 Be\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.777174 0.995822 0.935543 O\n0.222826 0.004178 0.064457 O\n0.222826 0.504178 0.435543 O\n0.777174 0.495822 0.564457 O\n0.455177 0.651669 0.606040 O\n0.544823 0.348331 0.393960 O\n0.544823 0.848331 0.106040 O\n0.455177 0.151669 0.893960 O\n0.339837 0.852032 0.897233 O\n0.660163 0.147968 0.102767 O\n0.660163 0.647968 0.397233 O\n0.339837 0.352032 0.602767 O\n0.915722 0.592404 0.747139 F\n0.084278 0.407596 0.252861 F\n0.084278 0.907596 0.247139 F\n0.915722 0.092404 0.752861 F\n0.871511 0.754698 0.934896 F\n0.128489 0.245302 0.065104 F\n0.128489 0.745302 0.434896 F\n0.871511 0.254698 0.565104 F\n0.716878 0.940699 0.570728 F\n0.283122 0.059301 0.429272 F\n0.283122 0.559301 0.070728 F\n0.716878 0.440699 0.929272 F\n0.517438 0.627765 0.802558 F\n0.482562 0.372235 0.197442 F\n0.482562 0.872235 0.302558 F\n0.517438 0.127765 0.697442 F\n",
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"formula_full": "K4 Be4 Co2 O12 F16",
"formula_reduced": "K2Be2Co(O3F4)2",
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"spacegroup": 14
},
{
"id": "mp-861588",
"created_at": "2022-09-04T14:39:19.799163Z",
"structure_string": "Pr2 Cu1 Ru1\n1.0\n0.000000 3.582897 3.582897\n3.582897 0.000000 3.582897\n3.582897 3.582897 0.000000\nPr Cu Ru\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.250000 Pr\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Ru\n",
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"density": 8.058807235971228,
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"volume": 91.9883789866681,
"volume_molar": 13.849174163548536,
"formula_full": "Pr2 Cu1 Ru1",
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"spacegroup": 225
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{
"id": "mp-1224457",
"created_at": "2022-09-04T14:39:20.515198Z",
"structure_string": "In2 Ni7 B1\n1.0\n4.118887 0.000000 0.000000\n0.000000 4.118887 0.000000\n0.000000 0.000000 8.191630\nIn Ni B\n2 7 1\ndirect\n0.000000 0.000000 0.998088 In\n0.000000 0.000000 0.501912 In\n0.500000 0.500000 0.027425 Ni\n0.500000 0.500000 0.472575 Ni\n0.500000 0.000000 0.250000 Ni\n0.500000 0.000000 0.750000 Ni\n0.000000 0.500000 0.250000 Ni\n0.000000 0.500000 0.750000 Ni\n0.500000 0.500000 0.750000 Ni\n0.500000 0.500000 0.250000 B\n",
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"density": 7.782168436514485,
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"volume": 138.9728879978117,
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"formula_full": "In2 Ni7 B1",
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"energy": -49.73432498999999,
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},
{
"id": "mp-1075362",
"created_at": "2022-09-04T14:39:20.515657Z",
"structure_string": "Mg10 Si12\n1.0\n1.980685 14.443456 0.000000\n-1.980685 14.443456 0.000000\n0.000000 0.627801 7.080855\nMg Si\n10 12\ndirect\n0.078448 0.078448 0.743527 Mg\n0.832128 0.832128 0.031687 Mg\n0.961663 0.961663 0.271523 Mg\n0.247942 0.247942 0.860923 Mg\n0.656218 0.656218 0.903690 Mg\n0.537432 0.537432 0.076694 Mg\n0.354644 0.354644 0.734360 Mg\n0.289453 0.289453 0.342246 Mg\n0.615970 0.615970 0.413102 Mg\n0.498460 0.498460 0.592273 Mg\n0.048504 0.048504 0.373965 Si\n0.106099 0.106099 0.111613 Si\n0.797413 0.797413 0.649464 Si\n0.857635 0.857635 0.385259 Si\n0.409639 0.409639 0.422526 Si\n0.173157 0.173157 0.592620 Si\n0.732303 0.732303 0.166188 Si\n0.428064 0.428064 0.988923 Si\n0.983516 0.983516 0.897501 Si\n0.181892 0.181892 0.223657 Si\n0.722637 0.722637 0.533242 Si\n0.922834 0.922834 0.685018 Si\n",
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"elements": [
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"volume": 405.13730249828455,
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"formula_full": "Mg10 Si12",
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"spacegroup": 8
},
{
"id": "mp-1522436",
"created_at": "2022-09-04T14:39:20.520929Z",
"structure_string": "Ba2 Sr2 Eu2 Bi2 O12\n1.0\n6.107934 0.004109 0.007533\n0.009303 6.225731 -0.010658\n0.017647 -0.007805 8.709119\nBa Sr Eu Bi O\n2 2 2 2 12\ndirect\n0.990546 0.040106 0.249712 Ba\n0.009454 0.959894 0.750288 Ba\n0.511664 0.547345 0.250942 Sr\n0.488336 0.452655 0.749058 Sr\n0.500000 0.000000 0.000000 Eu\n-0.000000 0.500000 0.500000 Eu\n-0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.201633 0.221434 0.956065 O\n0.306888 0.714228 0.547004 O\n0.798367 0.778566 0.043935 O\n0.693112 0.285772 0.452996 O\n0.284518 0.696079 0.950989 O\n0.220331 0.204330 0.540656 O\n0.715482 0.303921 0.049011 O\n0.779669 0.795670 0.459344 O\n0.426053 0.963287 0.259305 O\n0.094079 0.485071 0.239883 O\n0.573947 0.036713 0.740695 O\n0.905921 0.514929 0.760117 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Ba2 Sr2 Eu2 Bi2 O12",
"formula_reduced": "BaSrEuBiO6",
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{
"id": "mp-1644852",
"created_at": "2022-09-04T14:39:20.528462Z",
"structure_string": "Li8 Co10 Sn2 O24\n1.0\n2.554739 4.444038 -0.432472\n-5.078015 -0.030896 0.214479\n1.708044 2.956676 19.548388\nLi Co Sn O\n8 10 2 24\ndirect\n0.208134 0.336634 0.370411 Li\n0.715929 0.345333 0.869651 Li\n0.632432 0.338972 0.129866 Li\n0.128685 0.338108 0.630053 Li\n0.871392 0.664654 0.370541 Li\n0.371269 0.661318 0.870934 Li\n0.294247 0.667378 0.128801 Li\n0.788058 0.661131 0.629798 Li\n0.748655 0.997664 0.750098 Co\n0.584985 0.666871 0.249622 Co\n0.083285 0.666535 0.750041 Co\n0.918349 0.333127 0.249684 Co\n0.416512 0.333220 0.750063 Co\n0.250151 0.999998 0.250067 Co\n0.831212 0.666735 0.500117 Co\n0.332757 0.665155 0.999920 Co\n0.667881 0.334861 0.999662 Co\n0.164842 0.333523 0.500202 Co\n0.995843 0.997487 0.000148 Sn\n0.503167 0.000407 0.500039 Sn\n0.912413 0.000188 0.298120 O\n0.408564 0.996049 0.797771 O\n0.589571 0.000028 0.201854 O\n0.086941 0.995369 0.702455 O\n0.331301 0.989027 0.053303 O\n0.825562 0.998921 0.557617 O\n0.170437 0.002042 0.445172 O\n0.661880 0.992677 0.943998 O\n0.637270 0.649644 0.057981 O\n0.137558 0.649881 0.556202 O\n0.519727 0.655073 0.442588 O\n0.008720 0.650387 0.942682 O\n0.990597 0.350908 0.056389 O\n0.486204 0.348787 0.556718 O\n0.863849 0.346098 0.442649 O\n0.358559 0.357499 0.945069 O\n0.298787 0.334425 0.198012 O\n0.780392 0.359930 0.699413 O\n0.963894 0.664606 0.198102 O\n0.417152 0.643847 0.699543 O\n0.536252 0.336502 0.301651 O\n0.079991 0.360630 0.800826 O\n0.200187 0.663849 0.301715 O\n0.726409 0.644523 0.800454 O\n",
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"formula_full": "Li8 Co10 Sn2 O24",
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{
"id": "mp-1034107",
"created_at": "2022-09-04T14:39:20.540578Z",
"structure_string": "Rb1 Mg14 Sb1 O16\n1.0\n8.758596 0.000000 0.000000\n0.000000 8.891654 0.000000\n0.000000 0.000000 4.523985\nRb Mg Sb O\n1 14 1 16\ndirect\n-0.000000 0.000000 0.000000 Rb\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.238686 0.500000 Mg\n-0.000000 0.761314 0.500000 Mg\n0.500000 0.247527 0.500000 Mg\n0.500000 0.752473 0.500000 Mg\n0.255908 0.000000 0.500000 Mg\n0.261202 0.500000 0.500000 Mg\n0.744092 0.000000 0.500000 Mg\n0.738798 0.500000 0.500000 Mg\n0.260715 0.243724 0.000000 Mg\n0.260715 0.756276 0.000000 Mg\n0.739285 0.243724 0.000000 Mg\n0.739285 0.756276 -0.000000 Mg\n-0.000000 0.500000 0.000000 Sb\n0.281439 0.000000 0.000000 O\n0.266087 0.500000 0.000000 O\n0.718561 0.000000 0.000000 O\n0.733913 0.500000 0.000000 O\n0.249908 0.251216 0.500000 O\n0.249908 0.748784 0.500000 O\n0.750092 0.251216 0.500000 O\n0.750092 0.748784 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.265101 -0.000000 O\n-0.000000 0.734899 0.000000 O\n0.500000 0.255892 0.000000 O\n0.500000 0.744108 0.000000 O\n",
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"formula_full": "Rb1 Mg14 Sb1 O16",
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{
"id": "mp-1096249",
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"structure_string": "In1 Ga2 Sn1\n1.0\n-5.306433 5.676599 7.904280\n5.306433 -5.676599 7.904280\n5.306433 5.676599 -7.904280\nIn Ga Sn\n1 2 1\ndirect\n0.000000 0.000000 0.000000 In\n0.000000 0.261863 0.261863 Ga\n0.000000 0.738137 0.738137 Ga\n0.000000 0.500000 0.500000 Sn\n",
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{
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"structure_string": "K4 Sr8 Si16 O40 F4\n1.0\n8.609881 0.000000 0.000000\n0.000000 11.620046 0.000000\n0.000000 7.177393 10.867986\nK Sr Si O F\n4 8 16 40 4\ndirect\n0.216689 0.892312 0.074110 K\n0.783311 0.107688 0.925890 K\n0.716689 0.107688 0.425890 K\n0.283311 0.892312 0.574110 K\n0.783219 0.417438 0.040413 Sr\n0.216781 0.582562 0.959587 Sr\n0.283219 0.582562 0.459587 Sr\n0.716781 0.417438 0.540413 Sr\n0.980640 0.433257 0.278926 Sr\n0.019360 0.566743 0.721074 Sr\n0.480640 0.566743 0.221074 Sr\n0.519360 0.433257 0.778926 Sr\n0.533822 0.875595 0.243021 Si\n0.466178 0.124405 0.756979 Si\n0.033822 0.124405 0.256979 Si\n0.966178 0.875595 0.743021 Si\n0.974320 0.808725 0.414583 Si\n0.025680 0.191275 0.585417 Si\n0.474320 0.191275 0.085417 Si\n0.525680 0.808725 0.914583 Si\n0.840696 0.753405 0.230933 Si\n0.159304 0.246595 0.769067 Si\n0.340696 0.246595 0.269067 Si\n0.659304 0.753405 0.730933 Si\n0.875782 0.745060 0.004023 Si\n0.124218 0.254940 0.995977 Si\n0.375782 0.254940 0.495977 Si\n0.624218 0.745060 0.504023 Si\n0.958262 0.973718 0.360309 O\n0.041738 0.026282 0.639691 O\n0.458262 0.026282 0.139691 O\n0.541738 0.973718 0.860309 O\n0.378984 0.733633 0.002690 O\n0.621016 0.266367 0.997310 O\n0.878984 0.266367 0.497310 O\n0.121016 0.733633 0.502690 O\n0.815341 0.734378 0.498190 O\n0.184659 0.265622 0.501810 O\n0.315341 0.265622 0.001810 O\n0.684659 0.734378 0.998190 O\n0.916653 0.797457 0.096332 O\n0.083347 0.202543 0.903668 O\n0.416653 0.202543 0.403668 O\n0.583347 0.797457 0.596332 O\n0.781868 0.596517 0.310565 O\n0.218132 0.403483 0.689435 O\n0.281868 0.403483 0.189435 O\n0.718132 0.596517 0.810565 O\n0.956552 0.600586 0.046997 O\n0.043448 0.399414 0.953003 O\n0.456552 0.399414 0.453003 O\n0.543448 0.600586 0.546997 O\n0.706095 0.873088 0.188609 O\n0.293905 0.126912 0.811391 O\n0.206095 0.126912 0.311391 O\n0.793905 0.873088 0.688609 O\n0.977843 0.787570 0.299146 O\n0.022157 0.212430 0.700854 O\n0.477843 0.212430 0.200854 O\n0.522157 0.787570 0.799146 O\n0.562064 0.874759 0.369481 O\n0.437936 0.125241 0.630519 O\n0.062064 0.125241 0.130519 O\n0.937936 0.874759 0.869481 O\n0.424818 0.753336 0.263934 O\n0.575182 0.246664 0.736066 O\n0.924818 0.246664 0.236066 O\n0.075182 0.753336 0.763934 O\n0.683226 0.427096 0.211465 F\n0.316774 0.572904 0.788535 F\n0.183226 0.572904 0.288535 F\n0.816774 0.427096 0.711465 F\n",
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"formula_full": "K4 Sr8 Si16 O40 F4",
"formula_reduced": "KSr2Si4O10F",
"formula_anonymous": "ABC2D4E10",
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"energy_uncorrected": -521.81341437,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.652000Z",
"spacegroup": 14
},
{
"id": "mp-1044005",
"created_at": "2022-09-04T14:39:20.555748Z",
"structure_string": "Ca2 V8 O12\n1.0\n3.111183 -0.000077 -0.000061\n1.555456 5.028388 -0.000022\n-0.000309 0.000020 15.437003\nCa V O\n2 8 12\ndirect\n0.348995 0.301774 0.749991 Ca\n0.651034 0.698211 0.250008 Ca\n0.861400 0.277256 0.957392 V\n0.861289 0.277267 0.542603 V\n0.402466 0.195245 0.366064 V\n0.402449 0.195232 0.133945 V\n0.138626 0.722718 0.042590 V\n0.138645 0.722707 0.457411 V\n0.597559 0.804755 0.633976 V\n0.597573 0.804766 0.866023 V\n0.499948 0.000044 0.499995 O\n0.499976 0.000032 0.999999 O\n0.678074 0.643627 0.750001 O\n0.321946 0.356328 0.250006 O\n0.969965 0.059925 0.841337 O\n0.030093 0.940069 0.158665 O\n0.030182 0.940083 0.341343 O\n0.969906 0.059914 0.658653 O\n0.223640 0.552584 0.911594 O\n0.776314 0.447435 0.088396 O\n0.776265 0.447457 0.411606 O\n0.223648 0.552571 0.588404 O\n",
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"elements": [
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"formula_full": "Ca2 V8 O12",
"formula_reduced": "CaV4O6",
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"updated_at": "2021-11-28T01:34:25.779000Z",
"spacegroup": 63
},
{
"id": "mp-1280499",
"created_at": "2022-09-04T14:39:21.804670Z",
"structure_string": "Ti4 V4 O16\n1.0\n-1.390759 2.237296 2.633504\n-16.491865 -10.348845 -0.023184\n1.450802 -2.320907 2.736275\nTi V O\n4 4 16\ndirect\n0.012208 0.378853 0.500837 Ti\n0.494320 0.628798 0.000236 Ti\n0.006698 0.879026 0.500374 Ti\n0.510798 0.129069 0.999721 Ti\n0.968459 0.497644 0.000227 V\n0.530630 0.747711 0.499887 V\n0.970712 0.997899 0.999835 V\n0.472217 0.247786 0.499952 V\n0.007305 0.477850 0.500189 O\n0.491701 0.727751 0.999677 O\n0.008723 0.977927 0.499912 O\n0.510347 0.227926 0.999896 O\n0.003163 0.268860 0.498891 O\n0.499115 0.518718 0.999933 O\n0.000429 0.768791 0.499395 O\n0.501989 0.019009 0.999649 O\n0.504850 0.648346 0.500134 O\n0.996482 0.898593 0.000121 O\n0.500932 0.148503 0.500469 O\n0.999790 0.398462 0.000200 O\n0.003891 0.103265 0.999708 O\n0.504232 0.353041 0.500022 O\n0.999458 0.603039 0.000382 O\n0.501550 0.853133 0.500351 O\n",
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"formula_full": "Ti4 V4 O16",
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"updated_at": "2021-11-28T01:34:26.429000Z",
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}
]
}