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{
"id": "mp-1239223",
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"structure_string": "Ta1 Cr3 Cu2 S8\n1.0\n3.440366 0.000000 0.000000\n0.000000 5.910938 0.000000\n0.000000 0.053091 11.475506\nTa Cr Cu S\n1 3 2 8\ndirect\n0.500000 0.528277 0.253685 Ta\n0.000000 0.017595 0.760332 Cr\n0.000000 0.968919 0.245863 Cr\n0.500000 0.486795 0.739567 Cr\n0.500000 0.504072 0.993933 Cu\n0.000000 0.008575 0.506249 Cu\n0.500000 0.174382 0.872208 S\n0.500000 0.836795 0.117362 S\n0.000000 0.665881 0.387352 S\n0.000000 0.332022 0.626998 S\n0.000000 0.662115 0.861054 S\n0.000000 0.321762 0.133836 S\n0.500000 0.150051 0.361334 S\n0.500000 0.842759 0.640227 S\n",
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{
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"spacegroup": 160
},
{
"id": "mp-1207369",
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"structure_string": "Li2 Ga2 Pt2\n1.0\n-2.101439 -3.639799 0.000000\n-2.101439 3.639799 0.000000\n0.000000 0.000000 -5.420199\nLi Ga Pt\n2 2 2\ndirect\n0.666667 0.333333 0.250000 Li\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.750000 Ga\n0.333333 0.666667 0.250000 Ga\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n",
"nsites": 6,
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"spacegroup": 194
},
{
"id": "mp-1173811",
"created_at": "2022-09-04T14:39:39.036573Z",
"structure_string": "Na8 Al6 Si6 N2 O30\n1.0\n9.151609 0.000000 0.000000\n0.260430 9.242945 0.000000\n0.115913 0.113354 9.277710\nNa Al Si N O\n8 6 6 2 30\ndirect\n0.788981 0.201490 0.812281 Na\n0.209960 0.806300 0.789502 Na\n0.716103 0.734314 0.728927 Na\n0.265184 0.260709 0.734766 Na\n0.776731 0.238656 0.216117 Na\n0.273802 0.743691 0.263780 Na\n0.775957 0.776429 0.232817 Na\n0.194482 0.206819 0.198916 Na\n0.743944 0.500272 0.991998 Al\n0.496621 0.002614 0.752885 Al\n0.001875 0.260555 0.501852 Al\n0.995501 0.764717 0.493462 Al\n0.518877 0.030428 0.251827 Al\n0.234388 0.506942 0.992093 Al\n0.489444 0.258423 0.999434 Si\n0.992231 0.510905 0.740080 Si\n0.256352 0.003950 0.492761 Si\n0.750518 0.024549 0.517301 Si\n0.992021 0.506124 0.246965 Si\n0.483843 0.743686 0.991428 Si\n0.029222 0.110234 0.917982 N\n0.491938 0.495733 0.500085 N\n0.633715 0.652541 0.950635 O\n0.350537 0.360974 0.946258 O\n0.846306 0.465472 0.832484 O\n0.126735 0.552909 0.843040 O\n0.524873 0.150605 0.863713 O\n0.458743 0.839904 0.841443 O\n0.666621 0.972302 0.665815 O\n0.348009 0.039480 0.638415 O\n0.948954 0.657196 0.644874 O\n0.050639 0.374023 0.642845 O\n0.854869 0.157585 0.561292 O\n0.158169 0.858059 0.525683 O\n0.844430 0.882067 0.458620 O\n0.152818 0.147627 0.456277 O\n0.957243 0.362727 0.346152 O\n0.018600 0.655112 0.338431 O\n0.631303 0.088384 0.401172 O\n0.359593 0.970337 0.352783 O\n0.442464 0.179064 0.150322 O\n0.524978 0.737653 0.205016 O\n0.848936 0.536033 0.144799 O\n0.140919 0.469154 0.153964 O\n0.479862 0.874179 0.118990 O\n0.703695 0.008684 0.176225 O\n0.640508 0.346460 0.025370 O\n0.329337 0.664353 0.016136 O\n0.157639 0.055450 0.914330 O\n0.892661 0.845666 0.968897 O\n0.014752 0.806284 0.015370 O\n0.995314 0.183376 0.029595 O\n",
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],
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"volume": 784.7812509534215,
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"formula_full": "Na8 Al6 Si6 N2 O30",
"formula_reduced": "Na4Al3Si3NO15",
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"spacegroup": 1
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{
"id": "mp-29585",
"created_at": "2022-09-04T14:39:39.085424Z",
"structure_string": "K4 Cd1 As2\n1.0\n9.535876 -2.923947 0.000000\n9.535876 2.923947 0.000000\n8.639318 0.000000 4.984434\nK Cd As\n4 1 2\ndirect\n0.208403 0.208403 0.208403 K\n0.791597 0.791597 0.791597 K\n0.391803 0.391803 0.391803 K\n0.608197 0.608197 0.608197 K\n0.000000 0.000000 0.000000 Cd\n0.910498 0.910498 0.910498 As\n0.089502 0.089502 0.089502 As\n",
"nsites": 7,
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"elements": [
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"density_atomic": 0.025183848799389518,
"volume": 277.9559254727453,
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"formula_full": "K4 Cd1 As2",
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"energy": -17.64494568,
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"updated_at": "2021-11-28T01:34:35.400000Z",
"spacegroup": 166
},
{
"id": "mp-1183527",
"created_at": "2022-09-04T14:39:39.740215Z",
"structure_string": "Ca1 Ce1 Cd2\n1.0\n0.000000 3.826224 3.826224\n3.826224 0.000000 3.826224\n3.826224 3.826224 0.000000\nCa Ce Cd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ce\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n",
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{
"id": "mp-1190236",
"created_at": "2022-09-04T14:39:39.752569Z",
"structure_string": "La4 Ir14\n1.0\n13.269116 -2.714713 0.000000\n13.269116 2.714713 0.000000\n12.713716 0.000000 4.669104\nLa Ir\n4 14\ndirect\n0.949333 0.949333 0.949333 La\n0.050667 0.050667 0.050667 La\n0.852522 0.852522 0.852522 La\n0.147478 0.147478 0.147478 La\n0.500000 0.500000 0.500000 Ir\n0.722038 0.722038 0.722038 Ir\n0.277962 0.277962 0.277962 Ir\n0.612046 0.612046 0.612046 Ir\n0.387954 0.387954 0.387954 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.392726 0.888672 0.392726 Ir\n0.392726 0.392726 0.888672 Ir\n0.888672 0.392726 0.392726 Ir\n0.607274 0.111328 0.607274 Ir\n0.607274 0.607274 0.111328 Ir\n0.111328 0.607274 0.607274 Ir\n",
"nsites": 18,
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"formula_full": "La4 Ir14",
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{
"id": "mp-1040416",
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"structure_string": "Cs1 Mg30 Ti1 O32\n1.0\n8.682371 -0.000000 0.000000\n-0.000000 8.670514 0.000000\n0.000000 0.000000 8.670514\nCs Mg Ti O\n1 30 1 32\ndirect\n0.000000 0.500000 0.500000 Cs\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.248926 0.248926 Mg\n0.000000 0.248926 0.751074 Mg\n0.000000 0.751074 0.248926 Mg\n0.000000 0.751074 0.751074 Mg\n0.500000 0.250527 0.250527 Mg\n0.500000 0.250527 0.749473 Mg\n0.500000 0.749473 0.250527 Mg\n0.500000 0.749473 0.749473 Mg\n0.253176 0.000000 0.251973 Mg\n0.253176 0.000000 0.748027 Mg\n0.255764 0.500000 0.245975 Mg\n0.255764 0.500000 0.754025 Mg\n0.746824 0.000000 0.251973 Mg\n0.746824 0.000000 0.748027 Mg\n0.744236 0.500000 0.245975 Mg\n0.744236 0.500000 0.754025 Mg\n0.253176 0.251973 0.000000 Mg\n0.255764 0.245975 0.500000 Mg\n0.253176 0.748027 0.000000 Mg\n0.255764 0.754025 0.500000 Mg\n0.746824 0.251973 0.000000 Mg\n0.744236 0.245975 0.500000 Mg\n0.746824 0.748027 0.000000 Mg\n0.744236 0.754025 0.500000 Mg\n0.000000 0.000000 0.000000 Ti\n0.248504 0.000000 0.000000 O\n0.256848 0.000000 0.500000 O\n0.256848 0.500000 0.000000 O\n0.285172 0.500000 0.500000 O\n0.751496 0.000000 0.000000 O\n0.743151 0.000000 0.500000 O\n0.743151 0.500000 0.000000 O\n0.714828 0.500000 0.500000 O\n0.248998 0.249486 0.249486 O\n0.248998 0.249486 0.750514 O\n0.248998 0.750514 0.249486 O\n0.248998 0.750514 0.750514 O\n0.751002 0.249486 0.249486 O\n0.751002 0.249486 0.750514 O\n0.751002 0.750514 0.249486 O\n0.751002 0.750514 0.750514 O\n0.000000 0.000000 0.237762 O\n0.000000 0.000000 0.762238 O\n0.000000 0.500000 0.214243 O\n0.000000 0.500000 0.785757 O\n0.500000 0.000000 0.246303 O\n0.500000 0.000000 0.753697 O\n0.500000 0.500000 0.241808 O\n0.500000 0.500000 0.758192 O\n0.000000 0.237762 0.000000 O\n0.000000 0.214243 0.500000 O\n0.000000 0.762238 0.000000 O\n0.000000 0.785757 0.500000 O\n0.500000 0.246303 0.000000 O\n0.500000 0.241808 0.500000 O\n0.500000 0.753697 0.000000 O\n0.500000 0.758192 0.500000 O\n",
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{
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"structure_string": "Ba2 Y1 Cu4 O8\n1.0\n1.933568 -14.579301 0.000000\n1.933568 14.579301 0.000000\n0.000000 0.000000 3.853762\nBa Y Cu O\n2 1 4 8\ndirect\n0.636281 0.363719 0.500000 Ba\n0.363719 0.636281 0.500000 Ba\n0.000000 0.000000 0.000000 Y\n0.785354 0.214646 0.000000 Cu\n0.082832 0.917168 0.000000 Cu\n0.214646 0.785354 0.000000 Cu\n0.917168 0.082832 0.000000 Cu\n0.150617 0.849383 0.000000 O\n0.058228 0.941772 0.500000 O\n0.941772 0.058228 0.500000 O\n0.557448 0.442552 0.000000 O\n0.720615 0.279385 0.000000 O\n0.442552 0.557448 0.000000 O\n0.849383 0.150617 0.000000 O\n0.279385 0.720615 0.000000 O\n",
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{
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{
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"structure_string": "Li3 V6 O3 F15\n1.0\n2.623975 -4.544859 0.000000\n2.623975 4.544859 0.000000\n0.000000 0.000000 13.756908\nLi V O F\n3 6 3 15\ndirect\n0.999598 0.020491 0.670911 Li\n0.979509 0.979107 0.004245 Li\n0.020893 0.000402 0.337578 Li\n0.331781 0.683474 0.496227 V\n0.351692 0.668219 0.162893 V\n0.316526 0.648308 0.829560 V\n0.648944 0.316877 0.496300 V\n0.667933 0.351056 0.162966 V\n0.683123 0.332067 0.829633 V\n0.999751 0.351936 0.759654 O\n0.352185 0.000249 0.426320 O\n0.648064 0.647815 0.092987 O\n0.006548 0.652421 0.243128 F\n0.992583 0.647604 0.575493 F\n0.000918 0.659892 0.913375 F\n0.004471 0.349906 0.088733 F\n0.995626 0.345160 0.422859 F\n0.347579 0.354127 0.576461 F\n0.340108 0.341025 0.246708 F\n0.352396 0.344979 0.908826 F\n0.345435 0.995529 0.755400 F\n0.349535 0.004374 0.089526 F\n0.650094 0.654565 0.422066 F\n0.654840 0.650465 0.756192 F\n0.645873 0.993452 0.909795 F\n0.655021 0.007417 0.242159 F\n0.658975 0.999082 0.580041 F\n",
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"nelements": 4,
"elements": [
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"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.3373177886618723,
"density_atomic": 0.08228730300702472,
"volume": 328.11866488922425,
"volume_molar": 7.3184325405414015,
"formula_full": "Li3 V6 O3 F15",
"formula_reduced": "LiV2OF5",
"formula_anonymous": "ABC2D5",
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"energy_uncorrected": -165.88048618,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:30.613000Z",
"spacegroup": 144
},
{
"id": "mp-1217377",
"created_at": "2022-09-04T14:39:39.058724Z",
"structure_string": "Zn15 Te5 As2 P8 Pb15 O70\n1.0\n0.000037 0.000128 -5.278915\n-4.290543 -7.430918 0.000202\n-30.029226 22.290111 -0.000291\nZn Te As P Pb O\n15 5 2 8 15 70\ndirect\n0.500272 0.749527 0.000125 Zn\n0.499984 0.349435 0.200000 Zn\n0.500026 0.949395 0.399987 Zn\n0.503260 0.553784 0.598574 Zn\n0.503658 0.153871 0.798697 Zn\n0.500027 0.700270 0.149883 Zn\n0.500095 0.300224 0.349870 Zn\n0.500025 0.900215 0.549776 Zn\n0.503613 0.503354 0.751541 Zn\n0.503589 0.103421 0.951657 Zn\n0.499618 0.150423 0.050221 Zn\n0.499975 0.750384 0.250127 Zn\n0.499933 0.350397 0.450094 Zn\n0.503913 0.942754 0.649656 Zn\n0.503639 0.542772 0.849777 Zn\n0.000064 0.999899 0.000195 Te\n-0.000005 0.600006 0.200015 Te\n0.000010 0.199984 0.399941 Te\n0.000163 0.800100 0.599828 Te\n0.000205 0.399837 0.799979 Te\n0.462089 0.333345 0.666607 As\n0.462244 0.933293 0.866693 As\n0.540967 0.066688 0.133339 P\n0.540745 0.666700 0.333336 P\n0.541062 0.266424 0.533170 P\n0.541115 0.866603 0.733324 P\n0.540940 0.466932 0.933485 P\n0.459140 0.533308 0.066689 P\n0.459068 0.133318 0.266646 P\n0.458993 0.733368 0.466645 P\n0.999848 0.358657 0.119552 Pb\n0.000216 0.958625 0.319532 Pb\n0.999682 0.558799 0.519327 Pb\n0.001911 0.156957 0.719678 Pb\n0.002056 0.756951 0.919916 Pb\n0.999929 0.002165 0.200000 Pb\n0.000087 0.602233 0.400015 Pb\n0.002125 0.201852 0.599392 Pb\n0.001963 0.802357 0.799593 Pb\n0.999862 0.402743 0.000203 Pb\n0.000050 0.839049 0.080512 Pb\n0.000068 0.439021 0.280464 Pb\n0.000099 0.038958 0.480405 Pb\n0.001771 0.640873 0.680698 Pb\n0.002017 0.240918 0.880796 Pb\n0.249255 0.066712 0.133348 O\n0.249455 0.666710 0.333336 O\n0.249373 0.266908 0.533257 O\n0.249821 0.866699 0.733332 O\n0.249736 0.466491 0.933414 O\n0.750695 0.533225 0.066683 O\n0.750692 0.133307 0.266653 O\n0.750748 0.733418 0.466644 O\n0.786177 0.333363 0.666636 O\n0.786134 0.933194 0.866690 O\n0.788648 0.858405 0.024775 O\n0.788732 0.458469 0.224644 O\n0.788768 0.058407 0.424624 O\n0.787742 0.659552 0.624549 O\n0.787696 0.259500 0.824697 O\n0.788715 0.563023 0.156921 O\n0.788819 0.162972 0.356901 O\n0.787113 0.762441 0.556868 O\n0.787711 0.362375 0.757089 O\n0.789288 0.963055 0.957139 O\n0.787239 0.178357 0.018406 O\n0.788710 0.778510 0.218457 O\n0.788746 0.378480 0.418439 O\n0.789174 0.978204 0.618281 O\n0.787665 0.578053 0.818238 O\n0.211028 0.006108 0.043266 O\n0.211254 0.606128 0.243097 O\n0.211259 0.206091 0.443080 O\n0.210365 0.804567 0.642842 O\n0.210214 0.404614 0.843025 O\n0.211233 0.433882 0.175367 O\n0.211273 0.033810 0.375366 O\n0.210063 0.634857 0.574734 O\n0.210148 0.234710 0.775115 O\n0.211285 0.833736 0.975740 O\n0.211277 0.760068 0.181548 O\n0.211280 0.360021 0.381535 O\n0.211156 0.959373 0.581238 O\n0.210196 0.560651 0.781882 O\n0.210341 0.161381 0.982199 O\n0.655254 0.087446 0.095450 O\n0.655257 0.687421 0.295413 O\n0.655166 0.287056 0.495288 O\n0.655781 0.886918 0.695474 O\n0.655828 0.487323 0.895630 O\n0.655260 0.202464 0.160240 O\n0.655306 0.802415 0.360231 O\n0.656484 0.402076 0.559978 O\n0.655885 0.002349 0.760097 O\n0.654561 0.602780 0.960355 O\n0.655166 0.910195 0.144359 O\n0.655249 0.510126 0.344339 O\n0.654508 0.109976 0.544219 O\n0.655731 0.710736 0.744406 O\n0.656424 0.310925 0.944553 O\n0.344791 0.642055 0.039796 O\n0.344782 0.242165 0.239762 O\n0.344732 0.842184 0.439741 O\n0.327623 0.452038 0.637359 O\n0.327643 0.051902 0.837410 O\n0.344834 0.591998 0.104606 O\n0.344749 0.191975 0.304569 O\n0.344668 0.791950 0.504515 O\n0.327618 0.397102 0.707930 O\n0.327788 0.997134 0.908028 O\n0.344674 0.365836 0.055686 O\n0.344754 0.965790 0.255641 O\n0.344874 0.565785 0.455629 O\n0.327728 0.150901 0.654608 O\n0.327549 0.750960 0.854672 O\n",
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"elements": [
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"O"
],
"chemical_system": "As-O-P-Pb-Te-Zn",
"density": 6.162045048646028,
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"volume_molar": 8.812328917405496,
"formula_full": "Zn15 Te5 As2 P8 Pb15 O70",
"formula_reduced": "Zn15Te5As2P8(Pb3O14)5",
"formula_anonymous": "A2B5C8D15E15F70",
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"updated_at": "2021-11-28T01:34:33.533000Z",
"spacegroup": 1
}
]
}