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{
"id": "mp-766405",
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"structure_string": "Li8 V4 Si4 O16\n1.0\n4.909406 0.000000 0.000000\n0.000000 6.717766 0.000000\n0.000000 0.000000 10.599052\nLi V Si O\n8 4 4 16\ndirect\n0.183336 0.001102 0.590050 Li\n0.316664 0.001102 0.090050 Li\n0.316664 0.498898 0.090050 Li\n0.183336 0.498898 0.590050 Li\n0.683336 0.501102 0.909950 Li\n0.816664 0.501102 0.409950 Li\n0.683336 0.998898 0.909950 Li\n0.816664 0.998898 0.409950 Li\n0.194388 0.250000 0.846987 V\n0.305612 0.250000 0.346987 V\n0.694388 0.750000 0.653013 V\n0.805612 0.750000 0.153013 V\n0.668639 0.250000 0.664233 Si\n0.831361 0.250000 0.164233 Si\n0.331361 0.750000 0.335767 Si\n0.168639 0.750000 0.835767 Si\n0.778473 0.045739 0.594559 O\n0.721527 0.045739 0.094559 O\n0.331577 0.250000 0.657888 O\n0.744502 0.250000 0.316166 O\n0.755498 0.250000 0.816166 O\n0.168423 0.250000 0.157888 O\n0.721527 0.454261 0.094559 O\n0.778473 0.454261 0.594559 O\n0.278473 0.545739 0.905441 O\n0.221527 0.545739 0.405441 O\n0.668423 0.750000 0.342112 O\n0.831577 0.750000 0.842112 O\n0.255498 0.750000 0.683834 O\n0.244502 0.750000 0.183834 O\n0.221527 0.954261 0.405441 O\n0.278473 0.954261 0.905441 O\n",
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"formula_full": "Li8 V4 Si4 O16",
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"spacegroup": 62
},
{
"id": "mp-1204072",
"created_at": "2022-09-04T14:41:17.238975Z",
"structure_string": "Rb4 Hf4 C4 O16 F16\n1.0\n8.074663 0.000000 0.000000\n0.000000 7.072738 0.000000\n0.000000 6.471761 14.226247\nRb Hf C O F\n4 4 4 16 16\ndirect\n0.694960 0.412098 0.097620 Rb\n0.194960 0.587902 0.402380 Rb\n0.305040 0.587902 0.902380 Rb\n0.805040 0.412098 0.597620 Rb\n0.340483 0.930897 0.085029 Hf\n0.840483 0.069103 0.414971 Hf\n0.659517 0.069103 0.914971 Hf\n0.159517 0.930897 0.585029 Hf\n0.000540 0.111571 0.996169 C\n0.500540 0.888429 0.503831 C\n0.999460 0.888429 0.003831 C\n0.499460 0.111571 0.496169 C\n0.598522 0.760298 0.273173 O\n0.098522 0.239702 0.226827 O\n0.401478 0.239702 0.726827 O\n0.901478 0.760298 0.773173 O\n0.130120 0.167486 0.025050 O\n0.630120 0.832514 0.474950 O\n0.869880 0.832514 0.974950 O\n0.369880 0.167486 0.525050 O\n0.128267 0.781499 0.038162 O\n0.628267 0.218501 0.461838 O\n0.871733 0.218501 0.961838 O\n0.371733 0.781499 0.538162 O\n0.229047 0.304120 0.245185 O\n0.729047 0.695880 0.254815 O\n0.770953 0.695880 0.754815 O\n0.270953 0.304120 0.745185 O\n0.235152 0.825089 0.209544 F\n0.735152 0.174911 0.290456 F\n0.764848 0.174911 0.790456 F\n0.264848 0.825089 0.709544 F\n0.414771 0.176659 0.103398 F\n0.914771 0.823341 0.396602 F\n0.585229 0.823341 0.896602 F\n0.085229 0.176659 0.603398 F\n0.427508 0.650396 0.115211 F\n0.927508 0.349604 0.384789 F\n0.572492 0.349604 0.884789 F\n0.072492 0.650396 0.615211 F\n0.385339 0.037829 0.940811 F\n0.885339 0.962171 0.559189 F\n0.614661 0.962171 0.059189 F\n0.114661 0.037829 0.440811 F\n",
"nsites": 44,
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"elements": [
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"volume_molar": 11.119891432279154,
"formula_full": "Rb4 Hf4 C4 O16 F16",
"formula_reduced": "RbHfC(OF)4",
"formula_anonymous": "ABCD4E4",
"energy": -302.21187734,
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"spacegroup": 14
},
{
"id": "mp-1226030",
"created_at": "2022-09-04T14:41:17.242233Z",
"structure_string": "Co4 Se4 S4\n1.0\n5.668230 0.000000 0.000000\n0.000000 5.668230 0.000000\n0.000000 0.000000 5.668230\nCo Se S\n4 4 4\ndirect\n0.509019 0.490981 0.990981 Co\n0.490981 0.990981 0.509019 Co\n0.990981 0.509019 0.490981 Co\n0.009019 0.009019 0.009019 Co\n0.876593 0.123407 0.623407 Se\n0.123407 0.623407 0.876593 Se\n0.623407 0.876593 0.123407 Se\n0.376593 0.376593 0.376593 Se\n0.120250 0.879750 0.379750 S\n0.879750 0.379750 0.120250 S\n0.379750 0.120250 0.879750 S\n0.620250 0.620250 0.620250 S\n",
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"elements": [
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],
"chemical_system": "Co-S-Se",
"density": 6.19881686524356,
"density_atomic": 0.06589293512006146,
"volume": 182.11360562608382,
"volume_molar": 9.139281394928373,
"formula_full": "Co4 Se4 S4",
"formula_reduced": "CoSeS",
"formula_anonymous": "ABC",
"energy": -66.48604894,
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},
{
"id": "mp-1233966",
"created_at": "2022-09-04T14:41:17.243005Z",
"structure_string": "Ca1 Fe3 Co5 O16\n1.0\n5.765142 0.110938 -0.196516\n-2.784516 5.050546 0.130811\n-0.300268 0.053481 9.141424\nCa Fe Co O\n1 3 5 16\ndirect\n0.801390 0.204514 0.435622 Ca\n0.656535 0.814058 0.189084 Fe\n0.845156 0.673043 0.718106 Fe\n0.846353 0.168548 0.750744 Fe\n0.163948 0.834458 0.188192 Co\n0.340264 0.667909 0.487301 Co\n0.179640 0.343701 0.201769 Co\n0.341668 0.165373 0.716710 Co\n0.662008 0.334065 0.988297 Co\n0.192229 0.845574 0.609330 O\n0.059431 0.540707 0.314635 O\n0.304199 0.648452 0.089441 O\n0.012837 0.010304 0.296599 O\n0.037504 0.993004 0.825911 O\n0.168139 0.335747 0.610395 O\n0.456230 0.932796 0.319237 O\n0.466917 0.491233 0.333431 O\n0.322666 0.159720 0.096113 O\n0.674901 0.845970 0.606467 O\n0.507979 0.460455 0.842292 O\n0.519400 0.045972 0.856944 O\n0.664325 0.336991 0.620249 O\n0.830301 0.662411 0.088623 O\n0.953527 0.482742 0.867308 O\n0.825788 0.179537 0.100419 O\n",
"nsites": 25,
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"elements": [
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],
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"density": 4.686337213202536,
"density_atomic": 0.09304669055269654,
"volume": 268.68231262713607,
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"formula_full": "Ca1 Fe3 Co5 O16",
"formula_reduced": "CaFe3Co5O16",
"formula_anonymous": "AB3C5D16",
"energy": -173.40815632,
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},
{
"id": "mp-1209359",
"created_at": "2022-09-04T14:41:17.244759Z",
"structure_string": "Rb2 Lu2 W4 O16\n1.0\n5.243560 5.449426 0.000000\n-5.243560 5.449426 0.000000\n0.000000 4.819323 5.698399\nRb Lu W O\n2 2 4 16\ndirect\n0.200489 0.799511 0.750000 Rb\n0.799511 0.200489 0.250000 Rb\n0.777073 0.222927 0.750000 Lu\n0.222927 0.777073 0.250000 Lu\n0.701141 0.690744 0.783830 W\n0.298859 0.309256 0.216170 W\n0.309256 0.298859 0.716170 W\n0.690744 0.701141 0.283830 W\n0.620661 0.755545 0.559467 O\n0.379339 0.244455 0.440533 O\n0.244455 0.379339 0.940533 O\n0.755545 0.620661 0.059467 O\n0.363973 0.053321 0.883502 O\n0.636027 0.946679 0.116498 O\n0.946679 0.636027 0.616498 O\n0.053321 0.363973 0.383502 O\n0.594817 0.370575 0.961218 O\n0.405183 0.629425 0.038782 O\n0.629425 0.405183 0.538782 O\n0.370575 0.594817 0.461218 O\n0.777703 0.959512 0.695292 O\n0.222297 0.040488 0.304708 O\n0.040488 0.222297 0.804708 O\n0.959512 0.777703 0.195292 O\n",
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"elements": [
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],
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"density": 7.710884943256765,
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"volume": 325.65657583697066,
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"formula_full": "Rb2 Lu2 W4 O16",
"formula_reduced": "RbLu(WO4)2",
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{
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"structure_string": "Ba3 Dy4 O9\n1.0\n8.735360 -3.075565 0.000000\n8.735360 3.075565 0.000000\n7.652508 0.000000 5.215815\nBa Dy O\n3 4 9\ndirect\n0.002603 0.002603 0.002603 Ba\n0.836433 0.836433 0.836433 Ba\n0.424590 0.424590 0.424590 Ba\n0.575612 0.575612 0.575612 Dy\n0.137283 0.137283 0.137283 Dy\n0.263171 0.263171 0.263171 Dy\n0.700866 0.700866 0.700866 Dy\n0.416186 0.958895 0.547936 O\n0.958895 0.547936 0.416186 O\n0.547936 0.416186 0.958895 O\n0.298405 0.874379 0.413749 O\n0.874379 0.413749 0.298405 O\n0.413749 0.298405 0.874379 O\n0.420607 0.854941 0.982244 O\n0.982244 0.420607 0.854941 O\n0.854941 0.982244 0.420607 O\n",
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"formula_full": "Ba3 Dy4 O9",
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{
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"structure_string": "Na1 Cu3 O4\n1.0\n-0.011619 5.455918 0.000899\n-5.423742 2.739699 0.003703\n-0.002108 0.000578 3.512146\nNa Cu O\n1 3 4\ndirect\n0.002485 0.004290 0.495317 Na\n0.242814 0.513085 0.998783 Cu\n0.758958 0.480771 0.991304 Cu\n0.501863 0.995875 0.008857 Cu\n0.394022 0.735951 0.991653 O\n0.868080 0.734855 0.988356 O\n0.133937 0.257698 0.002595 O\n0.608338 0.257610 0.991952 O\n",
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{
"id": "mp-1205894",
"created_at": "2022-09-04T14:41:17.490709Z",
"structure_string": "Nd2 Si3 Ir3\n1.0\n2.827337 0.000000 0.000000\n0.000000 2.827337 0.000000\n0.000000 0.000000 20.686725\nNd Si Ir\n2 3 3\ndirect\n0.500000 0.500000 0.760086 Nd\n0.500000 0.500000 0.239914 Nd\n0.500000 0.500000 0.388570 Si\n0.500000 0.500000 0.611430 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.108484 Ir\n0.500000 0.500000 0.891516 Ir\n0.500000 0.500000 0.500000 Ir\n",
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"volume": 165.36625623633722,
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"formula_full": "Nd2 Si3 Ir3",
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{
"id": "mp-1638861",
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"structure_string": "Li8 V4 C8 O24\n1.0\n0.000005 4.899518 0.000010\n-6.802635 -0.000019 -7.007526\n-10.117459 0.000002 5.625776\nLi V C O\n8 4 8 24\ndirect\n0.531458 0.513651 0.429407 Li\n0.531377 0.013591 0.929378 Li\n0.031465 0.486362 0.570589 Li\n0.031381 0.986421 0.070616 Li\n0.964342 0.601776 0.053185 Li\n0.964297 0.101671 0.553247 Li\n0.464338 0.398217 0.946813 Li\n0.464307 0.898330 0.446752 Li\n0.505679 0.902020 0.693831 V\n0.005669 0.097980 0.306152 V\n0.505907 0.402292 0.193705 V\n0.005959 0.597674 0.806308 V\n0.025786 0.514969 0.311035 C\n0.025656 0.014808 0.811024 C\n0.525818 0.485040 0.688962 C\n0.525673 0.985192 0.188969 C\n0.468347 0.671051 0.932097 C\n0.468293 0.171079 0.432095 C\n0.968327 0.328947 0.067908 C\n0.968301 0.828915 0.567910 C\n0.913398 0.516836 0.411135 O\n0.913375 0.016694 0.911162 O\n0.413415 0.483175 0.588864 O\n0.413381 0.983316 0.088835 O\n0.290576 0.516891 0.300551 O\n0.290448 0.016729 0.800524 O\n0.790589 0.483121 0.699454 O\n0.790449 0.983272 0.199472 O\n0.877821 0.514175 0.217936 O\n0.877641 0.014028 0.717995 O\n0.377822 0.485828 0.782064 O\n0.377641 0.985965 0.282008 O\n0.566231 0.577120 0.023323 O\n0.566170 0.077125 0.523240 O\n0.066229 0.422878 0.976683 O\n0.066175 0.922867 0.476760 O\n0.133335 0.272061 0.155938 O\n0.133202 0.771944 0.655958 O\n0.633349 0.727936 0.844065 O\n0.633209 0.228057 0.344043 O\n0.212679 0.705276 0.926922 O\n0.212689 0.205336 0.426953 O\n0.712668 0.294731 0.073085 O\n0.712689 0.794661 0.573048 O\n",
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],
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"volume": 534.8728236102086,
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"formula_full": "Li8 V4 C8 O24",
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},
{
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"formula_full": "Sr2 Pr1 Bi1 O6",
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{
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{
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"structure_string": "K6 Ni2 P2 C2 O14\n1.0\n0.004473 0.000079 5.634109\n9.522976 -0.000076 0.006783\n-0.000054 6.893816 0.000096\nK Ni P C O\n6 2 2 2 14\ndirect\n0.753527 0.069751 0.250102 K\n0.246358 0.930184 0.750177 K\n0.254378 0.295744 0.010877 K\n0.254384 0.295739 0.489131 K\n0.745633 0.704149 0.510868 K\n0.745650 0.704137 0.989074 K\n0.244243 0.652648 0.249849 Ni\n0.755618 0.347206 0.749818 Ni\n0.742850 0.419918 0.249992 P\n0.257063 0.580130 0.749991 P\n0.746893 0.082861 0.750063 C\n0.253192 0.917133 0.250021 C\n0.256125 0.052179 0.250205 O\n0.743925 0.947897 0.750198 O\n0.946032 0.154040 0.749969 O\n0.054090 0.846006 0.249911 O\n0.550712 0.157572 0.749985 O\n0.449410 0.842497 0.249927 O\n0.502287 0.500802 0.249947 O\n0.497590 0.499189 0.749973 O\n0.047529 0.474701 0.749986 O\n0.952386 0.525304 0.249951 O\n0.756126 0.323798 0.066908 O\n0.756145 0.323770 0.433093 O\n0.243940 0.676307 0.566952 O\n0.243916 0.676338 0.933031 O\n",
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}