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{
"id": "mp-849872",
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"structure_string": "Bi2 Te1 O2\n1.0\n0.000000 2.845725 6.451442\n2.844997 0.000000 6.451442\n2.844997 2.845725 0.000000\nBi Te O\n2 1 2\ndirect\n0.652924 0.655330 0.344670 Bi\n0.344670 0.347076 0.652924 Bi\n0.991712 0.008288 0.991712 Te\n0.247425 0.252575 0.247425 O\n0.747425 0.752575 0.747425 O\n",
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{
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"structure_string": "Li20 Ni8 P12 O48\n1.0\n8.739815 0.000000 0.000000\n0.000000 8.626703 0.000000\n0.000000 0.170660 12.286330\nLi Ni P O\n20 8 12 48\ndirect\n0.519955 0.180012 0.100600 Li\n0.094187 0.179441 0.445625 Li\n0.735924 0.104678 0.498200 Li\n0.658796 0.154283 0.724578 Li\n0.769456 0.044437 0.933818 Li\n0.269456 0.955563 0.066182 Li\n0.158796 0.845717 0.275422 Li\n0.235924 0.895322 0.501800 Li\n0.594187 0.820559 0.554375 Li\n0.019955 0.819988 0.899400 Li\n0.984862 0.687263 0.594784 Li\n0.405871 0.676424 0.945356 Li\n0.769290 0.622417 0.005950 Li\n0.682701 0.594879 0.242306 Li\n0.737414 0.549218 0.446059 Li\n0.237414 0.450782 0.553941 Li\n0.182701 0.405121 0.757694 Li\n0.269290 0.377583 0.994050 Li\n0.905871 0.323576 0.054644 Li\n0.484862 0.312737 0.405216 Li\n0.534140 0.000079 0.354262 Ni\n0.034140 0.999921 0.645738 Ni\n0.451537 0.002540 0.861469 Ni\n0.951537 0.997460 0.138531 Ni\n0.042717 0.502494 0.353751 Ni\n0.542717 0.497506 0.646249 Ni\n0.947184 0.504703 0.860636 Ni\n0.447184 0.495297 0.139364 Ni\n0.245712 0.201446 0.243373 P\n0.394123 0.143876 0.599647 P\n0.100565 0.141945 0.903679 P\n0.894123 0.856124 0.400353 P\n0.600565 0.858055 0.096321 P\n0.745712 0.798554 0.756627 P\n0.248962 0.703904 0.741809 P\n0.398443 0.647200 0.397043 P\n0.107192 0.644788 0.097966 P\n0.898443 0.352800 0.602957 P\n0.607192 0.355212 0.902034 P\n0.748962 0.296096 0.258191 P\n0.862174 0.204160 0.190098 O\n0.866140 0.175670 0.622144 O\n0.679345 0.204846 0.356971 O\n0.587731 0.182586 0.940718 O\n0.371726 0.158766 0.327226 O\n0.227097 0.101322 0.567936 O\n0.421797 0.125102 0.721369 O\n0.975247 0.117374 0.992436 O\n0.260706 0.091163 0.943161 O\n0.176345 0.048359 0.197995 O\n0.050743 0.046974 0.805351 O\n0.511427 0.041936 0.535547 O\n0.011427 0.958064 0.464453 O\n0.550743 0.953026 0.194649 O\n0.676345 0.951641 0.802005 O\n0.760706 0.908837 0.056839 O\n0.921797 0.874898 0.278631 O\n0.475247 0.882626 0.007564 O\n0.727097 0.898678 0.432064 O\n0.871726 0.841234 0.672774 O\n0.179345 0.795154 0.643029 O\n0.366140 0.824330 0.377856 O\n0.087731 0.817414 0.059282 O\n0.362174 0.795840 0.809902 O\n0.626573 0.706079 0.693288 O\n0.919939 0.683748 0.437880 O\n0.610430 0.677659 0.113073 O\n0.816531 0.708229 0.855897 O\n0.122129 0.649245 0.822444 O\n0.266947 0.590661 0.056844 O\n0.518940 0.626318 0.489925 O\n0.105584 0.634542 0.222465 O\n0.245097 0.571642 0.428980 O\n0.319628 0.551560 0.693948 O\n0.470724 0.566471 0.297814 O\n0.979942 0.546968 0.043368 O\n0.479942 0.453032 0.956632 O\n0.970724 0.433529 0.702186 O\n0.819628 0.448440 0.306052 O\n0.745097 0.428358 0.571020 O\n0.018940 0.373682 0.510075 O\n0.605584 0.365458 0.777535 O\n0.766947 0.409339 0.943156 O\n0.622129 0.350755 0.177556 O\n0.419939 0.316252 0.562120 O\n0.316531 0.291771 0.144103 O\n0.110430 0.322341 0.886927 O\n0.126573 0.293921 0.306712 O\n",
"nsites": 88,
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"elements": [
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"P",
"O"
],
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"density_atomic": 0.09499776985754438,
"volume": 926.3375354175365,
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"formula_full": "Li20 Ni8 P12 O48",
"formula_reduced": "Li5Ni2(PO4)3",
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"spacegroup": 4
},
{
"id": "mp-725973",
"created_at": "2022-09-04T14:40:23.906575Z",
"structure_string": "K8 Hg4 Cl16\n1.0\n7.892480 0.000000 0.000000\n0.000000 9.078457 0.000000\n0.000000 0.000000 12.004753\nK Hg Cl\n8 4 16\ndirect\n0.905309 0.000000 0.324810 K\n0.094691 0.000000 0.675190 K\n0.405309 0.000000 0.175190 K\n0.594691 0.000000 0.824810 K\n0.903504 0.500000 0.313982 K\n0.096496 0.500000 0.686018 K\n0.403504 0.500000 0.186018 K\n0.596496 0.500000 0.813982 K\n0.500000 0.249897 0.500000 Hg\n0.000000 0.750103 0.000000 Hg\n0.500000 0.750103 0.500000 Hg\n0.000000 0.249897 0.000000 Hg\n0.273572 0.000000 0.438839 Cl\n0.726428 0.000000 0.561161 Cl\n0.773572 0.000000 0.061161 Cl\n0.226428 0.000000 0.938839 Cl\n0.268992 0.500000 0.445561 Cl\n0.731008 0.500000 0.554439 Cl\n0.768992 0.500000 0.054439 Cl\n0.231008 0.500000 0.945561 Cl\n0.617364 0.248004 0.308004 Cl\n0.382636 0.248004 0.691996 Cl\n0.117364 0.751996 0.191996 Cl\n0.882636 0.751996 0.808004 Cl\n0.382636 0.751996 0.691996 Cl\n0.617364 0.751996 0.308004 Cl\n0.882636 0.248004 0.808004 Cl\n0.117364 0.248004 0.191996 Cl\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.2478663661424223,
"density_atomic": 0.03255211953472266,
"volume": 860.159043411382,
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"formula_full": "K8 Hg4 Cl16",
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"spacegroup": 55
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{
"id": "mp-1095832",
"created_at": "2022-09-04T14:40:23.905891Z",
"structure_string": "Ti1 Be1 Ni2\n1.0\n-4.209051 5.019270 7.148905\n4.209051 -5.019270 7.148905\n4.209051 5.019270 -7.148905\nTi Be Ni\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Be\n0.000000 0.256950 0.256950 Ni\n0.000000 0.743050 0.743050 Ni\n",
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"density": 0.47900213812381054,
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"volume": 604.121460133474,
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{
"id": "mp-1198466",
"created_at": "2022-09-04T14:40:23.898332Z",
"structure_string": "Cr4 C84 O24\n1.0\n11.865862 0.000000 0.000000\n0.000000 10.751603 0.000000\n0.000000 10.636007 15.239370\nCr C O\n4 84 24\ndirect\n0.376586 0.051215 0.974096 Cr\n0.123414 0.051215 0.474096 Cr\n0.623414 0.948785 0.025904 Cr\n0.876586 0.948785 0.525904 Cr\n0.560686 0.108534 0.756976 C\n0.939314 0.108534 0.256976 C\n0.439314 0.891466 0.243024 C\n0.060686 0.891466 0.743024 C\n0.661002 0.099931 0.720995 C\n0.838998 0.099931 0.220995 C\n0.338998 0.900069 0.279005 C\n0.161002 0.900069 0.779005 C\n0.698250 0.115457 0.648615 C\n0.801750 0.115457 0.148615 C\n0.301750 0.884543 0.351385 C\n0.198250 0.884543 0.851385 C\n0.594192 0.146267 0.614357 C\n0.905808 0.146267 0.114357 C\n0.405808 0.853733 0.385643 C\n0.094192 0.853733 0.885643 C\n0.482649 0.169217 0.611653 C\n0.017351 0.169217 0.111653 C\n0.517351 0.830783 0.388347 C\n0.982649 0.830783 0.888347 C\n0.485132 0.144956 0.690384 C\n0.014868 0.144956 0.190384 C\n0.514868 0.855044 0.309616 C\n0.985132 0.855044 0.809616 C\n0.415837 0.583499 0.070070 C\n0.084163 0.583499 0.570070 C\n0.584163 0.416501 0.929930 C\n0.915837 0.416501 0.429930 C\n0.316418 0.537822 0.052040 C\n0.183582 0.537822 0.552040 C\n0.683582 0.462178 0.947960 C\n0.816418 0.462178 0.447960 C\n0.270329 0.415299 0.063472 C\n0.229671 0.415299 0.563472 C\n0.729671 0.584701 0.936528 C\n0.770329 0.584701 0.436528 C\n0.361612 0.332074 0.106252 C\n0.138388 0.332074 0.606252 C\n0.638388 0.667926 0.893748 C\n0.861612 0.667926 0.393748 C\n0.465472 0.304928 0.140857 C\n0.034528 0.304928 0.640857 C\n0.534528 0.695072 0.859143 C\n0.965472 0.695072 0.359143 C\n0.477282 0.448541 0.114522 C\n0.022718 0.448541 0.614522 C\n0.522718 0.551459 0.885478 C\n0.977282 0.551459 0.385478 C\n0.069503 0.293934 0.875658 C\n0.430497 0.293934 0.375658 C\n0.930497 0.706066 0.124342 C\n0.569503 0.706066 0.624342 C\n0.013728 0.432543 0.834594 C\n0.486272 0.432543 0.334594 C\n0.986272 0.567457 0.165406 C\n0.513728 0.567457 0.665406 C\n0.914149 0.498866 0.801651 C\n0.585851 0.498866 0.301651 C\n0.085851 0.501134 0.198349 C\n0.414149 0.501134 0.698349 C\n0.871977 0.365454 0.823820 C\n0.628023 0.365454 0.323820 C\n0.128023 0.634546 0.176180 C\n0.371977 0.634546 0.676180 C\n0.873934 0.217048 0.857654 C\n0.626066 0.217048 0.357654 C\n0.126066 0.782952 0.142346 C\n0.373934 0.782952 0.642346 C\n0.982417 0.203800 0.880068 C\n0.517583 0.203800 0.380068 C\n0.017583 0.796200 0.119932 C\n0.482417 0.796200 0.619932 C\n0.538634 0.074702 0.844569 C\n0.961366 0.074702 0.344569 C\n0.461366 0.925298 0.155431 C\n0.038634 0.925298 0.655431 C\n0.445771 0.736174 0.045026 C\n0.054229 0.736174 0.545026 C\n0.554229 0.263826 0.954974 C\n0.945771 0.263826 0.454974 C\n0.190406 0.270878 0.902527 C\n0.309594 0.270878 0.402527 C\n0.809594 0.729122 0.097473 C\n0.690406 0.729122 0.597473 C\n0.437980 0.096610 0.859660 O\n0.062020 0.096610 0.359660 O\n0.562020 0.903390 0.140340 O\n0.937980 0.903390 0.640340 O\n0.621893 0.024236 0.897906 O\n0.878107 0.024236 0.397906 O\n0.378107 0.975764 0.102094 O\n0.121893 0.975764 0.602094 O\n0.365787 0.833480 0.015268 O\n0.134213 0.833480 0.515268 O\n0.634213 0.166520 0.984732 O\n0.865787 0.166520 0.484732 O\n0.548089 0.759330 0.054249 O\n0.951911 0.759330 0.554249 O\n0.451911 0.240670 0.945751 O\n0.048089 0.240670 0.445751 O\n0.226820 0.129960 0.938165 O\n0.273180 0.129960 0.438165 O\n0.773180 0.870040 0.061835 O\n0.726820 0.870040 0.561835 O\n0.244732 0.378237 0.889819 O\n0.255268 0.378237 0.389819 O\n0.755268 0.621763 0.110181 O\n0.744732 0.621763 0.610181 O\n",
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"volume": 1944.193677612608,
"volume_molar": 10.453757135076058,
"formula_full": "Cr4 C84 O24",
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{
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"created_at": "2022-09-04T14:40:23.896135Z",
"structure_string": "K12 Sn4 Te12\n1.0\n13.883245 0.000000 0.000000\n0.000000 9.728075 0.000000\n0.000000 4.402221 8.698226\nK Sn Te\n12 4 12\ndirect\n0.718195 0.054864 0.796518 K\n0.218195 0.945136 0.703482 K\n0.281805 0.945136 0.203482 K\n0.781805 0.054864 0.296518 K\n0.065409 0.276252 0.206532 K\n0.565409 0.723748 0.293468 K\n0.934591 0.723748 0.793468 K\n0.434591 0.276252 0.706532 K\n0.656808 0.501637 0.010941 K\n0.156808 0.498363 0.489059 K\n0.343192 0.498363 0.989059 K\n0.843192 0.501637 0.510941 K\n0.991744 0.845478 0.123822 Sn\n0.491744 0.154522 0.376178 Sn\n0.008256 0.154522 0.876178 Sn\n0.508256 0.845478 0.623822 Sn\n0.025030 0.855618 0.400040 Te\n0.525030 0.144382 0.099960 Te\n0.974970 0.144382 0.599960 Te\n0.474970 0.855618 0.900040 Te\n0.806905 0.739175 0.117901 Te\n0.306905 0.260825 0.382099 Te\n0.193095 0.260825 0.882099 Te\n0.693095 0.739175 0.617901 Te\n0.133720 0.670725 0.074652 Te\n0.633720 0.329275 0.425348 Te\n0.866280 0.329275 0.925348 Te\n0.366280 0.670725 0.574652 Te\n",
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{
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"structure_string": "Ba2 Zr1 O6\n1.0\n4.211208 0.000000 0.000000\n0.000000 4.211208 0.000000\n0.000000 0.000000 8.382841\nBa Zr O\n2 1 6\ndirect\n0.000000 0.000000 0.774939 Ba\n0.000000 0.000000 0.225061 Ba\n0.500000 0.500000 0.500000 Zr\n0.500000 0.500000 0.750658 O\n0.500000 0.500000 0.249342 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
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{
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