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{
"id": "mp-1222232",
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{
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"density": 6.690289396290579,
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"volume": 478.3207947468386,
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"formula_full": "Sm8 Ru4 O20",
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},
{
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"created_at": "2022-09-04T14:43:20.411558Z",
"structure_string": "Zr2 Ge2 N4\n1.0\n3.955633 0.000000 0.000000\n0.000000 3.955633 0.000000\n0.000000 0.000000 7.839118\nZr Ge N\n2 2 4\ndirect\n0.750000 0.750000 0.610888 Zr\n0.250000 0.250000 0.389112 Zr\n0.750000 0.750000 0.112165 Ge\n0.250000 0.250000 0.887835 Ge\n0.750000 0.250000 0.500000 N\n0.250000 0.750000 0.500000 N\n0.750000 0.750000 0.878963 N\n0.250000 0.250000 0.121037 N\n",
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"updated_at": "2021-11-28T01:36:08.200000Z",
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},
{
"id": "mp-14623",
"created_at": "2022-09-04T14:43:20.513634Z",
"structure_string": "K10 Cu2 As4\n1.0\n2.893529 -5.011739 0.000000\n2.893529 5.011739 0.000000\n0.000000 0.000000 18.950080\nK Cu As\n10 2 4\ndirect\n0.333333 0.666667 0.549251 K\n0.666667 0.333333 0.049251 K\n0.666667 0.333333 0.450749 K\n0.333333 0.666667 0.950749 K\n0.000000 0.000000 0.145243 K\n0.000000 0.000000 0.645243 K\n0.000000 0.000000 0.854757 K\n0.000000 0.000000 0.354757 K\n0.333333 0.666667 0.750000 K\n0.666667 0.333333 0.250000 K\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.373281 As\n0.666667 0.333333 0.873281 As\n0.666667 0.333333 0.626719 As\n0.333333 0.666667 0.126719 As\n",
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"elements": [
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"As"
],
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"density_atomic": 0.029111370666297126,
"volume": 549.6134202476269,
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"formula_full": "K10 Cu2 As4",
"formula_reduced": "K5CuAs2",
"formula_anonymous": "AB2C5",
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{
"id": "mp-1220467",
"created_at": "2022-09-04T14:43:20.662430Z",
"structure_string": "Nd2 Fe1 Co17 Si8\n1.0\n0.000000 5.488249 5.747638\n5.473815 0.000000 5.747638\n5.473815 5.488249 0.000000\nNd Fe Co Si\n2 1 17 8\ndirect\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.750000 Nd\n0.000000 0.000000 0.000000 Fe\n0.448373 0.191101 0.808899 Co\n0.191101 0.448373 0.551627 Co\n0.949057 0.691270 0.050943 Co\n0.691270 0.949057 0.308730 Co\n0.551627 0.808899 0.191101 Co\n0.808899 0.551627 0.448373 Co\n0.050943 0.308730 0.949057 Co\n0.308730 0.050943 0.691270 Co\n0.701470 0.298530 0.069474 Co\n0.298530 0.701470 0.930526 Co\n0.199890 0.800110 0.430268 Co\n0.800110 0.199890 0.569732 Co\n0.430268 0.569732 0.199890 Co\n0.569732 0.430268 0.800110 Co\n0.069474 0.930526 0.701470 Co\n0.930526 0.069474 0.298530 Co\n0.500000 0.500000 0.500000 Co\n0.708344 0.047361 0.952639 Si\n0.047361 0.708344 0.291656 Si\n0.208803 0.547866 0.791197 Si\n0.547866 0.208803 0.452134 Si\n0.291656 0.952639 0.047361 Si\n0.952639 0.291656 0.708344 Si\n0.791197 0.452134 0.208803 Si\n0.452134 0.791197 0.547866 Si\n",
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"formula_full": "Nd2 Fe1 Co17 Si8",
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"energy": -194.97242332,
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{
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"created_at": "2022-09-04T14:43:20.677432Z",
"structure_string": "Ge4 Pt4 S4\n1.0\n5.913653 0.000000 0.000000\n0.000000 5.935462 0.000000\n0.000000 0.000000 5.970550\nGe Pt S\n4 4 4\ndirect\n0.612941 0.885596 0.867906 Ge\n0.112941 0.114404 0.132094 Ge\n0.112941 0.614404 0.867906 Ge\n0.612941 0.385596 0.132094 Ge\n0.999010 0.498913 0.250986 Pt\n0.499010 0.501087 0.749014 Pt\n0.499010 0.001087 0.250986 Pt\n0.999010 0.998913 0.749014 Pt\n0.387049 0.112729 0.636894 S\n0.887049 0.887271 0.363106 S\n0.887049 0.387271 0.636894 S\n0.387049 0.612729 0.363106 S\n",
"nsites": 12,
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],
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"density": 9.501672914630086,
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"volume": 209.5678732406999,
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"formula_full": "Ge4 Pt4 S4",
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{
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"structure_string": "Mn2 Cu1 Ge1\n1.0\n-2.977368 -2.977368 0.000000\n-2.977368 0.000000 -2.977368\n0.000000 -2.977368 -2.977368\nMn Cu Ge\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Cu\n0.250000 0.250000 0.250000 Ge\n",
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"formula_full": "Mn2 Cu1 Ge1",
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{
"id": "mp-773489",
"created_at": "2022-09-04T14:43:20.713052Z",
"structure_string": "Li8 V6 P16 O58\n1.0\n9.747548 0.000000 0.000000\n-4.839771 8.487066 0.000000\n-0.122830 -0.109117 14.136239\nLi V P O\n8 6 16 58\ndirect\n0.907003 0.679260 0.055229 Li\n0.778324 0.082257 0.055108 Li\n0.309239 0.226762 0.062743 Li\n0.681035 0.912960 0.441168 Li\n0.331256 0.099173 0.558567 Li\n0.227921 0.911200 0.940498 Li\n0.322943 0.655394 0.608950 Li\n0.004072 0.998188 0.508478 Li\n0.569369 0.001528 0.247987 V\n0.430568 0.000342 0.751149 V\n0.574328 0.567636 0.752878 V\n0.434334 0.439086 0.253815 V\n0.000308 0.562024 0.258650 V\n0.995454 0.425899 0.745757 V\n0.918394 0.684496 0.839669 P\n0.777008 0.694229 0.340842 P\n0.919469 0.222180 0.345414 P\n0.667151 0.335674 0.132380 P\n0.662231 0.333603 0.627694 P\n0.772036 0.088053 0.837803 P\n0.681483 0.903991 0.658277 P\n0.318170 0.234385 0.846437 P\n0.683197 0.767526 0.154986 P\n0.317053 0.090724 0.341789 P\n0.226547 0.906632 0.162071 P\n0.338114 0.670108 0.371385 P\n0.330190 0.664038 0.868060 P\n0.085958 0.778800 0.655275 P\n0.222298 0.308134 0.662032 P\n0.084725 0.314810 0.159769 P\n0.003555 0.803122 0.574193 O\n0.913923 0.656634 0.335112 O\n0.763222 0.753575 0.070040 O\n0.749163 0.661757 0.835661 O\n0.908449 0.525227 0.818605 O\n0.816935 0.482152 0.178415 O\n0.917576 0.381766 0.331265 O\n0.993202 0.231709 0.073665 O\n0.916680 0.257016 0.828689 O\n0.663337 0.479938 0.677752 O\n0.618093 0.536090 0.329117 O\n0.812584 0.335710 0.673221 O\n0.668146 0.343258 0.027214 O\n0.666945 0.344791 0.523228 O\n0.669051 0.184480 0.168759 O\n0.477600 0.381400 0.821530 O\n0.517781 0.335653 0.174791 O\n0.745426 0.084603 0.335169 O\n0.790806 0.995676 0.749085 O\n0.767315 0.978416 0.569369 O\n0.765052 0.011709 0.929056 O\n0.620123 0.097227 0.816183 O\n0.512166 0.185135 0.664147 O\n0.662058 0.914777 0.156592 O\n0.472394 0.090643 0.328340 O\n0.345086 0.261091 0.327279 O\n0.793967 0.793322 0.247241 O\n0.788102 0.792245 0.424484 O\n0.207107 0.198739 0.583572 O\n0.656147 0.734534 0.668634 O\n0.517756 0.890456 0.669608 O\n0.334208 0.083708 0.839111 O\n0.490955 0.815500 0.336522 O\n0.379199 0.897807 0.180425 O\n0.239043 0.995532 0.072865 O\n0.233539 0.024840 0.432220 O\n0.204462 0.995316 0.251964 O\n0.261455 0.918389 0.661585 O\n0.473914 0.658664 0.821059 O\n0.522650 0.618458 0.177290 O\n0.329873 0.817254 0.832974 O\n0.326154 0.655055 0.972643 O\n0.333042 0.661404 0.476715 O\n0.188668 0.671402 0.327942 O\n0.375105 0.470274 0.667342 O\n0.331581 0.518985 0.325702 O\n0.079924 0.740096 0.162526 O\n0.012388 0.798571 0.754494 O\n0.002072 0.757516 0.931309 O\n0.094595 0.624646 0.662882 O\n0.181204 0.523639 0.816598 O\n0.090866 0.474391 0.180884 O\n0.255619 0.341651 0.161426 O\n0.253660 0.246028 0.938733 O\n0.200986 0.217786 0.761108 O\n0.081586 0.342346 0.661115 O\n0.997127 0.208340 0.431935 O\n0.004032 0.207793 0.251713 O\n",
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"formula_full": "Li8 V6 P16 O58",
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{
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"structure_string": "Sr2 Mn3 Bi2 O2\n1.0\n-2.188828 2.188828 10.601546\n2.188828 -2.188828 10.601546\n2.188828 2.188828 -10.601546\nSr Mn Bi O\n2 3 2 2\ndirect\n0.575569 0.575569 0.000000 Sr\n0.424431 0.424431 0.000000 Sr\n0.000000 0.000000 0.000000 Mn\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.840772 0.840772 0.000000 Bi\n0.159228 0.159228 0.000000 Bi\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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{
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"structure_string": "La18 In2 Si6 S42\n1.0\n7.803981 -9.020975 0.000000\n7.803981 9.020975 0.000000\n-2.623773 0.000000 11.635976\nLa In Si S\n18 2 6 42\ndirect\n0.210168 0.447516 0.084401 La\n0.548490 0.775660 0.430301 La\n0.883871 0.121903 0.759790 La\n0.430301 0.548490 0.775660 La\n0.759790 0.883871 0.121903 La\n0.084401 0.210168 0.447516 La\n0.121903 0.759790 0.883871 La\n0.447516 0.084401 0.210168 La\n0.775660 0.430301 0.548490 La\n0.120617 0.894210 0.239464 La\n0.459545 0.221612 0.584023 La\n0.785102 0.547208 0.910338 La\n0.910338 0.785102 0.547208 La\n0.239464 0.120617 0.894210 La\n0.584023 0.459545 0.221612 La\n0.221612 0.584023 0.459545 La\n0.547208 0.910338 0.785102 La\n0.894210 0.239464 0.120617 La\n0.838663 0.838663 0.838663 In\n0.338651 0.338651 0.338651 In\n0.888990 0.555190 0.223152 Si\n0.223152 0.888990 0.555190 Si\n0.555190 0.223152 0.888990 Si\n0.722114 0.055951 0.389272 Si\n0.055951 0.389272 0.722114 Si\n0.389272 0.722114 0.055951 Si\n0.734579 0.896874 0.649315 S\n0.062014 0.231698 0.974770 S\n0.391845 0.556308 0.309017 S\n0.974770 0.062014 0.231698 S\n0.309017 0.391845 0.556308 S\n0.649315 0.734579 0.896874 S\n0.556308 0.309017 0.391845 S\n0.896874 0.649315 0.734579 S\n0.231698 0.974770 0.062014 S\n0.946522 0.781843 0.028957 S\n0.285754 0.123566 0.371303 S\n0.616814 0.447381 0.704415 S\n0.704415 0.616814 0.447381 S\n0.028957 0.946522 0.781843 S\n0.371303 0.285754 0.123566 S\n0.123566 0.371303 0.285754 S\n0.447381 0.704415 0.616814 S\n0.781843 0.028957 0.946522 S\n0.678375 0.342275 0.011240 S\n0.011240 0.678375 0.342275 S\n0.342275 0.011240 0.678375 S\n0.842302 0.178684 0.510884 S\n0.178684 0.510884 0.842302 S\n0.510884 0.842302 0.178684 S\n0.771327 0.888672 0.367205 S\n0.106589 0.222365 0.697011 S\n0.440492 0.556425 0.029099 S\n0.697011 0.106589 0.222365 S\n0.029099 0.440492 0.556425 S\n0.367205 0.771327 0.888672 S\n0.556425 0.029099 0.440492 S\n0.888672 0.367205 0.771327 S\n0.222365 0.697011 0.106589 S\n0.746120 0.629163 0.151752 S\n0.079149 0.961821 0.485605 S\n0.409068 0.294351 0.822120 S\n0.822120 0.409068 0.294351 S\n0.151752 0.746120 0.629163 S\n0.485605 0.079149 0.961821 S\n0.961821 0.485605 0.079149 S\n0.294351 0.822120 0.409068 S\n0.629163 0.151752 0.746120 S\n",
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}