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{
"id": "mp-1235784",
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"structure_string": "Sr2 Li1 Cd1 W1 O6\n1.0\n5.663482 -0.488146 -2.483698\n-2.579496 5.398684 -2.926981\n0.263449 -0.150827 5.437342\nSr Li Cd W O\n2 1 1 1 6\ndirect\n0.717786 0.276915 0.459111 Sr\n0.282214 0.723085 0.540889 Sr\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 W\n0.686959 0.850665 0.036695 O\n0.166168 0.838731 0.156643 O\n0.833831 0.161269 0.843357 O\n0.313041 0.149335 0.963305 O\n0.152671 0.313256 0.493934 O\n0.847329 0.686744 0.506066 O\n",
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{
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"structure_string": "Sr1 Li1 Nb2 O6 F1\n1.0\n-1.937340 1.937340 10.446668\n1.937340 -1.937340 10.446668\n1.937340 1.937340 -10.446668\nSr Li Nb O F\n1 1 2 6 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500000 Li\n0.617827 0.617827 0.000000 Nb\n0.382173 0.382173 0.000000 Nb\n0.704138 0.704138 0.000000 O\n0.592945 0.092945 0.500000 O\n0.907055 0.407055 0.500000 O\n0.295862 0.295862 0.000000 O\n0.091824 0.591824 0.500000 O\n0.408176 0.908176 0.500000 O\n0.500000 0.500000 0.000000 F\n",
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"formula_full": "Sr1 Li1 Nb2 O6 F1",
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{
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"structure_string": "Ba2 Sm2 C4 O12 F2\n1.0\n12.900979 -2.534291 0.000000\n12.900979 2.534291 0.000000\n12.403138 0.000000 4.361197\nBa Sm C O F\n2 2 4 12 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.254903 0.254903 0.254903 Sm\n0.745097 0.745097 0.745097 Sm\n0.874680 0.874680 0.874680 C\n0.125320 0.125320 0.125320 C\n0.606540 0.606540 0.606540 C\n0.393460 0.393460 0.393460 C\n0.978549 0.978549 0.421588 O\n0.421588 0.978549 0.978549 O\n0.688882 0.247037 0.247037 O\n0.247037 0.247037 0.688882 O\n0.247037 0.688882 0.247037 O\n0.752963 0.311118 0.752963 O\n0.311118 0.752963 0.752963 O\n0.752963 0.752963 0.311118 O\n0.578412 0.021451 0.021451 O\n0.021451 0.021451 0.578412 O\n0.021451 0.578412 0.021451 O\n0.978549 0.421588 0.978549 O\n0.314109 0.314109 0.314109 F\n0.685891 0.685891 0.685891 F\n",
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"formula_full": "Ba2 Sm2 C4 O12 F2",
"formula_reduced": "BaSmC2O6F",
"formula_anonymous": "ABCD2E6",
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"updated_at": "2021-11-28T01:35:17.192000Z",
"spacegroup": 166
},
{
"id": "mp-1227696",
"created_at": "2022-09-04T14:41:05.199073Z",
"structure_string": "Ba1 Sr2 Sc1 In1 O6\n1.0\n-2.079343 2.079343 10.423027\n2.079343 -2.079343 10.423027\n2.079343 2.079343 -10.423027\nBa Sr Sc In O\n1 2 1 1 6\ndirect\n0.318877 0.318877 0.000000 Ba\n0.498629 0.498629 0.000000 Sr\n0.682300 0.682300 0.000000 Sr\n0.900433 0.900433 0.000000 Sc\n0.098086 0.098086 0.000000 In\n0.919932 0.419932 0.500000 O\n0.419932 0.919932 0.500000 O\n0.079646 0.579646 0.500000 O\n0.579646 0.079646 0.500000 O\n0.804455 0.804455 0.000000 O\n0.198062 0.198062 0.000000 O\n",
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"elements": [
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],
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"density": 5.235391250736887,
"density_atomic": 0.061022017435582394,
"volume": 180.26280451333977,
"volume_molar": 9.868799841560868,
"formula_full": "Ba1 Sr2 Sc1 In1 O6",
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"spacegroup": 107
},
{
"id": "mp-1173263",
"created_at": "2022-09-04T14:40:17.916412Z",
"structure_string": "Sr8 Mn4 Bi4 Pb4 O24\n1.0\n5.417190 5.511825 0.002539\n-5.417330 5.511962 0.002341\n0.000188 2.761088 12.203466\nSr Mn Bi Pb O\n8 4 4 4 24\ndirect\n0.287243 0.792508 0.347760 Sr\n0.786196 0.293181 0.347824 Sr\n0.706915 0.213932 0.652165 Sr\n0.207566 0.712827 0.652257 Sr\n0.708499 0.716190 0.652700 Sr\n0.209166 0.216775 0.652782 Sr\n0.783150 0.790724 0.347248 Sr\n0.283717 0.291385 0.347274 Sr\n0.496782 0.003328 0.500014 Mn\n0.996756 0.503188 0.500010 Mn\n0.996614 0.003223 0.500014 Mn\n0.496466 0.503181 0.499959 Mn\n0.432401 0.406249 0.869828 Bi\n0.932511 0.906303 0.869643 Bi\n0.093720 0.067505 0.130357 Bi\n0.593778 0.567568 0.130174 Bi\n0.604572 0.089695 0.129604 Pb\n0.104185 0.589810 0.129816 Pb\n0.410269 0.895769 0.870194 Pb\n0.910291 0.395454 0.870378 Pb\n0.749382 0.003860 0.494522 O\n0.249185 0.503789 0.494091 O\n0.496207 0.750776 0.505886 O\n0.996168 0.250568 0.505469 O\n0.244347 0.001633 0.505070 O\n0.744332 0.501542 0.505523 O\n0.498480 0.255648 0.494462 O\n0.998455 0.755625 0.495010 O\n0.531951 0.038005 0.311482 O\n0.030125 0.537923 0.311964 O\n0.462221 0.969940 0.688062 O\n0.962004 0.468065 0.688508 O\n0.930240 0.945502 0.697250 O\n0.430070 0.445530 0.697302 O\n0.554441 0.569895 0.302714 O\n0.054597 0.069748 0.302760 O\n0.860024 0.921019 0.139459 O\n0.359946 0.421220 0.139570 O\n0.578798 0.640065 0.860426 O\n0.078982 0.139983 0.860544 O\n0.660948 0.246750 0.855566 O\n0.161167 0.746601 0.855547 O\n0.253391 0.838850 0.144456 O\n0.753344 0.339070 0.144357 O\n",
"nsites": 44,
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"elements": [
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],
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"density": 6.766599119464753,
"density_atomic": 0.0603813040592333,
"volume": 728.7023804063018,
"volume_molar": 9.973518879440489,
"formula_full": "Sr8 Mn4 Bi4 Pb4 O24",
"formula_reduced": "Sr2MnBiPbO6",
"formula_anonymous": "ABCD2E6",
"energy": -300.12090309,
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"spacegroup": 3
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{
"id": "mp-39511",
"created_at": "2022-09-04T14:47:40.423595Z",
"structure_string": "Li2 Ca2 Ta4 O12 F2\n1.0\n-3.676534 3.728825 5.220977\n3.676534 -3.728825 5.220977\n3.676534 3.728825 -5.220977\nLi Ca Ta O F\n2 2 4 12 2\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.500000 0.000000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.817994 0.073839 0.139124 O\n0.814944 0.064944 0.750000 O\n0.817994 0.678869 0.744155 O\n0.434715 0.073839 0.755845 O\n0.565285 0.321131 0.639124 O\n0.573837 0.323837 0.250000 O\n0.434715 0.678869 0.360876 O\n0.426163 0.676163 0.750000 O\n0.565285 0.926161 0.244155 O\n0.182006 0.321131 0.255845 O\n0.182006 0.926161 0.860876 O\n0.185056 0.935056 0.250000 O\n0.119607 0.369607 0.750000 F\n0.880393 0.630393 0.250000 F\n",
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"elements": [
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],
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"density": 6.077333360996901,
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"formula_full": "Li2 Ca2 Ta4 O12 F2",
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"updated_at": "2021-11-28T01:38:16.242000Z",
"spacegroup": 74
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{
"id": "mp-1236462",
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"structure_string": "Sr1 Li1 Eu1 Co2 O6\n1.0\n3.796551 0.000000 0.000000\n0.000000 4.596917 0.000000\n0.000000 0.000000 7.405507\nSr Li Eu Co O\n1 1 1 2 6\ndirect\n0.000000 -0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Li\n-0.000000 -0.000000 -0.000000 Eu\n0.500000 0.500000 0.240687 Co\n0.500000 0.500000 0.759313 Co\n0.000000 0.500000 0.253718 O\n0.000000 0.500000 0.746282 O\n0.500000 0.500000 -0.000000 O\n0.500000 0.500000 0.500000 O\n0.500000 -0.000000 0.235654 O\n0.500000 -0.000000 0.764346 O\n",
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"density": 5.915101444152435,
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"formula_full": "Sr1 Li1 Eu1 Co2 O6",
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{
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"structure_string": "K8 Sn4 H4 O4 F24\n1.0\n0.000000 6.975040 8.984058\n6.222704 0.000000 8.984058\n6.222704 6.975040 0.000000\nK Sn H O F\n8 4 4 4 24\ndirect\n0.249715 0.499293 0.747728 K\n0.503264 0.747728 0.499293 K\n0.750707 0.000285 0.746736 K\n0.502272 0.746736 0.000285 K\n0.655489 0.344511 0.344511 K\n0.092688 0.907312 0.907312 K\n0.342688 0.157312 0.157312 K\n0.905489 0.594511 0.594511 K\n0.590499 0.405081 0.843961 Sn\n0.160459 0.843961 0.405081 Sn\n0.406039 0.089541 0.659501 Sn\n0.844919 0.659501 0.089541 Sn\n0.752193 0.145935 0.112894 H\n0.988979 0.112894 0.145935 H\n0.137106 0.261021 0.497807 H\n0.104065 0.497807 0.261021 H\n0.835667 0.081799 0.168538 O\n0.913996 0.168538 0.081799 O\n0.168201 0.414333 0.336004 O\n0.081462 0.336004 0.414333 O\n0.673084 0.543963 0.751593 F\n0.031359 0.751593 0.543963 F\n0.492386 0.281660 0.921968 F\n0.303986 0.921968 0.281660 F\n0.328032 0.946014 0.757614 F\n0.968340 0.757614 0.946014 F\n0.498407 0.218641 0.576916 F\n0.706037 0.576916 0.218641 F\n0.572234 0.408659 0.065785 F\n0.953322 0.065785 0.408659 F\n0.804088 0.187896 0.828401 F\n0.179614 0.828401 0.187896 F\n0.421599 0.070386 0.445912 F\n0.062104 0.445912 0.070386 F\n0.184215 0.296678 0.677766 F\n0.841341 0.677766 0.296678 F\n0.365566 0.609649 0.860446 F\n0.164340 0.860446 0.609649 F\n0.604653 0.415124 0.617805 F\n0.362418 0.617805 0.415124 F\n0.632195 0.887582 0.645347 F\n0.834876 0.645347 0.887582 F\n0.389554 0.085660 0.884434 F\n0.640351 0.884434 0.085660 F\n",
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{
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"structure_string": "Ba2 Li1 Ho1 Ru1 O6\n1.0\n5.591016 -0.176950 2.935711\n1.695888 4.796695 2.937364\n-0.003846 -0.000751 5.878174\nBa Li Ho Ru O\n2 1 1 1 6\ndirect\n0.776933 0.740447 0.742173 Ba\n0.370393 0.210057 0.209493 Ba\n0.893201 0.367714 0.371370 Li\n0.439281 0.520056 0.520608 Ho\n0.992333 0.002287 0.003092 Ru\n0.213480 0.770035 0.769880 O\n0.215167 0.769685 0.245462 O\n0.748955 0.247196 0.756653 O\n0.213480 0.246605 0.769880 O\n0.750680 0.246767 0.248403 O\n0.750680 0.754150 0.248403 O\n",
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{
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"elements": [
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],
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"density": 2.2841768776653475,
"density_atomic": 0.07630983968180888,
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"volume_molar": 7.891696254520618,
"formula_full": "Na8 Mg8 P8 C16 O48",
"formula_reduced": "NaMgP(CO3)2",
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"updated_at": "2021-11-28T01:36:49.729000Z",
"spacegroup": 61
},
{
"id": "mp-662583",
"created_at": "2022-09-04T14:44:16.924864Z",
"structure_string": "Ca6 Ce6 C12 O36 F6\n1.0\n3.618052 6.280161 0.000000\n-3.618052 6.280161 0.000000\n0.000000 4.199866 18.390416\nCa Ce C O F\n6 6 12 36 6\ndirect\n0.841977 0.344089 0.000166 Ca\n0.655911 0.158023 0.499834 Ca\n0.158023 0.655911 0.999834 Ca\n0.500000 0.000000 0.000000 Ca\n0.344089 0.841977 0.500166 Ca\n0.000000 0.500000 0.500000 Ca\n0.925832 0.413859 0.750331 Ce\n0.413859 0.925832 0.250331 Ce\n0.586141 0.074168 0.749669 Ce\n0.242022 0.757978 0.750000 Ce\n0.757978 0.242022 0.250000 Ce\n0.074168 0.586141 0.249669 Ce\n0.919534 0.129928 0.614555 C\n0.748577 0.667637 0.118294 C\n0.332363 0.251423 0.381706 C\n0.129928 0.919534 0.114555 C\n0.700289 0.498102 0.386259 C\n0.251423 0.332363 0.881706 C\n0.080466 0.870072 0.385445 C\n0.870072 0.080466 0.885445 C\n0.498102 0.700289 0.886259 C\n0.501898 0.299711 0.113741 C\n0.667637 0.748577 0.618294 C\n0.299711 0.501898 0.613741 C\n0.173185 0.449612 0.822671 O\n0.736517 0.132343 0.620169 O\n0.616090 0.848192 0.554341 O\n0.550388 0.826815 0.677329 O\n0.565508 0.843044 0.122229 O\n0.314025 0.459414 0.547995 O\n0.015358 0.147906 0.549729 O\n0.449612 0.173185 0.322671 O\n0.622113 0.717635 0.829306 O\n0.848192 0.616090 0.054341 O\n0.717635 0.622113 0.329306 O\n0.867657 0.263483 0.879831 O\n0.459414 0.314025 0.047995 O\n0.888954 0.999628 0.826994 O\n0.303894 0.674103 0.620930 O\n0.383910 0.151808 0.445659 O\n0.999628 0.888954 0.326994 O\n0.151808 0.383910 0.945659 O\n0.984642 0.852094 0.450271 O\n0.263483 0.867657 0.379831 O\n0.434492 0.156956 0.877771 O\n0.696106 0.325897 0.379070 O\n0.540586 0.685975 0.952005 O\n0.000372 0.111046 0.673006 O\n0.377887 0.282365 0.170694 O\n0.147906 0.015358 0.049729 O\n0.282365 0.377887 0.670694 O\n0.843044 0.565508 0.622229 O\n0.674103 0.303894 0.120930 O\n0.685975 0.540586 0.452005 O\n0.156956 0.434492 0.377771 O\n0.826815 0.550388 0.177329 O\n0.852094 0.984642 0.950271 O\n0.325897 0.696106 0.879070 O\n0.132343 0.736517 0.120169 O\n0.111046 0.000372 0.173006 O\n0.756258 0.925988 0.226104 F\n0.243742 0.074012 0.773896 F\n0.925988 0.756258 0.726104 F\n0.074012 0.243742 0.273896 F\n0.414814 0.585186 0.250000 F\n0.585186 0.414814 0.750000 F\n",
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{
"id": "mp-1236266",
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"structure_string": "Sr1 Li1 Eu1 Co2 O6\n1.0\n3.634828 0.004840 -0.305704\n0.040350 3.933427 0.474129\n-0.532811 0.847155 9.397232\nSr Li Eu Co O\n1 1 1 2 6\ndirect\n0.102556 0.829297 0.436051 Sr\n0.788857 0.212067 0.672318 Li\n0.965314 0.030547 0.040081 Eu\n0.543136 0.427087 0.245443 Co\n0.376816 0.643851 0.809427 Co\n0.033567 0.435570 0.216517 O\n0.906543 0.695478 0.705323 O\n0.468074 0.543155 0.013068 O\n0.617031 0.323345 0.454468 O\n0.536192 0.935338 0.229116 O\n0.447629 0.138552 0.819855 O\n",
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"formula_full": "Sr1 Li1 Eu1 Co2 O6",
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]
}