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{
"id": "mp-1184910",
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"structure_string": "K3 Ba1\n1.0\n-3.138507 3.138507 7.190885\n3.138507 -3.138507 7.190885\n3.138507 3.138507 -7.190885\nK Ba\n3 1\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Ba\n",
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{
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"volume": 296.646228814901,
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},
{
"id": "mp-783902",
"created_at": "2022-09-04T14:39:23.334073Z",
"structure_string": "Dy2 V2 O7\n1.0\n3.365575 4.763667 0.190999\n-3.365575 4.763667 -0.190999\n-1.279402 0.000000 5.082544\nDy V O\n2 2 7\ndirect\n0.312124 0.312124 0.500000 Dy\n0.687876 0.687876 0.500000 Dy\n0.242729 0.757271 0.900476 V\n0.757271 0.242729 0.099524 V\n0.068188 0.609042 0.706217 O\n0.390958 0.931812 0.706217 O\n0.418210 0.581790 0.221965 O\n0.581790 0.418210 0.778035 O\n0.000000 0.000000 0.000000 O\n0.609042 0.068188 0.293783 O\n0.931812 0.390958 0.293783 O\n",
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"formula_full": "Dy2 V2 O7",
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"spacegroup": 12
},
{
"id": "mp-772274",
"created_at": "2022-09-04T14:39:14.631698Z",
"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n6.540914 0.000000 0.000000\n0.000000 8.535982 0.000000\n0.000000 0.722333 10.068165\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.001307 0.256806 0.878315 Na\n0.501307 0.743194 0.121685 Na\n0.255996 0.086294 0.623182 Li\n0.250168 0.092302 0.128994 Li\n0.019800 0.272447 0.375358 Li\n0.473338 0.275368 0.371700 Li\n0.480030 0.275738 0.873325 Li\n0.519800 0.727553 0.624642 Li\n0.973338 0.724632 0.628300 Li\n0.980030 0.724262 0.126675 Li\n0.755996 0.913706 0.376818 Li\n0.750168 0.907698 0.871006 Li\n0.745722 0.338168 0.640874 Fe\n0.748707 0.340216 0.146861 Fe\n0.245722 0.661832 0.359126 Fe\n0.248707 0.659784 0.853139 Fe\n0.250937 0.409469 0.603167 P\n0.248206 0.410246 0.109230 P\n0.750937 0.590531 0.396833 P\n0.748206 0.589754 0.890770 P\n0.750465 0.034577 0.606430 C\n0.756877 0.039920 0.105157 C\n0.250465 0.965423 0.393570 C\n0.256877 0.960080 0.894843 C\n0.247792 0.112204 0.419189 O\n0.280750 0.102505 0.928101 O\n0.756549 0.076990 0.727930 O\n0.752161 0.074896 0.228509 O\n0.746546 0.142742 0.507824 O\n0.736512 0.153141 0.011389 O\n0.059346 0.312312 0.648846 O\n0.432513 0.303755 0.656066 O\n0.063903 0.299879 0.149435 O\n0.435550 0.316900 0.169414 O\n0.255668 0.427684 0.447841 O\n0.757159 0.424404 0.343766 O\n0.269407 0.431041 0.955099 O\n0.724587 0.426450 0.835520 O\n0.257159 0.575596 0.656234 O\n0.755668 0.572316 0.552159 O\n0.224587 0.573550 0.164480 O\n0.769407 0.568959 0.044901 O\n0.559346 0.687688 0.351154 O\n0.932513 0.696245 0.343934 O\n0.563903 0.700121 0.850565 O\n0.935550 0.683100 0.830586 O\n0.246546 0.857258 0.492176 O\n0.236512 0.846859 0.988611 O\n0.256549 0.923010 0.272070 O\n0.252161 0.925104 0.771491 O\n0.747792 0.887796 0.580811 O\n0.780750 0.897495 0.071899 O\n",
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],
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"density": 2.831948208218208,
"density_atomic": 0.09250412291044208,
"volume": 562.1371065843609,
"volume_molar": 6.510132273596432,
"formula_full": "Na2 Li10 Fe4 P4 C4 O28",
"formula_reduced": "NaLi5Fe2P2(CO7)2",
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"energy": -373.60427155,
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"updated_at": "2021-11-28T01:34:25.071000Z",
"spacegroup": 4
},
{
"id": "mp-6285",
"created_at": "2022-09-04T14:39:29.534810Z",
"structure_string": "Ba4 Nd8 Ti12 O40\n1.0\n7.676021 0.000000 0.000000\n0.000000 7.784854 0.000000\n0.000000 1.911409 14.417588\nBa Nd Ti O\n4 8 12 40\ndirect\n0.750000 0.128731 0.494212 Ba\n0.250000 0.871269 0.505788 Ba\n0.750000 0.634834 0.466376 Ba\n0.250000 0.365166 0.533624 Ba\n0.250000 0.215289 0.135088 Nd\n0.750000 0.784711 0.864912 Nd\n0.250000 0.294871 0.844013 Nd\n0.750000 0.705129 0.155987 Nd\n0.250000 0.706919 0.167450 Nd\n0.750000 0.293081 0.832550 Nd\n0.250000 0.784973 0.851840 Nd\n0.750000 0.215027 0.148160 Nd\n0.501940 0.932830 0.290435 Ti\n0.001940 0.067170 0.709565 Ti\n0.498060 0.067170 0.709565 Ti\n0.998060 0.932830 0.290435 Ti\n0.499607 0.421254 0.294548 Ti\n0.999607 0.578746 0.705452 Ti\n0.500393 0.578746 0.705452 Ti\n0.000393 0.421254 0.294548 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.250000 0.063564 0.978192 O\n0.750000 0.936436 0.021808 O\n0.750000 0.093387 0.706078 O\n0.250000 0.906613 0.293922 O\n0.250000 0.049510 0.756669 O\n0.750000 0.950490 0.243331 O\n0.484601 0.187412 0.251422 O\n0.984601 0.812588 0.748578 O\n0.515399 0.812588 0.748578 O\n0.015399 0.187412 0.251422 O\n0.548720 0.915070 0.410344 O\n0.048720 0.084930 0.589656 O\n0.451280 0.084930 0.589656 O\n0.951280 0.915070 0.410344 O\n0.451996 0.947431 0.131567 O\n0.750000 0.555076 0.713984 O\n0.951996 0.052569 0.868433 O\n0.048004 0.947431 0.131567 O\n0.545858 0.244736 0.020001 O\n0.045858 0.755264 0.979999 O\n0.454142 0.755264 0.979999 O\n0.954142 0.244736 0.020001 O\n0.250000 0.444753 0.984589 O\n0.750000 0.555247 0.015411 O\n0.033697 0.491261 0.131866 O\n0.533697 0.508739 0.868134 O\n0.966303 0.508739 0.868134 O\n0.466303 0.491261 0.131866 O\n0.966946 0.381967 0.416207 O\n0.466946 0.618033 0.583793 O\n0.033054 0.618033 0.583793 O\n0.533054 0.381967 0.416207 O\n0.978811 0.681093 0.272645 O\n0.478811 0.318907 0.727355 O\n0.021189 0.318907 0.727355 O\n0.521189 0.681093 0.272645 O\n0.750000 0.421591 0.252445 O\n0.250000 0.578409 0.747555 O\n0.250000 0.444924 0.286016 O\n0.548004 0.052569 0.868433 O\n",
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"formula_full": "Ba4 Nd8 Ti12 O40",
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"spacegroup": 11
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{
"id": "mp-1080363",
"created_at": "2022-09-04T14:39:37.015936Z",
"structure_string": "Ce16 Se32\n1.0\n16.464300 0.000000 0.000000\n0.000000 16.464300 0.000000\n0.000000 0.000000 14.127133\nCe Se\n16 32\ndirect\n0.378972 0.669332 0.312603 Ce\n0.621028 0.330668 0.312603 Ce\n0.121028 0.169332 0.687397 Ce\n0.878972 0.830668 0.687397 Ce\n0.621028 0.330668 0.687397 Ce\n0.378972 0.669332 0.687397 Ce\n0.878972 0.830668 0.312603 Ce\n0.121028 0.169332 0.312603 Ce\n0.169332 0.878972 0.187397 Ce\n0.830668 0.121028 0.187397 Ce\n0.330668 0.378972 0.812603 Ce\n0.669332 0.621028 0.812603 Ce\n0.830668 0.121028 0.812603 Ce\n0.169332 0.878972 0.812603 Ce\n0.669332 0.621028 0.187397 Ce\n0.330668 0.378972 0.187397 Ce\n0.645208 0.350808 0.500000 Se\n0.354792 0.649192 0.500000 Se\n0.854792 0.850808 0.500000 Se\n0.145208 0.149192 0.500000 Se\n0.850808 0.145208 0.000000 Se\n0.149192 0.854792 0.000000 Se\n0.649192 0.645208 0.000000 Se\n0.350808 0.354792 0.000000 Se\n0.305965 0.805965 0.250000 Se\n0.694035 0.194035 0.250000 Se\n0.194035 0.305965 0.750000 Se\n0.805965 0.694035 0.750000 Se\n0.694035 0.194035 0.750000 Se\n0.305965 0.805965 0.750000 Se\n0.805965 0.694035 0.250000 Se\n0.194035 0.305965 0.250000 Se\n0.316861 0.539804 0.220077 Se\n0.683139 0.460196 0.220077 Se\n0.183139 0.039804 0.779923 Se\n0.816861 0.960196 0.779923 Se\n0.683139 0.460196 0.779923 Se\n0.316861 0.539804 0.779923 Se\n0.816861 0.960196 0.220077 Se\n0.183139 0.039804 0.220077 Se\n0.039804 0.816861 0.279923 Se\n0.960196 0.183139 0.279923 Se\n0.460196 0.316861 0.720077 Se\n0.539804 0.683139 0.720077 Se\n0.960196 0.183139 0.720077 Se\n0.039804 0.816861 0.720077 Se\n0.539804 0.683139 0.279923 Se\n0.460196 0.316861 0.279923 Se\n",
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"elements": [
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"formula_full": "Ce16 Se32",
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{
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"structure_string": "Si1 Pd4\n1.0\n10.557182 -1.437350 0.000000\n10.557182 1.437350 0.000000\n10.361488 0.000000 2.481859\nSi Pd\n1 4\ndirect\n0.000000 0.000000 0.000000 Si\n0.609349 0.609349 0.609349 Pd\n0.202236 0.202236 0.202236 Pd\n0.797764 0.797764 0.797764 Pd\n0.390651 0.390651 0.390651 Pd\n",
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"volume": 75.32127140769833,
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"formula_full": "Si1 Pd4",
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{
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"created_at": "2022-09-04T14:39:17.957563Z",
"structure_string": "Cu2 H8 C4 N2 Cl6 O2\n1.0\n6.320241 0.000000 0.000000\n1.106281 7.844156 0.000000\n1.960560 2.464449 7.769967\nCu H C N Cl O\n2 8 4 2 6 2\ndirect\n0.703289 0.911379 0.612463 Cu\n0.296711 0.088621 0.387537 Cu\n0.969845 0.277637 0.753653 H\n0.030155 0.722363 0.246347 H\n0.913613 0.462039 0.858494 H\n0.086387 0.537961 0.141506 H\n0.719068 0.527215 0.572693 H\n0.280932 0.472785 0.427307 H\n0.509987 0.360047 0.708879 H\n0.490013 0.639953 0.291121 H\n0.884561 0.324804 0.865024 C\n0.115439 0.675196 0.134976 C\n0.569210 0.495360 0.675296 C\n0.430790 0.504640 0.324704 C\n0.757148 0.229779 0.986239 N\n0.242852 0.770221 0.013761 N\n0.621244 0.924662 0.359726 Cl\n0.378756 0.075338 0.640274 Cl\n0.017891 0.759516 0.565442 Cl\n0.982109 0.240484 0.434558 Cl\n0.756028 0.916962 0.857380 Cl\n0.243972 0.083038 0.142620 Cl\n0.477749 0.605733 0.745942 O\n0.522251 0.394267 0.254058 O\n",
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{
"id": "mp-1246492",
"created_at": "2022-09-04T14:39:41.392031Z",
"structure_string": "Mg2 Mn3 In1 S8\n1.0\n6.449507 0.035734 3.777468\n2.216761 6.029338 3.720967\n0.080340 -0.013305 7.417017\nMg Mn In S\n2 3 1 8\ndirect\n0.873912 0.874308 0.874221 Mg\n0.126104 0.125706 0.125750 Mg\n0.499964 0.499939 0.000120 Mn\n0.999986 0.499987 0.500057 Mn\n0.499951 0.999897 0.500115 Mn\n0.500006 0.500109 0.499889 In\n0.741149 0.739184 0.739157 S\n0.252497 0.253096 0.717306 S\n0.252522 0.717454 0.252857 S\n0.717178 0.248797 0.248862 S\n0.747488 0.282553 0.747069 S\n0.282834 0.751216 0.751107 S\n0.258868 0.260804 0.260838 S\n0.747546 0.746947 0.282654 S\n",
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{
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{
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{
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"structure_string": "K8 Li12 Ga4 O16\n1.0\n8.908467 0.000000 0.000000\n0.000000 5.608256 0.000000\n0.000000 4.010301 10.322214\nK Li Ga O\n8 12 4 16\ndirect\n0.992786 0.291048 0.862686 K\n0.492786 0.708952 0.637314 K\n0.007214 0.708952 0.137314 K\n0.507214 0.291048 0.362686 K\n0.727866 0.279912 0.609211 K\n0.227866 0.720088 0.890789 K\n0.272134 0.720088 0.390789 K\n0.772134 0.279912 0.109211 K\n0.261470 0.382756 0.200987 Li\n0.761470 0.617244 0.299013 Li\n0.738530 0.617244 0.799013 Li\n0.238530 0.382756 0.700987 Li\n0.035283 0.093371 0.297234 Li\n0.535283 0.906629 0.202766 Li\n0.964717 0.906629 0.702766 Li\n0.464717 0.093371 0.797234 Li\n0.491028 0.628494 0.069857 Li\n0.991028 0.371506 0.430143 Li\n0.508972 0.371506 0.930143 Li\n0.008972 0.628494 0.569857 Li\n0.288559 0.102786 0.063508 Ga\n0.788559 0.897214 0.436492 Ga\n0.711441 0.897214 0.936492 Ga\n0.211441 0.102786 0.563508 Ga\n0.322224 0.749481 0.142430 O\n0.822224 0.250519 0.357570 O\n0.677776 0.250519 0.857570 O\n0.177776 0.749481 0.642430 O\n0.189894 0.232476 0.381762 O\n0.689894 0.767524 0.118238 O\n0.810106 0.767524 0.618238 O\n0.310106 0.232476 0.881762 O\n0.109040 0.217470 0.115039 O\n0.609040 0.782530 0.384961 O\n0.890960 0.782530 0.884961 O\n0.390960 0.217470 0.615039 O\n0.051367 0.258352 0.623492 O\n0.551367 0.741648 0.876508 O\n0.948633 0.741648 0.376508 O\n0.448633 0.258352 0.123492 O\n",
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}