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{
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{
"id": "mp-754656",
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"structure_string": "Li2 Mn2 O4\n1.0\n-2.756215 1.434858 -0.015106\n-2.744379 -4.281834 -0.008408\n0.381912 1.422713 4.904634\nLi Mn O\n2 2 4\ndirect\n0.999999 0.499999 0.500000 Li\n0.499999 0.999999 0.500000 Li\n0.500000 0.500002 0.000000 Mn\n0.000003 0.000001 0.000001 Mn\n0.524537 0.252215 0.231730 O\n0.024536 0.752214 0.231733 O\n0.475463 0.747784 0.768269 O\n0.975463 0.247785 0.768266 O\n",
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{
"id": "mp-21867",
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"structure_string": "Na4 Fe4 Si8 O24\n1.0\n-0.027023 0.000000 5.363047\n-9.343462 -0.000006 -2.400807\n-0.000006 -8.907234 0.000000\nNa Fe Si O\n4 4 8 24\ndirect\n0.750000 0.500000 0.200707 Na\n0.250000 0.000000 0.700708 Na\n0.250000 0.500000 0.799293 Na\n0.750000 0.000000 0.299294 Na\n0.250003 0.000001 0.102058 Fe\n0.249996 0.500001 0.397930 Fe\n0.749998 0.500000 0.602063 Fe\n0.750001 0.000000 0.897926 Fe\n0.943955 0.709954 0.910960 Si\n0.443955 0.209954 0.410962 Si\n0.556045 0.290046 0.910960 Si\n0.056045 0.790046 0.410962 Si\n0.056045 0.290046 0.089039 Si\n0.556045 0.790045 0.589042 Si\n0.443954 0.709954 0.089039 Si\n0.943955 0.209954 0.589041 Si\n0.022323 0.885846 0.921987 O\n0.522320 0.385846 0.421984 O\n0.477678 0.114155 0.921987 O\n0.977679 0.614155 0.421984 O\n0.977680 0.114154 0.078018 O\n0.477678 0.614154 0.578015 O\n0.522321 0.885846 0.078018 O\n0.022322 0.385846 0.578014 O\n0.941565 0.640121 0.745898 O\n0.441565 0.140122 0.245900 O\n0.558435 0.359879 0.745898 O\n0.058436 0.859878 0.245899 O\n0.058434 0.359877 0.254101 O\n0.558435 0.859880 0.754104 O\n0.441564 0.640122 0.254101 O\n0.941565 0.140121 0.754104 O\n0.660561 0.649209 0.992159 O\n0.160558 0.149209 0.492156 O\n0.839440 0.350791 0.992159 O\n0.339441 0.850791 0.492157 O\n0.339442 0.350791 0.007845 O\n0.839440 0.850791 0.507843 O\n0.160558 0.649209 0.007845 O\n0.660560 0.149208 0.507843 O\n",
"nsites": 40,
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"elements": [
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"volume": 446.9142563275168,
"volume_molar": 6.728451398137567,
"formula_full": "Na4 Fe4 Si8 O24",
"formula_reduced": "NaFe(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -310.57745426,
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"updated_at": "2021-11-28T01:38:31.610000Z",
"spacegroup": 15
},
{
"id": "mp-1034470",
"created_at": "2022-09-04T14:47:11.634614Z",
"structure_string": "Sr1 Mg14 C1 O16\n1.0\n8.651821 0.000000 0.000000\n0.000000 8.599386 -0.000000\n0.000000 -0.000000 4.374467\nSr Mg C O\n1 14 1 16\ndirect\n-0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.262106 0.500000 Mg\n0.000000 0.737894 0.500000 Mg\n0.500000 0.251762 0.500000 Mg\n0.500000 0.748238 0.500000 Mg\n0.259004 0.000000 0.500000 Mg\n0.247383 0.500000 0.500000 Mg\n0.740996 0.000000 0.500000 Mg\n0.752617 0.500000 0.500000 Mg\n0.253798 0.257425 0.000000 Mg\n0.253798 0.742575 0.000000 Mg\n0.746202 0.257425 0.000000 Mg\n0.746202 0.742575 -0.000000 Mg\n-0.000000 0.500000 0.000000 C\n0.270999 -0.000000 0.000000 O\n0.255958 0.500000 0.000000 O\n0.729001 -0.000000 0.000000 O\n0.744042 0.500000 0.000000 O\n0.248515 0.250493 0.500000 O\n0.248515 0.749507 0.500000 O\n0.751485 0.250493 0.500000 O\n0.751485 0.749507 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.272327 -0.000000 O\n0.000000 0.727673 0.000000 O\n0.500000 0.254746 0.000000 O\n0.500000 0.745254 -0.000000 O\n",
"nsites": 32,
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"elements": [
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],
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"density_atomic": 0.09832180992337483,
"volume": 325.46186878515124,
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"formula_full": "Sr1 Mg14 C1 O16",
"formula_reduced": "SrMg14CO16",
"formula_anonymous": "ABC14D16",
"energy": -197.14809161,
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"spacegroup": 47
},
{
"id": "mp-697253",
"created_at": "2022-09-04T14:48:04.602968Z",
"structure_string": "Si1 H12 C2 N6 F6\n1.0\n3.658503 6.366742 0.000000\n-3.658503 6.366742 0.000000\n0.000000 2.564308 5.703176\nSi H C N F\n1 12 2 6 6\ndirect\n0.000000 0.000000 0.000000 Si\n0.454251 0.011517 0.749020 H\n0.011517 0.454251 0.749020 H\n0.545749 0.988483 0.250980 H\n0.988483 0.545749 0.250980 H\n0.694826 0.012449 0.742292 H\n0.012449 0.694826 0.742292 H\n0.305174 0.987551 0.257708 H\n0.987551 0.305174 0.257708 H\n0.694203 0.455051 0.749075 H\n0.455051 0.694203 0.749075 H\n0.305797 0.544949 0.250925 H\n0.544949 0.305797 0.250925 H\n0.724195 0.724195 0.728075 C\n0.275805 0.275805 0.271925 C\n0.619535 0.619535 0.724518 N\n0.380465 0.380465 0.275482 N\n0.618555 0.935575 0.725943 N\n0.935575 0.618555 0.725943 N\n0.381445 0.064425 0.274057 N\n0.064425 0.381445 0.274057 N\n0.817136 0.150225 0.820809 F\n0.150225 0.817136 0.820809 F\n0.182864 0.849775 0.179191 F\n0.849775 0.182864 0.179191 F\n0.146571 0.146571 0.835754 F\n0.853429 0.853429 0.164246 F\n",
"nsites": 27,
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"elements": [
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"H",
"C",
"N",
"F"
],
"chemical_system": "C-F-H-N-Si",
"density": 1.6389611975846674,
"density_atomic": 0.10162400995221722,
"volume": 265.6852451767567,
"volume_molar": 5.925903497442741,
"formula_full": "Si1 H12 C2 N6 F6",
"formula_reduced": "SiH12C2(NF)6",
"formula_anonymous": "AB2C6D6E12",
"energy": -160.58023962,
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"spacegroup": 12
},
{
"id": "mp-561350",
"created_at": "2022-09-04T14:48:23.579499Z",
"structure_string": "Al4 Bi4 S4 Cl16\n1.0\n-6.064025 6.064025 5.682597\n6.064025 -6.064025 5.682597\n6.064025 6.064025 -5.682597\nAl Bi S Cl\n4 4 4 16\ndirect\n0.590653 0.710927 0.729946 Al\n0.139293 0.409347 0.120274 Al\n0.980981 0.860707 0.270054 Al\n0.289073 0.019019 0.879726 Al\n0.807394 0.215291 0.287911 Bi\n0.784709 0.072621 0.592104 Bi\n0.927379 0.519483 0.712089 Bi\n0.480517 0.192606 0.407896 Bi\n0.011037 0.318108 0.584728 S\n0.733380 0.426310 0.415272 S\n0.573690 0.988963 0.307071 S\n0.681892 0.266620 0.692929 S\n0.834144 0.819180 0.383689 Cl\n0.508825 0.813301 0.588130 Cl\n0.822359 0.767488 0.742266 Cl\n0.180820 0.564510 0.014964 Cl\n0.549545 0.165856 0.985036 Cl\n0.919906 0.177641 0.945129 Cl\n0.025223 0.080094 0.257734 Cl\n0.232512 0.974777 0.054871 Cl\n0.225172 0.920695 0.411870 Cl\n0.079305 0.491175 0.304477 Cl\n0.189364 0.135492 0.783860 Cl\n0.351632 0.405504 0.216140 Cl\n0.186699 0.774828 0.695523 Cl\n0.864508 0.648368 0.053872 Cl\n0.435490 0.450455 0.616311 Cl\n0.594496 0.810636 0.946128 Cl\n",
"nsites": 28,
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"elements": [
"Al",
"Bi",
"S",
"Cl"
],
"chemical_system": "Al-Bi-Cl-S",
"density": 3.256818015369465,
"density_atomic": 0.03349879739202902,
"volume": 835.8509015210963,
"volume_molar": 17.977184940474785,
"formula_full": "Al4 Bi4 S4 Cl16",
"formula_reduced": "AlBiSCl4",
"formula_anonymous": "ABCD4",
"energy": -120.91868809,
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"spacegroup": 82
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{
"id": "mp-1078203",
"created_at": "2022-09-04T14:47:25.106547Z",
"structure_string": "Cs2 Tl2 F6\n1.0\n0.000000 4.879712 4.879712\n4.879712 0.000000 4.879712\n4.879712 4.879712 0.000000\nCs Tl F\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.773340 0.226660 0.226660 F\n0.226660 0.226660 0.773340 F\n0.226660 0.773340 0.773340 F\n0.226660 0.773340 0.226660 F\n0.773340 0.226660 0.773340 F\n0.773340 0.773340 0.226660 F\n",
"nsites": 10,
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],
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"density": 5.63476277183663,
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"volume": 232.38739514535249,
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"spacegroup": 225
},
{
"id": "mp-560153",
"created_at": "2022-09-04T14:46:39.654798Z",
"structure_string": "Mn4 Bi4 P4 O20\n1.0\n5.458494 -0.012309 -0.000004\n-2.519566 7.171218 0.000003\n-0.000008 0.000002 11.442345\nMn Bi P O\n4 4 4 20\ndirect\n0.633249 0.189382 0.911667 Mn\n0.866753 0.310619 0.411667 Mn\n0.133292 0.689390 0.588325 Mn\n0.366707 0.810608 0.088326 Mn\n0.625499 0.683785 0.402221 Bi\n0.374501 0.316215 0.597780 Bi\n0.125499 0.183785 0.097780 Bi\n0.874501 0.816215 0.902221 Bi\n0.292318 0.477760 0.849758 P\n0.792318 0.977761 0.650243 P\n0.707682 0.522239 0.150242 P\n0.207682 0.022240 0.349758 P\n0.900434 0.164774 0.582212 O\n0.400432 0.664779 0.917791 O\n0.599566 0.335227 0.082213 O\n0.099568 0.835220 0.417791 O\n0.190413 0.508149 0.726659 O\n0.690407 0.008131 0.773338 O\n0.809593 0.491870 0.273338 O\n0.309588 0.991851 0.226659 O\n0.749204 0.987144 0.024345 O\n0.249215 0.487153 0.475660 O\n0.750796 0.512856 0.524345 O\n0.250786 0.012847 0.975660 O\n0.567524 0.838977 0.577931 O\n0.432465 0.161017 0.422073 O\n0.932474 0.661023 0.077932 O\n0.067535 0.338984 0.922072 O\n0.515039 0.396570 0.825848 O\n0.984960 0.103431 0.325848 O\n0.015039 0.896555 0.674148 O\n0.484962 0.603444 0.174148 O\n",
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"formula_full": "Mn4 Bi4 P4 O20",
"formula_reduced": "MnBiPO5",
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{
"id": "mp-626267",
"created_at": "2022-09-04T14:47:29.558990Z",
"structure_string": "Ca2 H32 O20\n1.0\n6.514610 0.000000 0.000000\n0.966647 6.465900 0.000000\n1.343644 1.014203 11.115925\nCa H O\n2 32 20\ndirect\n0.028186 0.015207 0.756532 Ca\n0.019551 0.042556 0.261846 Ca\n0.270471 0.644240 0.650624 H\n0.128505 0.719535 0.547476 H\n0.720936 0.363876 0.646866 H\n0.857113 0.279952 0.531275 H\n0.710502 0.010032 0.614368 H\n0.583871 0.689509 0.668967 H\n0.316354 0.262503 0.623928 H\n0.449838 0.015753 0.607785 H\n0.685158 0.582515 0.164722 H\n0.988845 0.714527 0.117532 H\n0.267383 0.332077 0.121617 H\n0.018043 0.449439 0.106135 H\n0.358135 0.720588 0.150269 H\n0.264599 0.855129 0.038509 H\n0.646283 0.267860 0.150154 H\n0.719216 0.119908 0.048965 H\n0.956454 0.412277 0.348442 H\n0.701716 0.404164 0.353403 H\n0.276404 0.622850 0.356177 H\n0.014890 0.669367 0.381197 H\n0.375807 0.265734 0.339761 H\n0.283478 0.133188 0.453923 H\n0.611698 0.872979 0.338600 H\n0.693159 0.873092 0.466422 H\n0.130458 0.285589 0.950601 H\n0.260498 0.382188 0.837303 H\n0.846755 0.616041 0.835282 H\n0.864138 0.694461 0.962023 H\n0.642455 0.030513 0.870976 H\n0.611047 0.289009 0.854624 H\n0.389050 0.725449 0.857824 H\n0.362427 0.985577 0.867080 H\n0.526297 0.547707 0.685723 O\n0.539924 0.524636 0.183373 O\n0.495737 0.488176 0.316081 O\n0.480494 0.510190 0.818344 O\n0.127209 0.712028 0.635976 O\n0.831060 0.248630 0.620120 O\n0.624554 0.902363 0.603229 O\n0.289679 0.124867 0.610247 O\n0.892104 0.622485 0.099686 O\n0.130545 0.297127 0.111177 O\n0.241160 0.831477 0.127778 O\n0.718140 0.125542 0.136244 O\n0.848782 0.324965 0.376681 O\n0.147021 0.720701 0.387151 O\n0.290940 0.148705 0.363912 O\n0.741344 0.859095 0.376664 O\n0.152536 0.285839 0.861283 O\n0.846694 0.742887 0.873326 O\n0.704814 0.154307 0.880626 O\n0.295104 0.860363 0.884894 O\n",
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{
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{
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