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{
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"results": [
{
"id": "mp-1187321",
"created_at": "2022-09-04T14:46:55.620340Z",
"structure_string": "Tb1 Cu1 O3\n1.0\n3.782912 0.000000 0.000000\n0.000000 3.782912 0.000000\n0.000000 0.000000 3.782912\nTb Cu O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"volume": 54.13507164738998,
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"formula_full": "Tb1 Cu1 O3",
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{
"id": "mp-757924",
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"structure_string": "Sb2 H10 Cl12 O4\n1.0\n3.615794 6.116471 0.000000\n-3.615794 6.116471 0.000000\n0.000000 5.562254 12.412178\nSb H Cl O\n2 10 12 4\ndirect\n0.499192 0.002653 0.251155 Sb\n0.997347 0.500808 0.748845 Sb\n0.692648 0.136959 0.416107 H\n0.763335 0.339806 0.349697 H\n0.719191 0.280809 0.500000 H\n0.660194 0.236665 0.650303 H\n0.134916 0.690123 0.919246 H\n0.863041 0.307352 0.583893 H\n0.322283 0.779640 0.850932 H\n0.278887 0.721113 0.000000 H\n0.220360 0.677717 0.149068 H\n0.309877 0.865084 0.080754 H\n0.328223 0.236605 0.817806 Cl\n0.850613 0.658041 0.906993 Cl\n0.247580 0.831113 0.343298 Cl\n0.168887 0.752420 0.656702 Cl\n0.341959 0.149387 0.093007 Cl\n0.763395 0.671777 0.182194 Cl\n0.237946 0.328152 0.320255 Cl\n0.662190 0.849706 0.407757 Cl\n0.832722 0.246212 0.840120 Cl\n0.753788 0.167278 0.159880 Cl\n0.150294 0.337810 0.592243 Cl\n0.671848 0.762054 0.679745 Cl\n0.689112 0.275710 0.419519 O\n0.724290 0.310888 0.580481 O\n0.272894 0.692036 0.920075 O\n0.307964 0.727106 0.079925 O\n",
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"elements": [
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],
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"density_atomic": 0.0510006181405164,
"volume": 549.0129535852816,
"volume_molar": 11.807976019835403,
"formula_full": "Sb2 H10 Cl12 O4",
"formula_reduced": "SbH5(Cl3O)2",
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"updated_at": "2021-11-28T01:37:48.027000Z",
"spacegroup": 5
},
{
"id": "mp-744554",
"created_at": "2022-09-04T14:46:55.644614Z",
"structure_string": "K4 Fe2 P4 H6 O16 F4\n1.0\n7.199479 0.000000 0.000000\n0.433919 8.490863 0.000000\n0.383403 1.480565 8.482215\nK Fe P H O F\n4 2 4 6 16 4\ndirect\n0.168692 0.677827 0.585388 K\n0.693017 0.283634 0.912641 K\n0.417138 0.651730 0.074904 K\n0.926028 0.348803 0.539689 K\n0.271292 0.161800 0.278508 Fe\n0.961515 0.750891 0.094344 Fe\n0.555789 0.841867 0.419209 P\n0.983042 0.947322 0.763059 P\n0.816680 0.110611 0.257129 P\n0.405226 0.001665 0.700541 P\n0.232296 0.347003 0.977325 H\n0.552526 0.573066 0.528512 H\n0.101623 0.651595 0.980568 H\n0.417078 0.168783 0.666887 H\n0.752695 0.543804 0.209709 H\n0.022233 0.539931 0.906544 H\n0.114966 0.429810 0.231664 O\n0.619109 0.578812 0.628952 O\n0.965438 0.950451 0.949333 O\n0.143207 0.073586 0.687143 O\n0.220802 0.391905 0.862231 O\n0.356154 0.856018 0.819321 O\n0.227006 0.376570 0.356456 O\n0.006007 0.101550 0.331657 O\n0.793020 0.080618 0.702203 O\n0.687202 0.743933 0.571768 O\n0.735731 0.929676 0.345193 O\n0.764507 0.609253 0.105154 O\n0.421815 0.958734 0.517194 O\n0.628604 0.975714 0.772180 O\n0.475548 0.694219 0.376410 O\n0.024249 0.447537 0.845124 O\n0.427397 0.960178 0.247030 F\n0.061895 0.749118 0.289177 F\n0.685891 0.219585 0.370766 F\n0.416783 0.272399 0.096085 F\n",
"nsites": 36,
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"elements": [
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],
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"density": 2.3378447557184656,
"density_atomic": 0.06942890590969246,
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"formula_full": "K4 Fe2 P4 H6 O16 F4",
"formula_reduced": "K2FeP2H3(O4F)2",
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"energy": -207.81319427,
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"updated_at": "2021-11-28T01:37:50.894000Z",
"spacegroup": 1
},
{
"id": "mp-1173822",
"created_at": "2022-09-04T14:46:55.605405Z",
"structure_string": "Na6 Mg8 Cr2 Si16 O44 F4\n1.0\n10.532215 0.957250 1.758937\n0.704736 8.582749 4.783235\n-0.570596 -0.020854 10.249143\nNa Mg Cr Si O F\n6 8 2 16 44 4\ndirect\n0.000067 0.499811 0.999487 Na\n0.252243 0.276138 0.450808 Na\n0.247757 0.723862 0.549192 Na\n0.499933 0.500189 0.000513 Na\n0.747846 0.273406 0.450547 Na\n0.752154 0.726594 0.549453 Na\n0.999971 0.999406 0.001124 Mg\n0.251987 0.089252 0.820740 Mg\n0.248013 0.910748 0.179260 Mg\n0.500029 0.000594 0.998876 Mg\n0.499934 0.180723 0.638995 Mg\n0.747826 0.090474 0.820638 Mg\n0.752174 0.909526 0.179362 Mg\n0.000066 0.819277 0.361005 Mg\n0.999949 0.178387 0.643639 Cr\n0.500051 0.821613 0.356361 Cr\n0.101562 0.117938 0.341774 Si\n0.102174 0.459525 0.657176 Si\n0.143831 0.634004 0.169345 Si\n0.143541 0.802682 0.828125 Si\n0.356459 0.197318 0.171875 Si\n0.356169 0.365996 0.830655 Si\n0.397826 0.540475 0.342824 Si\n0.398438 0.882062 0.658226 Si\n0.602409 0.115878 0.343777 Si\n0.601210 0.459964 0.658620 Si\n0.643866 0.631020 0.171061 Si\n0.643757 0.804127 0.829817 Si\n0.856243 0.195873 0.170183 Si\n0.856134 0.368980 0.828939 Si\n0.898790 0.540036 0.341380 Si\n0.897591 0.884122 0.656223 Si\n0.035719 0.524217 0.249105 O\n0.098016 0.116461 0.500215 O\n0.034613 0.775113 0.748498 O\n0.101215 0.608631 0.499010 O\n0.131991 0.283754 0.665952 O\n0.106823 0.804032 0.166561 O\n0.148512 0.655917 0.998630 O\n0.214995 0.221936 0.244097 O\n0.136748 0.952468 0.335516 O\n0.104119 0.974720 0.825834 O\n0.213940 0.460435 0.759578 O\n0.286060 0.539565 0.240422 O\n0.351488 0.344083 0.001370 O\n0.395881 0.025280 0.174166 O\n0.363252 0.047532 0.664484 O\n0.285005 0.778064 0.755903 O\n0.393177 0.195968 0.833439 O\n0.368009 0.716246 0.334048 O\n0.398785 0.391369 0.500990 O\n0.465387 0.224887 0.251502 O\n0.401984 0.883539 0.499785 O\n0.464281 0.475783 0.750895 O\n0.534584 0.524322 0.250037 O\n0.601797 0.107177 0.501870 O\n0.535542 0.774115 0.750038 O\n0.597422 0.616551 0.500245 O\n0.636648 0.288387 0.664631 O\n0.604466 0.800421 0.173909 O\n0.649035 0.655079 0.000378 O\n0.714057 0.219121 0.241359 O\n0.632078 0.949003 0.334663 O\n0.606704 0.971073 0.833280 O\n0.714984 0.466311 0.756003 O\n0.785016 0.533689 0.243997 O\n0.850965 0.344921 0.999622 O\n0.893296 0.028927 0.166720 O\n0.867922 0.050997 0.665337 O\n0.785943 0.780879 0.758641 O\n0.895534 0.199579 0.826091 O\n0.863352 0.711613 0.335369 O\n0.902578 0.383449 0.499755 O\n0.964458 0.225885 0.249962 O\n0.898203 0.892823 0.498130 O\n0.965416 0.475678 0.749963 O\n0.147153 0.102557 0.999191 F\n0.352847 0.897443 0.000809 F\n0.647130 0.101519 0.001493 F\n0.852870 0.898481 0.998507 F\n",
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"elements": [
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"O",
"F"
],
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"density": 2.985116545100285,
"density_atomic": 0.08633836568252319,
"volume": 926.5869161129348,
"volume_molar": 6.975046044008007,
"formula_full": "Na6 Mg8 Cr2 Si16 O44 F4",
"formula_reduced": "Na3Mg4CrSi8(O11F)2",
"formula_anonymous": "AB2C3D4E8F22",
"energy": -603.5534270999999,
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"updated_at": "2021-11-28T01:37:51.926000Z",
"spacegroup": 15
},
{
"id": "mp-541611",
"created_at": "2022-09-04T14:46:55.606945Z",
"structure_string": "La4 Ru6 O19\n1.0\n-4.545278 4.545278 4.545278\n4.545278 -4.545278 4.545278\n4.545278 4.545278 -4.545278\nLa Ru O\n4 6 19\ndirect\n0.000000 0.000000 0.319008 La\n0.000000 0.319008 0.000000 La\n0.680992 0.680992 0.680992 La\n0.319008 0.000000 0.000000 La\n0.362134 0.500000 0.862134 Ru\n0.862134 0.362134 0.500000 Ru\n0.500000 0.137866 0.637866 Ru\n0.137866 0.637866 0.500000 Ru\n0.500000 0.862134 0.362134 Ru\n0.637866 0.500000 0.137866 Ru\n0.326337 0.000000 0.326337 O\n0.326337 0.326337 0.000000 O\n0.000000 0.673663 0.673663 O\n0.673663 0.673663 0.000000 O\n0.000000 0.326337 0.326337 O\n0.673663 0.000000 0.673663 O\n0.000000 0.000000 0.000000 O\n0.358370 0.299890 0.626830 O\n0.058481 0.326940 0.700110 O\n0.731540 0.373170 0.673060 O\n0.373170 0.673060 0.731540 O\n0.268460 0.941519 0.641630 O\n0.626830 0.358370 0.299890 O\n0.299890 0.626830 0.358370 O\n0.700110 0.058481 0.326940 O\n0.941519 0.641630 0.268460 O\n0.673060 0.731540 0.373170 O\n0.641630 0.268460 0.941519 O\n0.326940 0.700110 0.058481 O\n",
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"elements": [
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"formula_full": "La4 Ru6 O19",
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"energy": -236.64140212,
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},
{
"id": "mp-1074573",
"created_at": "2022-09-04T14:46:55.607843Z",
"structure_string": "Mg8 Si6\n1.0\n-6.840326 0.000000 0.000000\n3.194884 6.079470 0.000000\n-0.663791 -2.127433 -6.853328\nMg Si\n8 6\ndirect\n0.226954 0.236754 0.019482 Mg\n0.144184 0.244307 0.623334 Mg\n0.230492 0.708444 0.971020 Mg\n0.213228 0.590709 0.379621 Mg\n0.773046 0.763246 0.980518 Mg\n0.855816 0.755693 0.376666 Mg\n0.786772 0.409291 0.620379 Mg\n0.769508 0.291556 0.028980 Mg\n0.502887 0.010677 0.323212 Si\n0.520571 0.641855 0.663023 Si\n0.104718 0.868913 0.706393 Si\n0.895282 0.131087 0.293607 Si\n0.497113 0.989323 0.676788 Si\n0.479429 0.358145 0.336977 Si\n",
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"elements": [
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"density": 2.114732552352851,
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"volume": 284.99946017717866,
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"formula_full": "Mg8 Si6",
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{
"id": "mp-1228409",
"created_at": "2022-09-04T14:46:55.617790Z",
"structure_string": "Ba2 Sc1 Ti2 Bi1 O9\n1.0\n2.888409 -8.531231 0.000000\n2.888409 8.531231 0.000000\n0.000000 0.000000 4.043442\nBa Sc Ti Bi O\n2 1 2 1 9\ndirect\n0.666585 0.333415 0.000000 Ba\n0.333415 0.666585 0.000000 Ba\n0.500000 0.500000 0.500000 Sc\n0.165911 0.834089 0.500000 Ti\n0.834089 0.165911 0.500000 Ti\n0.000000 0.000000 0.000000 Bi\n0.163563 0.836437 0.000000 O\n0.836437 0.163563 0.000000 O\n0.500000 0.500000 0.000000 O\n0.311468 0.145898 0.500000 O\n0.000000 0.500000 0.500000 O\n0.688532 0.854102 0.500000 O\n0.500000 0.000000 0.500000 O\n0.145898 0.311468 0.500000 O\n0.854102 0.688532 0.500000 O\n",
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],
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"density": 6.402344162813143,
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"volume_molar": 8.000391650265922,
"formula_full": "Ba2 Sc1 Ti2 Bi1 O9",
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{
"id": "mp-675042",
"created_at": "2022-09-04T14:46:55.622120Z",
"structure_string": "Mg16 Ti8 O8\n1.0\n5.932729 0.000000 0.000000\n2.864101 5.411061 0.000000\n2.785390 1.793922 20.708139\nMg Ti O\n16 8 8\ndirect\n0.626894 0.622805 0.124912 Mg\n0.121749 0.625458 0.126435 Mg\n0.500000 0.500000 0.000000 Mg\n0.622832 0.129399 0.123421 Mg\n0.874823 0.875348 0.374870 Mg\n0.374946 0.875261 0.374741 Mg\n0.749301 0.749912 0.250170 Mg\n0.874577 0.374806 0.375110 Mg\n0.125177 0.124652 0.625130 Mg\n0.000000 0.000000 0.500000 Mg\n0.625054 0.124739 0.625259 Mg\n0.125423 0.625194 0.624890 Mg\n0.373106 0.377195 0.875088 Mg\n0.878251 0.374542 0.873565 Mg\n0.250699 0.250088 0.749830 Mg\n0.377168 0.870601 0.876579 Mg\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.750200 0.249549 0.251269 Ti\n0.249965 0.249113 0.250256 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.249800 0.750451 0.748731 Ti\n0.750035 0.750887 0.749744 Ti\n0.155414 0.164570 0.032567 O\n0.090752 0.091255 0.216169 O\n0.404653 0.412448 0.282723 O\n0.344558 0.336432 0.467519 O\n0.655442 0.663568 0.532481 O\n0.909248 0.908745 0.783831 O\n0.595347 0.587552 0.717277 O\n0.844586 0.835430 0.967433 O\n",
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"volume": 664.7801023661657,
"volume_molar": 12.51062297155081,
"formula_full": "Mg16 Ti8 O8",
"formula_reduced": "Mg2TiO",
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"energy": -156.40530536,
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{
"id": "mp-5046",
"created_at": "2022-09-04T14:46:55.624102Z",
"structure_string": "Be1 S1 O4\n1.0\n-2.298400 2.298400 3.483629\n2.298400 -2.298400 3.483629\n2.298400 2.298400 -3.483629\nBe S O\n1 1 4\ndirect\n0.250000 0.750000 0.500000 Be\n0.000000 0.000000 0.000000 S\n0.646209 0.753277 0.639111 O\n0.992902 0.353791 0.107068 O\n0.114166 0.007098 0.360889 O\n0.246723 0.885834 0.892932 O\n",
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