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{
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"results": [
{
"id": "mp-754028",
"created_at": "2022-09-04T14:39:32.010618Z",
"structure_string": "Li4 Fe2 C4 O12\n1.0\n-2.695326 -1.223761 -4.505165\n-2.352334 5.580067 -0.108441\n4.910421 4.601636 -4.187741\nLi Fe C O\n4 2 4 12\ndirect\n0.249999 0.249993 0.250003 Li\n0.749998 0.749992 0.750003 Li\n0.749997 0.249994 0.250003 Li\n0.249999 0.749993 0.750003 Li\n0.500000 0.499998 0.500002 Fe\n0.999998 0.000000 0.000002 Fe\n0.499999 0.678836 0.080541 C\n0.999999 0.178839 0.580540 C\n0.000000 0.821157 0.419462 C\n0.500000 0.321160 0.919461 C\n0.500002 0.505448 0.228222 O\n0.000002 0.005445 0.728221 O\n0.000001 0.994555 0.271780 O\n0.500001 0.494552 0.771779 O\n0.708594 0.755374 0.005340 O\n0.208595 0.255370 0.505345 O\n0.291407 0.755373 0.005341 O\n0.791406 0.255370 0.505346 O\n0.208594 0.744629 0.494654 O\n0.708594 0.244625 0.994660 O\n0.791402 0.744629 0.494654 O\n0.291403 0.244625 0.994659 O\n",
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{
"id": "mp-549058",
"created_at": "2022-09-04T14:39:29.291829Z",
"structure_string": "Ba4 Fe4 Se4 O2 F4\n1.0\n4.180273 0.000324 -0.850110\n-0.173291 4.176519 -0.850285\n3.892541 4.058544 19.137466\nBa Fe Se O F\n4 4 4 2 4\ndirect\n0.999987 0.999987 0.329744 Ba\n0.499987 0.499987 0.829744 Ba\n0.500013 0.500013 0.170256 Ba\n0.000013 0.000013 0.670256 Ba\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.499776 0.499780 0.409556 Se\n0.999776 0.999780 0.909556 Se\n0.000224 0.000221 0.090444 Se\n0.500224 0.500221 0.590444 Se\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.999995 0.500002 0.250006 F\n0.499995 0.000002 0.750006 F\n0.500005 0.999998 0.249994 F\n0.000005 0.499998 0.749994 F\n",
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"formula_full": "Ba4 Fe4 Se4 O2 F4",
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"updated_at": "2021-11-28T01:34:34.220000Z",
"spacegroup": 139
},
{
"id": "mp-12787",
"created_at": "2022-09-04T14:39:07.833039Z",
"structure_string": "Si6 O12\n1.0\n2.517228 7.049813 0.000000\n-2.517228 7.049813 0.000000\n0.000000 5.620053 6.948767\nSi O\n6 12\ndirect\n0.066816 0.599249 0.658567 Si\n0.400751 0.933184 0.841433 Si\n0.933184 0.400751 0.341433 Si\n0.599249 0.066816 0.158567 Si\n0.979341 0.020659 0.250000 Si\n0.020659 0.979341 0.750000 Si\n0.861596 0.280742 0.298184 O\n0.719258 0.138404 0.201816 O\n0.138404 0.719258 0.701816 O\n0.280742 0.861596 0.798184 O\n0.068967 0.734399 0.433628 O\n0.265601 0.931033 0.066372 O\n0.678987 0.754067 0.299835 O\n0.245933 0.321013 0.200165 O\n0.321013 0.245933 0.700165 O\n0.754067 0.678987 0.799835 O\n0.734399 0.068967 0.933628 O\n0.931033 0.265601 0.566372 O\n",
"nsites": 18,
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"formula_full": "Si6 O12",
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"spacegroup": 15
},
{
"id": "mp-23968",
"created_at": "2022-09-04T14:39:32.901181Z",
"structure_string": "Ni4 H8 Se4 O20\n1.0\n3.803307 4.897653 -3.190617\n-6.438249 4.999668 0.000000\n0.041318 0.053207 7.642797\nNi H Se O\n4 8 4 20\ndirect\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.332199 0.695951 0.201597 H\n0.832199 0.195951 0.201597 H\n0.667801 0.195951 0.298403 H\n0.167801 0.695951 0.298403 H\n0.667801 0.304049 0.798403 H\n0.167801 0.804049 0.798403 H\n0.332199 0.804049 0.701597 H\n0.832199 0.304049 0.701597 H\n0.750000 0.834116 0.750000 Se\n0.250000 0.334116 0.750000 Se\n0.250000 0.165884 0.250000 Se\n0.750000 0.665884 0.250000 Se\n0.250000 0.877185 0.750000 O\n0.750000 0.377185 0.750000 O\n0.750000 0.122815 0.250000 O\n0.250000 0.622815 0.250000 O\n0.760203 0.949295 0.574707 O\n0.260203 0.449295 0.574707 O\n0.739797 0.949295 0.925293 O\n0.239797 0.449295 0.925293 O\n0.239797 0.050705 0.425293 O\n0.739797 0.550705 0.425293 O\n0.260203 0.050705 0.074707 O\n0.760203 0.550705 0.074707 O\n0.472760 0.216466 0.847603 O\n0.972760 0.716466 0.847603 O\n0.527240 0.716466 0.652397 O\n0.027240 0.216466 0.652397 O\n0.527240 0.783534 0.152397 O\n0.027240 0.283534 0.152397 O\n0.472760 0.283534 0.347603 O\n0.972760 0.783534 0.347603 O\n",
"nsites": 36,
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"elements": [
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"H",
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],
"chemical_system": "H-Ni-O-Se",
"density": 3.759712107568337,
"density_atomic": 0.0927650979613689,
"volume": 388.0769900657232,
"volume_molar": 6.491817388591408,
"formula_full": "Ni4 H8 Se4 O20",
"formula_reduced": "NiH2SeO5",
"formula_anonymous": "ABC2D5",
"energy": -208.31550914,
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"updated_at": "2021-11-28T01:34:28.185000Z",
"spacegroup": 15
},
{
"id": "mp-735597",
"created_at": "2022-09-04T14:39:42.705981Z",
"structure_string": "K16 H16 W4 C32 N32 O8\n1.0\n8.809656 0.000000 0.000000\n0.000000 11.914024 0.000000\n0.000000 0.000000 17.029359\nK H W C N O\n16 16 4 32 32 8\ndirect\n0.531066 0.250000 0.361525 K\n0.968934 0.250000 0.861525 K\n0.468934 0.750000 0.638475 K\n0.031066 0.750000 0.138475 K\n0.021164 0.250000 0.457162 K\n0.478836 0.250000 0.957162 K\n0.978836 0.750000 0.542838 K\n0.521164 0.750000 0.042838 K\n0.804223 0.049854 0.650939 K\n0.695777 0.450146 0.150939 K\n0.195777 0.549854 0.349061 K\n0.304223 0.950146 0.849061 K\n0.195777 0.950146 0.349061 K\n0.304223 0.549854 0.849061 K\n0.804223 0.450146 0.650939 K\n0.695777 0.049854 0.150939 K\n0.868309 0.015769 0.431955 H\n0.631691 0.484231 0.931955 H\n0.131691 0.515769 0.568045 H\n0.368309 0.984231 0.068045 H\n0.131691 0.984231 0.568045 H\n0.368309 0.515769 0.068045 H\n0.868309 0.484231 0.431955 H\n0.631691 0.015769 0.931955 H\n0.843294 0.050875 0.346354 H\n0.656706 0.449125 0.846354 H\n0.156706 0.550875 0.653646 H\n0.343294 0.949125 0.153646 H\n0.156706 0.949125 0.653646 H\n0.343294 0.550875 0.153646 H\n0.843294 0.449125 0.346354 H\n0.656706 0.050875 0.846354 H\n0.402878 0.250000 0.635983 W\n0.097122 0.250000 0.135983 W\n0.597122 0.750000 0.364017 W\n0.902878 0.750000 0.864017 W\n0.155880 0.250000 0.640519 C\n0.344120 0.250000 0.140519 C\n0.844120 0.750000 0.359481 C\n0.655880 0.750000 0.859481 C\n0.601474 0.250000 0.714854 C\n0.898526 0.250000 0.214854 C\n0.398526 0.750000 0.285146 C\n0.101474 0.750000 0.785146 C\n0.605320 0.250000 0.560766 C\n0.894680 0.250000 0.060766 C\n0.394680 0.750000 0.439234 C\n0.105320 0.750000 0.939234 C\n0.323757 0.250000 0.758454 C\n0.176243 0.250000 0.258454 C\n0.676243 0.750000 0.241546 C\n0.823757 0.750000 0.741546 C\n0.427948 0.425209 0.671630 C\n0.072052 0.074791 0.171630 C\n0.572052 0.925209 0.328370 C\n0.927948 0.574791 0.828370 C\n0.572052 0.574791 0.328370 C\n0.927948 0.925209 0.828370 C\n0.427948 0.074791 0.671630 C\n0.072052 0.425209 0.171630 C\n0.331259 0.361346 0.538612 C\n0.168741 0.138654 0.038612 C\n0.668741 0.861346 0.461388 C\n0.831259 0.638654 0.961388 C\n0.668741 0.638654 0.461388 C\n0.831259 0.861346 0.961388 C\n0.331259 0.138654 0.538612 C\n0.168741 0.361346 0.038612 C\n0.792928 0.250000 0.257205 N\n0.707072 0.250000 0.757205 N\n0.207072 0.750000 0.742795 N\n0.292928 0.750000 0.242795 N\n0.713130 0.250000 0.519880 N\n0.786870 0.250000 0.019880 N\n0.286870 0.750000 0.480120 N\n0.213130 0.750000 0.980120 N\n0.217431 0.250000 0.324168 N\n0.282569 0.250000 0.824168 N\n0.782569 0.750000 0.675832 N\n0.717431 0.750000 0.175832 N\n0.022259 0.250000 0.637869 N\n0.477741 0.250000 0.137869 N\n0.977741 0.750000 0.362131 N\n0.522259 0.750000 0.862131 N\n0.556111 0.481060 0.307891 N\n0.943889 0.018940 0.807891 N\n0.443889 0.981060 0.692109 N\n0.056111 0.518940 0.192109 N\n0.443889 0.518940 0.692109 N\n0.056111 0.981060 0.192109 N\n0.556111 0.018940 0.307891 N\n0.943889 0.481060 0.807891 N\n0.282868 0.420322 0.489060 N\n0.217132 0.079678 0.989060 N\n0.717132 0.920322 0.510940 N\n0.782868 0.579678 0.010940 N\n0.717132 0.579678 0.510940 N\n0.782868 0.920322 0.010940 N\n0.282868 0.079678 0.489060 N\n0.217132 0.420322 0.989060 N\n0.919106 0.053429 0.388138 O\n0.580894 0.446571 0.888138 O\n0.080894 0.553429 0.611862 O\n0.419106 0.946571 0.111862 O\n0.080894 0.946571 0.611862 O\n0.419106 0.553429 0.111862 O\n0.919106 0.446571 0.388138 O\n0.580894 0.053429 0.888138 O\n",
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{
"id": "mp-1233033",
"created_at": "2022-09-04T14:39:07.153212Z",
"structure_string": "Ca1 P4 Br12 O4\n1.0\n5.862001 -0.341711 0.000315\n-0.391815 11.714923 0.026822\n-0.002267 0.025580 11.676384\nCa P Br O\n1 4 12 4\ndirect\n0.419451 0.014264 0.246396 Ca\n0.372112 0.329309 0.246711 P\n0.604126 0.686177 0.745751 P\n0.927988 0.184653 0.744398 P\n0.043804 0.748084 0.244398 P\n0.828317 0.668364 0.596740 Br\n0.910445 0.040538 0.247066 Br\n0.310025 0.827042 0.401822 Br\n0.701127 0.167508 0.894954 Br\n0.172591 0.360444 0.399022 Br\n0.826567 0.666488 0.895354 Br\n0.371119 0.528165 0.745172 Br\n0.698467 0.163746 0.595267 Br\n0.109737 0.029708 0.746737 Br\n0.173351 0.359883 0.093615 Br\n0.310092 0.831039 0.088062 Br\n0.655617 0.461755 0.245923 Br\n0.492547 0.793845 0.745787 O\n0.075461 0.293589 0.742290 O\n0.446032 0.210683 0.247500 O\n0.061444 0.622217 0.243434 O\n",
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{
"id": "mp-1032493",
"created_at": "2022-09-04T14:39:46.022136Z",
"structure_string": "Mg6 Zn1 Cd1 O8\n1.0\n8.683974 0.000000 0.000000\n-0.000000 4.379560 -0.000000\n-0.000000 0.000000 4.379560\nMg Zn Cd O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.243291 0.000000 0.500000 Mg\n0.756709 -0.000000 0.500000 Mg\n0.243291 0.500000 -0.000000 Mg\n0.756709 0.500000 0.000000 Mg\n0.000000 -0.000000 -0.000000 Zn\n0.500000 -0.000000 -0.000000 Cd\n0.235197 0.000000 0.000000 O\n0.764803 -0.000000 -0.000000 O\n0.249333 0.500000 0.500000 O\n0.750667 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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{
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},
{
"id": "mp-551092",
"created_at": "2022-09-04T14:39:19.397136Z",
"structure_string": "K2 Li2 Zn2 O4\n1.0\n1.693534 5.482382 0.000000\n-1.693534 5.482382 0.000000\n0.000000 4.176528 7.213087\nK Li Zn O\n2 2 2 4\ndirect\n0.836515 0.836515 0.629932 K\n0.163485 0.163485 0.370068 K\n0.341120 0.341120 0.945007 Li\n0.658880 0.658880 0.054993 Li\n0.044117 0.044117 0.817541 Zn\n0.955883 0.955883 0.182459 Zn\n0.461437 0.461437 0.306645 O\n0.538563 0.538563 0.693355 O\n0.837993 0.837993 0.062149 O\n0.162007 0.162007 0.937851 O\n",
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"formula_full": "K2 Li2 Zn2 O4",
"formula_reduced": "KLiZnO2",
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},
{
"id": "mp-1034079",
"created_at": "2022-09-04T14:39:12.962503Z",
"structure_string": "Rb1 Mg14 Sb1 O16\n1.0\n8.779325 -0.000000 0.000000\n0.000000 8.779325 0.000000\n0.000000 -0.000000 4.536562\nRb Mg Sb O\n1 14 1 16\ndirect\n-0.000000 -0.000000 -0.000000 Rb\n-0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n-0.000000 0.251700 0.500000 Mg\n-0.000000 0.748300 0.500000 Mg\n0.500000 0.236876 0.500000 Mg\n0.500000 0.763124 0.500000 Mg\n0.251700 -0.000000 0.500000 Mg\n0.236876 0.500000 0.500000 Mg\n0.748300 -0.000000 0.500000 Mg\n0.763124 0.500000 0.500000 Mg\n0.244081 0.244081 0.000000 Mg\n0.244081 0.755919 0.000000 Mg\n0.755919 0.244081 -0.000000 Mg\n0.755919 0.755919 -0.000000 Mg\n0.500000 0.500000 -0.000000 Sb\n0.279964 -0.000000 -0.000000 O\n0.243027 0.500000 0.000000 O\n0.720036 -0.000000 0.000000 O\n0.756973 0.500000 -0.000000 O\n0.252337 0.252337 0.500000 O\n0.252337 0.747663 0.500000 O\n0.747663 0.252337 0.500000 O\n0.747663 0.747663 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 0.279964 0.000000 O\n-0.000000 0.720036 0.000000 O\n0.500000 0.243027 0.000000 O\n0.500000 0.756973 -0.000000 O\n",
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"elements": [
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],
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"volume": 349.66253627838506,
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"formula_full": "Rb1 Mg14 Sb1 O16",
"formula_reduced": "RbMg14SbO16",
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"energy": -191.07097356,
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"spacegroup": 123
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{
"id": "mp-753303",
"created_at": "2022-09-04T14:39:05.796768Z",
"structure_string": "Mg22 Mn4 O26\n1.0\n4.302114 -2.148576 -2.148576\n-2.151056 12.925161 -15.073737\n4.302114 2.148576 2.148576\nMg Mn O\n22 4 26\ndirect\n0.500000 0.307692 0.653846 Mg\n0.000000 0.307692 0.153846 Mg\n0.500000 0.156039 0.578019 Mg\n0.000000 0.156039 0.078019 Mg\n0.500000 0.459346 0.729673 Mg\n0.000000 0.459346 0.229673 Mg\n0.500000 0.770635 0.885318 Mg\n0.000000 0.770635 0.385318 Mg\n0.500000 0.844750 0.422375 Mg\n0.000000 0.844750 0.922375 Mg\n0.500000 0.921744 0.960871 Mg\n0.000000 0.921744 0.460871 Mg\n0.500000 0.693641 0.346821 Mg\n0.000000 0.693641 0.846821 Mg\n0.500000 0.231508 0.115754 Mg\n0.000000 0.231508 0.615754 Mg\n0.500000 0.383877 0.191938 Mg\n0.000000 0.383877 0.691938 Mg\n0.500000 0.079156 0.039578 Mg\n0.000000 0.079156 0.539578 Mg\n0.500000 0.536229 0.268114 Mg\n0.000000 0.536229 0.768114 Mg\n0.000000 0.615218 0.307609 Mn\n0.500000 0.000166 0.500083 Mn\n0.500000 0.615218 0.807609 Mn\n0.000000 0.000166 0.000083 Mn\n0.750000 0.307692 0.903846 O\n0.250000 0.307692 0.403846 O\n0.250000 0.082228 0.791114 O\n0.750000 0.082228 0.291114 O\n0.250000 0.533157 0.016578 O\n0.750000 0.533157 0.516578 O\n0.250000 0.383482 0.941740 O\n0.750000 0.383482 0.441740 O\n0.250000 0.231903 0.865952 O\n0.750000 0.231903 0.365952 O\n0.250000 0.697169 0.098584 O\n0.750000 0.697169 0.598584 O\n0.750000 0.918216 0.209109 O\n0.250000 0.918216 0.709109 O\n0.250000 0.846501 0.173251 O\n0.750000 0.846501 0.673251 O\n0.750000 0.768883 0.134442 O\n0.250000 0.768883 0.634442 O\n0.750000 0.460393 0.980197 O\n0.250000 0.460393 0.480197 O\n0.750000 0.154992 0.827495 O\n0.250000 0.154992 0.327495 O\n0.750000 0.615025 0.057513 O\n0.250000 0.615025 0.557513 O\n0.750000 0.000360 0.750179 O\n0.250000 0.000360 0.250179 O\n",
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"formula_full": "Mg22 Mn4 O26",
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{
"id": "mp-753078",
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"structure_string": "Li2 Mn2 P4 O14\n1.0\n-1.324997 -1.810562 5.522104\n8.119020 0.017600 0.234863\n-0.699622 6.141199 -0.331439\nLi Mn P O\n2 2 4 14\ndirect\n0.999931 0.999944 0.999861 Li\n0.000026 0.499971 0.000047 Li\n0.639509 0.778202 0.313634 Mn\n0.360307 0.221748 0.686121 Mn\n0.812896 0.210578 0.538125 P\n0.187113 0.789441 0.461975 P\n0.423894 0.318445 0.223762 P\n0.576188 0.681550 0.776201 P\n0.785044 0.051063 0.374137 O\n0.215049 0.948965 0.625988 O\n0.685674 0.186232 0.719264 O\n0.314262 0.813796 0.280744 O\n0.382753 0.191703 0.001650 O\n0.617292 0.808307 0.998327 O\n0.270651 0.216941 0.348489 O\n0.729375 0.783047 0.651501 O\n0.707148 0.349742 0.389062 O\n0.292873 0.650257 0.610964 O\n0.079278 0.310822 0.681505 O\n0.920714 0.689273 0.318582 O\n0.628819 0.509807 0.813423 O\n0.371200 0.490167 0.186637 O\n",
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],
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}
]
}