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{
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"results": [
{
"id": "mp-1184428",
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"structure_string": "Gd2 Cu1 Os1\n1.0\n0.000000 3.462860 3.462860\n3.462860 0.000000 3.462860\n3.462860 3.462860 0.000000\nGd Cu Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Gd\n0.750000 0.750000 0.750000 Gd\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Os\n",
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{
"id": "mp-1100439",
"created_at": "2022-09-04T14:47:03.770400Z",
"structure_string": "Y1 Se1 Br1\n1.0\n0.000000 3.501439 3.501439\n3.501439 0.000000 3.501439\n3.501439 3.501439 0.000000\nY Se Br\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.750000 0.750000 0.750000 Se\n0.500000 0.500000 0.500000 Br\n",
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"volume": 85.85580999110053,
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"updated_at": "2021-11-28T01:37:52.825000Z",
"spacegroup": 216
},
{
"id": "mp-779752",
"created_at": "2022-09-04T14:47:03.825330Z",
"structure_string": "Na10 V4 P2 C8 O32\n1.0\n0.000000 7.046597 7.118330\n6.942419 0.000000 7.118330\n6.942419 7.046597 0.000000\nNa V P C O\n10 4 2 8 32\ndirect\n0.832226 0.410805 0.572645 Na\n0.065676 0.677355 0.839195 Na\n0.064825 0.679567 0.417494 Na\n0.679567 0.064825 0.838114 Na\n0.832506 0.411886 0.185175 Na\n0.410805 0.832226 0.184324 Na\n0.411886 0.832506 0.570433 Na\n0.671876 0.671876 0.828124 Na\n0.677355 0.065676 0.417774 Na\n0.421876 0.421876 0.578124 Na\n0.752934 0.247173 0.999607 V\n0.250393 0.249715 0.497066 V\n0.247173 0.752934 0.000285 V\n0.249715 0.250393 0.002827 V\n0.872684 0.872684 0.627316 P\n0.622684 0.622684 0.377316 P\n0.468700 0.111383 0.207603 C\n0.111383 0.468700 0.212314 C\n0.461860 0.463988 0.214328 C\n0.463988 0.461860 0.859824 C\n0.042397 0.037686 0.781300 C\n0.037686 0.042397 0.138617 C\n0.035672 0.390176 0.788140 C\n0.390176 0.035672 0.786012 C\n0.897081 0.151948 0.810272 O\n0.358712 0.105196 0.181239 O\n0.105196 0.358712 0.354853 O\n0.063845 0.392008 0.643956 O\n0.109302 0.439728 0.098052 O\n0.807303 0.807490 0.564558 O\n0.807490 0.807303 0.820648 O\n0.609022 0.114423 0.094696 O\n0.114423 0.609022 0.181859 O\n0.349386 0.435336 0.357526 O\n0.435336 0.349386 0.857752 O\n0.799699 0.063378 0.568266 O\n0.063378 0.799699 0.568657 O\n0.068761 0.895147 0.891288 O\n0.895147 0.068761 0.144804 O\n0.349809 0.606044 0.857992 O\n0.151948 0.897081 0.140698 O\n0.434921 0.605454 0.102293 O\n0.605454 0.434921 0.857332 O\n0.685442 0.429352 0.442697 O\n0.429352 0.685442 0.442510 O\n0.068141 0.155304 0.135577 O\n0.155304 0.068141 0.640978 O\n0.892474 0.392248 0.900614 O\n0.392248 0.892474 0.814664 O\n0.681343 0.681734 0.186622 O\n0.681734 0.681343 0.450301 O\n0.392008 0.063845 0.900191 O\n0.439728 0.109302 0.352919 O\n0.392668 0.147707 0.644546 O\n0.147707 0.392668 0.815079 O\n0.606044 0.349809 0.186155 O\n",
"nsites": 56,
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"elements": [
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"V",
"P",
"C",
"O"
],
"chemical_system": "C-Na-O-P-V",
"density": 2.6314369162069515,
"density_atomic": 0.08040622219605716,
"volume": 696.4635132770366,
"volume_molar": 7.48964519849722,
"formula_full": "Na10 V4 P2 C8 O32",
"formula_reduced": "Na5V2P(CO4)4",
"formula_anonymous": "AB2C4D5E16",
"energy": -414.15033957,
"energy_per_atom": -7.395541778035715,
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"spacegroup": 43
},
{
"id": "mp-1237057",
"created_at": "2022-09-04T14:47:14.128985Z",
"structure_string": "Ca1 Ti2 Pb1 O6\n1.0\n3.901259 0.000000 0.000000\n0.000000 3.901259 0.000000\n0.000000 0.000000 8.178600\nCa Ti Pb O\n1 2 1 6\ndirect\n0.000000 0.000000 0.036794 Ca\n0.500000 0.500000 0.257023 Ti\n0.500000 0.500000 0.769168 Ti\n0.000000 0.000000 0.526904 Pb\n0.000000 0.500000 0.220240 O\n0.000000 0.500000 0.739336 O\n0.500000 0.000000 0.220240 O\n0.500000 0.000000 0.739336 O\n0.500000 0.500000 0.986973 O\n0.500000 0.500000 0.481987 O\n",
"nsites": 10,
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"elements": [
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"Pb",
"O"
],
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"density": 5.856435874016467,
"density_atomic": 0.08033623319605901,
"volume": 124.47683445146346,
"volume_molar": 7.496170184259303,
"formula_full": "Ca1 Ti2 Pb1 O6",
"formula_reduced": "CaTi2PbO6",
"formula_anonymous": "ABC2D6",
"energy": -82.28346267999999,
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"updated_at": "2021-11-28T01:38:04.606000Z",
"spacegroup": 99
},
{
"id": "mp-1217496",
"created_at": "2022-09-04T14:47:02.826180Z",
"structure_string": "Th3 Sc3 Fe18\n1.0\n-2.519572 -4.364028 0.000000\n2.519572 -4.364028 0.000000\n0.000000 2.909352 16.282358\nTh Sc Fe\n3 3 18\ndirect\n0.571581 0.571581 0.714744 Th\n0.000618 0.000618 0.001853 Th\n0.497786 0.497786 0.493358 Th\n0.427471 0.427471 0.282414 Sc\n0.930180 0.930180 0.790540 Sc\n0.072234 0.072234 0.216701 Sc\n0.455242 0.957510 0.370262 Fe\n0.957660 0.458805 0.875270 Fe\n0.957510 0.957510 0.370262 Fe\n0.458805 0.458805 0.875270 Fe\n0.957510 0.455242 0.370262 Fe\n0.458805 0.957660 0.875270 Fe\n0.044468 0.542267 0.129001 Fe\n0.542871 0.041183 0.625237 Fe\n0.542267 0.542267 0.129001 Fe\n0.041183 0.041183 0.625237 Fe\n0.542267 0.044468 0.129001 Fe\n0.041183 0.542871 0.625237 Fe\n0.333972 0.333972 0.001916 Fe\n0.833112 0.833112 0.499336 Fe\n0.165794 0.165794 0.497381 Fe\n0.666779 0.666779 0.000337 Fe\n0.749927 0.749927 0.249781 Fe\n0.250775 0.250775 0.752325 Fe\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Fe-Sc-Th",
"density": 8.515410166620262,
"density_atomic": 0.06702697889918459,
"volume": 358.0647732325583,
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"formula_full": "Th3 Sc3 Fe18",
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"energy": -197.08547958000003,
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{
"id": "mp-759003",
"created_at": "2022-09-04T14:47:02.843882Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n9.769232 0.000000 0.000000\n-4.877909 -8.483736 0.000000\n-0.211901 0.094162 -14.335581\nLi V P O\n6 6 16 58\ndirect\n0.309384 0.218905 0.554428 Li\n0.307377 0.080601 0.062737 Li\n0.693526 0.915800 0.940465 Li\n0.694462 0.777545 0.441633 Li\n0.082611 0.310398 0.439265 Li\n0.223882 0.312378 0.947723 Li\n0.435805 0.437230 0.751603 V\n0.002325 0.569080 0.751085 V\n0.428661 0.991477 0.256980 V\n0.567706 0.005011 0.746288 V\n0.995717 0.436192 0.246060 V\n0.573628 0.569037 0.246268 V\n0.776364 0.686566 0.837784 P\n0.919382 0.688706 0.342881 P\n0.323412 0.234246 0.339411 P\n0.664209 0.335422 0.632071 P\n0.657652 0.325714 0.130782 P\n0.321281 0.089914 0.843911 P\n0.224342 0.912480 0.663902 P\n0.916406 0.229921 0.836355 P\n0.082725 0.771998 0.158879 P\n0.773810 0.088346 0.336843 P\n0.678894 0.914119 0.157056 P\n0.337449 0.668465 0.868749 P\n0.335821 0.659581 0.369806 P\n0.679862 0.769680 0.658706 P\n0.086585 0.318853 0.656140 P\n0.229211 0.321090 0.161419 P\n0.740188 0.759640 0.566827 O\n0.746903 0.661706 0.335092 O\n0.000838 0.791790 0.250770 O\n0.001254 0.765310 0.070870 O\n0.621161 0.523572 0.820810 O\n0.917858 0.657848 0.834465 O\n0.660499 0.477248 0.176186 O\n0.481991 0.385142 0.322555 O\n0.238456 0.243088 0.073844 O\n0.340662 0.258013 0.835257 O\n0.813585 0.479174 0.676205 O\n0.512972 0.333330 0.673315 O\n0.909828 0.526466 0.320286 O\n0.653229 0.326384 0.528937 O\n0.655445 0.331807 0.027646 O\n0.909785 0.383941 0.822285 O\n0.509773 0.178137 0.170918 O\n0.810611 0.331657 0.175468 O\n0.345411 0.088418 0.333743 O\n0.204842 0.991242 0.758812 O\n0.256485 0.019889 0.935815 O\n0.232537 0.006112 0.581084 O\n0.479984 0.097611 0.821131 O\n0.662419 0.184054 0.676255 O\n0.916330 0.258298 0.337840 O\n0.254809 0.915952 0.167145 O\n0.617702 0.094593 0.322870 O\n0.001046 0.763815 0.430697 O\n0.014919 0.251062 0.563637 O\n0.380820 0.905765 0.679173 O\n0.745882 0.086310 0.836994 O\n0.988307 0.204894 0.740433 O\n0.084502 0.742368 0.667724 O\n0.335899 0.811326 0.325189 O\n0.519434 0.904936 0.180094 O\n0.742765 0.983353 0.065434 O\n0.767288 0.992564 0.418523 O\n0.796988 0.016617 0.240560 O\n0.657045 0.914456 0.672428 O\n0.187446 0.665055 0.823944 O\n0.092996 0.617831 0.179082 O\n0.486298 0.818335 0.830963 O\n0.342562 0.665670 0.473265 O\n0.335278 0.654075 0.971926 O\n0.094345 0.477859 0.678024 O\n0.486366 0.664266 0.328517 O\n0.184097 0.511459 0.329244 O\n0.656734 0.746263 0.171652 O\n0.797101 0.784765 0.742328 O\n0.764804 0.770825 0.919652 O\n0.519130 0.619044 0.681597 O\n0.334445 0.515429 0.825471 O\n0.085028 0.344411 0.166807 O\n0.382784 0.480813 0.178319 O\n0.011558 0.233932 0.918939 O\n0.255107 0.338077 0.665657 O\n0.244783 0.241661 0.426702 O\n0.210976 0.211996 0.250115 O\n",
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"elements": [
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],
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"density_atomic": 0.07238283406637237,
"volume": 1188.1270070351375,
"volume_molar": 8.31984660130594,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -656.5002067400001,
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"spacegroup": 1
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{
"id": "mp-766479",
"created_at": "2022-09-04T14:47:02.912451Z",
"structure_string": "Li8 Mn2 Fe4 B8 O24\n1.0\n9.006655 0.000000 0.000000\n0.000000 5.291647 0.000000\n0.000000 5.135782 9.955304\nLi Mn Fe B O\n8 2 4 8 24\ndirect\n0.894683 0.434317 0.397642 Li\n0.235290 0.928681 0.912973 Li\n0.408372 0.536911 0.112242 Li\n0.729406 0.490727 0.163102 Li\n0.764710 0.928681 0.412973 Li\n0.105317 0.434317 0.897642 Li\n0.591628 0.536911 0.612242 Li\n0.270594 0.490727 0.663102 Li\n0.222223 0.523189 0.331252 Mn\n0.777777 0.523189 0.831252 Mn\n0.564506 0.974324 0.873834 Fe\n0.073587 0.018984 0.630943 Fe\n0.435494 0.974324 0.373834 Fe\n0.926413 0.018984 0.130943 Fe\n0.580472 0.455241 0.376536 B\n0.915644 0.972101 0.871728 B\n0.067095 0.540592 0.119344 B\n0.410043 0.030844 0.627874 B\n0.084356 0.972101 0.371728 B\n0.419528 0.455241 0.876536 B\n0.589957 0.030844 0.127874 B\n0.932905 0.540592 0.619344 B\n0.575027 0.830491 0.079999 O\n0.934618 0.315171 0.589564 O\n0.200457 0.663314 0.124701 O\n0.933508 0.641784 0.144769 O\n0.527539 0.119477 0.679654 O\n0.271052 0.154065 0.626174 O\n0.438453 0.369092 0.353967 O\n0.774037 0.868241 0.868358 O\n0.038481 0.860926 0.836201 O\n0.702319 0.321719 0.361298 O\n0.068837 0.184997 0.410863 O\n0.412374 0.677752 0.911257 O\n0.065382 0.315171 0.089564 O\n0.424973 0.830491 0.579999 O\n0.472461 0.119477 0.179654 O\n0.799543 0.663314 0.624701 O\n0.728948 0.154065 0.126174 O\n0.066492 0.641784 0.644769 O\n0.225963 0.868241 0.368358 O\n0.561547 0.369092 0.853967 O\n0.961519 0.860926 0.336201 O\n0.297681 0.321719 0.861298 O\n0.587626 0.677752 0.411257 O\n0.931163 0.184997 0.910863 O\n",
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"volume": 474.4701760086936,
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"formula_full": "Li8 Mn2 Fe4 B8 O24",
"formula_reduced": "Li4MnFe2(BO3)4",
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"spacegroup": 7
},
{
"id": "mp-504567",
"created_at": "2022-09-04T14:47:02.938276Z",
"structure_string": "Mn3 Cu2 O8\n1.0\n2.878592 4.836025 0.000000\n-2.878592 4.836025 0.000000\n0.000000 0.861742 4.955172\nMn Cu O\n3 2 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.743791 0.256209 0.500000 Mn\n0.256209 0.743791 0.500000 Mn\n0.710715 0.710715 0.925269 Cu\n0.289285 0.289285 0.074731 Cu\n0.100603 0.100603 0.640120 O\n0.899397 0.899397 0.359880 O\n0.392982 0.392982 0.387799 O\n0.607018 0.607018 0.612201 O\n0.108785 0.651071 0.861419 O\n0.651071 0.108785 0.861419 O\n0.348929 0.891215 0.138581 O\n0.891215 0.348929 0.138581 O\n",
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"density": 5.054043456750977,
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"volume": 137.96133271343763,
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"formula_full": "Mn3 Cu2 O8",
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{
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{
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{
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}