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{
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{
"id": "mp-1110651",
"created_at": "2022-09-04T14:44:26.358403Z",
"structure_string": "Rb2 Li1 Sb1 F6\n1.0\n0.000000 4.378359 4.378359\n4.378359 0.000000 4.378359\n4.378359 4.378359 0.000000\nRb Li Sb F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sb\n0.746871 0.253129 0.253129 F\n0.253129 0.253129 0.746871 F\n0.253129 0.746871 0.746871 F\n0.253129 0.746871 0.253129 F\n0.746871 0.253129 0.746871 F\n0.746871 0.746871 0.253129 F\n",
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},
{
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"structure_string": "Mg1 H2 O2\n1.0\n1.585117 2.757685 0.000000\n-1.585117 2.757685 0.000000\n0.000000 0.421957 4.872083\nMg H O\n1 2 2\ndirect\n0.030475 0.969525 0.000000 Mg\n0.807008 0.587576 0.592471 H\n0.412424 0.192992 0.407529 H\n0.716138 0.658660 0.784642 O\n0.341340 0.283862 0.215358 O\n",
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"volume": 42.594218505728996,
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"formula_full": "Mg1 H2 O2",
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"updated_at": "2021-11-28T01:38:53.085000Z",
"spacegroup": 5
},
{
"id": "mp-754812",
"created_at": "2022-09-04T14:48:29.689353Z",
"structure_string": "Al4 O6\n1.0\n1.599820 5.131705 0.000000\n-1.599820 5.131705 0.000000\n0.000000 2.126782 6.950086\nAl O\n4 6\ndirect\n0.906626 0.906626 0.906443 Al\n0.249918 0.249918 0.656664 Al\n0.093374 0.093374 0.093557 Al\n0.750082 0.750082 0.343336 Al\n0.089837 0.089837 0.843736 O\n0.654852 0.654852 0.146904 O\n0.345148 0.345148 0.853096 O\n0.817594 0.817594 0.568826 O\n0.182406 0.182406 0.431174 O\n0.910163 0.910163 0.156264 O\n",
"nsites": 10,
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],
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"density": 2.96729948633157,
"density_atomic": 0.08762883165384537,
"volume": 114.11769176042843,
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"formula_full": "Al4 O6",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -78.40723365,
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"updated_at": "2021-11-28T01:39:44.956000Z",
"spacegroup": 12
},
{
"id": "mp-554252",
"created_at": "2022-09-04T14:45:12.652779Z",
"structure_string": "K2 Na1 Cr1 F6\n1.0\n0.000000 4.215582 4.215582\n4.215582 0.000000 4.215582\n4.215582 4.215582 0.000000\nK Na Cr F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Cr\n0.768783 0.231217 0.768783 F\n0.231217 0.231217 0.768783 F\n0.768783 0.768783 0.231217 F\n0.768783 0.231217 0.231217 F\n0.231217 0.768783 0.231217 F\n0.231217 0.768783 0.768783 F\n",
"nsites": 10,
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"elements": [
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"Cr",
"F"
],
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"density": 2.9610031075486702,
"density_atomic": 0.06674171773964467,
"volume": 149.8313249744243,
"volume_molar": 9.023053292532866,
"formula_full": "K2 Na1 Cr1 F6",
"formula_reduced": "K2NaCrF6",
"formula_anonymous": "ABC2D6",
"energy": -55.90884511,
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"updated_at": "2021-11-28T01:36:56.798000Z",
"spacegroup": 225
},
{
"id": "mp-684503",
"created_at": "2022-09-04T14:48:27.753016Z",
"structure_string": "Li4 Sn4 P12 O36\n1.0\n5.599307 0.000000 0.000000\n0.000000 10.914669 0.000000\n0.000000 0.000000 11.872841\nLi Sn P O\n4 4 12 36\ndirect\n0.411644 0.528107 0.635579 Li\n0.911644 0.971893 0.364421 Li\n0.588356 0.028107 0.864421 Li\n0.088356 0.471893 0.135579 Li\n0.601476 0.393222 0.914832 Sn\n0.398524 0.893222 0.585168 Sn\n0.101476 0.106778 0.085168 Sn\n0.898524 0.606778 0.414832 Sn\n0.111617 0.851603 0.859328 P\n0.594193 0.298766 0.182802 P\n0.388383 0.148397 0.359328 P\n0.611617 0.648397 0.140672 P\n0.119089 0.583038 0.874704 P\n0.888383 0.351603 0.640672 P\n0.619089 0.916962 0.125296 P\n0.094193 0.201234 0.817198 P\n0.905807 0.701234 0.682802 P\n0.405807 0.798766 0.317198 P\n0.880911 0.083038 0.625296 P\n0.380911 0.416962 0.374704 P\n0.628243 0.803059 0.389664 O\n0.414996 0.905143 0.222351 O\n0.876382 0.220459 0.575448 O\n0.128243 0.696941 0.610336 O\n0.585004 0.405143 0.277649 O\n0.147885 0.450659 0.318591 O\n0.086124 0.322242 0.739090 O\n0.623618 0.779541 0.075448 O\n0.913876 0.822242 0.760910 O\n0.352115 0.549341 0.818591 O\n0.004996 0.442636 0.564609 O\n0.647885 0.049341 0.681409 O\n0.151007 0.119900 0.305175 O\n0.016960 0.497533 0.961632 O\n0.848993 0.619900 0.194825 O\n0.495004 0.557364 0.064609 O\n0.376382 0.279541 0.424552 O\n0.914996 0.594857 0.777649 O\n0.123618 0.720459 0.924552 O\n0.667883 0.693308 0.624892 O\n0.983040 0.997533 0.538368 O\n0.413876 0.677758 0.239090 O\n0.852115 0.950659 0.181409 O\n0.995004 0.942636 0.935391 O\n0.371757 0.303059 0.110336 O\n0.085004 0.094857 0.722351 O\n0.483040 0.502467 0.461632 O\n0.167883 0.806692 0.375108 O\n0.871757 0.196941 0.889664 O\n0.348993 0.880100 0.805175 O\n0.832117 0.306692 0.124892 O\n0.586124 0.177758 0.260910 O\n0.516960 0.002467 0.038368 O\n0.332117 0.193308 0.875108 O\n0.504996 0.057364 0.435391 O\n0.651007 0.380100 0.694825 O\n",
"nsites": 56,
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"elements": [
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],
"chemical_system": "Li-O-P-Sn",
"density": 3.3189271821968354,
"density_atomic": 0.07717711246912176,
"volume": 725.6037212121063,
"volume_molar": 7.8030138305698244,
"formula_full": "Li4 Sn4 P12 O36",
"formula_reduced": "LiSn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -406.87564279,
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"updated_at": "2021-11-28T01:39:20.619000Z",
"spacegroup": 19
},
{
"id": "mp-17881",
"created_at": "2022-09-04T14:40:29.583413Z",
"structure_string": "Sr4 Fe4 P8 O28\n1.0\n5.425071 0.000000 -0.027762\n0.000000 8.391305 0.000000\n0.017877 0.000000 12.916707\nSr Fe P O\n4 4 8 28\ndirect\n0.713373 0.836846 0.777756 Sr\n0.786627 0.336846 0.722244 Sr\n0.286626 0.163155 0.222245 Sr\n0.213373 0.663155 0.277756 Sr\n0.681318 0.849157 0.105195 Fe\n0.318682 0.150843 0.894804 Fe\n0.818681 0.349157 0.394805 Fe\n0.181318 0.650843 0.605195 Fe\n0.688807 0.700068 0.480255 P\n0.811193 0.200068 0.019745 P\n0.311194 0.299931 0.519746 P\n0.188806 0.799931 0.980254 P\n0.249368 0.537248 0.833985 P\n0.749367 0.962751 0.333985 P\n0.750632 0.462751 0.166015 P\n0.250632 0.037249 0.666015 P\n0.051632 0.619731 0.766635 O\n0.448369 0.119732 0.733365 O\n0.948370 0.380269 0.233365 O\n0.551631 0.880269 0.266635 O\n0.410390 0.670162 0.470563 O\n0.089609 0.170162 0.029437 O\n0.589610 0.329838 0.529437 O\n0.910391 0.829838 0.970563 O\n0.740210 0.884295 0.448484 O\n0.759791 0.384295 0.051516 O\n0.259790 0.115705 0.551515 O\n0.240210 0.615705 0.948485 O\n0.793277 0.687792 0.590502 O\n0.706721 0.187792 0.909498 O\n0.206722 0.312207 0.409498 O\n0.293278 0.812208 0.090503 O\n0.824166 0.637438 0.151573 O\n0.675833 0.137439 0.348427 O\n0.175833 0.362561 0.848427 O\n0.324167 0.862561 0.651573 O\n0.664230 0.096589 0.097231 O\n0.835771 0.596590 0.402770 O\n0.509683 0.559648 0.792296 O\n0.164231 0.403411 0.597230 O\n0.009684 0.940351 0.292296 O\n0.490316 0.440351 0.207703 O\n0.990317 0.059648 0.707704 O\n0.335769 0.903410 0.902770 O\n",
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"formula_full": "Sr4 Fe4 P8 O28",
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},
{
"id": "mp-1202705",
"created_at": "2022-09-04T14:43:07.052948Z",
"structure_string": "Cs4 Ga4 H24 C8 F8\n1.0\n-3.247042 0.000000 7.673609\n0.000000 -9.894178 0.000000\n10.520590 4.947089 0.000000\nCs Ga H C F\n4 4 24 8 8\ndirect\n0.236727 0.452468 0.656346 Cs\n0.263273 0.796122 0.343654 Cs\n0.763273 0.547532 0.343654 Cs\n0.736727 0.203878 0.656346 Cs\n0.280130 0.104244 0.753455 Ga\n0.219870 0.350789 0.246545 Ga\n0.719870 0.895756 0.246545 Ga\n0.780130 0.649211 0.753455 Ga\n0.219715 0.816266 0.670319 H\n0.280285 0.145947 0.329681 H\n0.780285 0.183734 0.329681 H\n0.719715 0.854053 0.670319 H\n0.062061 0.903021 0.733306 H\n0.437939 0.169715 0.266694 H\n0.937939 0.096979 0.266694 H\n0.562061 0.830285 0.733306 H\n0.045083 0.871672 0.566587 H\n0.454917 0.305085 0.433413 H\n0.954917 0.128328 0.433413 H\n0.545083 0.694915 0.566587 H\n0.570044 0.130935 0.945799 H\n0.929956 0.185136 0.054201 H\n0.429956 0.869065 0.054201 H\n0.070044 0.814864 0.945799 H\n0.541367 0.311216 0.949254 H\n0.958633 0.361962 0.050746 H\n0.458633 0.688784 0.050746 H\n0.041367 0.638038 0.949254 H\n0.426636 0.235005 0.017806 H\n0.073364 0.217198 0.982194 H\n0.573364 0.764995 0.982194 H\n0.926636 0.782802 0.017806 H\n0.136675 0.902545 0.672114 C\n0.363325 0.230432 0.327886 C\n0.863325 0.097455 0.327886 C\n0.636675 0.769568 0.672114 C\n0.475366 0.206387 0.935612 C\n0.024634 0.270775 0.064388 C\n0.524634 0.793613 0.064388 C\n0.975366 0.729225 0.935612 C\n0.363084 0.105239 0.620834 F\n0.136916 0.484405 0.379166 F\n0.636916 0.894761 0.379166 F\n0.863084 0.515595 0.620834 F\n0.121920 0.239944 0.739287 F\n0.378080 0.500657 0.260713 F\n0.878080 0.760056 0.260713 F\n0.621920 0.499343 0.739287 F\n",
"nsites": 48,
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"volume": 798.7658364166646,
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"formula_full": "Cs4 Ga4 H24 C8 F8",
"formula_reduced": "CsGaH6(CF)2",
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{
"id": "mp-756144",
"created_at": "2022-09-04T14:44:25.114079Z",
"structure_string": "Li8 Fe2 P4 O16\n1.0\n-3.727243 -5.458629 -0.072922\n4.604463 -0.480269 6.085016\n-1.507424 4.243804 6.365437\nLi Fe P O\n8 2 4 16\ndirect\n0.032487 0.192237 0.326685 Li\n0.532498 0.692432 0.826608 Li\n0.467551 0.307745 0.173364 Li\n0.967531 0.807561 0.673383 Li\n0.626427 0.961870 0.238087 Li\n0.126714 0.461778 0.738055 Li\n0.873650 0.538117 0.261961 Li\n0.373356 0.038206 0.761931 Li\n0.500004 0.499984 0.500060 Fe\n0.999861 0.999971 0.999957 Fe\n0.770643 0.136713 0.592958 P\n0.270575 0.636685 0.092959 P\n0.729397 0.363321 0.907024 P\n0.229377 0.863315 0.407035 P\n0.002678 0.221301 0.690675 O\n0.502657 0.721245 0.190719 O\n0.497282 0.278900 0.809254 O\n0.997331 0.778577 0.309333 O\n0.792475 0.037013 0.470846 O\n0.292492 0.537159 0.970763 O\n0.707540 0.462972 0.029113 O\n0.207519 0.962904 0.529258 O\n0.864811 0.183631 0.056888 O\n0.365048 0.683704 0.556981 O\n0.635152 0.316386 0.442967 O\n0.134923 0.816265 0.943160 O\n0.170138 0.472502 0.276666 O\n0.670092 0.972674 0.776695 O\n0.329838 0.027528 0.223206 O\n0.829955 0.527303 0.723412 O\n",
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"formula_full": "Li8 Fe2 P4 O16",
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},
{
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"created_at": "2022-09-04T14:42:26.969189Z",
"structure_string": "K4 Ho2 P2 C2 O14\n1.0\n7.133593 0.000000 0.000000\n0.000000 5.805114 0.000000\n0.000000 0.391099 9.909560\nK Ho P C O\n4 2 2 2 14\ndirect\n0.011863 0.245469 0.775051 K\n0.488137 0.245469 0.775051 K\n0.511863 0.754531 0.224949 K\n0.988137 0.754531 0.224949 K\n0.750000 0.777380 0.634571 Ho\n0.250000 0.222620 0.365429 Ho\n0.250000 0.711394 0.570634 P\n0.750000 0.288606 0.429366 P\n0.750000 0.729590 0.910798 C\n0.250000 0.270410 0.089202 C\n0.250000 0.301141 0.963518 O\n0.750000 0.935029 0.848332 O\n0.750000 0.554709 0.827489 O\n0.069562 0.769085 0.649729 O\n0.430438 0.769085 0.649729 O\n0.750000 0.147440 0.567564 O\n0.250000 0.447745 0.541572 O\n0.750000 0.552255 0.458428 O\n0.250000 0.852560 0.432436 O\n0.569562 0.230915 0.350271 O\n0.930438 0.230915 0.350271 O\n0.250000 0.445291 0.172511 O\n0.250000 0.064971 0.151668 O\n0.750000 0.698859 0.036482 O\n",
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