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{
"id": "mp-1221605",
"created_at": "2022-09-04T14:47:38.783023Z",
"structure_string": "Na9 Mg15 Si24 H9 O72\n1.0\n-5.347689 0.000000 0.000000\n2.217262 9.811894 0.000000\n-0.981409 -4.786681 -27.409153\nNa Mg Si H O\n9 15 24 9 72\ndirect\n0.543308 0.276887 0.482214 Na\n0.454363 0.730608 0.516869 Na\n0.475946 0.881257 0.817685 Na\n0.524101 0.118826 0.182294 Na\n0.963488 0.812881 0.667573 Na\n0.037445 0.188476 0.331755 Na\n0.546367 0.454972 0.852404 Na\n0.453540 0.544955 0.147571 Na\n0.999997 0.499973 0.999963 Na\n0.521849 0.354698 0.725937 Mg\n0.477972 0.645314 0.274159 Mg\n0.491825 0.960133 0.940374 Mg\n0.508157 0.039858 0.059643 Mg\n0.021553 0.328289 0.666703 Mg\n0.977471 0.671389 0.333856 Mg\n0.035456 0.393364 0.785681 Mg\n0.964528 0.606710 0.214420 Mg\n0.522209 0.298821 0.607042 Mg\n0.475830 0.697879 0.393113 Mg\n0.999998 0.999989 0.999990 Mg\n0.036398 0.283327 0.548029 Mg\n0.981720 0.726645 0.455963 Mg\n0.995107 0.926933 0.877679 Mg\n0.004923 0.073076 0.122347 Mg\n0.708260 0.692751 0.947171 Si\n0.291711 0.307232 0.052841 Si\n0.309825 0.579326 0.612011 Si\n0.690803 0.421465 0.388055 Si\n0.767196 0.999531 0.443681 Si\n0.222648 0.989181 0.551804 Si\n0.780141 0.211583 0.887015 Si\n0.219846 0.788410 0.112999 Si\n0.734525 0.077556 0.721637 Si\n0.264911 0.922702 0.278780 Si\n0.276997 0.240038 0.940179 Si\n0.722988 0.759961 0.059835 Si\n0.196647 0.648718 0.890034 Si\n0.803333 0.351262 0.109964 Si\n0.812055 0.665855 0.780595 Si\n0.187949 0.334137 0.219409 Si\n0.737376 0.025796 0.609254 Si\n0.261494 0.973505 0.391205 Si\n0.814521 0.562451 0.555258 Si\n0.183524 0.436323 0.444605 Si\n0.221380 0.092804 0.779051 Si\n0.778449 0.907473 0.221165 Si\n0.306436 0.630884 0.724106 Si\n0.693576 0.369153 0.275995 Si\n0.743307 0.197439 0.995300 H\n0.256682 0.802544 0.004687 H\n0.752943 0.526096 0.665129 H\n0.247145 0.473659 0.334806 H\n0.265080 0.123679 0.665252 H\n0.734738 0.876382 0.333912 H\n0.634496 0.070339 0.516968 H\n0.625610 0.220000 0.813938 H\n0.374332 0.779952 0.186078 H\n0.603839 0.701158 0.741834 O\n0.396107 0.298816 0.258192 O\n0.966705 0.948645 0.586924 O\n0.036108 0.053991 0.415218 O\n0.460352 0.028050 0.748383 O\n0.539619 0.972286 0.252106 O\n0.809299 0.243643 0.724194 O\n0.190656 0.756556 0.275966 O\n0.539314 0.050442 0.417265 O\n0.464696 0.951825 0.581301 O\n0.609504 0.632787 0.595566 O\n0.391275 0.366194 0.404809 O\n0.297426 0.155913 0.551751 O\n0.703689 0.838080 0.446174 O\n0.790173 0.103370 0.498719 O\n0.199225 0.888967 0.500237 O\n0.312234 0.222873 0.666130 O\n0.687583 0.777730 0.334127 O\n0.714827 0.048237 0.885995 O\n0.285153 0.951734 0.113982 O\n0.263680 0.813891 0.889461 O\n0.736297 0.186073 0.110498 O\n0.200358 0.040600 0.830271 O\n0.799505 0.959553 0.169920 O\n0.284202 0.663015 0.668157 O\n0.715531 0.336675 0.331891 O\n0.726960 0.428654 0.666811 O\n0.273116 0.571016 0.333059 O\n0.100960 0.713108 0.754573 O\n0.899030 0.286896 0.245460 O\n0.706593 0.100705 0.997622 O\n0.293405 0.899263 0.002342 O\n0.810982 0.190182 0.607945 O\n0.190343 0.809569 0.391160 O\n0.892364 0.364607 0.418629 O\n0.106064 0.633798 0.581296 O\n0.237682 0.413030 0.609534 O\n0.763605 0.586958 0.390342 O\n0.563525 0.291216 0.916924 O\n0.436418 0.708785 0.083066 O\n0.208880 0.076269 0.940937 O\n0.791134 0.923707 0.059043 O\n0.794060 0.763795 0.831733 O\n0.205875 0.236203 0.168272 O\n0.962756 0.019881 0.743912 O\n0.037098 0.980360 0.256315 O\n0.198918 0.380337 0.494410 O\n0.793478 0.615027 0.505060 O\n0.746037 0.498912 0.778501 O\n0.253966 0.501081 0.221437 O\n0.192932 0.540798 0.840481 O\n0.807035 0.459266 0.159506 O\n0.749341 0.396633 0.555764 O\n0.250451 0.601496 0.444303 O\n0.059912 0.292610 0.911821 O\n0.940137 0.707388 0.088168 O\n0.916671 0.605352 0.920077 O\n0.083257 0.394625 0.079907 O\n0.787451 0.261024 0.832057 O\n0.212566 0.738961 0.167942 O\n0.297688 0.260423 0.780635 O\n0.702251 0.739789 0.219448 O\n0.782917 0.855274 0.943981 O\n0.217037 0.144684 0.055986 O\n0.708678 0.990720 0.665225 O\n0.286641 0.010102 0.335325 O\n0.416237 0.617335 0.927325 O\n0.583792 0.382628 0.072650 O\n0.718825 0.666131 0.004515 O\n0.281152 0.333871 0.995490 O\n0.235608 0.465921 0.724959 O\n0.764333 0.534057 0.275001 O\n",
"nsites": 129,
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"elements": [
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"Mg",
"Si",
"H",
"O"
],
"chemical_system": "H-Mg-Na-O-Si",
"density": 2.7786366546378276,
"density_atomic": 0.08969641901110252,
"volume": 1438.1845052703,
"volume_molar": 6.713914364022255,
"formula_full": "Na9 Mg15 Si24 H9 O72",
"formula_reduced": "Na3Mg5Si8(HO8)3",
"formula_anonymous": "A3B3C5D8E24",
"energy": -930.0418029,
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"energy_uncorrected": -880.5778029,
"band_gap": 3.8525,
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"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.589000Z",
"spacegroup": 1
},
{
"id": "mp-865533",
"created_at": "2022-09-04T14:47:38.832236Z",
"structure_string": "Ti2 Re1 Os1\n1.0\n0.000000 3.104570 3.104570\n3.104570 0.000000 3.104570\n3.104570 3.104570 0.000000\nTi Re Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.000000 0.000000 0.000000 Re\n0.500000 0.500000 0.500000 Os\n",
"nsites": 4,
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"elements": [
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"Re",
"Os"
],
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"density": 13.101289463219077,
"density_atomic": 0.06683833552867545,
"volume": 59.845894850027975,
"volume_molar": 9.010010067375688,
"formula_full": "Ti2 Re1 Os1",
"formula_reduced": "Ti2ReOs",
"formula_anonymous": "ABC2",
"energy": -41.71312123,
"energy_per_atom": -10.4282803075,
"energy_above_hull": null,
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"energy_uncorrected": -41.71312123,
"band_gap": 0.0,
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"total_magnetization": 3.57e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.285000Z",
"spacegroup": 225
},
{
"id": "mp-1346558",
"created_at": "2022-09-04T14:47:39.104984Z",
"structure_string": "K4 Na2 Nb2 O4 F8\n1.0\n6.083428 0.000000 0.000000\n0.000000 6.078101 0.000000\n0.000000 0.008677 8.639491\nK Na Nb O F\n4 2 2 4 8\ndirect\n0.497399 0.249528 0.502789 K\n0.997399 0.750472 0.497211 K\n0.001261 0.745476 0.003866 K\n0.501261 0.254524 0.996134 K\n0.504840 0.750364 0.748656 Na\n0.004840 0.249636 0.251344 Na\n0.003633 0.250386 0.751291 Nb\n0.503633 0.749614 0.248709 Nb\n0.223496 0.027827 0.748071 O\n0.723496 0.972173 0.251929 O\n0.278018 0.533745 0.252090 O\n0.778018 0.466255 0.747910 O\n0.737572 0.513542 0.253465 F\n0.006511 0.247992 0.986146 F\n0.001695 0.251745 0.515024 F\n0.764484 0.016509 0.748026 F\n0.501695 0.748255 0.484976 F\n0.506511 0.752008 0.013854 F\n0.237572 0.486458 0.746535 F\n0.264484 0.983491 0.251974 F\n",
"nsites": 20,
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"elements": [
"K",
"Na",
"Nb",
"O",
"F"
],
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"density": 3.140537949681002,
"density_atomic": 0.06260738353189305,
"volume": 319.4511393342565,
"volume_molar": 9.618898635066326,
"formula_full": "K4 Na2 Nb2 O4 F8",
"formula_reduced": "K2NaNb(OF2)2",
"formula_anonymous": "ABC2D2E4",
"energy": -121.97781313,
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"updated_at": "2021-11-28T01:38:21.879000Z",
"spacegroup": 31
},
{
"id": "mp-1097636",
"created_at": "2022-09-04T14:47:39.340928Z",
"structure_string": "Ti1 Zn2 Pt1\n1.0\n-5.079999 5.362659 7.643023\n5.079999 -5.362659 7.643023\n5.079999 5.362659 -7.643023\nTi Zn Pt\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.263921 0.263921 Zn\n0.000000 0.736079 0.736079 Zn\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 4,
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"elements": [
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"Zn",
"Pt"
],
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"density": 0.745218125560468,
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"volume": 832.8541739604459,
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"formula_full": "Ti1 Zn2 Pt1",
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"spacegroup": 71
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{
"id": "mp-778891",
"created_at": "2022-09-04T14:47:39.368065Z",
"structure_string": "Li2 V1 P4 H8 O16\n1.0\n6.760216 0.000000 0.000000\n1.312672 7.009733 0.000000\n1.601115 1.086823 7.086311\nLi V P H O\n2 1 4 8 16\ndirect\n0.185617 0.723415 0.288851 Li\n0.814383 0.276585 0.711149 Li\n0.500000 0.500000 0.500000 V\n0.305353 0.282770 0.233073 P\n0.240498 0.820721 0.769646 P\n0.759502 0.179279 0.230354 P\n0.694647 0.717230 0.766927 P\n0.041051 0.274004 0.043374 H\n0.226861 0.061161 0.484298 H\n0.402051 0.172472 0.719640 H\n0.384796 0.316531 0.859881 H\n0.615204 0.683469 0.140119 H\n0.597949 0.827528 0.280360 H\n0.773139 0.938839 0.515702 H\n0.958949 0.725996 0.956626 H\n0.216900 0.348937 0.054822 O\n0.232338 0.087503 0.336429 O\n0.089406 0.785590 0.963287 O\n0.221108 0.034813 0.684218 O\n0.271046 0.433161 0.363767 O\n0.239393 0.688443 0.630368 O\n0.547491 0.234438 0.150812 O\n0.525359 0.726898 0.257719 O\n0.474641 0.273102 0.742281 O\n0.452509 0.765562 0.849188 O\n0.760607 0.311557 0.369632 O\n0.728954 0.566839 0.636233 O\n0.778892 0.965187 0.315782 O\n0.910594 0.214410 0.036713 O\n0.767662 0.912497 0.663571 O\n0.783100 0.651063 0.945178 O\n",
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"elements": [
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"P",
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],
"chemical_system": "H-Li-O-P-V",
"density": 2.238962660915885,
"density_atomic": 0.09231652253587429,
"volume": 335.8012103191319,
"volume_molar": 6.523361793290893,
"formula_full": "Li2 V1 P4 H8 O16",
"formula_reduced": "Li2VP4(HO2)8",
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"energy": -205.81331523,
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"spacegroup": 2
},
{
"id": "mp-1213345",
"created_at": "2022-09-04T14:47:39.983019Z",
"structure_string": "Li4 Eu24 B12 O56\n1.0\n6.447335 -0.000905 -5.823439\n-6.474300 -0.001042 -6.537079\n0.000032 16.067286 0.002533\nLi Eu B O\n4 24 12 56\ndirect\n0.679597 0.560440 0.396115 Li\n0.320393 0.439592 0.603933 Li\n0.820331 0.939607 0.896083 Li\n0.179701 0.060443 0.103910 Li\n0.141356 0.696091 0.177524 Eu\n0.858630 0.303878 0.822436 Eu\n0.358853 0.803799 0.677585 Eu\n0.641437 0.196184 0.322561 Eu\n0.958936 0.950101 0.675636 Eu\n0.041108 0.050020 0.324401 Eu\n0.540946 0.549898 0.175664 Eu\n0.459055 0.449918 0.824323 Eu\n0.730406 0.576641 0.644484 Eu\n0.269492 0.423297 0.355572 Eu\n0.769489 0.923229 0.144436 Eu\n0.230530 0.076828 0.855564 Eu\n0.052954 0.715011 0.486590 Eu\n0.947127 0.284886 0.513440 Eu\n0.447056 0.784963 0.986528 Eu\n0.552844 0.214999 0.013397 Eu\n0.700750 0.935204 0.495503 Eu\n0.299326 0.064848 0.504506 Eu\n0.799210 0.564728 0.995427 Eu\n0.200770 0.435146 0.004450 Eu\n0.422355 0.831474 0.334695 Eu\n0.577629 0.168461 0.665371 Eu\n0.077567 0.668252 0.834706 Eu\n0.922537 0.331793 0.165232 Eu\n0.429768 0.972990 0.173239 B\n0.570208 0.027020 0.826705 B\n0.070201 0.527060 0.673331 B\n0.929968 0.473018 0.326718 B\n0.063781 0.855349 0.000686 B\n0.936135 0.144620 0.999263 B\n0.436106 0.644612 0.500719 B\n0.563874 0.355357 0.499357 B\n0.820176 0.779011 0.306827 B\n0.179892 0.221018 0.693235 B\n0.679866 0.720976 0.806824 B\n0.320106 0.279005 0.193136 B\n0.936888 0.822139 0.250341 O\n0.063157 0.177863 0.749644 O\n0.563082 0.677904 0.750341 O\n0.436926 0.322079 0.249677 O\n0.704940 0.402773 0.532490 O\n0.295062 0.597226 0.467522 O\n0.794996 0.097153 0.032520 O\n0.205073 0.902839 0.967485 O\n0.844158 0.781040 0.578974 O\n0.155849 0.218907 0.421039 O\n0.655836 0.719084 0.078995 O\n0.344123 0.281024 0.920997 O\n0.031132 0.882088 0.083184 O\n0.968839 0.117918 0.916817 O\n0.468779 0.617911 0.583161 O\n0.531226 0.382050 0.416819 O\n0.464164 0.990139 0.090019 O\n0.535824 0.009833 0.909976 O\n0.035863 0.509856 0.590030 O\n0.964097 0.490144 0.409959 O\n0.286804 0.925812 0.203400 O\n0.713174 0.074211 0.796613 O\n0.213132 0.574195 0.703351 O\n0.786765 0.425718 0.296617 O\n0.457173 0.282092 0.549815 O\n0.542877 0.717971 0.450152 O\n0.042863 0.217973 0.049876 O\n0.957196 0.782107 0.950175 O\n0.193223 0.897573 0.402097 O\n0.806734 0.102426 0.597906 O\n0.306741 0.602542 0.902111 O\n0.693286 0.397510 0.097933 O\n0.008927 0.532690 0.089248 O\n0.991157 0.467332 0.910763 O\n0.491061 0.967347 0.589238 O\n0.508876 0.032731 0.410708 O\n0.163411 0.875552 0.585755 O\n0.836551 0.124429 0.414180 O\n0.336641 0.624443 0.085767 O\n0.663297 0.375635 0.914173 O\n0.153235 0.876793 0.768275 O\n0.846695 0.123129 0.231727 O\n0.346817 0.623285 0.268291 O\n0.653197 0.376748 0.731666 O\n0.821101 0.769954 0.776111 O\n0.178818 0.230001 0.223932 O\n0.678878 0.730052 0.276094 O\n0.321031 0.269988 0.723899 O\n0.850131 0.798624 0.390647 O\n0.149816 0.201385 0.609350 O\n0.649770 0.701400 0.890663 O\n0.350200 0.298616 0.109337 O\n0.547171 0.996678 0.230947 O\n0.452835 0.003341 0.769053 O\n0.952866 0.503346 0.730967 O\n0.047069 0.496631 0.269060 O\n",
"nsites": 96,
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"elements": [
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"B",
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"density": 6.083981932055686,
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"volume": 1282.9635864747027,
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"formula_full": "Li4 Eu24 B12 O56",
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"updated_at": "2021-11-28T01:38:18.811000Z",
"spacegroup": 14
},
{
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