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{
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{
"id": "mp-1026602",
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"structure_string": "Mg14 Sn1 W1\n1.0\n6.262486 0.036221 0.000000\n-3.099874 5.369140 0.000000\n0.000000 0.000000 10.257211\nMg Sn W\n14 1 1\ndirect\n0.168206 0.334103 0.625000 Mg\n0.165169 0.832584 0.625000 Mg\n0.668390 0.333640 0.125000 Mg\n0.664534 0.334553 0.625000 Mg\n0.668390 0.834749 0.125000 Mg\n0.664534 0.829980 0.625000 Mg\n0.330834 0.158314 0.366853 Mg\n0.330834 0.158314 0.883147 Mg\n0.330834 0.672521 0.366853 Mg\n0.330834 0.672521 0.883147 Mg\n0.831634 0.165817 0.381708 Mg\n0.831634 0.165817 0.868292 Mg\n0.844263 0.672132 0.367166 Mg\n0.844263 0.672132 0.882834 Mg\n0.158926 0.329463 0.125000 Sn\n0.166721 0.833360 0.125000 W\n",
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{
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"structure_string": "Th2 Zr4 H14\n1.0\n0.000000 4.676900 4.676900\n4.676900 0.000000 4.676900\n4.676900 4.676900 0.000000\nTh Zr H\n2 4 14\ndirect\n0.250000 0.250000 0.250000 Th\n0.000000 0.000000 0.000000 Th\n0.625000 0.625000 0.125000 Zr\n0.625000 0.125000 0.625000 Zr\n0.125000 0.625000 0.625000 Zr\n0.625000 0.625000 0.625000 Zr\n0.751804 0.248196 0.751804 H\n0.001804 0.498196 0.001804 H\n0.751804 0.751804 0.248196 H\n0.248196 0.751804 0.751804 H\n0.751804 0.248196 0.248196 H\n0.248196 0.248196 0.751804 H\n0.500000 0.500000 0.500000 H\n0.750000 0.750000 0.750000 H\n0.248196 0.751804 0.248196 H\n0.498196 0.001804 0.001804 H\n0.001804 0.498196 0.498196 H\n0.498196 0.001804 0.498196 H\n0.001804 0.001804 0.498196 H\n0.498196 0.498196 0.001804 H\n",
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"updated_at": "2021-11-28T01:34:53.735000Z",
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{
"id": "mp-1221507",
"created_at": "2022-09-04T14:40:20.885791Z",
"structure_string": "Mo6 N1 O18\n1.0\n5.455306 -9.448867 0.000000\n5.455306 9.448867 0.000000\n0.000000 0.000000 3.789310\nMo N O\n6 1 18\ndirect\n0.104565 0.459058 0.250036 Mo\n0.354493 0.895435 0.250036 Mo\n0.540942 0.645507 0.250036 Mo\n0.895469 0.541030 0.749974 Mo\n0.645561 0.104531 0.749974 Mo\n0.458970 0.354439 0.749974 Mo\n0.000000 0.000000 0.395165 N\n0.217778 0.719288 0.249986 O\n0.501510 0.782222 0.249986 O\n0.280712 0.498490 0.249986 O\n0.782202 0.280696 0.750010 O\n0.498494 0.217798 0.750010 O\n0.719304 0.501506 0.750010 O\n0.922402 0.501608 0.250005 O\n0.579207 0.077598 0.250005 O\n0.498392 0.420793 0.250005 O\n0.077601 0.498404 0.749994 O\n0.420803 0.922399 0.749994 O\n0.501596 0.579197 0.749994 O\n0.011570 0.279077 0.249803 O\n0.267507 0.988430 0.249803 O\n0.720923 0.732493 0.249803 O\n0.988383 0.721023 0.750137 O\n0.732640 0.011617 0.750137 O\n0.278977 0.267360 0.750137 O\n",
"nsites": 25,
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"elements": [
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],
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"formula_full": "Mo6 N1 O18",
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},
{
"id": "mp-1224677",
"created_at": "2022-09-04T14:40:20.886773Z",
"structure_string": "Hf16 Ni4 Rh4\n1.0\n0.000000 6.083735 6.083735\n6.083735 0.000000 6.083735\n6.083735 6.083735 0.000000\nHf Ni Rh\n16 4 4\ndirect\n0.672621 0.109126 0.109126 Hf\n0.109126 0.672621 0.109126 Hf\n0.109126 0.109126 0.672621 Hf\n0.109126 0.109126 0.109126 Hf\n0.314113 0.314113 0.685887 Hf\n0.685887 0.685887 0.314113 Hf\n0.314113 0.685887 0.314113 Hf\n0.685887 0.314113 0.685887 Hf\n0.685887 0.314113 0.314113 Hf\n0.314113 0.685887 0.685887 Hf\n0.945677 0.945677 0.554323 Hf\n0.554323 0.554323 0.945677 Hf\n0.945677 0.554323 0.945677 Hf\n0.554323 0.945677 0.554323 Hf\n0.554323 0.945677 0.945677 Hf\n0.945677 0.554323 0.554323 Hf\n0.314661 0.895113 0.895113 Ni\n0.895113 0.314661 0.895113 Ni\n0.895113 0.895113 0.314661 Ni\n0.895113 0.895113 0.895113 Ni\n0.996850 0.334383 0.334383 Rh\n0.334383 0.996850 0.334383 Rh\n0.334383 0.334383 0.996850 Rh\n0.334383 0.334383 0.334383 Rh\n",
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"elements": [
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"Ni",
"Rh"
],
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"density": 12.913786281461732,
"density_atomic": 0.05329302603746799,
"volume": 450.34035003241615,
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"formula_full": "Hf16 Ni4 Rh4",
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"formula_anonymous": "ABC4",
"energy": -223.34863593,
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"spacegroup": 216
},
{
"id": "mp-999123",
"created_at": "2022-09-04T14:40:20.895595Z",
"structure_string": "Tb1 H3\n1.0\n0.000000 2.600361 2.600361\n2.600361 0.000000 2.600361\n2.600361 2.600361 0.000000\nTb H\n1 3\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 H\n0.750000 0.750000 0.750000 H\n0.250000 0.250000 0.250000 H\n",
"nsites": 4,
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],
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"formula_full": "Tb1 H3",
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"total_magnetization": 9.2e-06,
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"updated_at": "2021-11-28T01:35:01.769000Z",
"spacegroup": 225
},
{
"id": "mp-1028459",
"created_at": "2022-09-04T14:40:20.923875Z",
"structure_string": "Te4 W4 Se4\n1.0\n1.718750 -2.976962 0.000000\n1.718750 2.976962 0.000000\n0.000000 0.000000 39.211083\nTe W Se\n4 4 4\ndirect\n0.333333 0.666667 0.953634 Te\n0.666667 0.333333 0.046366 Te\n0.666667 0.333333 0.141552 Te\n0.333333 0.666667 0.858448 Te\n0.333333 0.666667 0.718193 W\n0.333333 0.666667 0.093958 W\n0.666667 0.333333 0.906042 W\n0.666667 0.333333 0.281807 W\n0.333333 0.666667 0.323704 Se\n0.666667 0.333333 0.676296 Se\n0.666667 0.333333 0.760095 Se\n0.333333 0.666667 0.239905 Se\n",
"nsites": 12,
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"elements": [
"Te",
"W",
"Se"
],
"chemical_system": "Se-Te-W",
"density": 6.462403370498389,
"density_atomic": 0.029905867898428886,
"volume": 401.25904524009565,
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"formula_full": "Te4 W4 Se4",
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"energy": -85.42432135,
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"spacegroup": 164
},
{
"id": "mp-1198030",
"created_at": "2022-09-04T14:40:20.900778Z",
"structure_string": "Sr8 Cu4 C4 O20\n1.0\n-3.938872 3.938872 7.655396\n3.938872 -3.938872 7.655396\n3.938872 3.938872 -7.655396\nSr Cu C O\n8 4 4 20\ndirect\n0.886416 0.886416 0.000000 Sr\n0.113584 0.113584 0.000000 Sr\n0.613679 0.613679 0.000000 Sr\n0.386321 0.386321 0.000000 Sr\n0.396526 0.896526 0.500000 Sr\n0.103474 0.603474 0.500000 Sr\n0.619830 0.119830 0.500000 Sr\n0.880170 0.380170 0.500000 Sr\n0.750102 0.749921 0.499967 Cu\n0.249954 0.250134 0.500033 Cu\n0.749866 0.249898 0.999819 Cu\n0.250079 0.750046 0.000181 Cu\n0.508595 0.515137 0.521459 C\n0.993678 0.987136 0.478541 C\n0.012864 0.491405 0.006542 C\n0.484863 0.006322 0.993458 C\n0.991614 0.740474 0.749240 O\n0.991234 0.242373 0.250760 O\n0.757627 0.008386 0.748860 O\n0.259526 0.008766 0.251140 O\n0.509286 0.258999 0.749266 O\n0.509733 0.760020 0.250734 O\n0.239980 0.490714 0.749713 O\n0.741001 0.490267 0.250287 O\n0.079400 0.656130 0.100771 O\n0.555360 0.978629 0.899229 O\n0.021371 0.920600 0.576731 O\n0.343870 0.444640 0.423269 O\n0.020837 0.335665 0.840787 O\n0.494878 0.180050 0.159213 O\n0.819950 0.979163 0.314828 O\n0.664335 0.505122 0.685172 O\n0.520991 0.595827 0.458643 O\n0.137184 0.062348 0.541357 O\n0.937652 0.479009 0.074836 O\n0.404173 0.862816 0.925164 O\n",
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"formula_full": "Sr8 Cu4 C4 O20",
"formula_reduced": "Sr2CuCO5",
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{
"id": "mp-1177540",
"created_at": "2022-09-04T14:40:20.902748Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n9.742061 0.000000 0.000000\n4.859327 8.479965 0.000000\n0.025497 0.022106 14.256281\nLi V P O\n6 6 16 58\ndirect\n0.677257 0.091588 0.445159 Li\n0.234294 0.672008 0.443848 Li\n0.906995 0.326685 0.056214 Li\n0.768402 0.907759 0.055096 Li\n0.049325 0.971659 0.994787 Li\n0.019801 0.028216 0.505769 Li\n0.563925 0.434490 0.752399 V\n0.435969 0.566037 0.244075 V\n0.002194 0.433302 0.254864 V\n0.001965 0.562702 0.748324 V\n0.430218 0.006499 0.751571 V\n0.560112 0.999826 0.251558 V\n0.219336 0.086304 0.157754 P\n0.084220 0.220985 0.660410 P\n0.687986 0.089620 0.660156 P\n0.331942 0.334531 0.869214 P\n0.335720 0.336924 0.367808 P\n0.690588 0.223193 0.158547 P\n0.773341 0.310001 0.341237 P\n0.083146 0.690494 0.158787 P\n0.912236 0.312587 0.842375 P\n0.225943 0.686760 0.657350 P\n0.306354 0.778095 0.838846 P\n0.664697 0.667704 0.635265 P\n0.673050 0.663557 0.131748 P\n0.303797 0.914395 0.341117 P\n0.914801 0.776102 0.342205 P\n0.776892 0.910258 0.839404 P\n0.214484 0.990021 0.427546 O\n0.260234 0.087368 0.669067 O\n0.983305 0.232693 0.932806 O\n0.079795 0.261282 0.166654 O\n0.376434 0.086037 0.171962 O\n0.336065 0.183473 0.824940 O\n0.530789 0.088101 0.674838 O\n0.787370 0.981405 0.929438 O\n0.657968 0.082802 0.162585 O\n0.187702 0.334870 0.322258 O\n0.080989 0.380729 0.671785 O\n0.487173 0.187474 0.330054 O\n0.330849 0.333816 0.973084 O\n0.330377 0.344860 0.471909 O\n0.479078 0.335514 0.824453 O\n0.082268 0.533726 0.173463 O\n0.184182 0.476689 0.821836 O\n0.653303 0.261882 0.670539 O\n0.794475 0.202579 0.250609 O\n0.783536 0.215951 0.425881 O\n0.782204 0.220914 0.074613 O\n0.530975 0.380584 0.173386 O\n0.330052 0.487959 0.324385 O\n0.738994 0.347099 0.831778 O\n0.382563 0.530480 0.673710 O\n0.087204 0.651953 0.668454 O\n0.005348 0.199596 0.755848 O\n0.004317 0.203829 0.577299 O\n0.006209 0.776616 0.425397 O\n0.912244 0.345323 0.333873 O\n0.616023 0.466424 0.326056 O\n0.257543 0.655127 0.166375 O\n0.662262 0.521936 0.677877 O\n0.461763 0.617759 0.828376 O\n0.208757 0.797001 0.922272 O\n0.216424 0.766989 0.566884 O\n0.205667 0.799795 0.743936 O\n0.342605 0.738920 0.333496 O\n0.817226 0.512283 0.175243 O\n0.912807 0.469114 0.825972 O\n0.522357 0.664929 0.177143 O\n0.676103 0.654256 0.027565 O\n0.659467 0.671058 0.528701 O\n0.518512 0.817515 0.673444 O\n0.911955 0.618984 0.326473 O\n0.816922 0.662170 0.673626 O\n0.349738 0.910887 0.829736 O\n0.199895 0.999694 0.249838 O\n0.199634 0.011885 0.072564 O\n0.463600 0.915527 0.326098 O\n0.674470 0.811975 0.170153 O\n0.617692 0.913213 0.825257 O\n0.913413 0.737845 0.828642 O\n0.999554 0.784747 0.074259 O\n0.997144 0.797569 0.249379 O\n0.743189 0.917267 0.340070 O\n0.769630 0.017388 0.570374 O\n0.797699 0.000053 0.749857 O\n",
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"formula_full": "Li6 V6 P16 O58",
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},
{
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"structure_string": "Cu4 P2 Pd4\n1.0\n3.507134 -3.623987 0.000000\n3.507134 3.623987 0.000000\n0.000000 0.000000 5.490038\nCu P Pd\n4 2 4\ndirect\n0.856474 0.233255 0.336670 Cu\n0.143526 0.766745 0.336670 Cu\n0.233255 0.856474 0.836670 Cu\n0.766745 0.143526 0.836670 Cu\n0.000000 0.500000 0.007670 P\n0.500000 0.000000 0.507670 P\n0.751467 0.645058 0.659495 Pd\n0.248533 0.354942 0.659495 Pd\n0.354942 0.248533 0.159495 Pd\n0.645058 0.751467 0.159495 Pd\n",
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"formula_full": "Cu4 P2 Pd4",
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