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{
"id": "mp-1214278",
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"structure_string": "C26 Cl24\n1.0\n8.525338 0.007006 -1.099146\n-4.243346 7.666268 -0.141423\n-0.000398 -0.166337 16.225209\nC Cl\n26 24\ndirect\n0.019183 0.878714 0.159575 C\n0.980817 0.121286 0.840425 C\n0.150058 0.179598 0.881663 C\n0.849942 0.820402 0.118337 C\n0.524369 0.400420 0.320424 C\n0.475631 0.599580 0.679576 C\n0.128937 0.061616 0.197343 C\n0.871063 0.938384 0.802657 C\n0.387395 0.429212 0.639511 C\n0.612605 0.570788 0.360489 C\n0.245221 0.113603 0.271379 C\n0.754779 0.886397 0.728621 C\n0.081736 0.183293 0.153238 C\n0.918264 0.816707 0.846762 C\n0.227535 0.059567 0.898349 C\n0.772465 0.940433 0.101651 C\n0.485020 0.367167 0.599039 C\n0.514980 0.632833 0.400961 C\n0.338681 0.291205 0.317950 C\n0.661319 0.708795 0.682050 C\n0.245433 0.351948 0.362866 C\n0.754567 0.648052 0.637134 C\n0.913435 0.129554 0.112471 C\n0.086565 0.870446 0.887529 C\n0.331840 0.521968 0.403631 C\n0.668160 0.478032 0.596369 C\n0.642690 0.326901 0.269731 Cl\n0.357310 0.673099 0.730269 Cl\n0.242211 0.397374 0.152651 Cl\n0.757789 0.602626 0.847349 Cl\n0.163850 0.296034 0.641058 Cl\n0.836150 0.703966 0.358942 Cl\n0.710246 0.604934 0.085222 Cl\n0.289754 0.395066 0.914778 Cl\n0.380336 0.157806 0.552492 Cl\n0.619664 0.842194 0.447508 Cl\n0.214702 0.595155 0.455622 Cl\n0.785298 0.404845 0.544378 Cl\n0.390275 0.097305 0.827431 Cl\n0.609725 0.902695 0.172569 Cl\n0.346316 0.110072 0.003585 Cl\n0.653684 0.889928 0.996415 Cl\n0.022254 0.217687 0.366874 Cl\n0.977746 0.782313 0.633126 Cl\n0.103423 0.736151 0.164876 Cl\n0.896577 0.263849 0.835124 Cl\n0.850510 0.273969 0.072832 Cl\n0.149490 0.726031 0.927168 Cl\n0.711029 0.030211 0.672093 Cl\n0.288971 0.969789 0.327907 Cl\n",
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"formula_full": "C26 Cl24",
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{
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"structure_string": "Ca7 H12 Cl2\n1.0\n4.663065 -8.076665 0.000000\n4.663065 8.076665 0.000000\n0.000000 0.000000 3.683569\nCa H Cl\n7 12 2\ndirect\n0.666667 0.333333 0.000000 Ca\n0.077097 0.438433 0.000000 Ca\n0.561567 0.638663 0.000000 Ca\n0.361337 0.922903 0.000000 Ca\n0.781102 0.051456 0.500000 Ca\n0.270353 0.218898 0.500000 Ca\n0.948544 0.729647 0.500000 Ca\n0.391171 0.176186 0.000000 H\n0.823814 0.214985 0.000000 H\n0.302103 0.391971 0.000000 H\n0.785015 0.608829 0.000000 H\n0.089868 0.697897 0.000000 H\n0.608029 0.910132 0.000000 H\n0.564193 0.118453 0.500000 H\n0.057270 0.285094 0.500000 H\n0.554260 0.435807 0.500000 H\n0.881547 0.445740 0.500000 H\n0.714906 0.772176 0.500000 H\n0.227824 0.942730 0.500000 H\n0.000000 0.000000 0.000000 Cl\n0.333333 0.666667 0.500000 Cl\n",
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{
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"structure_string": "Ag4 Cl4 O12\n1.0\n6.811165 0.000000 0.000000\n0.000000 6.811165 0.000000\n0.000000 0.000000 6.811165\nAg Cl O\n4 4 12\ndirect\n0.069954 0.069954 0.069954 Ag\n0.430046 0.930046 0.569954 Ag\n0.569954 0.430046 0.930046 Ag\n0.930046 0.569954 0.430046 Ag\n0.079914 0.579914 0.920086 Cl\n0.420086 0.420086 0.420086 Cl\n0.579914 0.920086 0.079914 Cl\n0.920086 0.079914 0.579914 Cl\n0.004780 0.193361 0.407725 O\n0.092275 0.995220 0.693361 O\n0.193361 0.407725 0.004780 O\n0.306639 0.592275 0.504780 O\n0.407725 0.004780 0.193361 O\n0.495220 0.806639 0.907725 O\n0.504780 0.306639 0.592275 O\n0.592275 0.504780 0.306639 O\n0.693361 0.092275 0.995220 O\n0.806639 0.907725 0.495220 O\n0.907725 0.495220 0.806639 O\n0.995220 0.693361 0.092275 O\n",
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{
"id": "mp-1173850",
"created_at": "2022-09-04T14:41:52.156064Z",
"structure_string": "Na24 Ga4 P12\n1.0\n8.016696 -0.043278 -0.751177\n-4.103996 6.910736 -1.143039\n0.380999 0.961068 16.008517\nNa Ga P\n24 4 12\ndirect\n0.029822 0.857872 0.581463 Na\n0.157798 0.976565 0.927664 Na\n0.046292 0.558025 0.700512 Na\n0.129936 0.622006 0.469821 Na\n0.161117 0.355691 0.997920 Na\n0.427236 0.916046 0.811063 Na\n0.156698 0.291400 0.802127 Na\n0.490153 0.692899 0.937116 Na\n0.263236 0.373503 0.204629 Na\n0.551304 0.793596 0.313185 Na\n0.241282 0.022383 0.304635 Na\n0.643661 0.803251 0.501002 Na\n0.344309 0.182609 0.493804 Na\n0.765722 0.963788 0.700442 Na\n0.428224 0.206812 0.693410 Na\n0.739845 0.623942 0.796725 Na\n0.508649 0.309561 0.062942 Na\n0.840650 0.712978 0.199329 Na\n0.571582 0.081649 0.186457 Na\n0.838126 0.644242 0.001611 Na\n0.723877 0.213962 0.558700 Na\n0.952970 0.446804 0.290793 Na\n0.843377 0.023261 0.072603 Na\n0.969861 0.149405 0.418609 Na\n0.201321 0.705560 0.091749 Ga\n0.366281 0.528667 0.597975 Ga\n0.645631 0.473173 0.405660 Ga\n0.797940 0.294289 0.906986 Ga\n0.180527 0.990367 0.120497 P\n0.096022 0.597534 0.892432 P\n0.383220 0.838236 0.626068 P\n0.086567 0.236414 0.617601 P\n0.333346 0.459164 0.396093 P\n0.494303 0.694300 0.119337 P\n0.503734 0.304759 0.880727 P\n0.672807 0.535552 0.604179 P\n0.916393 0.769804 0.384915 P\n0.633391 0.173364 0.374605 P\n0.902173 0.401781 0.104367 P\n0.819417 0.008788 0.880718 P\n",
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{
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"structure_string": "Pm1 Sm1 In2\n1.0\n0.000000 3.853766 3.853766\n3.853766 0.000000 3.853766\n3.853766 3.853766 0.000000\nPm Sm In\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n",
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{
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"structure_string": "Br1\n1.0\n-1.437199 1.437199 4.380070\n1.437199 -1.437199 4.380070\n1.437199 1.437199 -4.380070\nBr\n1\ndirect\n0.000000 0.000000 0.000000 Br\n",
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{
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"structure_string": "Cs2 Mg12 B2\n1.0\n3.239562 0.000000 0.000000\n0.000000 8.735635 0.000000\n0.000000 0.000000 14.762879\nCs Mg B\n2 12 2\ndirect\n0.000000 0.000000 0.164377 Cs\n0.000000 0.500000 0.664377 Cs\n0.000000 0.801195 0.366670 Mg\n0.000000 0.198805 0.366670 Mg\n0.000000 0.000000 0.711953 Mg\n0.500000 0.835619 0.538226 Mg\n0.500000 0.164381 0.538226 Mg\n0.500000 0.000000 0.912962 Mg\n0.000000 0.301195 0.866670 Mg\n0.000000 0.698805 0.866670 Mg\n0.000000 0.500000 0.211953 Mg\n0.500000 0.335619 0.038226 Mg\n0.500000 0.664381 0.038226 Mg\n0.500000 0.500000 0.412962 Mg\n0.500000 0.000000 0.400915 B\n0.500000 0.500000 0.900915 B\n",
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{
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{
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"structure_string": "Nd4 H20 Se8 O32\n1.0\n6.858705 0.000000 0.000000\n0.000000 7.187691 0.000000\n0.000000 0.000000 16.430426\nNd H Se O\n4 20 8 32\ndirect\n0.372387 0.619105 0.785332 Nd\n0.872387 0.880895 0.214668 Nd\n0.627613 0.119105 0.714668 Nd\n0.127613 0.380895 0.285332 Nd\n0.058463 0.243457 0.604619 H\n0.558463 0.256543 0.395381 H\n0.941537 0.743457 0.895381 H\n0.441537 0.756543 0.104619 H\n0.176866 0.416693 0.575098 H\n0.676866 0.083307 0.424902 H\n0.823134 0.916693 0.924902 H\n0.323134 0.583307 0.075098 H\n0.400966 0.771195 0.963060 H\n0.900966 0.728805 0.036940 H\n0.599034 0.271195 0.536940 H\n0.099034 0.228805 0.463060 H\n0.482024 0.929684 0.900958 H\n0.982024 0.570316 0.099042 H\n0.517976 0.429684 0.599042 H\n0.017976 0.070316 0.400958 H\n0.702482 0.175912 0.047189 H\n0.202482 0.324088 0.952811 H\n0.297518 0.675912 0.452811 H\n0.797518 0.824088 0.547189 H\n0.631955 0.318641 0.924296 Se\n0.131955 0.181359 0.075704 Se\n0.368045 0.818641 0.575704 Se\n0.868045 0.681359 0.424296 Se\n0.841240 0.621010 0.728700 Se\n0.341240 0.878990 0.271300 Se\n0.158760 0.121010 0.771300 Se\n0.658760 0.378990 0.228700 Se\n0.091636 0.316724 0.555834 O\n0.591636 0.183276 0.444166 O\n0.908364 0.816724 0.944166 O\n0.408364 0.683276 0.055834 O\n0.399041 0.817245 0.905215 O\n0.899041 0.682755 0.094785 O\n0.600959 0.317245 0.594785 O\n0.100959 0.182755 0.405215 O\n0.575065 0.215672 0.021362 O\n0.075065 0.284328 0.978638 O\n0.424935 0.715672 0.478638 O\n0.924935 0.784328 0.521362 O\n0.639880 0.117822 0.866495 O\n0.139880 0.382178 0.133505 O\n0.360120 0.617822 0.633505 O\n0.860120 0.882178 0.366495 O\n0.404516 0.406347 0.905349 O\n0.904516 0.093653 0.094651 O\n0.595484 0.906347 0.594651 O\n0.095484 0.593653 0.405349 O\n0.687588 0.443307 0.762808 O\n0.187588 0.056693 0.237192 O\n0.312412 0.943307 0.737192 O\n0.812412 0.556693 0.262808 O\n0.023701 0.622979 0.800202 O\n0.523701 0.877021 0.199798 O\n0.976299 0.122979 0.699798 O\n0.476299 0.377021 0.300202 O\n0.689705 0.797470 0.762758 O\n0.189705 0.702530 0.237242 O\n0.310295 0.297470 0.737242 O\n0.810295 0.202530 0.262758 O\n",
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"formula_full": "Nd4 H20 Se8 O32",
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{
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"nelements": 4,
"elements": [
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"Ni",
"B",
"C"
],
"chemical_system": "B-C-Lu-Ni",
"density": 9.22360692471969,
"density_atomic": 0.08662726831193,
"volume": 92.34967413717082,
"volume_molar": 6.951784209927178,
"formula_full": "Lu2 Ni2 B2 C2",
"formula_reduced": "LuNiBC",
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"updated_at": "2021-11-28T01:35:25.711000Z",
"spacegroup": 129
},
{
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"created_at": "2022-09-04T14:41:51.522195Z",
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"elements": [
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"formula_full": "Nb2 Se2 N2",
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},
{
"id": "mp-1191333",
"created_at": "2022-09-04T14:41:52.620369Z",
"structure_string": "Zn4 Mo2 Se2 O14\n1.0\n8.490058 0.000000 0.000000\n0.000000 5.250002 0.000000\n0.000000 1.071830 7.189348\nZn Mo Se O\n4 2 2 14\ndirect\n0.456643 0.937242 0.508505 Zn\n0.956643 0.062758 0.491495 Zn\n0.636378 0.534449 0.226415 Zn\n0.136378 0.465551 0.773585 Zn\n0.468663 0.074238 0.985041 Mo\n0.968663 0.925762 0.014959 Mo\n0.759001 0.542443 0.617834 Se\n0.259001 0.457557 0.382166 Se\n0.938779 0.704550 0.623727 O\n0.438779 0.295450 0.376273 O\n0.661650 0.764153 0.454305 O\n0.161650 0.235847 0.545695 O\n0.450555 0.801294 0.170354 O\n0.950555 0.198706 0.829646 O\n0.792189 0.337337 0.451957 O\n0.292189 0.662663 0.548043 O\n0.622126 0.282582 0.045706 O\n0.122126 0.717418 0.954294 O\n0.288220 0.250501 0.953823 O\n0.788220 0.749499 0.046177 O\n0.518535 0.973199 0.767428 O\n0.018535 0.026801 0.232572 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Mo-O-Se-Zn",
"density": 4.3291066425469875,
"density_atomic": 0.068653557849959,
"volume": 320.449524962429,
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"formula_full": "Zn4 Mo2 Se2 O14",
"formula_reduced": "Zn2MoSeO7",
"formula_anonymous": "ABC2D7",
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"updated_at": "2021-11-28T01:35:32.311000Z",
"spacegroup": 4
}
]
}