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{
"id": "mp-1223342",
"created_at": "2022-09-04T14:47:02.800949Z",
"structure_string": "La4 Mn2 Cr2 O12\n1.0\n-0.000954 -0.029568 -5.627756\n-0.000227 -7.713747 -0.042946\n-5.732848 -0.000162 -0.000967\nLa Mn Cr O\n4 2 2 12\ndirect\n0.490791 0.749732 0.543429 La\n0.009169 0.750229 0.043272 La\n0.509154 0.250270 0.456718 La\n0.990836 0.249706 0.956586 La\n0.999975 0.500109 0.499987 Mn\n0.500048 0.000021 0.000214 Mn\n0.500130 0.500144 0.000125 Cr\n0.999962 0.999908 0.499685 Cr\n0.711806 0.042041 0.700623 O\n0.788080 0.457908 0.200637 O\n0.288180 0.957877 0.299279 O\n0.211942 0.542069 0.799420 O\n0.297393 0.540793 0.289853 O\n0.202498 0.959200 0.789665 O\n0.702607 0.459244 0.710236 O\n0.797478 0.040765 0.210218 O\n0.922477 0.743458 0.479638 O\n0.577498 0.756531 0.979713 O\n0.077468 0.256508 0.520310 O\n0.422510 0.243486 0.020392 O\n",
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{
"id": "mp-780053",
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"structure_string": "Na16 Ge16 O40\n1.0\n24.776242 0.000000 0.000000\n0.000000 5.035156 0.000000\n0.000000 0.036175 8.539117\nNa Ge O\n16 16 40\ndirect\n0.739063 0.775837 0.524024 Na\n0.760937 0.775837 0.024024 Na\n0.279494 0.759239 0.723619 Na\n0.220506 0.759239 0.223619 Na\n0.526127 0.742765 0.899050 Na\n0.973873 0.742765 0.399050 Na\n0.013497 0.719581 0.852211 Na\n0.486503 0.719581 0.352211 Na\n0.513497 0.280419 0.647789 Na\n0.986503 0.280419 0.147789 Na\n0.026127 0.257235 0.600950 Na\n0.473873 0.257235 0.100950 Na\n0.779494 0.240761 0.776381 Na\n0.720506 0.240761 0.276381 Na\n0.239063 0.224163 0.975976 Na\n0.260937 0.224163 0.475976 Na\n0.589603 0.818839 0.541112 Ge\n0.910397 0.818839 0.041112 Ge\n0.110425 0.796734 0.520424 Ge\n0.389575 0.796734 0.020424 Ge\n0.863068 0.701312 0.698275 Ge\n0.636932 0.701312 0.198275 Ge\n0.161322 0.682714 0.860098 Ge\n0.338678 0.682714 0.360098 Ge\n0.661322 0.317286 0.639902 Ge\n0.838678 0.317286 0.139902 Ge\n0.363068 0.298688 0.801725 Ge\n0.136932 0.298688 0.301725 Ge\n0.610425 0.203266 0.979576 Ge\n0.889575 0.203266 0.479576 Ge\n0.089603 0.181161 0.958888 Ge\n0.410397 0.181161 0.458888 Ge\n0.887836 0.850120 0.520638 O\n0.612164 0.850120 0.020638 O\n0.102049 0.829786 0.940622 O\n0.397951 0.829786 0.440622 O\n0.797742 0.773950 0.754280 O\n0.702258 0.773950 0.254280 O\n0.916815 0.756216 0.834915 O\n0.528491 0.748158 0.626350 O\n0.583185 0.756216 0.334915 O\n0.971509 0.748158 0.126350 O\n0.222553 0.752347 0.946333 O\n0.277447 0.752347 0.446333 O\n0.165535 0.743125 0.653882 O\n0.334465 0.743125 0.153882 O\n0.045499 0.725116 0.580981 O\n0.454501 0.725116 0.080981 O\n0.650003 0.669935 0.616175 O\n0.849997 0.669935 0.116175 O\n0.366046 0.650399 0.841925 O\n0.133954 0.650399 0.341925 O\n0.866046 0.349601 0.658075 O\n0.633954 0.349601 0.158075 O\n0.150003 0.330065 0.883825 O\n0.349997 0.330065 0.383825 O\n0.545499 0.274884 0.919019 O\n0.954501 0.274884 0.419019 O\n0.665535 0.256875 0.846118 O\n0.834465 0.256875 0.346118 O\n0.722553 0.247653 0.553667 O\n0.777447 0.247653 0.053667 O\n0.028491 0.251842 0.873650 O\n0.416815 0.243784 0.665085 O\n0.471509 0.251842 0.373650 O\n0.083185 0.243784 0.165085 O\n0.297742 0.226050 0.745720 O\n0.202258 0.226050 0.245720 O\n0.602049 0.170214 0.559378 O\n0.897951 0.170214 0.059378 O\n0.387836 0.149880 0.979362 O\n0.112164 0.149880 0.479362 O\n",
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"formula_full": "Na16 Ge16 O40",
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},
{
"id": "mp-570606",
"created_at": "2022-09-04T14:47:04.822069Z",
"structure_string": "Pr8 Ge6\n1.0\n-4.627786 4.627786 4.627786\n4.627786 -4.627786 4.627786\n4.627786 4.627786 -4.627786\nPr Ge\n8 6\ndirect\n0.133464 0.500000 0.000000 Pr\n0.633464 0.500000 0.000000 Pr\n0.500000 0.000000 0.633464 Pr\n0.366536 0.366536 0.366536 Pr\n0.500000 0.000000 0.133464 Pr\n0.000000 0.633464 0.500000 Pr\n0.866536 0.866536 0.866536 Pr\n0.000000 0.133464 0.500000 Pr\n0.375000 0.625000 0.750000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.750000 0.375000 Ge\n0.125000 0.875000 0.250000 Ge\n0.250000 0.125000 0.875000 Ge\n0.750000 0.375000 0.625000 Ge\n",
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"density": 6.547211927450744,
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"volume": 396.4421247411755,
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"formula_full": "Pr8 Ge6",
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"spacegroup": 220
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{
"id": "mp-1227489",
"created_at": "2022-09-04T14:47:01.295784Z",
"structure_string": "Ca2 Al24 O38\n1.0\n2.805546 -4.859348 0.000000\n2.805546 4.859348 0.000000\n0.000000 0.000000 22.067731\nCa Al O\n2 24 38\ndirect\n0.333333 0.666667 0.749131 Ca\n0.666667 0.333333 0.249131 Ca\n0.666667 0.333333 0.690852 Al\n0.333333 0.666667 0.308940 Al\n0.333333 0.666667 0.190852 Al\n0.666667 0.333333 0.808940 Al\n0.666667 0.333333 0.528423 Al\n0.333333 0.666667 0.472060 Al\n0.333333 0.666667 0.028423 Al\n0.666667 0.333333 0.972060 Al\n0.000000 0.000000 0.500335 Al\n0.000000 0.000000 0.000335 Al\n0.830907 0.661813 0.391081 Al\n0.830907 0.169093 0.391081 Al\n0.338187 0.169093 0.391081 Al\n0.167840 0.335680 0.609704 Al\n0.167840 0.832160 0.609704 Al\n0.664320 0.832160 0.609704 Al\n0.169093 0.338187 0.891081 Al\n0.169093 0.830907 0.891081 Al\n0.661813 0.830907 0.891081 Al\n0.832160 0.664320 0.109704 Al\n0.832160 0.167840 0.109704 Al\n0.335680 0.167840 0.109704 Al\n0.000000 0.000000 0.756821 Al\n0.000000 0.000000 0.256821 Al\n0.496789 0.993577 0.649421 O\n0.496789 0.503211 0.649421 O\n0.006423 0.503211 0.649421 O\n0.503467 0.006935 0.350841 O\n0.503467 0.496533 0.350841 O\n0.993065 0.496533 0.350841 O\n0.503211 0.006423 0.149421 O\n0.503211 0.496789 0.149421 O\n0.993577 0.496789 0.149421 O\n0.496533 0.993065 0.850841 O\n0.496533 0.503467 0.850841 O\n0.006935 0.503467 0.850841 O\n0.000000 0.000000 0.648642 O\n0.000000 0.000000 0.349655 O\n0.000000 0.000000 0.148642 O\n0.000000 0.000000 0.849655 O\n0.844614 0.689227 0.551850 O\n0.844614 0.155386 0.551850 O\n0.310773 0.155386 0.551850 O\n0.154771 0.309541 0.447498 O\n0.154771 0.845229 0.447498 O\n0.690459 0.845229 0.447498 O\n0.155386 0.310773 0.051850 O\n0.155386 0.844614 0.051850 O\n0.689227 0.844614 0.051850 O\n0.845229 0.690459 0.947498 O\n0.845229 0.154771 0.947498 O\n0.309541 0.154771 0.947498 O\n0.333333 0.666667 0.554559 O\n0.666667 0.333333 0.445453 O\n0.666667 0.333333 0.054559 O\n0.333333 0.666667 0.945453 O\n0.818676 0.637352 0.750552 O\n0.818676 0.181324 0.750552 O\n0.362648 0.181324 0.750552 O\n0.181324 0.362648 0.250552 O\n0.181324 0.818676 0.250552 O\n0.637352 0.818676 0.250552 O\n",
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"formula_full": "Ca2 Al24 O38",
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{
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"structure_string": "Y1 V1 Fe11 H1\n1.0\n0.000000 0.000000 4.716609\n-4.225762 4.233396 2.358304\n-4.225762 -4.233396 -2.358304\nY V Fe H\n1 1 11 1\ndirect\n0.005342 0.994658 0.005342 Y\n0.630814 0.369186 0.630814 V\n0.727552 0.772448 0.227552 Fe\n0.271852 0.228148 0.771852 Fe\n0.499172 0.775837 0.774181 Fe\n0.499172 0.225819 0.224163 Fe\n0.500908 0.999433 0.501127 Fe\n0.000786 0.999433 0.501127 Fe\n0.500908 0.498873 0.000567 Fe\n0.000786 0.498873 0.000567 Fe\n0.363831 0.636169 0.363831 Fe\n0.999100 0.360068 0.358268 Fe\n0.999100 0.641732 0.639932 Fe\n0.500676 0.999324 0.000676 H\n",
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{
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"structure_string": "Li1 Mg14 Fe1 O16\n1.0\n8.515785 0.000000 0.000000\n0.000000 8.515785 0.000000\n0.000000 0.000000 4.248862\nLi Mg Fe O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.255181 0.500000 Mg\n0.000000 0.744819 0.500000 Mg\n0.500000 0.257645 0.500000 Mg\n0.500000 0.742355 0.500000 Mg\n0.255181 0.000000 0.500000 Mg\n0.257645 0.500000 0.500000 Mg\n0.744819 0.000000 0.500000 Mg\n0.742355 0.500000 0.500000 Mg\n0.257330 0.257330 0.000000 Mg\n0.257330 0.742670 0.000000 Mg\n0.742670 0.257330 0.000000 Mg\n0.742670 0.742670 0.000000 Mg\n0.000000 0.000000 0.000000 Fe\n0.240400 0.000000 0.000000 O\n0.239989 0.500000 0.000000 O\n0.759600 0.000000 0.000000 O\n0.760011 0.500000 0.000000 O\n0.247987 0.247987 0.500000 O\n0.247987 0.752013 0.500000 O\n0.752013 0.247987 0.500000 O\n0.752013 0.752013 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.240400 0.000000 O\n0.000000 0.759600 0.000000 O\n0.500000 0.239989 0.000000 O\n0.500000 0.760011 0.000000 O\n",
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"spacegroup": 123
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{
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"structure_string": "Ba2 La2 Si4\n1.0\n2.316568 -7.479822 0.000000\n2.316568 7.479822 0.000000\n0.000000 0.000000 6.780412\nBa La Si\n2 2 4\ndirect\n0.277293 0.722707 0.750000 Ba\n0.722707 0.277293 0.250000 Ba\n0.548613 0.451387 0.750000 La\n0.451387 0.548613 0.250000 La\n0.924017 0.075983 0.932424 Si\n0.075983 0.924017 0.067576 Si\n0.924017 0.075983 0.567576 Si\n0.075983 0.924017 0.432424 Si\n",
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{
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"structure_string": "Ba4 Lu8 Cu4 O20\n1.0\n5.620166 0.000000 0.000000\n0.000000 7.093108 0.000000\n0.000000 0.000000 12.056557\nBa Lu Cu O\n4 8 4 20\ndirect\n0.250000 0.929411 0.903675 Ba\n0.750000 0.070589 0.096325 Ba\n0.750000 0.429411 0.596325 Ba\n0.250000 0.570589 0.403675 Ba\n0.250000 0.114905 0.286866 Lu\n0.750000 0.885095 0.713134 Lu\n0.750000 0.614905 0.213134 Lu\n0.250000 0.385095 0.786866 Lu\n0.250000 0.398071 0.073827 Lu\n0.750000 0.601929 0.926173 Lu\n0.750000 0.898071 0.426173 Lu\n0.250000 0.101929 0.573827 Lu\n0.250000 0.717288 0.660603 Cu\n0.750000 0.282712 0.339397 Cu\n0.750000 0.217288 0.839397 Cu\n0.250000 0.782712 0.160603 Cu\n0.997743 0.158421 0.431900 O\n0.497743 0.841579 0.568100 O\n0.002257 0.658421 0.068100 O\n0.502257 0.341579 0.931900 O\n0.002257 0.841579 0.568100 O\n0.502257 0.158421 0.431900 O\n0.997743 0.341579 0.931900 O\n0.497743 0.658421 0.068100 O\n0.501323 0.360435 0.228033 O\n0.001323 0.639565 0.771967 O\n0.498677 0.860435 0.271967 O\n0.998677 0.139565 0.728033 O\n0.498677 0.639565 0.771967 O\n0.998677 0.360435 0.228033 O\n0.501323 0.139565 0.728033 O\n0.001323 0.860435 0.271967 O\n0.250000 0.090105 0.101853 O\n0.750000 0.909895 0.898147 O\n0.750000 0.590105 0.398147 O\n0.250000 0.409895 0.601853 O\n",
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{
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"structure_string": "Na8 C8 S8 O24 F24\n1.0\n10.220978 0.000000 0.000000\n-3.904337 10.319614 0.000000\n-2.942896 -3.475944 10.375170\nNa C S O F\n8 8 8 24 24\ndirect\n0.268034 0.838190 0.538064 Na\n0.345490 0.367361 0.528714 Na\n0.255232 0.005486 0.321198 Na\n0.745647 0.999339 0.686785 Na\n0.652631 0.627559 0.473524 Na\n0.927171 0.961858 0.474154 Na\n0.731550 0.167532 0.465280 Na\n0.000693 0.499602 0.501031 Na\n0.055003 0.849997 0.852701 C\n0.105606 0.366838 0.860858 C\n0.516951 0.728560 0.841677 C\n0.486183 0.816952 0.182684 C\n0.513847 0.183104 0.816869 C\n0.482824 0.271310 0.157917 C\n0.894036 0.631629 0.138027 C\n0.944971 0.151179 0.146641 C\n0.055999 0.287109 0.683526 S\n0.023446 0.201975 0.327151 S\n0.444439 0.696350 0.663240 S\n0.492962 0.817151 0.349752 S\n0.508820 0.182870 0.650107 S\n0.554975 0.303469 0.336191 S\n0.976448 0.798968 0.671816 S\n0.946086 0.711925 0.315730 S\n0.097803 0.879850 0.635486 O\n0.035086 0.858227 0.339042 O\n0.036116 0.646887 0.374926 O\n0.072979 0.349506 0.373501 O\n0.281113 0.638300 0.621522 O\n0.196177 0.318800 0.661669 O\n0.375731 0.858811 0.364670 O\n0.147474 0.161478 0.353661 O\n0.508910 0.833012 0.650754 O\n0.504365 0.604180 0.612943 O\n0.465415 0.678656 0.349588 O\n0.357963 0.079860 0.565557 O\n0.646407 0.919906 0.433000 O\n0.537081 0.321685 0.650712 O\n0.493734 0.394480 0.386337 O\n0.491648 0.166604 0.348531 O\n0.849871 0.837721 0.643777 O\n0.628627 0.143014 0.637735 O\n0.807822 0.686359 0.341242 O\n0.718382 0.362963 0.378443 O\n0.927619 0.651586 0.626794 O\n0.963661 0.350437 0.623908 O\n0.966935 0.140374 0.659531 O\n0.898312 0.121652 0.360839 O\n0.085196 0.982674 0.905271 F\n0.182903 0.834402 0.892426 F\n0.020362 0.671639 0.108980 F\n0.168494 0.504080 0.892857 F\n0.201548 0.327734 0.931799 F\n0.044767 0.228010 0.102796 F\n0.462430 0.807027 0.901334 F\n0.478633 0.610593 0.869670 F\n0.350576 0.725434 0.096473 F\n0.407678 0.216290 0.844151 F\n0.508896 0.942175 0.170289 F\n0.668635 0.796809 0.887567 F\n0.331289 0.203278 0.112012 F\n0.490955 0.057610 0.829393 F\n0.592836 0.783894 0.155589 F\n0.649685 0.274296 0.903561 F\n0.521561 0.389546 0.130242 F\n0.537563 0.192957 0.098503 F\n0.955095 0.772282 0.895962 F\n0.798416 0.672059 0.068647 F\n0.830803 0.494622 0.105805 F\n0.978994 0.326975 0.889698 F\n0.816891 0.166285 0.106041 F\n0.914918 0.018124 0.094947 F\n",
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"elements": [
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"formula_full": "Na8 C8 S8 O24 F24",
"formula_reduced": "NaCS(OF)3",
"formula_anonymous": "ABCD3E3",
"energy": -423.60038349,
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"updated_at": "2021-11-28T01:37:55.463000Z",
"spacegroup": 1
},
{
"id": "mp-561328",
"created_at": "2022-09-04T14:47:08.623753Z",
"structure_string": "Sb4 Se4 Br12 F24\n1.0\n8.524943 0.000000 0.000000\n0.000000 9.724287 0.000000\n0.000000 0.000000 12.857966\nSb Se Br F\n4 4 12 24\ndirect\n0.812553 0.459962 0.183411 Sb\n0.687447 0.540038 0.683411 Sb\n0.187447 0.959962 0.316589 Sb\n0.312553 0.040038 0.816589 Sb\n0.364319 0.466169 0.970930 Se\n0.135681 0.533831 0.470930 Se\n0.864319 0.033831 0.029070 Se\n0.635681 0.966169 0.529070 Se\n0.859652 0.988910 0.630463 Br\n0.860515 0.825089 0.942319 Br\n0.359652 0.511090 0.369537 Br\n0.209369 0.684022 0.602073 Br\n0.140348 0.488910 0.869537 Br\n0.290631 0.315978 0.102073 Br\n0.790631 0.184022 0.897927 Br\n0.640348 0.011090 0.130463 Br\n0.360515 0.674911 0.057681 Br\n0.139485 0.325089 0.557681 Br\n0.709369 0.815978 0.397927 Br\n0.639485 0.174911 0.442319 Br\n0.261212 0.139499 0.277168 F\n0.053977 0.952042 0.195834 F\n0.675884 0.459415 0.063716 F\n0.824116 0.540585 0.563716 F\n0.386232 0.220712 0.855347 F\n0.613768 0.720712 0.644653 F\n0.854889 0.619967 0.764014 F\n0.446023 0.047958 0.695834 F\n0.113768 0.779288 0.355347 F\n0.738788 0.639499 0.222832 F\n0.354889 0.880033 0.235986 F\n0.175884 0.040585 0.936284 F\n0.976008 0.542267 0.103314 F\n0.238788 0.860501 0.777168 F\n0.645111 0.380033 0.264014 F\n0.946023 0.452042 0.304166 F\n0.476008 0.957733 0.896686 F\n0.145111 0.119967 0.735986 F\n0.553977 0.547958 0.804166 F\n0.523992 0.457733 0.603314 F\n0.023992 0.042267 0.396686 F\n0.886232 0.279288 0.144653 F\n0.324116 0.959415 0.436284 F\n0.761212 0.360501 0.722832 F\n",
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"elements": [
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"Br",
"F"
],
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"density": 3.4548432474391957,
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"formula_full": "Sb4 Se4 Br12 F24",
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"updated_at": "2021-11-28T01:37:55.462000Z",
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},
{
"id": "mp-1016593",
"created_at": "2022-09-04T14:47:03.569184Z",
"structure_string": "Mg12 Nb2 Bi2\n1.0\n5.125961 0.000000 0.000000\n0.000000 6.414319 0.000000\n0.000000 0.000000 10.820232\nMg Nb Bi\n12 2 2\ndirect\n0.000000 0.241631 0.080522 Mg\n0.000000 0.758369 0.080522 Mg\n0.000000 0.500000 0.834795 Mg\n0.500000 0.243714 0.915153 Mg\n0.500000 0.756286 0.915153 Mg\n0.500000 0.500000 0.666386 Mg\n0.000000 0.741631 0.580522 Mg\n0.000000 0.258369 0.580522 Mg\n0.000000 0.000000 0.334795 Mg\n0.500000 0.743714 0.415153 Mg\n0.500000 0.256286 0.415153 Mg\n0.500000 0.000000 0.166386 Mg\n0.000000 0.500000 0.336480 Nb\n0.000000 0.000000 0.836480 Nb\n0.500000 0.500000 0.170990 Bi\n0.500000 0.000000 0.670990 Bi\n",
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"elements": [
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"Nb",
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],
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"density": 4.1794587166809904,
"density_atomic": 0.0449735901364427,
"volume": 355.7643486201247,
"volume_molar": 13.390393654875641,
"formula_full": "Mg12 Nb2 Bi2",
"formula_reduced": "Mg6NbBi",
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},
{
"id": "mp-19455",
"created_at": "2022-09-04T14:47:15.879395Z",
"structure_string": "Mn2 Mo2 O8\n1.0\n4.863986 -0.006717 0.000000\n-0.078746 5.057124 0.000000\n0.000000 0.000000 5.854009\nMn Mo O\n2 2 8\ndirect\n0.000000 0.750000 0.817208 Mn\n0.000000 0.250000 0.182779 Mn\n0.500000 0.750000 0.319164 Mo\n0.500000 0.250000 0.680839 Mo\n0.711949 0.442522 0.395637 O\n0.288051 0.057478 0.395637 O\n0.288048 0.557479 0.604369 O\n0.711951 0.942521 0.604369 O\n0.752637 0.395462 0.873716 O\n0.247363 0.104538 0.873716 O\n0.247364 0.604543 0.126283 O\n0.752636 0.895457 0.126283 O\n",
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],
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"density": 4.955943205370037,
"density_atomic": 0.08333765585658033,
"volume": 143.9925310672448,
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"formula_full": "Mn2 Mo2 O8",
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"spacegroup": 13
}
]
}