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{
"id": "mp-759500",
"created_at": "2022-09-04T14:45:16.080475Z",
"structure_string": "Li3 Co3 F9\n1.0\n5.122758 -0.006929 -0.010849\n-2.567293 4.429483 -0.029264\n-0.015683 0.110036 7.567979\nLi Co F\n3 3 9\ndirect\n0.003575 0.005145 0.345424 Li\n0.336992 0.671211 0.262946 Li\n0.997705 0.993649 0.657776 Li\n0.329858 0.664084 0.677513 Co\n0.667065 0.336407 0.344657 Co\n0.996492 0.000232 0.995299 Co\n0.035512 0.718328 0.817982 F\n0.277971 0.307347 0.815581 F\n0.681492 0.956326 0.815991 F\n0.318993 0.305776 0.190004 F\n0.660380 0.678808 0.488681 F\n0.322100 0.982535 0.489526 F\n0.988694 0.690871 0.190166 F\n0.703138 0.021850 0.190434 F\n0.017531 0.340294 0.490420 F\n",
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{
"id": "mp-1194412",
"created_at": "2022-09-04T14:44:26.541507Z",
"structure_string": "Pb6 Se4 Br4 O12\n1.0\n2.866658 6.825837 0.000000\n-2.866658 6.825837 0.000000\n0.000000 0.834744 13.628328\nPb Se Br O\n6 4 4 12\ndirect\n0.554168 0.445832 0.250000 Pb\n0.445832 0.554168 0.750000 Pb\n0.806483 0.781470 0.353203 Pb\n0.218530 0.193517 0.146797 Pb\n0.193517 0.218530 0.646797 Pb\n0.781470 0.806483 0.853203 Pb\n0.108857 0.103832 0.381636 Se\n0.896168 0.891143 0.118364 Se\n0.891143 0.896168 0.618364 Se\n0.103832 0.108857 0.881636 Se\n0.348398 0.367440 0.443214 Br\n0.632560 0.651602 0.056786 Br\n0.651602 0.632560 0.556786 Br\n0.367440 0.348398 0.943214 Br\n0.932634 0.380328 0.304957 O\n0.619672 0.067366 0.195043 O\n0.067366 0.619672 0.695043 O\n0.380328 0.932634 0.804957 O\n0.376966 0.904609 0.303236 O\n0.095391 0.623034 0.196764 O\n0.623034 0.095391 0.696764 O\n0.904609 0.376966 0.803236 O\n0.942928 0.028940 0.365037 O\n0.971060 0.057072 0.134963 O\n0.057072 0.971060 0.634963 O\n0.028940 0.942928 0.865037 O\n",
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"formula_full": "Pb6 Se4 Br4 O12",
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"spacegroup": 15
},
{
"id": "mp-1189886",
"created_at": "2022-09-04T14:45:06.577674Z",
"structure_string": "H8 C4 N2 O4\n1.0\n5.315982 4.080922 0.000000\n-5.315982 4.080922 0.000000\n0.000000 1.320138 4.107010\nH C N O\n8 4 2 4\ndirect\n0.865468 0.322538 0.345458 H\n0.322538 0.865468 0.345458 H\n0.134532 0.677462 0.654542 H\n0.677462 0.134532 0.654542 H\n0.720458 0.401288 0.633116 H\n0.401288 0.720458 0.633116 H\n0.279542 0.598712 0.366884 H\n0.598712 0.279542 0.366884 H\n0.780988 0.780988 0.853309 C\n0.219012 0.219012 0.146691 C\n0.934939 0.934939 0.959161 C\n0.065061 0.065061 0.040839 C\n0.714793 0.285207 0.500000 N\n0.285207 0.714793 0.500000 N\n0.615107 0.829736 0.811725 O\n0.829736 0.615107 0.811725 O\n0.384893 0.170264 0.188275 O\n0.170264 0.384893 0.188275 O\n",
"nsites": 18,
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"formula_full": "H8 C4 N2 O4",
"formula_reduced": "H4C2NO2",
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"energy": -114.00179416,
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{
"id": "mp-1211549",
"created_at": "2022-09-04T14:46:07.053176Z",
"structure_string": "La12 Sb4 O28\n1.0\n7.718018 0.000000 0.000000\n0.000000 7.809517 0.000000\n0.000000 0.000000 11.211086\nLa Sb O\n12 4 28\ndirect\n0.765994 0.497690 0.250000 La\n0.234006 0.502310 0.750000 La\n0.265994 0.002310 0.750000 La\n0.734006 0.997690 0.250000 La\n0.455159 0.252650 0.021762 La\n0.544841 0.747350 0.978238 La\n0.955159 0.247350 0.978238 La\n0.544841 0.747350 0.521762 La\n0.044841 0.752650 0.021762 La\n0.455159 0.252650 0.478238 La\n0.044841 0.752650 0.478238 La\n0.955159 0.247350 0.521762 La\n0.251850 0.002375 0.250000 Sb\n0.748150 0.997625 0.750000 Sb\n0.751850 0.497625 0.750000 Sb\n0.248150 0.502375 0.250000 Sb\n0.329238 0.253046 0.250000 O\n0.670762 0.746954 0.750000 O\n0.829238 0.246954 0.750000 O\n0.170762 0.753046 0.250000 O\n0.073896 0.037282 0.121913 O\n0.926104 0.962718 0.878087 O\n0.573896 0.462718 0.878087 O\n0.926104 0.962718 0.621913 O\n0.426104 0.537282 0.121913 O\n0.073896 0.037282 0.378087 O\n0.426104 0.537282 0.378087 O\n0.573896 0.462718 0.621913 O\n0.226496 0.250244 0.619114 O\n0.773504 0.749756 0.380886 O\n0.726496 0.249756 0.380886 O\n0.773504 0.749756 0.119114 O\n0.273504 0.750244 0.619114 O\n0.226496 0.250244 0.880886 O\n0.273504 0.750244 0.880886 O\n0.726496 0.249756 0.119114 O\n0.059691 0.468030 0.126675 O\n0.940309 0.531970 0.873325 O\n0.559691 0.031970 0.873325 O\n0.940309 0.531970 0.626675 O\n0.440309 0.968030 0.126675 O\n0.059691 0.468030 0.373325 O\n0.440309 0.968030 0.373325 O\n0.559691 0.031970 0.626675 O\n",
"nsites": 44,
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"elements": [
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"Sb",
"O"
],
"chemical_system": "La-O-Sb",
"density": 6.393816823824024,
"density_atomic": 0.0651140982825904,
"volume": 675.7369165897564,
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"formula_full": "La12 Sb4 O28",
"formula_reduced": "La3SbO7",
"formula_anonymous": "AB3C7",
"energy": -362.62771022,
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{
"id": "mp-690698",
"created_at": "2022-09-04T14:40:40.460234Z",
"structure_string": "Ag2 Sb2 H4 C4 N4 F12\n1.0\n5.320154 0.000000 0.000000\n0.000000 7.010653 0.000000\n0.000000 0.000000 12.526935\nAg Sb H C N F\n2 2 4 4 4 12\ndirect\n0.000000 0.000000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.522269 0.000000 0.220720 H\n0.477731 0.000000 0.779280 H\n0.022269 0.500000 0.279280 H\n0.977731 0.500000 0.720720 H\n0.645741 0.000000 0.289418 C\n0.354259 0.000000 0.710582 C\n0.145741 0.500000 0.210582 C\n0.854259 0.500000 0.789418 C\n0.785976 0.000000 0.359858 N\n0.214024 0.000000 0.640142 N\n0.285976 0.500000 0.140142 N\n0.714024 0.500000 0.859858 N\n0.724020 0.500000 0.378896 F\n0.275980 0.500000 0.621104 F\n0.224020 0.000000 0.121104 F\n0.775980 0.000000 0.878896 F\n0.700525 0.692444 0.569238 F\n0.299475 0.692444 0.430762 F\n0.200525 0.807556 0.930762 F\n0.799475 0.807556 0.069238 F\n0.299475 0.307556 0.430762 F\n0.700525 0.307556 0.569238 F\n0.799475 0.192444 0.069238 F\n0.200525 0.192444 0.930762 F\n",
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"formula_full": "Ag2 Sb2 H4 C4 N4 F12",
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{
"id": "mp-655656",
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"structure_string": "Ti4 O8\n1.0\n3.135762 -5.769836 0.000000\n3.135762 5.769836 0.000000\n0.000000 0.000000 10.463535\nTi O\n4 8\ndirect\n0.754203 0.245797 0.000458 Ti\n0.746283 0.746283 0.057324 Ti\n0.245797 0.754203 0.000458 Ti\n0.253717 0.253717 0.057324 Ti\n0.118914 0.390506 0.961763 O\n0.000000 0.000000 0.139456 O\n0.756308 0.243692 0.156037 O\n0.881086 0.609494 0.961763 O\n0.243692 0.756308 0.156037 O\n0.390506 0.118914 0.961763 O\n0.609494 0.881086 0.961763 O\n0.500000 0.500000 0.147352 O\n",
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{
"id": "mp-1024045",
"created_at": "2022-09-04T14:41:46.081067Z",
"structure_string": "Mg3 Zn1 O4\n1.0\n4.280078 0.000000 0.000000\n0.000000 4.280078 0.000000\n0.000000 0.000000 4.280078\nMg Zn O\n3 1 4\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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{
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"structure_string": "Sm16 O12 F24\n1.0\n3.703916 0.000000 0.000000\n0.000000 4.681189 -0.046843\n0.000000 -0.700166 47.448139\nSm O F\n16 12 24\ndirect\n0.250000 0.099315 0.042041 Sm\n0.250000 0.171987 0.163255 Sm\n0.250000 0.193287 0.279265 Sm\n0.250000 0.214814 0.395560 Sm\n0.250000 0.248797 0.511444 Sm\n0.250000 0.292322 0.633261 Sm\n0.250000 0.343629 0.779103 Sm\n0.250000 0.135544 0.910398 Sm\n0.750000 0.659831 0.117035 Sm\n0.750000 0.705359 0.349364 Sm\n0.750000 0.686110 0.233126 Sm\n0.750000 0.733211 0.465536 Sm\n0.750000 0.766053 0.580868 Sm\n0.750000 0.816056 0.726874 Sm\n0.750000 0.725848 0.851410 Sm\n0.750000 0.667710 0.980245 Sm\n0.250000 0.766690 0.009061 O\n0.250000 0.666379 0.142648 O\n0.250000 0.691782 0.258981 O\n0.250000 0.709611 0.375248 O\n0.250000 0.739168 0.491393 O\n0.250000 0.676097 0.603290 O\n0.250000 0.716314 0.750155 O\n0.250000 0.884638 0.867073 O\n0.750000 0.163862 0.134769 O\n0.750000 0.188308 0.250352 O\n0.750000 0.207618 0.366654 O\n0.750000 0.237840 0.482586 O\n0.250000 0.801394 0.949011 F\n0.750000 0.359345 0.080509 F\n0.750000 0.866175 0.064883 F\n0.750000 0.428713 0.190730 F\n0.750000 0.445830 0.307064 F\n0.750000 0.593776 0.798449 F\n0.750000 0.933895 0.191345 F\n0.750000 0.951516 0.307361 F\n0.750000 0.467087 0.423611 F\n0.750000 0.505395 0.538843 F\n0.750000 0.159730 0.825539 F\n0.750000 0.478975 0.655035 F\n0.750000 0.972894 0.423374 F\n0.750000 0.011011 0.539235 F\n0.750000 0.064699 0.773128 F\n0.750000 0.986417 0.685977 F\n0.750000 0.269767 0.591302 F\n0.750000 0.324530 0.731425 F\n0.750000 0.365790 0.933690 F\n0.750000 0.987661 0.631523 F\n0.750000 0.158442 0.979880 F\n0.750000 0.336417 0.879980 F\n0.750000 0.335425 0.027705 F\n0.750000 0.851938 0.906408 F\n",
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{
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"structure_string": "Zn12 B6 H2 O22\n1.0\n-4.551841 6.936724 0.000000\n-2.983729 -6.919715 -6.606844\n-3.009650 -6.936724 3.414859\nZn B H O\n12 6 2 22\ndirect\n0.138043 0.914446 0.808985 Zn\n0.585388 0.914446 0.861957 Zn\n0.191015 0.914446 0.414612 Zn\n0.856124 0.087438 0.194970 Zn\n0.426283 0.087438 0.143876 Zn\n0.805030 0.087438 0.573717 Zn\n0.085389 0.414446 0.308985 Zn\n0.691015 0.414446 0.361957 Zn\n0.638043 0.414446 0.914612 Zn\n0.926283 0.587438 0.694970 Zn\n0.305030 0.587438 0.643876 Zn\n0.356124 0.587438 0.073717 Zn\n0.228274 0.250386 0.728573 B\n0.750685 0.250386 0.771726 B\n0.271427 0.250386 0.249315 B\n0.771427 0.750386 0.271726 B\n0.250685 0.750386 0.228573 B\n0.728274 0.750386 0.749315 B\n0.258662 0.775986 0.741338 H\n0.758662 0.275986 0.241338 H\n0.299345 0.898035 0.700655 O\n0.704949 0.114847 0.295051 O\n0.799345 0.398035 0.200655 O\n0.204949 0.614847 0.795051 O\n0.895403 0.750028 0.750166 O\n0.604791 0.750028 0.104597 O\n0.249834 0.750028 0.395209 O\n0.104791 0.250028 0.250166 O\n0.395403 0.250028 0.895209 O\n0.749834 0.250028 0.604597 O\n0.089464 0.115377 0.698709 O\n0.724622 0.115377 0.910536 O\n0.301291 0.115377 0.275378 O\n0.909332 0.886369 0.300109 O\n0.277145 0.886369 0.090668 O\n0.699891 0.886369 0.722855 O\n0.224622 0.615377 0.198709 O\n0.801291 0.615377 0.410536 O\n0.589464 0.615377 0.775378 O\n0.777145 0.386369 0.800109 O\n0.199891 0.386369 0.590668 O\n0.409332 0.386369 0.222855 O\n",
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{
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"formula_full": "K1 Ca1 Sm1 W1 O6",
"formula_reduced": "KCaSmWO6",
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{
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"structure_string": "Li1 Cr1 P2 O7\n1.0\n4.070656 3.270597 0.000000\n-4.070656 3.270597 0.000000\n0.000000 1.051988 4.379268\nLi Cr P O\n1 1 2 7\ndirect\n0.749385 0.250615 0.000000 Li\n0.121366 0.878634 0.000000 Cr\n0.668482 0.747220 0.590379 P\n0.252780 0.331518 0.409621 P\n0.461665 0.873433 0.742967 O\n0.816288 0.928949 0.284695 O\n0.849510 0.653472 0.803347 O\n0.531229 0.468771 0.500000 O\n0.071051 0.183712 0.715305 O\n0.126567 0.538335 0.257033 O\n0.346528 0.150490 0.196653 O\n",
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],
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"formula_full": "Li1 Cr1 P2 O7",
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{
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"created_at": "2022-09-04T14:40:03.298998Z",
"structure_string": "Cd4 H20 Br12 N8\n1.0\n18.133090 0.000000 0.000000\n0.000000 3.965573 0.000000\n0.000000 0.376761 10.104567\nCd H Br N\n4 20 12 8\ndirect\n0.569042 0.715252 0.148917 Cd\n0.069042 0.284748 0.351083 Cd\n0.430958 0.284748 0.851083 Cd\n0.930958 0.715252 0.648917 Cd\n0.586740 0.379724 0.539972 H\n0.086740 0.620276 0.960028 H\n0.413260 0.620276 0.460028 H\n0.913260 0.379724 0.039972 H\n0.637318 0.404618 0.676131 H\n0.137318 0.595382 0.823869 H\n0.362682 0.595382 0.323869 H\n0.862682 0.404618 0.176131 H\n0.736601 0.184366 0.576321 H\n0.236601 0.815634 0.923679 H\n0.263399 0.815634 0.423679 H\n0.763399 0.184366 0.076321 H\n0.693884 0.201128 0.427393 H\n0.193884 0.798872 0.072607 H\n0.306116 0.798872 0.572607 H\n0.806116 0.201128 0.927393 H\n0.666164 0.916783 0.546644 H\n0.166164 0.083217 0.953356 H\n0.333836 0.083217 0.453356 H\n0.833836 0.916783 0.046644 H\n0.709067 0.687698 0.247015 Br\n0.209067 0.312302 0.252985 Br\n0.290933 0.312302 0.752985 Br\n0.790933 0.687698 0.747015 Br\n0.517347 0.191207 0.318663 Br\n0.017347 0.808793 0.181337 Br\n0.482653 0.808793 0.681337 Br\n0.982653 0.191207 0.818663 Br\n0.408072 0.752742 0.042464 Br\n0.908072 0.247258 0.457536 Br\n0.591928 0.247258 0.957536 Br\n0.091928 0.752742 0.542464 Br\n0.638650 0.430804 0.574425 N\n0.138650 0.569196 0.925575 N\n0.361350 0.569196 0.425575 N\n0.861350 0.430804 0.074425 N\n0.686078 0.165209 0.528721 N\n0.186078 0.834791 0.971279 N\n0.313922 0.834791 0.471279 N\n0.813922 0.165209 0.028721 N\n",
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],
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"formula_full": "Cd4 H20 Br12 N8",
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]
}