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{
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{
"id": "mp-1042715",
"created_at": "2022-09-04T14:40:03.574074Z",
"structure_string": "Mg3 Ta6 Fe4 O24\n1.0\n7.038000 0.000000 0.000000\n-1.799121 8.062526 0.000000\n-2.340977 -3.460061 9.354780\nMg Ta Fe O\n3 6 4 24\ndirect\n0.000000 0.500000 0.500000 Mg\n0.277400 0.277727 0.793007 Mg\n0.722600 0.722273 0.206993 Mg\n0.777810 0.326818 0.726601 Ta\n0.222190 0.673182 0.273399 Ta\n0.895229 0.913274 0.669865 Ta\n0.407427 0.730989 0.879464 Ta\n0.104771 0.086726 0.330135 Ta\n0.592573 0.269011 0.120536 Ta\n0.379190 0.952582 0.608204 Fe\n0.620810 0.047418 0.391796 Fe\n0.043849 0.207577 0.013028 Fe\n0.956151 0.792423 0.986972 Fe\n0.876060 0.685260 0.580855 O\n0.123940 0.314740 0.419145 O\n0.271558 0.500260 0.758389 O\n0.728442 0.499740 0.241611 O\n0.786078 0.302025 0.538364 O\n0.213922 0.697975 0.461636 O\n0.663566 0.977102 0.578378 O\n0.336434 0.022898 0.421622 O\n0.658640 0.747118 0.010598 O\n0.341360 0.252882 0.989402 O\n0.486375 0.777227 0.273017 O\n0.513625 0.222773 0.726983 O\n0.140461 0.028760 0.646688 O\n0.071809 0.062774 0.136865 O\n0.928191 0.937226 0.863135 O\n0.561912 0.134705 0.237648 O\n0.438088 0.865295 0.762352 O\n0.161273 0.440526 0.165955 O\n0.838727 0.559474 0.834045 O\n0.981902 0.241090 0.818448 O\n0.018098 0.758910 0.181552 O\n0.232144 0.793262 0.979899 O\n0.767856 0.206738 0.020101 O\n0.859539 0.971240 0.353312 O\n",
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{
"id": "mp-1201766",
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"structure_string": "Na2 Cu2 H56 C2 S12 N8 O28\n1.0\n15.644135 0.000000 0.000000\n0.000000 6.718798 0.000000\n0.000000 6.063126 10.994284\nNa Cu H C S N O\n2 2 56 2 12 8 28\ndirect\n0.878695 0.198557 0.044479 Na\n0.121305 0.198557 0.544479 Na\n0.694422 0.498522 0.500226 Cu\n0.305578 0.498522 0.000226 Cu\n0.910795 0.606143 0.798821 H\n0.089205 0.606143 0.298821 H\n0.955945 0.633945 0.914641 H\n0.044055 0.633945 0.414641 H\n0.917131 0.865839 0.788287 H\n0.082869 0.865839 0.288287 H\n0.006956 0.731370 0.777857 H\n0.993044 0.731370 0.277857 H\n0.729407 0.043906 0.295463 H\n0.270593 0.043906 0.795463 H\n0.728186 0.293805 0.297333 H\n0.271814 0.293805 0.797333 H\n0.732251 0.046020 0.430671 H\n0.267749 0.046020 0.930671 H\n0.640281 0.122593 0.345880 H\n0.359719 0.122593 0.845880 H\n0.605790 0.862660 0.029628 H\n0.394210 0.862660 0.529628 H\n0.691298 0.982503 0.062394 H\n0.308702 0.982503 0.562394 H\n0.656716 0.091422 0.916693 H\n0.343284 0.091422 0.416693 H\n0.596800 0.119209 0.021055 H\n0.403200 0.119209 0.521055 H\n0.656490 0.872678 0.643540 H\n0.343510 0.872678 0.143540 H\n0.562591 0.000750 0.645305 H\n0.437409 0.000750 0.145305 H\n0.560145 0.761009 0.633451 H\n0.439855 0.761009 0.133451 H\n0.590763 0.747645 0.766166 H\n0.409237 0.747645 0.266166 H\n0.066927 0.289984 0.973660 H\n0.933073 0.289984 0.473660 H\n0.985046 0.994925 0.902683 H\n0.014954 0.994925 0.402683 H\n0.084765 0.923211 0.982031 H\n0.915235 0.923211 0.482031 H\n0.076988 0.166014 0.833388 H\n0.923012 0.166014 0.333388 H\n0.936149 0.561866 0.124884 H\n0.063851 0.561866 0.624884 H\n0.020228 0.444881 0.117867 H\n0.979772 0.444881 0.617867 H\n0.725607 0.523909 0.950791 H\n0.274393 0.523909 0.450791 H\n0.778546 0.548642 0.047243 H\n0.221454 0.548642 0.547243 H\n0.793826 0.768830 0.627025 H\n0.206174 0.768830 0.127025 H\n0.791857 0.004031 0.628350 H\n0.208143 0.004031 0.128350 H\n0.464605 0.316718 0.844350 H\n0.535395 0.316718 0.344350 H\n0.485177 0.197448 0.766430 H\n0.514823 0.197448 0.266430 H\n0.043379 0.064218 0.920182 C\n0.956621 0.064218 0.420182 C\n0.577802 0.603559 0.389377 S\n0.422198 0.603559 0.889377 S\n0.691032 0.320656 0.701324 S\n0.308968 0.320656 0.201324 S\n0.823374 0.567468 0.417851 S\n0.176626 0.567468 0.917851 S\n0.475984 0.505568 0.508793 S\n0.524016 0.505568 0.008793 S\n0.817175 0.265762 0.755665 S\n0.182825 0.265762 0.255665 S\n0.812497 0.722655 0.232480 S\n0.187503 0.722655 0.732480 S\n0.948011 0.709652 0.820843 N\n0.051989 0.709652 0.320843 N\n0.707761 0.125382 0.342659 N\n0.292239 0.125382 0.842659 N\n0.638125 0.013334 0.007128 N\n0.361875 0.013334 0.507128 N\n0.592375 0.846355 0.671708 N\n0.407625 0.846355 0.171708 N\n0.477257 0.628607 0.580296 O\n0.522743 0.628607 0.080296 O\n0.398242 0.565348 0.430673 O\n0.601758 0.565348 0.930673 O\n0.479864 0.254669 0.592174 O\n0.520136 0.254669 0.092174 O\n0.861048 0.491710 0.707166 O\n0.138952 0.491710 0.207166 O\n0.858875 0.132979 0.702644 O\n0.141125 0.132979 0.202644 O\n0.817552 0.139959 0.889498 O\n0.182448 0.139959 0.389498 O\n0.763431 0.579957 0.193597 O\n0.236569 0.579957 0.693597 O\n0.901555 0.761518 0.182114 O\n0.098445 0.761518 0.682114 O\n0.769725 0.948506 0.187734 O\n0.230275 0.948506 0.687734 O\n0.016859 0.202652 0.972240 O\n0.983141 0.202652 0.472240 O\n0.960668 0.469774 0.090207 O\n0.039332 0.469774 0.590207 O\n0.784152 0.510090 0.981276 O\n0.215848 0.510090 0.481276 O\n0.763614 0.915886 0.593702 O\n0.236386 0.915886 0.093702 O\n0.469729 0.165885 0.849096 O\n0.530271 0.165885 0.349096 O\n",
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"density": 1.7219648177431437,
"density_atomic": 0.09518808606088393,
"volume": 1155.6068049276894,
"volume_molar": 6.326569856807643,
"formula_full": "Na2 Cu2 H56 C2 S12 N8 O28",
"formula_reduced": "NaCuH28CS6(N2O7)2",
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"energy": -581.71513342,
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{
"id": "mp-29484",
"created_at": "2022-09-04T14:39:59.325633Z",
"structure_string": "K4 Hg1 As2\n1.0\n9.574917 -2.905913 0.000000\n9.574917 2.905913 0.000000\n8.692996 0.000000 4.955321\nK Hg As\n4 1 2\ndirect\n0.207855 0.207855 0.207855 K\n0.792145 0.792145 0.792145 K\n0.388888 0.388888 0.388888 K\n0.611112 0.611112 0.611112 K\n0.000000 0.000000 0.000000 Hg\n0.910631 0.910631 0.910631 As\n0.089369 0.089369 0.089369 As\n",
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{
"id": "mp-1518732",
"created_at": "2022-09-04T14:39:58.736238Z",
"structure_string": "K1 La1 Nb4 O12\n1.0\n0.000000 -3.961354 -4.078269\n0.000000 -3.961354 4.078269\n-7.982946 0.000000 0.000000\nK La Nb O\n1 1 4 12\ndirect\n0.995556 0.004444 0.500000 K\n0.486529 0.513471 0.000000 La\n0.488864 0.016315 0.252284 Nb\n0.488864 0.016315 0.747716 Nb\n0.983685 0.511136 0.747716 Nb\n0.983685 0.511136 0.252284 Nb\n0.278573 0.268668 0.236248 O\n0.731332 0.721427 0.236248 O\n0.731332 0.721427 0.763752 O\n0.278573 0.268668 0.763752 O\n0.252195 0.747805 0.213992 O\n0.769237 0.230763 0.262939 O\n0.769237 0.230763 0.737061 O\n0.252195 0.747805 0.786008 O\n0.528019 0.025691 0.000000 O\n0.479955 0.980139 0.500000 O\n0.974309 0.471981 -0.000000 O\n0.019861 0.520045 0.500000 O\n",
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{
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{
"id": "mp-1181784",
"created_at": "2022-09-04T14:40:20.671676Z",
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{
"id": "mp-1228553",
"created_at": "2022-09-04T14:40:20.424141Z",
"structure_string": "Ba4 Na2 Sr4 Sb6 O24\n1.0\n5.869319 -5.919838 0.000000\n5.869319 5.919838 0.000000\n0.000000 0.000000 8.275584\nBa Na Sr Sb O\n4 2 4 6 24\ndirect\n0.249880 0.249880 0.254129 Ba\n0.750120 0.750120 0.745871 Ba\n0.250120 0.250120 0.754129 Ba\n0.749880 0.749880 0.245871 Ba\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.247101 0.747101 0.250000 Sr\n0.252899 0.752899 0.750000 Sr\n0.752899 0.252899 0.750000 Sr\n0.747101 0.247101 0.250000 Sr\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.969170 0.469170 0.250000 O\n0.530830 0.030830 0.750000 O\n0.030830 0.530830 0.750000 O\n0.469170 0.969170 0.250000 O\n0.017314 0.017314 0.270631 O\n0.982686 0.982686 0.729369 O\n0.482686 0.482686 0.770631 O\n0.517314 0.517314 0.229369 O\n0.005777 0.728319 0.025082 O\n0.271681 0.994223 0.974918 O\n0.771681 0.494223 0.525082 O\n0.505777 0.228319 0.474918 O\n0.994223 0.271681 0.974918 O\n0.728319 0.005777 0.025082 O\n0.228319 0.505777 0.474918 O\n0.494223 0.771681 0.525082 O\n0.003285 0.749782 0.474341 O\n0.250218 0.996715 0.525659 O\n0.750218 0.496715 0.974341 O\n0.503285 0.249782 0.025659 O\n0.996715 0.250218 0.525659 O\n0.749782 0.003285 0.474341 O\n0.249782 0.503285 0.025659 O\n0.496715 0.750218 0.974341 O\n",
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{
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{
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{
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{
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}