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{
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{
"id": "mp-1215080",
"created_at": "2022-09-04T14:39:07.800906Z",
"structure_string": "Ag12 S1 Br1\n1.0\n19.427257 0.000000 0.000000\n0.000000 19.427257 0.000000\n0.000000 0.000000 19.427257\nAg S Br\n12 1 1\ndirect\n0.097807 0.500000 0.000000 Ag\n0.902193 0.500000 0.000000 Ag\n0.000000 0.097807 0.500000 Ag\n0.500000 0.097807 0.000000 Ag\n0.000000 0.902193 0.500000 Ag\n0.500000 0.902193 0.000000 Ag\n0.500000 0.000000 0.097807 Ag\n0.097807 0.000000 0.500000 Ag\n0.500000 0.000000 0.902193 Ag\n0.902193 0.000000 0.500000 Ag\n0.000000 0.500000 0.097807 Ag\n0.000000 0.500000 0.902193 Ag\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 Br\n",
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"formula_full": "Ag12 S1 Br1",
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{
"id": "mp-1178844",
"created_at": "2022-09-04T14:39:16.377631Z",
"structure_string": "Zn4 Cl10 O4\n1.0\n6.586520 0.000000 0.000000\n-0.018330 6.614238 0.000000\n-3.272446 -3.221957 11.245603\nZn Cl O\n4 10 4\ndirect\n0.841371 0.345274 0.665105 Zn\n0.653485 0.161811 0.333657 Zn\n0.070679 0.075591 0.163440 Zn\n0.926751 0.925765 0.833994 Zn\n0.977384 0.673285 0.672715 Cl\n0.324347 0.025777 0.326064 Cl\n0.748307 0.952306 0.173121 Cl\n0.051240 0.247164 0.825769 Cl\n0.501270 0.350924 0.664464 Cl\n0.646890 0.501507 0.337568 Cl\n0.063929 0.410389 0.157536 Cl\n0.589863 0.921079 0.839313 Cl\n0.893844 0.107849 0.499436 Cl\n0.147318 0.854137 0.000326 Cl\n0.343143 0.784282 0.536511 O\n0.225110 0.643998 0.461197 O\n0.511856 0.436564 0.034278 O\n0.558365 0.503994 0.959960 O\n",
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"formula_full": "Zn4 Cl10 O4",
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"updated_at": "2021-11-28T01:34:29.932000Z",
"spacegroup": 1
},
{
"id": "mp-776469",
"created_at": "2022-09-04T14:40:40.299654Z",
"structure_string": "Li8 Mn8 P16 O56\n1.0\n9.738210 0.000000 0.000000\n-0.134792 9.748951 0.000000\n-0.003623 -2.403912 10.864966\nLi Mn P O\n8 8 16 56\ndirect\n0.571658 0.166868 0.538537 Li\n0.390215 0.407422 0.972069 Li\n0.063989 0.362186 0.476885 Li\n0.605472 0.588273 0.029875 Li\n0.908721 0.648811 0.045090 Li\n0.097716 0.915288 0.974805 Li\n0.413392 0.825345 0.453989 Li\n0.719378 0.880024 0.548836 Li\n0.073808 0.199769 0.671878 Mn\n0.788788 0.257932 0.828970 Mn\n0.278294 0.225992 0.168958 Mn\n0.573445 0.304989 0.326907 Mn\n0.427363 0.702533 0.677661 Mn\n0.721470 0.769740 0.834249 Mn\n0.216311 0.734419 0.169707 Mn\n0.930171 0.805148 0.333851 Mn\n0.554243 0.025013 0.757059 P\n0.285550 0.115077 0.881801 P\n0.070598 0.066059 0.244664 P\n0.851417 0.127173 0.431667 P\n0.356182 0.381701 0.574217 P\n0.575728 0.434611 0.759475 P\n0.942849 0.522612 0.749123 P\n0.791384 0.378863 0.114913 P\n0.207879 0.615965 0.885085 P\n0.061484 0.468521 0.240539 P\n0.425851 0.564883 0.240287 P\n0.652521 0.625125 0.419696 P\n0.144416 0.877489 0.572755 P\n0.925366 0.929849 0.758803 P\n0.715308 0.889396 0.115455 P\n0.445941 0.975820 0.247441 P\n0.583323 0.017475 0.622724 O\n0.152799 0.034276 0.569995 O\n0.912208 0.077978 0.733763 O\n0.656480 0.112416 0.848070 O\n0.409947 0.098827 0.782422 O\n0.174963 0.187517 0.819092 O\n0.340931 0.222271 0.997864 O\n0.744821 0.024693 0.082858 O\n0.926097 0.124208 0.300793 O\n0.080094 0.066601 0.110425 O\n0.450349 0.126535 0.216052 O\n0.711580 0.188449 0.417471 O\n0.181953 0.172550 0.310233 O\n0.946725 0.216819 0.529422 O\n0.446163 0.294696 0.471903 O\n0.683034 0.324360 0.698822 O\n0.212882 0.323241 0.583462 O\n0.951764 0.370571 0.783930 O\n0.430955 0.369214 0.700694 O\n0.567088 0.434792 0.894849 O\n0.233476 0.479553 0.919060 O\n0.841230 0.274601 0.999591 O\n0.669627 0.317620 0.176534 O\n0.911898 0.395880 0.215959 O\n0.408005 0.420764 0.271748 O\n0.158165 0.376457 0.148225 O\n0.914750 0.517784 0.618200 O\n0.661271 0.472701 0.429438 O\n0.351709 0.538914 0.570826 O\n0.090891 0.483025 0.373020 O\n0.849946 0.611534 0.850704 O\n0.593033 0.580476 0.729189 O\n0.092231 0.595273 0.779835 O\n0.328012 0.684870 0.829594 O\n0.144066 0.724535 0.998896 O\n0.768486 0.522761 0.089243 O\n0.428867 0.566327 0.105035 O\n0.571818 0.629816 0.293516 O\n0.052792 0.615183 0.198282 O\n0.791379 0.693926 0.406657 O\n0.318660 0.675379 0.302911 O\n0.567928 0.720301 0.522243 O\n0.063157 0.790898 0.463818 O\n0.804701 0.833538 0.694402 O\n0.286930 0.820333 0.586580 O\n0.543719 0.871695 0.785098 O\n0.924760 0.912697 0.890018 O\n0.064268 0.864456 0.696797 O\n0.253962 0.974765 0.906318 O\n0.664641 0.770076 0.002580 O\n0.830807 0.815908 0.176994 O\n0.591652 0.901241 0.213725 O\n0.341180 0.886941 0.157341 O\n0.081900 0.915681 0.272690 O\n0.837260 0.976108 0.447768 O\n0.428151 0.980957 0.381608 O\n",
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"elements": [
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"chemical_system": "Li-Mn-O-P",
"density": 3.0370971724394162,
"density_atomic": 0.08531340531399548,
"volume": 1031.4908855896272,
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"formula_full": "Li8 Mn8 P16 O56",
"formula_reduced": "LiMnP2O7",
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"energy": -672.1320381500001,
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"spacegroup": 1
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{
"id": "mp-574430",
"created_at": "2022-09-04T14:39:12.175115Z",
"structure_string": "Ba2 U2 I12\n1.0\n7.292690 4.179437 0.000000\n-7.292690 4.179437 0.000000\n0.000000 3.000497 15.058469\nBa U I\n2 2 12\ndirect\n0.169494 0.334346 0.996670 Ba\n0.334346 0.169494 0.496670 Ba\n0.666665 0.840450 0.498991 U\n0.840450 0.666665 0.998991 U\n0.592945 0.715402 0.882364 I\n0.715402 0.592945 0.382364 I\n0.888519 0.428181 0.875217 I\n0.611000 0.076210 0.621357 I\n0.428181 0.888519 0.375217 I\n0.000508 0.189579 0.387058 I\n0.189579 0.000508 0.887058 I\n0.915294 0.799549 0.617688 I\n0.076210 0.611000 0.121357 I\n0.500631 0.331226 0.115255 I\n0.331226 0.500631 0.615255 I\n0.799549 0.915294 0.117688 I\n",
"nsites": 16,
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{
"id": "mp-1274025",
"created_at": "2022-09-04T14:39:07.816231Z",
"structure_string": "Fe4 P4 H24 N4 O20\n1.0\n5.711465 -0.002545 4.828115\n-0.013019 9.012078 4.838565\n-5.734017 -0.000234 4.854232\nFe P H N O\n4 4 24 4 20\ndirect\n0.994054 0.018655 0.493747 Fe\n0.012809 0.981266 0.012364 Fe\n0.491672 0.024361 0.989589 Fe\n0.515735 0.975633 0.513563 Fe\n0.885389 0.802750 0.386603 P\n0.387219 0.805541 0.885760 P\n0.192423 0.194317 0.191447 P\n0.688105 0.197216 0.689548 P\n0.381271 0.543157 0.884875 H\n0.883165 0.541875 0.385935 H\n0.924332 0.456816 0.927987 H\n0.425071 0.458158 0.427827 H\n0.200432 0.546094 0.703854 H\n0.700981 0.547065 0.204694 H\n0.248053 0.452889 0.251846 H\n0.746408 0.453914 0.749913 H\n0.430766 0.415636 0.778682 H\n0.930024 0.414778 0.278858 H\n0.284423 0.409784 0.929654 H\n0.783102 0.410614 0.429974 H\n0.193981 0.589444 0.340608 H\n0.694424 0.590216 0.839558 H\n0.846608 0.584328 0.694374 H\n0.345094 0.585160 0.193680 H\n0.259282 0.192571 0.619079 H\n0.762100 0.186636 0.126693 H\n0.119348 0.193215 0.751827 H\n0.623970 0.188244 0.262429 H\n0.312245 0.806789 0.444825 H\n0.812066 0.812097 0.949875 H\n0.949283 0.813563 0.813163 H\n0.451286 0.807554 0.311168 H\n0.324706 0.478107 0.824963 N\n0.824731 0.477893 0.325273 N\n0.802855 0.521880 0.803117 N\n0.302746 0.522098 0.303228 N\n0.214431 0.837921 0.714949 O\n0.716456 0.833316 0.214582 O\n0.051891 0.162053 0.052913 O\n0.549860 0.166432 0.548198 O\n0.993133 0.632210 0.501452 O\n0.489564 0.634805 0.000326 O\n0.124662 0.365022 0.135216 O\n0.625599 0.367823 0.633347 O\n0.243069 0.206484 0.740536 O\n0.750122 0.197132 0.250984 O\n0.947274 0.803097 0.947816 O\n0.449116 0.793727 0.446559 O\n0.034496 0.872586 0.316764 O\n0.537772 0.871994 0.813660 O\n0.810303 0.877902 0.529698 O\n0.317129 0.883754 0.027043 O\n0.687566 0.122633 0.907691 O\n0.200364 0.116205 0.410886 O\n0.409409 0.127470 0.186214 O\n0.907026 0.127120 0.689989 O\n",
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"formula_full": "Fe4 P4 H24 N4 O20",
"formula_reduced": "FePH6NO5",
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{
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"structure_string": "Sc6 Cd2\n1.0\n3.200915 -5.544147 0.000000\n3.200915 5.544147 0.000000\n0.000000 0.000000 5.252623\nSc Cd\n6 2\ndirect\n0.169017 0.338035 0.250000 Sc\n0.661965 0.830983 0.250000 Sc\n0.169017 0.830983 0.250000 Sc\n0.830983 0.661965 0.750000 Sc\n0.338035 0.169017 0.750000 Sc\n0.830983 0.169017 0.750000 Sc\n0.333333 0.666667 0.750000 Cd\n0.666667 0.333333 0.250000 Cd\n",
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"formula_full": "Sc6 Cd2",
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{
"id": "mp-1289222",
"created_at": "2022-09-04T14:39:07.786733Z",
"structure_string": "Mg4 Fe2 Ir2 O12\n1.0\n5.140021 0.000019 -0.019152\n0.000022 5.321160 0.000435\n-0.013280 0.000620 7.583000\nMg Fe Ir O\n4 2 2 12\ndirect\n0.010914 0.940206 0.247814 Mg\n0.489066 0.440194 0.252213 Mg\n0.510933 0.559805 0.747787 Mg\n0.989086 0.059793 0.752186 Mg\n0.000002 0.500006 0.999993 Fe\n0.500003 0.000002 0.500005 Fe\n0.999999 0.499999 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n0.134338 0.430446 0.745620 O\n0.182226 0.184908 0.069855 O\n0.176944 0.188521 0.427291 O\n0.323077 0.688567 0.072702 O\n0.317756 0.684919 0.430157 O\n0.365678 0.930462 0.754394 O\n0.634322 0.069537 0.245606 O\n0.682243 0.315081 0.569843 O\n0.676922 0.311433 0.927298 O\n0.817774 0.815090 0.930145 O\n0.823056 0.811478 0.572710 O\n0.865661 0.569553 0.254379 O\n",
"nsites": 20,
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"volume": 207.4003238707056,
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"formula_full": "Mg4 Fe2 Ir2 O12",
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"formula_anonymous": "ABC2D6",
"energy": -140.46338608000002,
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{
"id": "mp-1173931",
"created_at": "2022-09-04T14:39:16.922635Z",
"structure_string": "Li6 Mn2 Co4 O12\n1.0\n2.956942 0.173962 0.707446\n-0.794046 5.811697 1.371175\n-2.121686 -5.835911 10.802162\nLi Mn Co O\n6 2 4 12\ndirect\n0.000003 0.166659 0.333332 Li\n0.500001 0.666673 0.833335 Li\n0.998742 0.502719 0.002259 Li\n0.498719 0.002710 0.502249 Li\n0.501280 0.330634 0.164411 Li\n0.001264 0.830624 0.664407 Li\n0.500085 0.166661 0.833328 Mn\n0.999928 0.666626 0.333337 Mn\n0.505860 0.499653 0.500520 Co\n0.494132 0.833683 0.166162 Co\n0.005899 0.999675 0.000505 Co\n0.994111 0.333680 0.666162 Co\n0.008374 0.735485 0.492486 O\n0.508413 0.235499 0.992463 O\n0.991603 0.597849 0.174195 O\n0.491606 0.097835 0.674184 O\n0.002293 0.069727 0.158630 O\n0.502206 0.569708 0.658631 O\n0.497797 0.763638 0.008034 O\n0.997707 0.263618 0.508039 O\n0.475900 0.903022 0.324974 O\n0.976042 0.403049 0.824973 O\n0.524028 0.430273 0.341699 O\n0.024007 0.930299 0.841685 O\n",
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"formula_full": "Li6 Mn2 Co4 O12",
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{
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{
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{
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"structure_string": "Ca2 Mg12 Ti2\n1.0\n5.151489 0.000000 0.000000\n0.000000 6.767981 0.000000\n0.000000 0.000000 11.113764\nCa Mg Ti\n2 12 2\ndirect\n0.500000 0.500000 0.337100 Ca\n0.500000 0.000000 0.837100 Ca\n0.500000 0.749346 0.083330 Mg\n0.500000 0.250654 0.083330 Mg\n0.000000 0.730666 0.913769 Mg\n0.000000 0.269334 0.913769 Mg\n0.000000 0.500000 0.157909 Mg\n0.000000 0.500000 0.671072 Mg\n0.500000 0.249346 0.583330 Mg\n0.500000 0.750654 0.583330 Mg\n0.000000 0.230666 0.413769 Mg\n0.000000 0.769334 0.413769 Mg\n0.000000 0.000000 0.657909 Mg\n0.000000 0.000000 0.171072 Mg\n0.500000 0.500000 0.839725 Ti\n0.500000 0.000000 0.339725 Ti\n",
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}