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{
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{
"id": "mp-1220904",
"created_at": "2022-09-04T14:41:15.640430Z",
"structure_string": "Na8 Pt1 O6\n1.0\n0.000000 0.000000 4.502747\n-6.939759 0.000000 0.000000\n0.000000 -6.939759 0.000000\nNa Pt O\n8 1 6\ndirect\n0.544289 0.286661 0.082739 Na\n0.072402 0.784546 0.659825 Na\n0.544289 0.713339 0.917261 Na\n0.072402 0.215454 0.340175 Na\n0.072402 0.659825 0.215454 Na\n0.544289 0.082739 0.713339 Na\n0.072402 0.340175 0.784546 Na\n0.544289 0.917261 0.286661 Na\n0.576928 0.500000 0.500000 Pt\n0.216110 0.000000 0.000000 O\n0.076037 0.500000 0.500000 O\n0.576041 0.408509 0.783926 O\n0.576041 0.591491 0.216074 O\n0.576041 0.783926 0.591491 O\n0.576041 0.216074 0.408509 O\n",
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{
"id": "mp-1176174",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.015440 0.000000 0.000000\n-1.429488 5.777178 0.000000\n-1.806261 -0.725608 10.057179\nLi Mn Co O\n9 2 5 16\ndirect\n0.501863 0.370114 0.132469 Li\n0.004216 0.244860 0.251581 Li\n0.997609 0.505386 0.004436 Li\n0.490253 0.123510 0.370632 Li\n0.988185 0.999087 0.492402 Li\n0.505378 0.870218 0.623950 Li\n0.006995 0.750330 0.749498 Li\n0.502229 0.633362 0.873676 Li\n0.003172 0.755035 0.249401 Li\n0.994075 0.996191 0.999125 Mn\n0.501237 0.374810 0.625969 Mn\n0.502586 0.871199 0.131766 Co\n0.511856 0.640156 0.369173 Co\n0.007835 0.501844 0.498137 Co\n0.996163 0.246889 0.752320 Co\n0.489386 0.116008 0.875472 Co\n0.246167 0.056328 0.168180 O\n0.735235 0.936980 0.308658 O\n0.747680 0.177198 0.051231 O\n0.275136 0.785362 0.434331 O\n0.763068 0.682674 0.547428 O\n0.256350 0.550168 0.683534 O\n0.741290 0.413691 0.804662 O\n0.214830 0.281582 0.931967 O\n0.758822 0.725050 0.057149 O\n0.286484 0.581254 0.196574 O\n0.238298 0.825884 0.941586 O\n0.730504 0.454735 0.322818 O\n0.245019 0.314191 0.449511 O\n0.762861 0.205781 0.576343 O\n0.242170 0.068298 0.702750 O\n0.753048 0.941821 0.823269 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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"energy": -203.43625329,
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"spacegroup": 1
},
{
"id": "mp-1444514",
"created_at": "2022-09-04T14:41:15.652608Z",
"structure_string": "Mg1 Fe4 S8\n1.0\n5.874888 -3.369899 0.000000\n5.874888 3.369899 0.000000\n3.941877 0.000000 5.507462\nMg Fe S\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.262224 0.717552 0.262224 S\n0.717552 0.262224 0.262224 S\n0.262224 0.262224 0.717552 S\n0.259350 0.259350 0.259350 S\n0.740650 0.740650 0.740650 S\n0.282448 0.737776 0.737776 S\n0.737776 0.737776 0.282448 S\n0.737776 0.282448 0.737776 S\n",
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"density": 3.839354946537747,
"density_atomic": 0.059613603000239164,
"volume": 218.07103321615782,
"volume_molar": 10.10195736697183,
"formula_full": "Mg1 Fe4 S8",
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{
"id": "mp-1194936",
"created_at": "2022-09-04T14:41:15.664016Z",
"structure_string": "Mg64 Si32 Bi1\n1.0\n12.755546 0.000000 0.000000\n0.000000 12.755546 0.000000\n0.000000 0.000000 12.755546\nMg Si Bi\n64 32 1\ndirect\n0.375452 0.375452 0.624548 Mg\n0.375452 0.624548 0.375452 Mg\n0.624548 0.375452 0.375452 Mg\n0.624548 0.624548 0.624548 Mg\n0.624548 0.624548 0.375452 Mg\n0.624548 0.375452 0.624548 Mg\n0.375452 0.624548 0.624548 Mg\n0.375452 0.375452 0.375452 Mg\n0.375530 0.375530 0.125985 Mg\n0.375530 0.874015 0.624470 Mg\n0.874015 0.375530 0.624470 Mg\n0.375530 0.624470 0.874015 Mg\n0.375530 0.125985 0.375530 Mg\n0.874015 0.624470 0.375530 Mg\n0.624470 0.375530 0.874015 Mg\n0.624470 0.874015 0.375530 Mg\n0.125985 0.375530 0.375530 Mg\n0.624470 0.624470 0.125985 Mg\n0.624470 0.125985 0.624470 Mg\n0.125985 0.624470 0.624470 Mg\n0.624470 0.624470 0.874015 Mg\n0.624470 0.125985 0.375530 Mg\n0.125985 0.624470 0.375530 Mg\n0.624470 0.375530 0.125985 Mg\n0.624470 0.874015 0.624470 Mg\n0.125985 0.375530 0.624470 Mg\n0.375530 0.624470 0.125985 Mg\n0.375530 0.125985 0.624470 Mg\n0.874015 0.624470 0.624470 Mg\n0.375530 0.375530 0.874015 Mg\n0.375530 0.874015 0.375530 Mg\n0.874015 0.375530 0.375530 Mg\n0.126891 0.376144 0.126891 Mg\n0.376144 0.873109 0.873109 Mg\n0.873109 0.126891 0.623856 Mg\n0.126891 0.873109 0.623856 Mg\n0.376144 0.126891 0.126891 Mg\n0.873109 0.376144 0.873109 Mg\n0.126891 0.623856 0.873109 Mg\n0.873109 0.873109 0.376144 Mg\n0.126891 0.126891 0.376144 Mg\n0.873109 0.623856 0.126891 Mg\n0.623856 0.873109 0.126891 Mg\n0.623856 0.126891 0.873109 Mg\n0.873109 0.623856 0.873109 Mg\n0.623856 0.126891 0.126891 Mg\n0.126891 0.873109 0.376144 Mg\n0.873109 0.126891 0.376144 Mg\n0.623856 0.873109 0.873109 Mg\n0.126891 0.623856 0.126891 Mg\n0.873109 0.376144 0.126891 Mg\n0.126891 0.126891 0.623856 Mg\n0.873109 0.873109 0.623856 Mg\n0.126891 0.376144 0.873109 Mg\n0.376144 0.126891 0.873109 Mg\n0.376144 0.873109 0.126891 Mg\n0.865521 0.865521 0.134479 Mg\n0.865521 0.134479 0.865521 Mg\n0.134479 0.865521 0.865521 Mg\n0.134479 0.134479 0.134479 Mg\n0.134479 0.134479 0.865521 Mg\n0.134479 0.865521 0.134479 Mg\n0.865521 0.134479 0.134479 Mg\n0.865521 0.865521 0.865521 Mg\n0.252371 0.252371 0.747629 Si\n0.252371 0.747629 0.252371 Si\n0.747629 0.252371 0.252371 Si\n0.747629 0.747629 0.747629 Si\n0.747629 0.747629 0.252371 Si\n0.747629 0.252371 0.747629 Si\n0.252371 0.747629 0.747629 Si\n0.252371 0.252371 0.252371 Si\n0.000000 0.000000 0.752091 Si\n0.000000 0.247909 0.000000 Si\n0.247909 0.000000 0.000000 Si\n0.000000 0.000000 0.247909 Si\n0.000000 0.752091 0.000000 Si\n0.752091 0.000000 0.000000 Si\n0.000000 0.500000 0.751941 Si\n0.500000 0.248059 0.000000 Si\n0.248059 0.000000 0.500000 Si\n0.000000 0.248059 0.500000 Si\n0.500000 0.000000 0.751941 Si\n0.248059 0.500000 0.000000 Si\n0.000000 0.500000 0.248059 Si\n0.500000 0.751941 0.000000 Si\n0.000000 0.751941 0.500000 Si\n0.500000 0.000000 0.248059 Si\n0.751941 0.000000 0.500000 Si\n0.751941 0.500000 0.000000 Si\n0.500000 0.500000 0.750005 Si\n0.500000 0.249995 0.500000 Si\n0.249995 0.500000 0.500000 Si\n0.500000 0.500000 0.249995 Si\n0.500000 0.750005 0.500000 Si\n0.750005 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Bi\n",
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],
"chemical_system": "Bi-Mg-Si",
"density": 2.130893062980302,
"density_atomic": 0.04673847892355064,
"volume": 2075.377766543522,
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"formula_full": "Mg64 Si32 Bi1",
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"energy": -285.41184975,
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"spacegroup": 221
},
{
"id": "mp-1176626",
"created_at": "2022-09-04T14:41:15.665457Z",
"structure_string": "Li2 Mn2 F8\n1.0\n0.000000 4.259285 0.000000\n-6.212440 2.129643 -0.111201\n-1.888720 0.000000 6.321548\nLi Mn F\n2 2 8\ndirect\n0.095667 0.808666 0.220396 Li\n0.904333 0.191334 0.779604 Li\n0.201688 0.596623 0.803750 Mn\n0.798312 0.403377 0.196250 Mn\n0.064640 0.870721 0.866735 F\n0.138904 0.722193 0.519399 F\n0.734047 0.531907 0.880930 F\n0.653110 0.693780 0.221392 F\n0.346890 0.306220 0.778608 F\n0.265953 0.468093 0.119070 F\n0.861096 0.277807 0.480601 F\n0.935360 0.129279 0.133265 F\n",
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"volume": 168.1662199742934,
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"formula_full": "Li2 Mn2 F8",
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{
"id": "mp-1189063",
"created_at": "2022-09-04T14:41:16.497951Z",
"structure_string": "Mn2 V4 O14\n1.0\n5.776873 0.101468 0.882086\n1.540408 6.727032 1.171411\n-0.097145 0.085039 7.909147\nMn V O\n2 4 14\ndirect\n0.912416 0.657391 0.652765 Mn\n0.087584 0.342609 0.347235 Mn\n0.901050 0.149558 0.761408 V\n0.098950 0.850442 0.238592 V\n0.302422 0.324741 0.908109 V\n0.697578 0.675259 0.091891 V\n0.607521 0.186082 0.870134 O\n0.392479 0.813918 0.129866 O\n0.114181 0.160659 0.904349 O\n0.885819 0.839341 0.095651 O\n0.916788 0.342775 0.592885 O\n0.083212 0.657225 0.407115 O\n0.975118 0.930267 0.687791 O\n0.024882 0.069733 0.312209 O\n0.224831 0.519100 0.749531 O\n0.775169 0.480900 0.250469 O\n0.247262 0.403558 0.105022 O\n0.752738 0.596442 0.894978 O\n0.634974 0.761819 0.571944 O\n0.365026 0.238181 0.428056 O\n",
"nsites": 20,
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"formula_full": "Mn2 V4 O14",
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{
"id": "mp-760869",
"created_at": "2022-09-04T14:41:16.538640Z",
"structure_string": "Li6 Co2 Ni4 O12\n1.0\n-2.464722 -4.275682 0.000027\n-2.550608 4.318495 0.197892\n0.387907 -0.223545 -9.760820\nLi Co Ni O\n6 2 4 12\ndirect\n0.971159 0.154764 0.746981 Li\n0.638186 0.500073 0.750083 Li\n0.316578 0.845315 0.752974 Li\n0.683627 0.154775 0.246956 Li\n0.361875 0.500048 0.250070 Li\n0.028725 0.845325 0.252949 Li\n0.500096 0.000060 0.499984 Co\n0.999963 0.000060 0.999984 Co\n0.836224 0.665108 0.500033 Ni\n0.328906 0.665110 0.000035 Ni\n0.671090 0.334837 0.999962 Ni\n0.163728 0.334840 0.499963 Ni\n0.994614 0.666585 0.889438 O\n0.687864 0.692549 0.106268 O\n0.827322 0.333542 0.610700 O\n0.504680 0.692526 0.606263 O\n0.496437 0.308066 0.393693 O\n0.818665 0.990061 0.392292 O\n0.171961 0.666571 0.389445 O\n0.311606 0.308051 0.893689 O\n0.671413 0.990059 0.892284 O\n0.006224 0.333531 0.110707 O\n0.328510 0.009166 0.107595 O\n0.180645 0.009175 0.607589 O\n",
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"formula_full": "Li6 Co2 Ni4 O12",
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{
"id": "mp-1068773",
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"structure_string": "Lu1 Au4\n1.0\n-3.375511 3.375511 2.091508\n3.375511 -3.375511 2.091508\n3.375511 3.375511 -2.091508\nLu Au\n1 4\ndirect\n0.000000 0.000000 0.000000 Lu\n0.600113 0.200375 0.800489 Au\n0.399887 0.799625 0.199511 Au\n0.200375 0.399887 0.600262 Au\n0.799625 0.600113 0.399738 Au\n",
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{
"id": "mp-1112838",
"created_at": "2022-09-04T14:41:15.652999Z",
"structure_string": "Cs2 Li1 Bi1 I6\n1.0\n0.000000 6.105849 6.105849\n6.105849 0.000000 6.105849\n6.105849 6.105849 0.000000\nCs Li Bi I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Bi\n0.746773 0.253227 0.253227 I\n0.253227 0.253227 0.746773 I\n0.253227 0.746773 0.746773 I\n0.253227 0.746773 0.253227 I\n0.746773 0.253227 0.746773 I\n0.746773 0.746773 0.253227 I\n",
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"formula_full": "Cs2 Li1 Bi1 I6",
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{
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{
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}