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{
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"results": [
{
"id": "mp-1032040",
"created_at": "2022-09-04T14:40:36.887950Z",
"structure_string": "Ba1 Mg6 Zn1 O8\n1.0\n8.844736 0.000000 0.000000\n0.000000 4.658433 0.000000\n0.000000 0.000000 4.658433\nBa Mg Zn O\n1 6 1 8\ndirect\n-0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.264909 -0.000000 0.500000 Mg\n0.735091 0.000000 0.500000 Mg\n0.264909 0.500000 -0.000000 Mg\n0.735091 0.500000 0.000000 Mg\n-0.000000 0.000000 0.000000 Zn\n0.254431 0.000000 0.000000 O\n0.745569 -0.000000 -0.000000 O\n0.282540 0.500000 0.500000 O\n0.717460 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"chemical_system": "Ba-Mg-O-Zn",
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"volume": 191.93959838352407,
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"formula_full": "Ba1 Mg6 Zn1 O8",
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"updated_at": "2021-11-28T01:35:06.603000Z",
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},
{
"id": "mp-1232189",
"created_at": "2022-09-04T14:40:36.888571Z",
"structure_string": "Pr8 Mg4 Se16\n1.0\n13.540304 0.000000 0.000000\n0.000000 4.159070 0.000000\n0.000000 0.000000 14.774342\nPr Mg Se\n8 4 16\ndirect\n0.119169 0.250000 0.074176 Pr\n0.880831 0.750000 0.925824 Pr\n0.380831 0.750000 0.574176 Pr\n0.619169 0.250000 0.425824 Pr\n0.135901 0.250000 0.704664 Pr\n0.864099 0.750000 0.295336 Pr\n0.364099 0.750000 0.204664 Pr\n0.635901 0.250000 0.795336 Pr\n0.107027 0.750000 0.460397 Mg\n0.892973 0.250000 0.539603 Mg\n0.392973 0.250000 0.960397 Mg\n0.607027 0.750000 0.039603 Mg\n0.002490 0.750000 0.612660 Se\n0.997510 0.250000 0.387340 Se\n0.497510 0.250000 0.112660 Se\n0.502490 0.750000 0.887340 Se\n0.028855 0.250000 0.883973 Se\n0.971145 0.750000 0.116027 Se\n0.471145 0.750000 0.383973 Se\n0.528855 0.250000 0.616027 Se\n0.225101 0.250000 0.246812 Se\n0.774899 0.750000 0.753188 Se\n0.274899 0.750000 0.746812 Se\n0.725101 0.250000 0.253188 Se\n0.267335 0.750000 0.014037 Se\n0.732665 0.250000 0.985963 Se\n0.232665 0.250000 0.514037 Se\n0.767335 0.750000 0.485963 Se\n",
"nsites": 28,
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"elements": [
"Pr",
"Mg",
"Se"
],
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"density": 4.965225307370734,
"density_atomic": 0.0336531125885428,
"volume": 832.0181358063326,
"volume_molar": 17.894751173923325,
"formula_full": "Pr8 Mg4 Se16",
"formula_reduced": "Pr2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -153.05284658,
"energy_per_atom": -5.466173092142857,
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"energy_uncorrected": -145.50084658,
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"updated_at": "2021-11-28T01:35:05.213000Z",
"spacegroup": 62
},
{
"id": "mp-1210724",
"created_at": "2022-09-04T14:40:36.891086Z",
"structure_string": "Mn2 H2 Se2 O8\n1.0\n4.225853 3.574273 0.000000\n-4.225853 3.574273 0.000000\n0.000000 2.806237 6.213995\nMn H Se O\n2 2 2 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.937614 0.062386 0.750000 H\n0.062386 0.937614 0.250000 H\n0.331140 0.668860 0.750000 Se\n0.668860 0.331140 0.250000 Se\n0.254000 0.370658 0.922964 O\n0.746000 0.629342 0.077036 O\n0.629342 0.746000 0.577036 O\n0.370658 0.254000 0.422964 O\n0.315164 0.886364 0.883619 O\n0.684836 0.113636 0.116381 O\n0.113636 0.684836 0.616381 O\n0.886364 0.315164 0.383619 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mn",
"H",
"Se",
"O"
],
"chemical_system": "H-Mn-O-Se",
"density": 3.5189954287425205,
"density_atomic": 0.07458045599884602,
"volume": 187.71673909068912,
"volume_molar": 8.074690184373745,
"formula_full": "Mn2 H2 Se2 O8",
"formula_reduced": "MnHSeO4",
"formula_anonymous": "ABCD4",
"energy": -86.3206996,
"energy_per_atom": -6.165764257142857,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:07.508000Z",
"spacegroup": 15
},
{
"id": "mp-1045414",
"created_at": "2022-09-04T14:40:37.444011Z",
"structure_string": "Y2 Ti4 S8\n1.0\n-3.724552 3.724552 5.575105\n3.724552 -3.724552 5.575105\n3.724552 3.724552 -5.575105\nY Ti S\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Y\n0.250000 0.750000 0.500000 Y\n0.375000 0.125000 0.250000 Ti\n0.875000 0.125000 0.250000 Ti\n0.875000 0.625000 0.750000 Ti\n0.875000 0.125000 0.750000 Ti\n0.665955 0.896472 0.769483 S\n0.103528 0.873011 0.769483 S\n0.103528 0.334045 0.230517 S\n0.084045 0.353528 0.730517 S\n0.623011 0.353528 0.269483 S\n0.646472 0.376989 0.730517 S\n0.126989 0.896472 0.230517 S\n0.646472 0.915955 0.269483 S\n",
"nsites": 14,
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"elements": [
"Y",
"Ti",
"S"
],
"chemical_system": "S-Ti-Y",
"density": 3.3591030057574094,
"density_atomic": 0.045255035419482115,
"volume": 309.3578398564915,
"volume_molar": 13.307117548752359,
"formula_full": "Y2 Ti4 S8",
"formula_reduced": "Y(TiS2)2",
"formula_anonymous": "AB2C4",
"energy": -101.11164829,
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"energy_uncorrected": -97.08764829,
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"updated_at": "2021-11-28T01:35:01.034000Z",
"spacegroup": 141
},
{
"id": "mp-1247590",
"created_at": "2022-09-04T14:40:37.474951Z",
"structure_string": "Sr4 Ca28 Mn32 O84\n1.0\n11.014219 -0.044711 -0.131589\n-0.059183 15.501537 -0.021457\n-0.128413 -0.013569 10.963002\nSr Ca Mn O\n4 28 32 84\ndirect\n0.003290 0.116795 0.503182 Sr\n0.506983 0.384793 0.986201 Sr\n0.237966 0.384542 0.247026 Sr\n0.230623 0.120721 0.242976 Sr\n0.999699 0.108711 0.003743 Ca\n0.008823 0.622005 0.509005 Ca\n0.016627 0.619738 0.992751 Ca\n0.541609 0.125485 0.477636 Ca\n0.544280 0.129325 0.983373 Ca\n0.530099 0.629891 0.511533 Ca\n0.533175 0.622217 0.974400 Ca\n0.501957 0.379890 0.513043 Ca\n0.515378 0.859587 0.984246 Ca\n0.492296 0.867154 0.508820 Ca\n0.967252 0.387603 0.003776 Ca\n0.958783 0.385840 0.499262 Ca\n0.957840 0.880387 0.000104 Ca\n0.968402 0.873300 0.512502 Ca\n0.233043 0.399501 0.769387 Ca\n0.228310 0.888876 0.271028 Ca\n0.218892 0.871953 0.739262 Ca\n0.762333 0.384035 0.254071 Ca\n0.740531 0.383488 0.754050 Ca\n0.762565 0.868833 0.256972 Ca\n0.739412 0.867438 0.749794 Ca\n0.226891 0.112688 0.749089 Ca\n0.238350 0.624783 0.259790 Ca\n0.267952 0.627729 0.741072 Ca\n0.778748 0.119303 0.249486 Ca\n0.784041 0.122848 0.753894 Ca\n0.781701 0.620909 0.252850 Ca\n0.772454 0.622861 0.758853 Ca\n0.991921 0.994365 0.253078 Mn\n0.993399 0.992646 0.754931 Mn\n0.003339 0.502408 0.250262 Mn\n0.996777 0.499925 0.752151 Mn\n0.507545 0.981868 0.229074 Mn\n0.508423 0.992045 0.735113 Mn\n0.509978 0.493919 0.244913 Mn\n0.495318 0.502408 0.747199 Mn\n0.241598 0.995117 0.012235 Mn\n0.243759 0.999699 0.517952 Mn\n0.253530 0.509879 0.007289 Mn\n0.238318 0.496482 0.511379 Mn\n0.742282 0.999887 0.994654 Mn\n0.744245 0.998418 0.495965 Mn\n0.752882 0.503549 0.000349 Mn\n0.744102 0.503505 0.503694 Mn\n0.265380 0.240927 0.952364 Mn\n0.268785 0.245846 0.472354 Mn\n0.259992 0.753542 0.975039 Mn\n0.248747 0.751051 0.498672 Mn\n0.759182 0.248638 0.003342 Mn\n0.751620 0.249562 0.505478 Mn\n0.754611 0.746485 0.000063 Mn\n0.752921 0.745955 0.505839 Mn\n0.988105 0.253160 0.259529 Mn\n0.997136 0.255525 0.762982 Mn\n0.997441 0.750099 0.263560 Mn\n0.996814 0.749182 0.748763 Mn\n0.522680 0.256570 0.258720 Mn\n0.516845 0.248276 0.748492 Mn\n0.520415 0.749206 0.262928 Mn\n0.502918 0.747773 0.747062 Mn\n0.098585 0.770603 0.606928 O\n0.585154 0.255018 0.100097 O\n0.585049 0.252310 0.590533 O\n0.597410 0.755695 0.108776 O\n0.602297 0.763043 0.602657 O\n0.403223 0.203830 0.354584 O\n0.404537 0.190613 0.850587 O\n0.406059 0.698878 0.362282 O\n0.410227 0.731346 0.898035 O\n0.896015 0.243281 0.413829 O\n0.912574 0.235921 0.922223 O\n0.893335 0.729517 0.407109 O\n0.898424 0.732026 0.901394 O\n0.144144 0.246974 0.336421 O\n0.170274 0.253752 0.793569 O\n0.160036 0.749688 0.335545 O\n0.144926 0.737023 0.847571 O\n0.655834 0.218840 0.350949 O\n0.659997 0.228187 0.853522 O\n0.658606 0.721250 0.354345 O\n0.649443 0.728640 0.854543 O\n0.355779 0.765920 0.644863 O\n0.848149 0.271370 0.153916 O\n0.853295 0.273534 0.651617 O\n0.866079 0.770251 0.140940 O\n0.851701 0.770246 0.647546 O\n0.362299 0.515543 0.162294 O\n0.349004 0.494510 0.646636 O\n0.350595 0.000990 0.161996 O\n0.348892 0.994689 0.669288 O\n0.861089 0.487083 0.142823 O\n0.853267 0.479515 0.643776 O\n0.844979 0.979488 0.139615 O\n0.848456 0.979922 0.643815 O\n0.146965 0.010315 0.370124 O\n0.148782 0.000381 0.863644 O\n0.148586 0.509868 0.357299 O\n0.145998 0.523851 0.859178 O\n0.628150 0.024240 0.339962 O\n0.632917 0.032057 0.842689 O\n0.625200 0.528438 0.365307 O\n0.640883 0.513473 0.856949 O\n0.391697 0.517812 0.897607 O\n0.881270 0.013783 0.386556 O\n0.886424 0.012298 0.894018 O\n0.888074 0.516594 0.389933 O\n0.891824 0.517255 0.895123 O\n0.109896 0.483900 0.105176 O\n0.095883 0.473875 0.614537 O\n0.096022 0.974471 0.118641 O\n0.097699 0.978225 0.620422 O\n0.616083 0.493992 0.109340 O\n0.599724 0.488753 0.609279 O\n0.586632 0.992218 0.076238 O\n0.588158 0.994599 0.579905 O\n0.996536 0.378628 0.279591 O\n0.005946 0.378552 0.796684 O\n0.995848 0.872001 0.293908 O\n0.997543 0.870847 0.791364 O\n0.478967 0.377375 0.290528 O\n0.484960 0.370825 0.758908 O\n0.475279 0.870094 0.291932 O\n0.518194 0.873222 0.778380 O\n0.489461 0.626653 0.719676 O\n0.995170 0.128716 0.217099 O\n0.002269 0.128609 0.732813 O\n0.006396 0.628413 0.217255 O\n0.986910 0.623883 0.716256 O\n0.223729 0.126379 0.016824 O\n0.245488 0.127861 0.538627 O\n0.228997 0.650415 0.051883 O\n0.230197 0.625037 0.523943 O\n0.750815 0.124131 0.036780 O\n0.751223 0.124356 0.538519 O\n0.747708 0.625750 0.036220 O\n0.745689 0.625343 0.546268 O\n0.285908 0.372648 0.483175 O\n0.277632 0.360812 0.998407 O\n0.282055 0.880915 0.474942 O\n0.291757 0.874029 0.992565 O\n0.736771 0.376260 0.467158 O\n0.751227 0.375221 0.970282 O\n0.744399 0.872795 0.465554 O\n0.740718 0.873780 0.964921 O\n",
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"elements": [
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],
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"density": 4.058966966251043,
"density_atomic": 0.0790809835905667,
"volume": 1871.4992312975533,
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"formula_full": "Sr4 Ca28 Mn32 O84",
"formula_reduced": "SrCa7Mn8O21",
"formula_anonymous": "AB7C8D21",
"energy": -1143.73988475,
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"updated_at": "2021-11-28T01:35:02.601000Z",
"spacegroup": 1
},
{
"id": "mp-984729",
"created_at": "2022-09-04T14:40:37.497794Z",
"structure_string": "Ba1 Sr3 O4\n1.0\n5.327695 0.000000 0.000000\n0.000000 5.327695 0.000000\n0.000000 0.000000 5.327695\nBa Sr O\n1 3 4\ndirect\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.097083665801495,
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"volume": 151.22307439952326,
"volume_molar": 11.383583002423519,
"formula_full": "Ba1 Sr3 O4",
"formula_reduced": "BaSr3O4",
"formula_anonymous": "AB3C4",
"energy": -50.53510135,
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"total_magnetization": 4e-07,
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"updated_at": "2021-11-28T01:35:02.765000Z",
"spacegroup": 221
},
{
"id": "mp-1225009",
"created_at": "2022-09-04T14:40:38.221565Z",
"structure_string": "Fe6 Ni4\n1.0\n2.501819 0.000000 0.000000\n0.000000 2.501819 0.000000\n0.000000 0.000000 18.176799\nFe Ni\n6 4\ndirect\n0.000000 0.000000 0.895604 Fe\n0.000000 0.000000 0.104396 Fe\n0.000000 0.000000 0.301292 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.698708 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.202886 Ni\n0.500000 0.500000 0.400174 Ni\n0.500000 0.500000 0.599826 Ni\n0.500000 0.500000 0.797114 Ni\n",
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"volume": 113.77037187958861,
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"formula_full": "Fe6 Ni4",
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"spacegroup": 123
},
{
"id": "mp-1100591",
"created_at": "2022-09-04T14:40:36.880530Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.966340 0.000000 0.000000\n0.000000 9.990669 0.000000\n0.000000 2.026466 9.826192\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.274657 0.867985 Li\n0.500000 0.729152 0.629518 Li\n0.500000 0.258041 0.364226 Li\n0.000000 0.261283 0.614390 Li\n0.000000 0.742665 0.380103 Li\n0.000000 0.266259 0.127313 Li\n0.500000 0.740817 0.134715 Li\n0.000000 0.731798 0.877498 Li\n0.000000 0.498520 0.750415 Li\n0.000000 0.996556 0.005220 Mn\n0.500000 0.997123 0.746895 Mn\n0.000000 0.003319 0.490991 Co\n0.000000 0.502588 0.250594 Co\n0.500000 0.503712 0.514080 Co\n0.500000 0.002525 0.262144 Co\n0.500000 0.495721 0.988663 Co\n0.500000 0.103635 0.052566 O\n0.500000 0.621387 0.831845 O\n0.500000 0.109923 0.572427 O\n0.000000 0.099834 0.813041 O\n0.000000 0.619601 0.560756 O\n0.000000 0.126518 0.298925 O\n0.500000 0.613448 0.317393 O\n0.000000 0.613594 0.080208 O\n0.500000 0.375784 0.669626 O\n0.500000 0.883732 0.431385 O\n0.500000 0.391328 0.181946 O\n0.000000 0.389938 0.418882 O\n0.000000 0.889495 0.180803 O\n0.000000 0.377430 0.942679 O\n0.500000 0.891739 0.941805 O\n0.000000 0.887880 0.700963 O\n",
"nsites": 32,
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"elements": [
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"O"
],
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"density": 4.1227550297286255,
"density_atomic": 0.10988773801880461,
"volume": 291.20628540487365,
"volume_molar": 5.480266377827759,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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