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{
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"results": [
{
"id": "mp-767807",
"created_at": "2022-09-04T14:39:40.288711Z",
"structure_string": "Mn4 Co8 O16\n1.0\n5.799793 0.000000 0.000000\n-2.822922 -5.132311 0.000000\n-2.827917 1.387478 -9.617180\nMn Co O\n4 8 16\ndirect\n0.991173 0.741619 0.746473 Mn\n0.125495 0.819828 0.438828 Mn\n0.008666 0.261009 0.254531 Mn\n0.501262 0.999966 0.000377 Mn\n0.121610 0.311095 0.939652 Co\n0.869935 0.182776 0.561596 Co\n0.503286 0.751809 0.251230 Co\n0.493684 0.743641 0.746900 Co\n0.496435 0.248372 0.748521 Co\n0.505014 0.256406 0.252708 Co\n0.498372 0.500103 0.499130 Co\n0.878886 0.688123 0.060128 Co\n0.707049 0.366147 0.620835 O\n0.725677 0.831848 0.625233 O\n0.246321 0.637079 0.858643 O\n0.280648 0.125611 0.876632 O\n0.709973 0.094517 0.859530 O\n0.271468 0.895186 0.648949 O\n0.703238 0.595118 0.366401 O\n0.281984 0.400552 0.145155 O\n0.722227 0.602080 0.852390 O\n0.286661 0.400026 0.631582 O\n0.290872 0.906359 0.140039 O\n0.725328 0.103962 0.356663 O\n0.725310 0.878182 0.125636 O\n0.757333 0.364307 0.143502 O\n0.272628 0.173868 0.371613 O\n0.290462 0.629969 0.375675 O\n",
"nsites": 28,
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"elements": [
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"Co",
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],
"chemical_system": "Co-Mn-O",
"density": 5.494413186275921,
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"volume": 286.26826329703243,
"volume_molar": 6.1569563453409675,
"formula_full": "Mn4 Co8 O16",
"formula_reduced": "Mn(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -216.26784093,
"energy_per_atom": -7.723851461785714,
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"updated_at": "2021-11-28T01:34:27.078000Z",
"spacegroup": 1
},
{
"id": "mp-1216026",
"created_at": "2022-09-04T14:39:40.309196Z",
"structure_string": "Y1 Fe11 Re1\n1.0\n0.000000 0.000000 4.687994\n-4.235251 4.273887 2.343996\n-4.235251 -4.273887 -2.343996\nY Fe Re\n1 11 1\ndirect\n0.005119 0.994881 0.005119 Y\n0.728502 0.771498 0.228502 Fe\n0.271085 0.228915 0.771085 Fe\n0.498453 0.777123 0.774029 Fe\n0.498453 0.225971 0.222877 Fe\n0.500405 0.999034 0.499963 Fe\n0.000525 0.999034 0.499963 Fe\n0.500405 0.500037 0.000966 Fe\n0.000525 0.500037 0.000966 Fe\n0.360288 0.639712 0.360288 Fe\n0.999141 0.360183 0.358464 Fe\n0.999141 0.641536 0.639817 Fe\n0.637960 0.362040 0.637960 Re\n",
"nsites": 13,
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"elements": [
"Y",
"Fe",
"Re"
],
"chemical_system": "Fe-Re-Y",
"density": 8.70223533610879,
"density_atomic": 0.07659917998300163,
"volume": 169.71461055960222,
"volume_molar": 7.861886721680823,
"formula_full": "Y1 Fe11 Re1",
"formula_reduced": "YFe11Re",
"formula_anonymous": "ABC11",
"energy": -112.30024163,
"energy_per_atom": -8.638480125384616,
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"energy_uncorrected": -112.30024163,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.751000Z",
"spacegroup": 44
},
{
"id": "mp-1199729",
"created_at": "2022-09-04T14:39:40.326792Z",
"structure_string": "Li18 Mn36 O72\n1.0\n-0.000000 -0.000000 8.385543\n12.647236 -0.000000 4.192772\n-0.000000 12.677033 4.192772\nLi Mn O\n18 36 72\ndirect\n0.125000 0.750000 0.750000 Li\n0.875000 0.250000 0.250000 Li\n0.461393 0.750000 0.077214 Li\n0.788607 0.750000 0.422786 Li\n0.538607 0.250000 0.922786 Li\n0.211393 0.250000 0.577214 Li\n0.455712 0.088575 0.750000 Li\n0.794288 0.411425 0.750000 Li\n0.544288 0.911425 0.250000 Li\n0.205712 0.588575 0.250000 Li\n0.793446 0.083988 0.090788 Li\n0.122567 0.083988 0.409212 Li\n0.115766 0.416013 0.090788 Li\n0.468222 0.416013 0.409212 Li\n0.206554 0.916013 0.909212 Li\n0.877433 0.916013 0.590788 Li\n0.884234 0.583987 0.909212 Li\n0.531778 0.583987 0.590788 Li\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.833536 0.662397 0.669555 Mn\n0.504067 0.662397 0.830445 Mn\n0.496909 0.837603 0.669555 Mn\n0.665488 0.837603 0.830445 Mn\n0.166464 0.337603 0.330445 Mn\n0.495933 0.337603 0.169555 Mn\n0.503091 0.162397 0.330445 Mn\n0.334512 0.162397 0.169555 Mn\n0.835944 0.667104 0.160943 Mn\n0.496952 0.667104 0.339057 Mn\n0.003113 0.832896 0.160943 Mn\n0.163991 0.832896 0.339057 Mn\n0.164056 0.332896 0.839057 Mn\n0.503048 0.332896 0.660943 Mn\n0.996887 0.167104 0.839057 Mn\n0.836009 0.167104 0.660943 Mn\n0.834325 0.004799 0.835885 Mn\n0.160876 0.004799 0.664115 Mn\n0.329790 0.495201 0.835885 Mn\n0.175009 0.495201 0.664115 Mn\n0.165675 0.995201 0.164115 Mn\n0.839124 0.995201 0.335885 Mn\n0.670210 0.504799 0.164115 Mn\n0.824991 0.504799 0.335885 Mn\n0.843491 0.833863 0.990511 Mn\n0.322647 0.833863 0.509489 Mn\n0.165999 0.666137 0.990511 Mn\n0.167864 0.666137 0.509489 Mn\n0.156509 0.166137 0.009489 Mn\n0.677353 0.166137 0.490511 Mn\n0.834001 0.333863 0.009489 Mn\n0.832136 0.333863 0.490511 Mn\n0.895687 0.848541 0.837355 O\n0.255772 0.848541 0.662645 O\n0.266958 0.651459 0.837355 O\n0.081583 0.651459 0.662645 O\n0.104313 0.151459 0.162645 O\n0.744228 0.151459 0.337355 O\n0.733042 0.348541 0.162645 O\n0.918417 0.348541 0.337355 O\n0.935829 0.656575 0.514005 O\n0.407596 0.656575 0.985995 O\n0.550167 0.843425 0.514005 O\n0.606408 0.843425 0.985995 O\n0.064171 0.343425 0.485995 O\n0.592404 0.343425 0.014005 O\n0.449833 0.156575 0.485995 O\n0.393592 0.156575 0.014005 O\n0.608916 0.656474 0.163979 O\n0.734609 0.656474 0.336021 O\n0.227104 0.843526 0.163979 O\n0.929370 0.843526 0.336021 O\n0.391084 0.343526 0.836021 O\n0.265391 0.343526 0.663979 O\n0.772896 0.156474 0.836021 O\n0.070630 0.156474 0.663979 O\n0.599009 0.005610 0.846031 O\n0.395380 0.005610 0.653969 O\n0.554959 0.494390 0.846031 O\n0.950651 0.494390 0.653969 O\n0.400991 0.994390 0.153969 O\n0.604620 0.994390 0.346031 O\n0.445041 0.505610 0.153969 O\n0.049349 0.505610 0.346031 O\n0.249986 0.512938 0.512898 O\n0.237076 0.512938 0.987102 O\n0.237116 0.987062 0.512898 O\n0.775822 0.987062 0.987102 O\n0.750014 0.487062 0.487102 O\n0.762924 0.487062 0.012898 O\n0.762884 0.012938 0.487102 O\n0.224178 0.012938 0.012898 O\n0.916332 0.010097 0.681185 O\n0.073571 0.010097 0.818815 O\n0.402483 0.489903 0.681185 O\n0.107614 0.489903 0.818815 O\n0.083668 0.989903 0.318815 O\n0.926429 0.989903 0.181185 O\n0.597517 0.510097 0.318815 O\n0.892386 0.510097 0.181185 O\n0.779509 0.825915 0.145955 O\n0.394576 0.825915 0.354045 O\n0.074536 0.674085 0.145955 O\n0.251380 0.674085 0.354045 O\n0.220491 0.174085 0.854045 O\n0.605424 0.174085 0.645955 O\n0.925464 0.325915 0.854045 O\n0.748620 0.325915 0.645955 O\n0.930350 0.681447 0.989252 O\n0.388203 0.681447 0.510748 O\n0.080397 0.818553 0.989252 O\n0.101049 0.818553 0.510748 O\n0.069650 0.318553 0.010748 O\n0.611797 0.318553 0.489252 O\n0.919603 0.181447 0.010748 O\n0.898951 0.181447 0.489252 O\n0.738727 0.668084 0.822626 O\n0.593189 0.668084 0.677374 O\n0.438647 0.831916 0.822626 O\n0.729437 0.831916 0.677374 O\n0.261273 0.331916 0.177374 O\n0.406811 0.331916 0.322626 O\n0.561353 0.168084 0.177374 O\n0.270563 0.168084 0.322626 O\n",
"nsites": 126,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.0198595534880415,
"density_atomic": 0.09371866883399291,
"volume": 1344.4493137561324,
"volume_molar": 6.42576429533717,
"formula_full": "Li18 Mn36 O72",
"formula_reduced": "LiMn2O4",
"formula_anonymous": "AB2C4",
"energy": -978.6554275,
"energy_per_atom": -7.767106567460317,
"energy_above_hull": null,
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"energy_uncorrected": -869.1434275,
"band_gap": 0.0161999999999999,
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"is_magnetic": true,
"total_magnetization": 126.0000037,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.511000Z",
"spacegroup": 70
},
{
"id": "mp-1194398",
"created_at": "2022-09-04T14:39:40.341400Z",
"structure_string": "Ga4 H4 Se4 O16\n1.0\n0.000000 0.000000 -4.546573\n0.000000 -6.162347 0.000000\n-12.018200 0.000000 0.000000\nGa H Se O\n4 4 4 16\ndirect\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.389557 0.750000 0.084842 H\n0.110443 0.750000 0.584842 H\n0.610443 0.250000 0.915158 H\n0.889557 0.250000 0.415158 H\n0.479096 0.750000 0.831026 Se\n0.020904 0.750000 0.331026 Se\n0.520904 0.250000 0.168974 Se\n0.979096 0.250000 0.668974 Se\n0.743608 0.750000 0.944145 O\n0.756392 0.750000 0.444145 O\n0.256392 0.250000 0.055855 O\n0.243608 0.250000 0.555855 O\n0.174151 0.750000 0.080213 O\n0.325849 0.750000 0.580213 O\n0.825849 0.250000 0.919787 O\n0.674151 0.250000 0.419787 O\n0.275053 0.528131 0.868594 O\n0.224947 0.971869 0.368594 O\n0.724947 0.028131 0.131406 O\n0.775053 0.471869 0.631406 O\n0.724947 0.471869 0.131406 O\n0.775053 0.028131 0.631406 O\n0.275053 0.971869 0.868594 O\n0.224947 0.528131 0.368594 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"H",
"Se",
"O"
],
"chemical_system": "Ga-H-O-Se",
"density": 4.215223195335201,
"density_atomic": 0.08315498434370214,
"volume": 336.72064544283234,
"volume_molar": 7.242068298767104,
"formula_full": "Ga4 H4 Se4 O16",
"formula_reduced": "GaHSeO4",
"formula_anonymous": "ABCD4",
"energy": -163.86802903,
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"spacegroup": 62
},
{
"id": "mp-625532",
"created_at": "2022-09-04T14:39:40.408661Z",
"structure_string": "Mo2 H4 O8\n1.0\n-3.763144 0.000000 0.000000\n1.744255 6.111878 0.000000\n-0.255699 -3.011865 -6.990057\nMo H O\n2 4 8\ndirect\n0.275574 0.081922 0.213893 Mo\n0.724426 0.918078 0.786107 Mo\n0.025838 0.588925 0.144834 H\n0.974162 0.411075 0.855166 H\n0.498759 0.533293 0.312764 H\n0.501241 0.466707 0.687236 H\n0.325077 0.206395 0.459317 O\n0.674923 0.793605 0.540683 O\n0.236551 0.948532 0.868147 O\n0.763449 0.051468 0.131853 O\n0.121073 0.760390 0.178941 O\n0.878927 0.239610 0.821059 O\n0.407283 0.389876 0.193974 O\n0.592717 0.610124 0.806026 O\n",
"nsites": 14,
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"elements": [
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"H",
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],
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"density": 3.345516270936376,
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"volume": 160.77045139377006,
"volume_molar": 6.915587773871582,
"formula_full": "Mo2 H4 O8",
"formula_reduced": "Mo(HO2)2",
"formula_anonymous": "AB2C4",
"energy": -96.00532799,
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"total_magnetization": 4.1e-06,
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"updated_at": "2021-11-28T01:34:31.384000Z",
"spacegroup": 2
},
{
"id": "mp-757181",
"created_at": "2022-09-04T14:39:40.154286Z",
"structure_string": "Li4 Fe5 Sn1 O12\n1.0\n4.531174 2.644141 0.000000\n-4.531174 2.644141 0.000000\n0.000000 0.255295 10.359094\nLi Fe Sn O\n4 5 1 12\ndirect\n0.384564 0.857228 0.746003 Li\n0.142772 0.615436 0.253997 Li\n0.857228 0.384564 0.746003 Li\n0.615436 0.142772 0.253997 Li\n0.164383 0.835617 0.500000 Fe\n0.662872 0.337128 0.000000 Fe\n0.337128 0.662872 0.000000 Fe\n0.835617 0.164383 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Sn\n0.331271 0.981111 0.109060 O\n0.018889 0.668729 0.890940 O\n0.479728 0.833364 0.392908 O\n0.833364 0.479728 0.392908 O\n0.166636 0.520272 0.607092 O\n0.828350 0.828350 0.593175 O\n0.520272 0.166636 0.607092 O\n0.981111 0.331271 0.109060 O\n0.659751 0.659751 0.100481 O\n0.668729 0.018889 0.890940 O\n0.340249 0.340249 0.899519 O\n0.171650 0.171650 0.406825 O\n",
"nsites": 22,
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"elements": [
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"Sn",
"O"
],
"chemical_system": "Fe-Li-O-Sn",
"density": 4.132128453966011,
"density_atomic": 0.08862894121781238,
"volume": 248.2259146697163,
"volume_molar": 6.794779083730821,
"formula_full": "Li4 Fe5 Sn1 O12",
"formula_reduced": "Li4Fe5SnO12",
"formula_anonymous": "AB4C5D12",
"energy": -153.126565,
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"updated_at": "2021-11-28T01:34:27.314000Z",
"spacegroup": 12
},
{
"id": "mp-37620",
"created_at": "2022-09-04T14:39:40.167518Z",
"structure_string": "Li2 Mn2 O4\n1.0\n2.438017 2.985881 1.724035\n0.013008 -0.000949 5.155321\n2.439629 -2.987804 1.725101\nLi Mn O\n2 2 4\ndirect\n0.749654 0.499213 0.248541 Li\n0.498785 0.999685 0.498406 Li\n0.249471 0.499005 0.748696 Mn\n0.999450 0.998841 0.998800 Mn\n0.230597 0.536855 0.229756 O\n0.768556 0.460863 0.767748 O\n0.018365 0.960872 0.517790 O\n0.480368 0.036955 0.979733 O\n",
"nsites": 8,
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"elements": [
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"Mn",
"O"
],
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"density": 4.15852693063031,
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"volume": 74.9726197334456,
"volume_molar": 5.643695864759539,
"formula_full": "Li2 Mn2 O4",
"formula_reduced": "LiMnO2",
"formula_anonymous": "ABC2",
"energy": -59.099125,
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"updated_at": "2021-11-28T01:34:35.076000Z",
"spacegroup": 141
},
{
"id": "mp-1786455",
"created_at": "2022-09-04T14:39:40.178717Z",
"structure_string": "Ca2 Cu2 F10\n1.0\n5.199854 -0.002100 -1.955507\n-2.166365 5.058146 -0.679081\n-0.117932 0.016175 7.754715\nCa Cu F\n2 2 10\ndirect\n0.293101 0.541742 0.749641 Ca\n0.704654 0.455100 0.253394 Ca\n0.997987 0.002797 0.998068 Cu\n0.497650 0.999487 0.499451 Cu\n0.316981 0.071608 0.254034 F\n0.674083 0.932681 0.746210 F\n0.585727 0.749998 0.378227 F\n0.878133 0.214483 0.113790 F\n0.735254 0.693908 0.022289 F\n0.167328 0.712900 0.478169 F\n0.267107 0.308043 0.975435 F\n0.834995 0.280791 0.522778 F\n0.120966 0.793188 0.882026 F\n0.415069 0.253073 0.620660 F\n",
"nsites": 14,
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"elements": [
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"Cu",
"F"
],
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"density": 3.251193672975909,
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"volume": 202.88527045426156,
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"formula_full": "Ca2 Cu2 F10",
"formula_reduced": "CaCuF5",
"formula_anonymous": "ABC5",
"energy": -70.08585643,
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"spacegroup": 2
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{
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"elements": [
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],
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{
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{
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"created_at": "2022-09-04T14:39:40.192455Z",
"structure_string": "Ce6 Ga24 Os6\n1.0\n7.697111 0.000000 0.000000\n0.000000 8.884201 0.000000\n0.000000 0.000000 9.544897\nCe Ga Os\n6 24 6\ndirect\n0.163374 0.753561 0.250000 Ce\n0.163374 0.246439 0.250000 Ce\n0.836626 0.753561 0.750000 Ce\n0.836626 0.246439 0.750000 Ce\n0.677161 0.500000 0.250000 Ce\n0.322839 0.500000 0.750000 Ce\n0.000000 0.500000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.129947 0.000000 0.750000 Ga\n0.870053 0.000000 0.250000 Ga\n0.337548 0.000000 0.064453 Ga\n0.337548 0.000000 0.435547 Ga\n0.662452 0.000000 0.935547 Ga\n0.662452 0.000000 0.564453 Ga\n0.655930 0.500000 0.589627 Ga\n0.655930 0.500000 0.910373 Ga\n0.344070 0.500000 0.410373 Ga\n0.344070 0.500000 0.089627 Ga\n0.822473 0.761452 0.079468 Ga\n0.822473 0.238548 0.420532 Ga\n0.177527 0.761452 0.920532 Ga\n0.177527 0.238548 0.579468 Ga\n0.177527 0.238548 0.920532 Ga\n0.177527 0.761452 0.579468 Ga\n0.822473 0.238548 0.079468 Ga\n0.822473 0.761452 0.420532 Ga\n0.546333 0.842691 0.250000 Ga\n0.546333 0.157309 0.250000 Ga\n0.453667 0.842691 0.750000 Ga\n0.453667 0.157309 0.750000 Ga\n0.500000 0.739794 0.000000 Os\n0.500000 0.260206 0.500000 Os\n0.500000 0.260206 0.000000 Os\n0.500000 0.739794 0.500000 Os\n0.000000 0.000000 0.000000 Os\n0.000000 0.000000 0.500000 Os\n",
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],
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"volume": 652.7056490512354,
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"formula_full": "Ce6 Ga24 Os6",
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"updated_at": "2021-11-28T01:34:44.353000Z",
"spacegroup": 51
},
{
"id": "mp-556536",
"created_at": "2022-09-04T14:39:40.208085Z",
"structure_string": "Na2 Zr1 Cu2 S4\n1.0\n1.870231 6.872278 0.000000\n-1.870231 6.872278 0.000000\n0.000000 2.693194 6.558002\nNa Zr Cu S\n2 1 2 4\ndirect\n0.861475 0.861475 0.559594 Na\n0.138525 0.138525 0.440406 Na\n0.000000 0.000000 0.000000 Zr\n0.321251 0.321251 0.986381 Cu\n0.678749 0.678749 0.013619 Cu\n0.795806 0.795806 0.201159 S\n0.204194 0.204194 0.798841 S\n0.490120 0.490120 0.751218 S\n0.509880 0.509880 0.248782 S\n",
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"formula_full": "Na2 Zr1 Cu2 S4",
"formula_reduced": "Na2Zr(CuS2)2",
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]
}