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{
"id": "mp-1046654",
"created_at": "2022-09-04T14:42:57.831190Z",
"structure_string": "Sr4 Cr2 S2 O6\n1.0\n3.993316 0.000000 0.000000\n0.000000 3.993316 0.000000\n0.000000 0.000000 14.668693\nSr Cr S O\n4 2 2 6\ndirect\n0.000000 0.500000 0.164672 Sr\n0.500000 0.000000 0.835328 Sr\n0.000000 0.500000 0.407882 Sr\n0.500000 0.000000 0.592118 Sr\n0.500000 0.000000 0.292720 Cr\n0.000000 0.500000 0.707280 Cr\n0.500000 0.000000 0.119830 S\n0.000000 0.500000 0.880170 S\n0.000000 0.000000 0.290018 O\n0.500000 0.500000 0.290018 O\n0.500000 0.500000 0.709982 O\n0.000000 0.000000 0.709982 O\n0.500000 0.000000 0.423463 O\n0.000000 0.500000 0.576537 O\n",
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"formula_full": "Sr4 Cr2 S2 O6",
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"spacegroup": 129
},
{
"id": "mp-560544",
"created_at": "2022-09-04T14:42:57.833949Z",
"structure_string": "Ba6 Zn10 In4 O22\n1.0\n0.000000 6.782814 6.782814\n6.782814 0.000000 6.782814\n6.782814 6.782814 0.000000\nBa Zn In O\n6 10 4 22\ndirect\n0.956775 0.543225 0.543225 Ba\n0.956775 0.543225 0.956775 Ba\n0.543225 0.543225 0.956775 Ba\n0.543225 0.956775 0.956775 Ba\n0.956775 0.956775 0.543225 Ba\n0.543225 0.956775 0.543225 Ba\n0.166998 0.499005 0.166998 Zn\n0.166998 0.166998 0.166998 Zn\n0.166998 0.166998 0.499005 Zn\n0.831641 0.168359 0.168359 Zn\n0.168359 0.831641 0.831641 Zn\n0.168359 0.168359 0.831641 Zn\n0.831641 0.168359 0.831641 Zn\n0.499005 0.166998 0.166998 Zn\n0.168359 0.831641 0.168359 Zn\n0.831641 0.831641 0.168359 Zn\n0.415326 0.754023 0.415326 In\n0.415326 0.415326 0.754023 In\n0.415326 0.415326 0.415326 In\n0.754023 0.415326 0.415326 In\n0.908082 0.908082 0.908082 O\n0.252503 0.252503 0.916395 O\n0.908082 0.275755 0.908082 O\n0.916395 0.252503 0.578599 O\n0.916395 0.578599 0.252503 O\n0.578599 0.916395 0.252503 O\n0.581340 0.255981 0.581340 O\n0.252503 0.916395 0.578599 O\n0.275755 0.908082 0.908082 O\n0.252503 0.252503 0.578599 O\n0.252503 0.578599 0.252503 O\n0.750000 0.750000 0.750000 O\n0.578599 0.252503 0.252503 O\n0.581340 0.581340 0.581340 O\n0.581340 0.581340 0.255981 O\n0.908082 0.908082 0.275755 O\n0.252503 0.916395 0.252503 O\n0.916395 0.252503 0.252503 O\n0.250000 0.250000 0.250000 O\n0.252503 0.578599 0.916395 O\n0.578599 0.252503 0.916395 O\n0.255981 0.581340 0.581340 O\n",
"nsites": 42,
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"elements": [
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],
"chemical_system": "Ba-In-O-Zn",
"density": 6.091077638976975,
"density_atomic": 0.06729604959085203,
"volume": 624.1079566386512,
"volume_molar": 8.948728486461746,
"formula_full": "Ba6 Zn10 In4 O22",
"formula_reduced": "Ba3Zn5In2O11",
"formula_anonymous": "A2B3C5D11",
"energy": -235.68150011,
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"energy_uncorrected": -220.56750011,
"band_gap": 1.6191,
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"is_magnetic": false,
"total_magnetization": 0.0003528,
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"updated_at": "2021-11-28T01:36:07.302000Z",
"spacegroup": 216
},
{
"id": "mp-1218553",
"created_at": "2022-09-04T14:42:57.837445Z",
"structure_string": "Sr6 Fe2 Ru2 O11\n1.0\n10.331584 2.755143 0.000000\n-10.331584 2.755143 0.000000\n0.000000 0.384753 5.498301\nSr Fe Ru O\n6 2 2 11\ndirect\n0.990443 0.483309 0.237407 Sr\n0.516691 0.009557 0.762593 Sr\n0.689893 0.821518 0.755426 Sr\n0.178482 0.310107 0.244574 Sr\n0.807028 0.678743 0.251057 Sr\n0.321257 0.192972 0.748943 Sr\n0.101876 0.403733 0.747239 Fe\n0.596267 0.898124 0.252761 Fe\n0.391647 0.085085 0.258935 Ru\n0.914915 0.608353 0.741065 Ru\n0.652426 0.347574 0.500000 O\n0.153711 0.846289 0.000000 O\n0.845166 0.154834 0.500000 O\n0.345111 0.654889 0.000000 O\n0.808766 0.696134 0.757400 O\n0.303866 0.191234 0.242600 O\n0.669191 0.778396 0.276283 O\n0.221604 0.330809 0.723717 O\n0.467666 0.971260 0.281593 O\n0.028740 0.532334 0.718407 O\n0.842454 0.157546 0.000000 O\n",
"nsites": 21,
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"elements": [
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"O"
],
"chemical_system": "Fe-O-Ru-Sr",
"density": 5.387385122379631,
"density_atomic": 0.06708875489484223,
"volume": 313.01818066107046,
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"formula_full": "Sr6 Fe2 Ru2 O11",
"formula_reduced": "Sr6Fe2Ru2O11",
"formula_anonymous": "A2B2C6D11",
"energy": -148.67188864,
"energy_per_atom": -7.079613744761905,
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"updated_at": "2021-11-28T01:35:56.921000Z",
"spacegroup": 5
},
{
"id": "mp-1176207",
"created_at": "2022-09-04T14:42:57.839236Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.015545 0.000000 0.000000\n1.063452 7.716960 0.000000\n0.049615 0.103567 12.505210\nLi Mn Co O\n9 2 5 16\ndirect\n0.189235 0.625908 0.061320 Li\n0.940400 0.119238 0.316144 Li\n0.684992 0.625136 0.557803 Li\n0.810989 0.375352 0.940248 Li\n0.562036 0.874040 0.190476 Li\n0.314298 0.374810 0.440369 Li\n0.441041 0.126086 0.809676 Li\n0.057361 0.879678 0.684397 Li\n0.500468 0.999139 0.499840 Li\n0.994692 0.998794 0.000439 Mn\n0.250126 0.499609 0.747649 Mn\n0.749071 0.502713 0.252211 Co\n0.624150 0.749628 0.873909 Co\n0.369344 0.251899 0.128311 Co\n0.120008 0.761091 0.378998 Co\n0.889028 0.237746 0.619369 Co\n0.621167 0.813870 0.023613 O\n0.333853 0.316397 0.275750 O\n0.103620 0.801122 0.516248 O\n0.250085 0.569182 0.898149 O\n0.941162 0.070751 0.149906 O\n0.746700 0.570148 0.397526 O\n0.870767 0.313281 0.768002 O\n0.491825 0.076265 0.652699 O\n0.793102 0.436189 0.104057 O\n0.516640 0.922688 0.346931 O\n0.263234 0.428323 0.599953 O\n0.365730 0.188101 0.976780 O\n0.172001 0.684507 0.232052 O\n0.897220 0.196687 0.482382 O\n0.005283 0.926897 0.850462 O\n0.630372 0.684726 0.724330 O\n",
"nsites": 32,
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"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.125581991719113,
"density_atomic": 0.109963087744015,
"volume": 291.0067428671461,
"volume_molar": 5.476511148922125,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.30567601,
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"updated_at": "2021-11-28T01:35:58.035000Z",
"spacegroup": 1
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{
"id": "mp-1228478",
"created_at": "2022-09-04T14:42:57.896696Z",
"structure_string": "Ba12 Ti9 Pt3 O36\n1.0\n2.893223 -5.011209 0.000000\n2.893223 5.011209 0.000000\n0.000000 0.000000 28.458366\nBa Ti Pt O\n12 9 3 36\ndirect\n0.000000 0.000000 0.206152 Ba\n0.000000 0.000000 0.702583 Ba\n0.666667 0.333333 0.295247 Ba\n0.666667 0.333333 0.795996 Ba\n0.666667 0.333333 0.453281 Ba\n0.666667 0.333333 0.953050 Ba\n0.000000 0.000000 0.047772 Ba\n0.000000 0.000000 0.548362 Ba\n0.333333 0.666667 0.373646 Ba\n0.333333 0.666667 0.873677 Ba\n0.333333 0.666667 0.128394 Ba\n0.333333 0.666667 0.625309 Ba\n0.666667 0.333333 0.673954 Ti\n0.666667 0.333333 0.076960 Ti\n0.666667 0.333333 0.578628 Ti\n0.000000 0.000000 0.425705 Ti\n0.000000 0.000000 0.925497 Ti\n0.333333 0.666667 0.251400 Ti\n0.333333 0.666667 0.750752 Ti\n0.333333 0.666667 0.001533 Ti\n0.333333 0.666667 0.501445 Ti\n0.000000 0.000000 0.329937 Pt\n0.000000 0.000000 0.829206 Pt\n0.666667 0.333333 0.169947 Pt\n0.170952 0.341903 0.289142 O\n0.170553 0.341107 0.788495 O\n0.170952 0.829048 0.289142 O\n0.170553 0.829447 0.788495 O\n0.658097 0.829048 0.289142 O\n0.658893 0.829447 0.788495 O\n0.496898 0.993796 0.209857 O\n0.499619 0.999239 0.708809 O\n0.496898 0.503102 0.209857 O\n0.499619 0.500381 0.708809 O\n0.006204 0.503102 0.209857 O\n0.000761 0.500381 0.708809 O\n0.498714 0.997429 0.039098 O\n0.498152 0.996303 0.539650 O\n0.498714 0.501286 0.039098 O\n0.498152 0.501848 0.539650 O\n0.002571 0.501286 0.039098 O\n0.003697 0.501848 0.539650 O\n0.166911 0.333821 0.459876 O\n0.166773 0.333547 0.959864 O\n0.166911 0.833089 0.459876 O\n0.166773 0.833227 0.959864 O\n0.666179 0.833089 0.459876 O\n0.666453 0.833227 0.959864 O\n0.304010 0.152005 0.376275 O\n0.303507 0.151754 0.876082 O\n0.847995 0.695990 0.376275 O\n0.848246 0.696493 0.876082 O\n0.847995 0.152005 0.376275 O\n0.848246 0.151754 0.876082 O\n0.361026 0.180513 0.122464 O\n0.369679 0.184840 0.624242 O\n0.819487 0.638974 0.122464 O\n0.815160 0.630321 0.624242 O\n0.819487 0.180513 0.122464 O\n0.815160 0.184840 0.624242 O\n",
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],
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"density": 6.519646016222661,
"density_atomic": 0.07270878196478936,
"volume": 825.2098079301641,
"volume_molar": 8.282549366480021,
"formula_full": "Ba12 Ti9 Pt3 O36",
"formula_reduced": "Ba4Ti3PtO12",
"formula_anonymous": "AB3C4D12",
"energy": -476.21579173,
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"updated_at": "2021-11-28T01:35:59.487000Z",
"spacegroup": 156
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{
"id": "mp-1225249",
"created_at": "2022-09-04T14:42:58.162890Z",
"structure_string": "Eu1 Al3 Si1\n1.0\n-2.172587 2.172587 5.430339\n2.172587 -2.172587 5.430339\n2.172587 2.172587 -5.430339\nEu Al Si\n1 3 1\ndirect\n0.998572 0.998572 0.000000 Eu\n0.751556 0.251556 0.500000 Al\n0.251556 0.751556 0.500000 Al\n0.615168 0.615168 0.000000 Al\n0.383149 0.383149 0.000000 Si\n",
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"formula_full": "Eu1 Al3 Si1",
"formula_reduced": "EuAl3Si",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:36:00.737000Z",
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{
"id": "mp-1235351",
"created_at": "2022-09-04T14:42:57.847794Z",
"structure_string": "Li1 Co6 O2 F10\n1.0\n4.859814 -0.125890 0.011684\n-0.126062 4.842203 0.016829\n0.028651 0.037671 9.279497\nLi Co O F\n1 6 2 10\ndirect\n0.487688 0.995896 0.014582 Li\n0.974106 0.947828 0.997107 Co\n0.027620 0.038687 0.325156 Co\n0.999655 0.004103 0.659792 Co\n0.501731 0.496665 0.167315 Co\n0.509352 0.498963 0.832529 Co\n0.495741 0.505557 0.486598 Co\n0.316366 0.336034 0.316917 O\n0.677243 0.663006 0.006857 O\n0.228259 0.823877 0.157233 F\n0.216936 0.825720 0.833147 F\n0.217622 0.834603 0.495029 F\n0.270310 0.297214 0.003852 F\n0.287737 0.326047 0.667455 F\n0.714100 0.681529 0.659077 F\n0.727590 0.703347 0.317711 F\n0.767313 0.169952 0.151236 F\n0.760247 0.151914 0.835941 F\n0.806494 0.199059 0.493896 F\n",
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"formula_full": "Li1 Co6 O2 F10",
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{
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