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{
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"results": [
{
"id": "mp-1174362",
"created_at": "2022-09-04T14:46:22.973701Z",
"structure_string": "Li6 Mn3 Co1 O10\n1.0\n1.451060 12.169543 0.000000\n-1.451060 12.169543 0.000000\n0.000000 0.216478 5.199467\nLi Mn Co O\n6 3 1 10\ndirect\n0.504347 0.504347 0.501969 Li\n0.106954 0.106954 0.281705 Li\n0.694641 0.694641 0.102771 Li\n0.293942 0.293942 0.898409 Li\n0.897530 0.897530 0.707594 Li\n0.200089 0.200089 0.606202 Li\n0.001539 0.001539 0.988046 Mn\n0.796267 0.796267 0.424375 Mn\n0.399199 0.399199 0.204692 Mn\n0.609573 0.609573 0.764426 Co\n0.455459 0.455459 0.852656 O\n0.047531 0.047531 0.689511 O\n0.645177 0.645177 0.458968 O\n0.257443 0.257443 0.269205 O\n0.852387 0.852387 0.087805 O\n0.541818 0.541818 0.135513 O\n0.147307 0.147307 0.944422 O\n0.754594 0.754594 0.719963 O\n0.345392 0.345392 0.550097 O\n0.948811 0.948811 0.311668 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Co-Li-Mn-O",
"density": 3.846672263853597,
"density_atomic": 0.1089134546556411,
"volume": 183.63204126832014,
"volume_molar": 5.5292900028197645,
"formula_full": "Li6 Mn3 Co1 O10",
"formula_reduced": "Li6Mn3CoO10",
"formula_anonymous": "AB3C6D10",
"energy": -135.68379414,
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"updated_at": "2021-11-28T01:37:32.436000Z",
"spacegroup": 8
},
{
"id": "mp-1233708",
"created_at": "2022-09-04T14:46:22.996218Z",
"structure_string": "La4 Mg1 Ga2 Fe2 O12\n1.0\n-6.042861 0.061283 -0.202778\n-0.197273 0.282689 -5.688343\n0.111758 -8.433085 0.433558\nLa Mg Ga Fe O\n4 1 2 2 12\ndirect\n0.375874 0.459296 0.797768 La\n0.921888 0.054891 0.730418 La\n0.557972 0.522917 0.227275 La\n0.047257 0.965479 0.243779 La\n0.724821 0.623744 0.605172 Mg\n0.982566 0.465184 0.038144 Ga\n0.483258 0.043829 0.457516 Ga\n0.116357 0.493852 0.463836 Fe\n0.514075 0.978809 0.999014 Fe\n0.557853 0.827483 0.771518 O\n0.030392 0.632629 0.692414 O\n0.448741 0.119878 0.237310 O\n0.964319 0.384929 0.255995 O\n0.641562 0.300799 0.578854 O\n0.162548 0.204450 0.936158 O\n0.261036 0.664353 0.053941 O\n0.755343 0.841530 0.441619 O\n0.309732 0.742669 0.404437 O\n0.798453 0.753469 0.077153 O\n0.701125 0.296073 0.954072 O\n0.204351 0.183262 0.550274 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"La",
"Mg",
"Ga",
"Fe",
"O"
],
"chemical_system": "Fe-Ga-La-Mg-O",
"density": 5.882915459153033,
"density_atomic": 0.07272161811518373,
"volume": 288.7724523227483,
"volume_molar": 8.281087407133235,
"formula_full": "La4 Mg1 Ga2 Fe2 O12",
"formula_reduced": "La4MgGa2(FeO6)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -163.36121066,
"energy_per_atom": -7.77910526952381,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -150.60521066,
"band_gap": 2.5975,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.744000Z",
"spacegroup": 1
},
{
"id": "mp-1003314",
"created_at": "2022-09-04T14:46:22.998425Z",
"structure_string": "K1 Mn2 O4\n1.0\n3.052286 0.000000 0.000000\n-0.297217 5.153217 0.000000\n-0.146789 -1.731534 6.338800\nK Mn O\n1 2 4\ndirect\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.475885 0.791066 0.844931 O\n0.033982 0.260546 0.836263 O\n0.966018 0.739454 0.163737 O\n0.524115 0.208934 0.155069 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"K",
"Mn",
"O"
],
"chemical_system": "K-Mn-O",
"density": 3.5469974939700717,
"density_atomic": 0.07020811860754897,
"volume": 99.7035690292282,
"volume_molar": 8.577556099548412,
"formula_full": "K1 Mn2 O4",
"formula_reduced": "KMn2O4",
"formula_anonymous": "AB2C4",
"energy": -53.00058505,
"energy_per_atom": -7.571512149999999,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -46.91658505,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 7.0000567,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.522000Z",
"spacegroup": 2
},
{
"id": "mp-756113",
"created_at": "2022-09-04T14:46:23.000255Z",
"structure_string": "Li4 Fe4 F12\n1.0\n5.502934 0.000000 0.000000\n0.705732 6.544085 0.000000\n0.761051 0.724789 6.814319\nLi Fe F\n4 4 12\ndirect\n0.797659 0.694929 0.408927 Li\n0.699838 0.122623 0.767188 Li\n0.300162 0.877377 0.232812 Li\n0.202341 0.305071 0.591073 Li\n0.746335 0.598123 0.910710 Fe\n0.247473 0.794549 0.717715 Fe\n0.752527 0.205451 0.282285 Fe\n0.253665 0.401877 0.089290 Fe\n0.382294 0.692874 0.020350 F\n0.888509 0.871523 0.847891 F\n0.112847 0.481998 0.816029 F\n0.601401 0.640371 0.653871 F\n0.618715 0.930303 0.288348 F\n0.885165 0.240375 0.540266 F\n0.114835 0.759625 0.459734 F\n0.381285 0.069697 0.711652 F\n0.398599 0.359629 0.346129 F\n0.887153 0.518002 0.183971 F\n0.111491 0.128477 0.152109 F\n0.617706 0.307126 0.979650 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.2421424092395217,
"density_atomic": 0.0815012555990803,
"volume": 245.39499242053014,
"volume_molar": 7.389015930777828,
"formula_full": "Li4 Fe4 F12",
"formula_reduced": "LiFeF3",
"formula_anonymous": "ABC3",
"energy": -120.00917198,
"energy_per_atom": -6.000458599,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -105.44117197999998,
"band_gap": 0.0010999999999998,
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"is_magnetic": true,
"total_magnetization": 16.0000894,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.636000Z",
"spacegroup": 2
},
{
"id": "mp-1074066",
"created_at": "2022-09-04T14:46:22.980066Z",
"structure_string": "Mg18 Si10\n1.0\n7.183485 0.000000 0.000000\n-3.544201 -6.260400 0.000000\n-2.993614 1.067705 -12.806968\nMg Si\n18 10\ndirect\n0.922331 0.343331 0.375549 Mg\n0.132616 0.776790 0.517260 Mg\n0.406720 0.115202 0.376305 Mg\n0.717055 0.978064 0.534410 Mg\n0.674123 0.622937 0.368906 Mg\n0.400871 0.454863 0.543032 Mg\n0.895309 0.101873 0.865587 Mg\n0.778389 0.294594 0.057049 Mg\n0.451126 0.875809 0.936450 Mg\n0.207523 0.030153 0.052397 Mg\n0.363266 0.236724 0.851763 Mg\n0.518442 0.559681 0.053580 Mg\n0.087500 0.419360 0.694018 Mg\n0.003647 0.700574 0.217934 Mg\n0.585174 0.200408 0.689867 Mg\n0.535374 0.915435 0.216496 Mg\n0.938787 0.579008 0.863239 Mg\n0.216360 0.369399 0.216888 Mg\n0.216349 0.843365 0.739414 Si\n0.138613 0.089203 0.636574 Si\n0.979148 0.016804 0.332479 Si\n0.865096 0.974354 0.129013 Si\n0.494665 0.780424 0.693935 Si\n0.583663 0.326264 0.210339 Si\n0.619632 0.669814 0.856799 Si\n0.177670 0.631734 0.061766 Si\n0.337219 0.696240 0.379845 Si\n0.753307 0.397592 0.529327 Si\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.07108810470386,
"density_atomic": 0.048615463979224,
"volume": 575.9484268619941,
"volume_molar": 12.38729463236962,
"formula_full": "Mg18 Si10",
"formula_reduced": "Mg9Si5",
"formula_anonymous": "A5B9",
"energy": -82.75339878000001,
"energy_per_atom": -2.955478527857143,
"energy_above_hull": null,
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"energy_uncorrected": -83.46339878,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.613000Z",
"spacegroup": 1
},
{
"id": "mp-20129",
"created_at": "2022-09-04T14:46:22.981091Z",
"structure_string": "Ba4 Tb4 O12\n1.0\n6.257410 0.000000 0.000000\n0.000000 6.323942 0.000000\n0.000000 0.000000 8.801637\nBa Tb O\n4 4 12\ndirect\n0.994901 0.011134 0.250000 Ba\n0.494901 0.488866 0.250000 Ba\n0.505099 0.511134 0.750000 Ba\n0.005099 0.988866 0.750000 Ba\n0.000000 0.500000 0.000000 Tb\n0.500000 0.000000 0.500000 Tb\n0.500000 0.000000 0.000000 Tb\n0.000000 0.500000 0.500000 Tb\n0.755043 0.755072 0.547308 O\n0.255043 0.744928 0.952692 O\n0.744957 0.255072 0.452692 O\n0.244957 0.244928 0.047308 O\n0.244957 0.244928 0.452692 O\n0.744957 0.255072 0.047308 O\n0.255043 0.744928 0.547308 O\n0.755043 0.755072 0.952692 O\n0.503467 0.918990 0.250000 O\n0.003467 0.581010 0.250000 O\n0.996533 0.418990 0.750000 O\n0.496533 0.081010 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"Tb",
"O"
],
"chemical_system": "Ba-O-Tb",
"density": 6.565046223874112,
"density_atomic": 0.057422758612497564,
"volume": 348.29396015201496,
"volume_molar": 10.487376269466326,
"formula_full": "Ba4 Tb4 O12",
"formula_reduced": "BaTbO3",
"formula_anonymous": "ABC3",
"energy": -148.08929952,
"energy_per_atom": -7.404464976,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:33.721000Z",
"spacegroup": 62
},
{
"id": "mp-1224230",
"created_at": "2022-09-04T14:46:22.982303Z",
"structure_string": "Hf1 W2\n1.0\n-1.618201 -1.678340 1.678340\n-1.618201 1.678340 -1.678340\n1.618201 -4.879717 -4.879717\nHf W\n1 2\ndirect\n0.000000 0.000000 0.000000 Hf\n0.673282 0.673282 0.346563 W\n0.326718 0.326718 0.653437 W\n",
"nsites": 3,
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"elements": [
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"W"
],
"chemical_system": "Hf-W",
"density": 17.10841992524264,
"density_atomic": 0.05659189245469611,
"volume": 53.011127033816905,
"volume_molar": 10.641348961462889,
"formula_full": "Hf1 W2",
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"formula_anonymous": "AB2",
"energy": -35.58483054,
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"updated_at": "2021-11-28T01:37:31.044000Z",
"spacegroup": 69
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{
"id": "mp-561705",
"created_at": "2022-09-04T14:46:23.011782Z",
"structure_string": "Zn8 Co8 Te8 Br16 O24\n1.0\n7.806239 0.000000 0.000000\n0.000000 10.795403 0.000000\n0.000000 0.000000 16.439753\nZn Co Te Br O\n8 8 8 16 24\ndirect\n0.343566 0.996991 0.602268 Zn\n0.656434 0.496991 0.102268 Zn\n0.156434 0.003009 0.102268 Zn\n0.843566 0.503009 0.602268 Zn\n0.843566 0.996991 0.897732 Zn\n0.343566 0.503009 0.897732 Zn\n0.156434 0.496991 0.397732 Zn\n0.656434 0.003009 0.397732 Zn\n0.607523 0.771162 0.965024 Co\n0.392477 0.271162 0.465024 Co\n0.892477 0.271162 0.034976 Co\n0.607523 0.728838 0.534976 Co\n0.107523 0.728838 0.965024 Co\n0.892477 0.228838 0.465024 Co\n0.107523 0.771162 0.534976 Co\n0.392477 0.228838 0.034976 Co\n0.786898 0.971006 0.595953 Te\n0.286898 0.528994 0.595953 Te\n0.286898 0.971006 0.904047 Te\n0.213102 0.028994 0.404047 Te\n0.786898 0.528994 0.904047 Te\n0.713102 0.471006 0.404047 Te\n0.213102 0.471006 0.095953 Te\n0.713102 0.028994 0.095953 Te\n0.657094 0.908254 0.798150 Br\n0.157094 0.908254 0.701850 Br\n0.439369 0.291880 0.882470 Br\n0.439369 0.208120 0.617530 Br\n0.157094 0.591746 0.798150 Br\n0.342906 0.408254 0.298150 Br\n0.060631 0.791880 0.117530 Br\n0.560631 0.708120 0.117530 Br\n0.842906 0.091746 0.298150 Br\n0.560631 0.791880 0.382470 Br\n0.939369 0.208120 0.882470 Br\n0.342906 0.091746 0.201850 Br\n0.060631 0.708120 0.382470 Br\n0.657094 0.591746 0.701850 Br\n0.842906 0.408254 0.201850 Br\n0.939369 0.291880 0.617530 Br\n0.196770 0.944035 0.507128 O\n0.561017 0.591948 0.919106 O\n0.857423 0.687429 0.943059 O\n0.303230 0.444035 0.492872 O\n0.142577 0.187429 0.443059 O\n0.061017 0.591948 0.580894 O\n0.438983 0.091948 0.419106 O\n0.642577 0.312571 0.443059 O\n0.696770 0.555965 0.507128 O\n0.196770 0.555965 0.992872 O\n0.061017 0.908052 0.919106 O\n0.938983 0.408052 0.419106 O\n0.303230 0.055965 0.007128 O\n0.938983 0.091948 0.080894 O\n0.561017 0.908052 0.580894 O\n0.642577 0.187429 0.056941 O\n0.696770 0.944035 0.992872 O\n0.803230 0.444035 0.007128 O\n0.357423 0.812571 0.943059 O\n0.857423 0.812571 0.556941 O\n0.357423 0.687429 0.556941 O\n0.803230 0.055965 0.492872 O\n0.142577 0.312571 0.056941 O\n0.438983 0.408052 0.080894 O\n",
"nsites": 64,
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"elements": [
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"Co",
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"Br",
"O"
],
"chemical_system": "Br-Co-O-Te-Zn",
"density": 4.40842356096472,
"density_atomic": 0.046195958505529024,
"volume": 1385.4025778540795,
"volume_molar": 13.036077082975197,
"formula_full": "Zn8 Co8 Te8 Br16 O24",
"formula_reduced": "ZnCoTeBr2O3",
"formula_anonymous": "ABCD2E3",
"energy": -319.45959374999995,
"energy_per_atom": -4.991556152343749,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:32.410000Z",
"spacegroup": 56
},
{
"id": "mp-622210",
"created_at": "2022-09-04T14:46:23.017467Z",
"structure_string": "Ba2 La1 Cu3 O7\n1.0\n3.912033 0.000000 0.000000\n0.000000 3.978575 0.000000\n0.000000 0.000000 11.900925\nBa La Cu O\n2 1 3 7\ndirect\n0.000000 0.000000 0.179016 Ba\n0.000000 0.000000 0.820984 Ba\n0.000000 0.000000 0.500000 La\n0.500000 0.500000 0.344307 Cu\n0.500000 0.500000 0.655693 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.842396 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.366317 O\n0.000000 0.500000 0.630939 O\n0.500000 0.500000 0.157604 O\n0.500000 0.000000 0.633683 O\n0.000000 0.500000 0.369061 O\n",
"nsites": 13,
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"elements": [
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"Cu",
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],
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"density": 6.420495647479224,
"density_atomic": 0.07018310450876449,
"volume": 185.22976563934353,
"volume_molar": 8.580613243245677,
"formula_full": "Ba2 La1 Cu3 O7",
"formula_reduced": "Ba2LaCu3O7",
"formula_anonymous": "AB2C3D7",
"energy": -83.90344788,
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"spacegroup": 47
},
{
"id": "mp-1283194",
"created_at": "2022-09-04T14:46:23.027940Z",
"structure_string": "Na2 Co4 O6\n1.0\n0.020657 -0.001072 5.187772\n5.101778 2.965024 0.019648\n-5.100682 2.963245 -0.020898\nNa Co O\n2 4 6\ndirect\n0.994580 0.327460 0.326633 Na\n0.494521 0.672743 0.673022 Na\n0.018607 0.010950 0.670710 Co\n0.507735 0.995004 0.325827 Co\n0.518639 0.329592 0.988888 Co\n0.007826 0.674425 0.005178 Co\n0.465975 0.276584 0.286005 O\n0.965600 0.713960 0.723281 O\n0.396501 0.047140 0.654464 O\n0.896335 0.345543 0.952127 O\n0.377651 0.672869 0.066645 O\n0.877827 0.933729 0.327220 O\n",
"nsites": 12,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 3.9978760482387417,
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"volume": 156.88332389410033,
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