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{
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{
"id": "mp-1046360",
"created_at": "2022-09-04T14:42:59.851677Z",
"structure_string": "Ca8 Ti10 Te6 O36\n1.0\n5.153117 7.390674 0.000000\n-5.153117 7.390674 0.000000\n0.000000 1.068222 11.602920\nCa Ti Te O\n8 10 6 36\ndirect\n0.934861 0.643375 0.359154 Ca\n0.272461 0.625724 0.536469 Ca\n0.356625 0.065139 0.140846 Ca\n0.374276 0.727539 0.963531 Ca\n0.625724 0.272461 0.036469 Ca\n0.643375 0.934861 0.859154 Ca\n0.065139 0.356625 0.640846 Ca\n0.727539 0.374276 0.463531 Ca\n0.014021 0.689133 0.814879 Ti\n0.689133 0.014021 0.314879 Ti\n0.451596 0.875205 0.428250 Ti\n0.875205 0.451596 0.928250 Ti\n0.124795 0.548404 0.071750 Ti\n0.878069 0.121931 0.750000 Ti\n0.121931 0.878069 0.250000 Ti\n0.548404 0.124795 0.571750 Ti\n0.985979 0.310867 0.185121 Ti\n0.310867 0.985979 0.685121 Ti\n0.349940 0.342955 0.851741 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.342955 0.349940 0.351741 Te\n0.650060 0.657045 0.148259 Te\n0.657045 0.650060 0.648259 Te\n0.443988 0.155324 0.947241 O\n0.096751 0.738276 0.950223 O\n0.132105 0.661677 0.191665 O\n0.075102 0.109297 0.239452 O\n0.261724 0.903249 0.549777 O\n0.890703 0.924898 0.260548 O\n0.470513 0.348454 0.485645 O\n0.778324 0.101113 0.905259 O\n0.221676 0.898887 0.094741 O\n0.658549 0.815979 0.345159 O\n0.148150 0.576500 0.701348 O\n0.341451 0.184021 0.654841 O\n0.903249 0.261724 0.049777 O\n0.087998 0.451559 0.912169 O\n0.423500 0.851850 0.798652 O\n0.529487 0.651546 0.514355 O\n0.851850 0.423500 0.298652 O\n0.548441 0.912002 0.587831 O\n0.338323 0.867895 0.308335 O\n0.576500 0.148150 0.201348 O\n0.155324 0.443988 0.447241 O\n0.912002 0.548441 0.087831 O\n0.898887 0.221676 0.594741 O\n0.348454 0.470513 0.985645 O\n0.867895 0.338323 0.808335 O\n0.109297 0.075102 0.739452 O\n0.815979 0.658549 0.845159 O\n0.651546 0.529487 0.014355 O\n0.738276 0.096751 0.450223 O\n0.451559 0.087998 0.412169 O\n0.556012 0.844676 0.052759 O\n0.924898 0.890703 0.760548 O\n0.101113 0.778324 0.405259 O\n0.184021 0.341451 0.154841 O\n0.661677 0.132105 0.691665 O\n0.844676 0.556012 0.552759 O\n",
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"elements": [
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"O"
],
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"density": 4.02243039769793,
"density_atomic": 0.06788907753851436,
"volume": 883.7945981216377,
"volume_molar": 8.870559121360223,
"formula_full": "Ca8 Ti10 Te6 O36",
"formula_reduced": "Ca4Ti5(TeO6)3",
"formula_anonymous": "A3B4C5D18",
"energy": -463.37785206,
"energy_per_atom": -7.722964201,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.263000Z",
"spacegroup": 15
},
{
"id": "mp-581229",
"created_at": "2022-09-04T14:40:37.849115Z",
"structure_string": "Gd12 Ge12 O42\n1.0\n6.858147 0.000000 0.000000\n0.258610 6.920457 0.000000\n1.414346 0.405197 18.621197\nGd Ge O\n12 12 42\ndirect\n0.098797 0.107161 0.089493 Gd\n0.197327 0.370265 0.908031 Gd\n0.118484 0.448190 0.410444 Gd\n0.485822 0.461959 0.738886 Gd\n0.988731 0.199669 0.738714 Gd\n0.890698 0.578937 0.587528 Gd\n0.012668 0.804409 0.259057 Gd\n0.805605 0.628314 0.091228 Gd\n0.903914 0.892599 0.909786 Gd\n0.388452 0.858697 0.600261 Gd\n0.519578 0.544956 0.261924 Gd\n0.596358 0.130725 0.393627 Gd\n0.700634 0.388647 0.916315 Ge\n0.122645 0.956044 0.444361 Ge\n0.805169 0.082244 0.557327 Ge\n0.303542 0.609890 0.082930 Ge\n0.989370 0.335921 0.257492 Ge\n0.377768 0.347552 0.580285 Ge\n0.629604 0.659666 0.420554 Ge\n0.647851 0.140297 0.059236 Ge\n0.520757 0.005384 0.211406 Ge\n0.013200 0.666103 0.743781 Ge\n0.481609 0.996476 0.786659 Ge\n0.356030 0.857924 0.939487 Ge\n0.818256 0.292503 0.090068 O\n0.175425 0.425750 0.045305 O\n0.549278 0.251341 0.982238 O\n0.705504 0.784585 0.337073 O\n0.455088 0.744960 0.016231 O\n0.829938 0.571713 0.954039 O\n0.446611 0.801954 0.732329 O\n0.150279 0.481040 0.787525 O\n0.550979 0.197968 0.267757 O\n0.193456 0.053563 0.968066 O\n0.194355 0.448791 0.528834 O\n0.651227 0.165574 0.753266 O\n0.491409 0.541431 0.137405 O\n0.489069 0.837846 0.468319 O\n0.263303 0.144959 0.407245 O\n0.125262 0.703300 0.657449 O\n0.810309 0.944698 0.031029 O\n0.560109 0.909249 0.877431 O\n0.852219 0.519014 0.212141 O\n0.182169 0.489622 0.279267 O\n0.297007 0.211200 0.658943 O\n0.484229 0.471221 0.388685 O\n0.940060 0.878984 0.787483 O\n0.111350 0.768843 0.118759 O\n0.889695 0.245578 0.615750 O\n0.103254 0.779195 0.380510 O\n0.892135 0.230165 0.879869 O\n0.519489 0.535542 0.611990 O\n0.264470 0.128926 0.815009 O\n0.442660 0.091236 0.121106 O\n0.739656 0.876023 0.182970 O\n0.547145 0.180978 0.532604 O\n0.724016 0.869511 0.599294 O\n0.352345 0.836561 0.245228 O\n0.064530 0.125977 0.211739 O\n0.819495 0.516335 0.721614 O\n0.512022 0.460109 0.862627 O\n0.876645 0.088385 0.461980 O\n0.112733 0.898697 0.536868 O\n0.820107 0.554946 0.469764 O\n0.878906 0.293803 0.343698 O\n0.184292 0.706857 0.908780 O\n",
"nsites": 66,
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"elements": [
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"O"
],
"chemical_system": "Gd-Ge-O",
"density": 6.445801974604361,
"density_atomic": 0.0746783608140196,
"volume": 883.7901539425544,
"volume_molar": 8.064104105066866,
"formula_full": "Gd12 Ge12 O42",
"formula_reduced": "Gd2Ge2O7",
"formula_anonymous": "A2B2C7",
"energy": -629.88508318,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.890000Z",
"spacegroup": 1
},
{
"id": "mp-1097117",
"created_at": "2022-09-04T14:40:42.954247Z",
"structure_string": "Mg1 Cd1 Rh2\n1.0\n-5.148021 5.495418 7.809901\n5.148021 -5.495418 7.809901\n5.148021 5.495418 -7.809901\nMg Cd Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Cd\n0.000000 0.241884 0.241884 Rh\n0.000000 0.758116 0.758116 Rh\n",
"nsites": 4,
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"elements": [
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"Cd",
"Rh"
],
"chemical_system": "Cd-Mg-Rh",
"density": 0.64357230469422,
"density_atomic": 0.004525988327279957,
"volume": 883.7848687965867,
"volume_molar": 133.05692203627942,
"formula_full": "Mg1 Cd1 Rh2",
"formula_reduced": "MgCdRh2",
"formula_anonymous": "ABC2",
"energy": -8.68705191,
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"updated_at": "2021-11-28T01:35:06.974000Z",
"spacegroup": 71
},
{
"id": "mp-1195412",
"created_at": "2022-09-04T14:48:23.004188Z",
"structure_string": "Ca16 Co16 O40\n1.0\n5.366561 0.000000 0.000000\n0.000000 11.145958 0.000000\n0.000000 0.019430 14.774814\nCa Co O\n16 16 40\ndirect\n0.986757 0.760795 0.605116 Ca\n0.986757 0.739205 0.394884 Ca\n0.013243 0.239205 0.394884 Ca\n0.013243 0.260795 0.605116 Ca\n0.983616 0.763007 0.889921 Ca\n0.983616 0.736993 0.110079 Ca\n0.016384 0.236993 0.110079 Ca\n0.016384 0.263007 0.889921 Ca\n0.514196 0.989305 0.890126 Ca\n0.514196 0.510695 0.109874 Ca\n0.485804 0.010695 0.109874 Ca\n0.485804 0.489305 0.890126 Ca\n0.512650 0.989261 0.605084 Ca\n0.512650 0.510739 0.394916 Ca\n0.487350 0.010739 0.394916 Ca\n0.487350 0.489261 0.605084 Ca\n0.447399 0.717003 0.746000 Co\n0.447399 0.782997 0.254000 Co\n0.552601 0.282997 0.254000 Co\n0.552601 0.217003 0.746000 Co\n0.954426 0.530992 0.747356 Co\n0.954426 0.969008 0.252644 Co\n0.045574 0.469008 0.252644 Co\n0.045574 0.030992 0.747356 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.493925 0.750000 0.000000 Co\n0.506075 0.250000 0.000000 Co\n0.494194 0.750000 0.500000 Co\n0.505806 0.250000 0.500000 Co\n0.591355 0.558050 0.748229 O\n0.591355 0.941950 0.251771 O\n0.408645 0.441950 0.251771 O\n0.408645 0.058050 0.748229 O\n0.086720 0.692823 0.748439 O\n0.086720 0.807177 0.251561 O\n0.913280 0.307177 0.251561 O\n0.913280 0.192823 0.748439 O\n0.515781 0.785127 0.854209 O\n0.515781 0.714873 0.145791 O\n0.484219 0.214873 0.145791 O\n0.484219 0.285127 0.854209 O\n0.503988 0.779184 0.633478 O\n0.503988 0.720816 0.366522 O\n0.496012 0.220816 0.366522 O\n0.496012 0.279184 0.633478 O\n0.023722 0.469229 0.636552 O\n0.023722 0.030771 0.363448 O\n0.976278 0.530771 0.363448 O\n0.976278 0.969229 0.636552 O\n0.760468 0.373492 0.486309 O\n0.760468 0.126508 0.513691 O\n0.239532 0.626508 0.513691 O\n0.239532 0.873492 0.486309 O\n0.745023 0.621851 0.516839 O\n0.745023 0.878149 0.483161 O\n0.254977 0.378149 0.483161 O\n0.254977 0.121851 0.516839 O\n0.753299 0.369301 0.010898 O\n0.753299 0.130699 0.989102 O\n0.246701 0.630699 0.989102 O\n0.246701 0.869301 0.010898 O\n0.739486 0.628321 0.984531 O\n0.739486 0.871679 0.015469 O\n0.260514 0.371679 0.015469 O\n0.260514 0.128321 0.984531 O\n0.024450 0.469201 0.858200 O\n0.024450 0.030799 0.141800 O\n0.975550 0.530799 0.141800 O\n0.975550 0.969201 0.858200 O\n",
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"elements": [
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"Co",
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],
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"density": 4.179060667825367,
"density_atomic": 0.08146986595225963,
"volume": 883.7623476905085,
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"formula_full": "Ca16 Co16 O40",
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"energy": -500.44902717,
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"spacegroup": 13
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{
"id": "mp-1093615",
"created_at": "2022-09-04T14:42:55.356594Z",
"structure_string": "Hf2 Mn1 Os1\n1.0\n-4.918019 5.729598 7.840694\n4.918019 -5.729598 7.840694\n4.918019 5.729598 -7.840694\nHf Mn Os\n2 1 1\ndirect\n0.000000 0.266399 0.266399 Hf\n0.000000 0.733601 0.733601 Hf\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Os\n",
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"formula_full": "Hf2 Mn1 Os1",
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{
"id": "mp-1203283",
"created_at": "2022-09-04T14:39:14.329145Z",
"structure_string": "Sc1 Ga40 Mo8\n1.0\n6.523956 -7.084750 0.000000\n6.523956 7.084750 0.000000\n-1.169792 0.000000 9.559669\nSc Ga Mo\n1 40 8\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.268665 0.636747 0.611681 Ga\n0.611681 0.268665 0.636747 Ga\n0.636747 0.611681 0.268665 Ga\n0.731335 0.363253 0.388319 Ga\n0.388319 0.731335 0.363253 Ga\n0.363253 0.388319 0.731335 Ga\n0.676039 0.779040 0.537058 Ga\n0.537058 0.676039 0.779040 Ga\n0.779040 0.537058 0.676039 Ga\n0.323961 0.220960 0.462942 Ga\n0.462942 0.323961 0.220960 Ga\n0.220960 0.462942 0.323961 Ga\n0.780060 0.072056 0.451902 Ga\n0.451902 0.780060 0.072056 Ga\n0.072056 0.451902 0.780060 Ga\n0.219940 0.927944 0.548098 Ga\n0.548098 0.219940 0.927944 Ga\n0.927944 0.548098 0.219940 Ga\n0.967046 0.785544 0.598244 Ga\n0.598244 0.967046 0.785544 Ga\n0.785544 0.598244 0.967046 Ga\n0.032954 0.214456 0.401756 Ga\n0.401756 0.032954 0.214456 Ga\n0.214456 0.401756 0.032954 Ga\n0.054454 0.732211 0.870080 Ga\n0.870080 0.054454 0.732211 Ga\n0.732211 0.870080 0.054454 Ga\n0.945546 0.267789 0.129920 Ga\n0.129920 0.945546 0.267789 Ga\n0.267789 0.129920 0.945546 Ga\n0.122892 0.174077 0.684532 Ga\n0.684532 0.122892 0.174077 Ga\n0.174077 0.684532 0.122892 Ga\n0.877108 0.825923 0.315468 Ga\n0.315468 0.877108 0.825923 Ga\n0.825923 0.315468 0.877108 Ga\n0.798753 0.798753 0.798753 Mo\n0.201247 0.201247 0.201247 Mo\n0.293748 0.611294 0.887458 Mo\n0.887458 0.293748 0.611294 Mo\n0.611294 0.887458 0.293748 Mo\n0.706252 0.388706 0.112542 Mo\n0.112542 0.706252 0.388706 Mo\n0.388706 0.112542 0.706252 Mo\n",
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"volume": 883.7072217861265,
"volume_molar": 10.860835265764475,
"formula_full": "Sc1 Ga40 Mo8",
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{
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],
"chemical_system": "As-Fe-Li",
"density": 5.163363521961083,
"density_atomic": 0.06677956713800398,
"volume": 883.5037801019728,
"volume_molar": 9.017939196213844,
"formula_full": "Li19 Fe20 As20",
"formula_reduced": "Li19(FeAs)20",
"formula_anonymous": "A19B20C20",
"energy": -323.87189758,
"energy_per_atom": -5.4893541962711865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.87189758,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.666466,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.758000Z",
"spacegroup": 1
}
]
}