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{
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{
"id": "mp-770839",
"created_at": "2022-09-04T14:41:31.216864Z",
"structure_string": "Li4 Cr4 C8 O24\n1.0\n2.333577 1.038756 -3.906114\n2.333106 19.931353 3.906616\n2.333202 -1.038789 3.905854\nLi Cr C O\n4 4 8 24\ndirect\n0.000000 0.000002 0.999992 Li\n0.500000 0.250000 0.249991 Li\n0.000002 0.499998 0.499990 Li\n0.500001 0.749999 0.749992 Li\n0.250012 0.624991 0.125001 Cr\n0.750025 0.874993 0.375022 Cr\n0.250011 0.125014 0.625004 Cr\n0.749948 0.375006 0.875011 Cr\n0.878394 0.182748 0.939182 C\n0.378319 0.432739 0.189193 C\n0.878359 0.682753 0.439171 C\n0.378378 0.932737 0.689203 C\n0.621677 0.067259 0.310813 C\n0.121611 0.317249 0.560831 C\n0.621633 0.567262 0.810803 C\n0.121654 0.817247 0.060841 C\n0.907354 0.066565 0.326502 O\n0.407388 0.316583 0.576572 O\n0.907304 0.566599 0.826569 O\n0.407301 0.816561 0.076522 O\n0.147546 0.183414 0.224114 O\n0.647498 0.433430 0.473996 O\n0.147442 0.683457 0.723898 O\n0.647451 0.933411 0.973992 O\n0.893343 0.183406 0.669122 O\n0.393121 0.433440 0.919105 O\n0.893142 0.683455 0.169158 O\n0.393241 0.933412 0.419206 O\n0.606888 0.066553 0.580892 O\n0.106673 0.316587 0.830870 O\n0.606711 0.566598 0.080770 O\n0.106808 0.816557 0.330829 O\n0.352512 0.066557 0.026032 O\n0.852457 0.316574 0.275913 O\n0.352560 0.566595 0.525990 O\n0.852548 0.816551 0.776062 O\n0.592611 0.183411 0.923411 O\n0.092643 0.433427 0.173477 O\n0.592728 0.683451 0.423501 O\n0.092707 0.933409 0.673454 O\n",
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"volume_molar": 5.754984694137715,
"formula_full": "Li4 Cr4 C8 O24",
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"formula_anonymous": "ABC2D6",
"energy": -322.57383772,
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"updated_at": "2021-11-28T01:35:23.790000Z",
"spacegroup": 148
},
{
"id": "mp-1078716",
"created_at": "2022-09-04T14:44:20.568412Z",
"structure_string": "Sr2 Mo2 O6\n1.0\n-2.831240 2.890365 4.119332\n2.831240 -2.890365 4.119332\n2.831240 2.890365 -4.119332\nSr Mo O\n2 2 6\ndirect\n0.245214 0.750000 0.495214 Sr\n0.754786 0.250000 0.504786 Sr\n0.500000 0.500000 0.000000 Mo\n0.000000 0.000000 0.000000 Mo\n0.677291 0.750000 0.927291 O\n0.322709 0.250000 0.072709 O\n0.206968 0.206968 0.500000 O\n0.793032 0.293032 0.000000 O\n0.206968 0.706968 0.000000 O\n0.793032 0.793032 0.500000 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.703259021289619,
"density_atomic": 0.07416241063545818,
"volume": 134.83919837981705,
"volume_molar": 8.120206326088223,
"formula_full": "Sr2 Mo2 O6",
"formula_reduced": "SrMoO3",
"formula_anonymous": "ABC3",
"energy": -80.64238283,
"energy_per_atom": -8.064238283,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:26.635000Z",
"spacegroup": 74
},
{
"id": "mp-555752",
"created_at": "2022-09-04T14:43:16.557007Z",
"structure_string": "Na2 Fe4 Mo6 O24\n1.0\n7.065290 0.000000 0.000000\n1.119319 6.977818 0.000000\n1.180736 1.798333 11.149726\nNa Fe Mo O\n2 4 6 24\ndirect\n0.145170 0.408413 0.174353 Na\n0.854830 0.591587 0.825647 Na\n0.813732 0.169239 0.509508 Fe\n0.771678 0.778398 0.115687 Fe\n0.228322 0.221602 0.884313 Fe\n0.186268 0.830761 0.490492 Fe\n0.273979 0.295257 0.547002 Mo\n0.726021 0.704743 0.452998 Mo\n0.295547 0.714084 0.811402 Mo\n0.704453 0.285916 0.188598 Mo\n0.241492 0.900499 0.146935 Mo\n0.758508 0.099501 0.853065 Mo\n0.208041 0.536513 0.472066 O\n0.875380 0.867399 0.494985 O\n0.484479 0.789040 0.495018 O\n0.811353 0.851996 0.932781 O\n0.541498 0.655145 0.771772 O\n0.248521 0.292038 0.707983 O\n0.162979 0.762558 0.681678 O\n0.837021 0.237442 0.318322 O\n0.458502 0.344855 0.228228 O\n0.124620 0.132601 0.505015 O\n0.516558 0.205065 0.891825 O\n0.799001 0.494769 0.094050 O\n0.791959 0.463487 0.527934 O\n0.200999 0.505231 0.905950 O\n0.751479 0.707962 0.292017 O\n0.779318 0.081187 0.699685 O\n0.255973 0.931985 0.882876 O\n0.067586 0.746959 0.125903 O\n0.932414 0.253041 0.874097 O\n0.188647 0.148004 0.067219 O\n0.744027 0.068015 0.117124 O\n0.483442 0.794935 0.108175 O\n0.515521 0.210960 0.504982 O\n0.220682 0.918813 0.300315 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Fe-Mo-Na-O",
"density": 3.7126319997371438,
"density_atomic": 0.06549206371617664,
"volume": 549.684922985683,
"volume_molar": 9.195222166304283,
"formula_full": "Na2 Fe4 Mo6 O24",
"formula_reduced": "NaFe2(MoO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -290.31092496,
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"updated_at": "2021-11-28T01:36:01.608000Z",
"spacegroup": 2
},
{
"id": "mp-1102681",
"created_at": "2022-09-04T14:42:07.208564Z",
"structure_string": "C4 N8\n1.0\n-3.236935 3.236935 1.717771\n3.236935 -3.236935 1.717771\n3.236935 3.236935 -1.717771\nC N\n4 8\ndirect\n0.125000 0.932095 0.307095 C\n0.625000 0.817905 0.692905 C\n0.067905 0.375000 0.192905 C\n0.182095 0.875000 0.807095 C\n0.846769 0.466373 0.242453 N\n0.403231 0.145684 0.119604 N\n0.223920 0.604316 0.757547 N\n0.026080 0.283627 0.880396 N\n0.533627 0.776080 0.380396 N\n0.716373 0.596769 0.742453 N\n0.395684 0.153231 0.619604 N\n0.854316 0.973920 0.257547 N\n",
"nsites": 12,
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"elements": [
"C",
"N"
],
"chemical_system": "C-N",
"density": 3.6926440724800234,
"density_atomic": 0.16668174216588894,
"volume": 71.99348797336829,
"volume_molar": 3.612957653158258,
"formula_full": "C4 N8",
"formula_reduced": "CN2",
"formula_anonymous": "AB2",
"energy": -96.7700265,
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"updated_at": "2021-11-28T01:35:31.571000Z",
"spacegroup": 122
},
{
"id": "mp-1226343",
"created_at": "2022-09-04T14:48:29.386132Z",
"structure_string": "Cr1 Fe11 Si4\n1.0\n12.982283 -1.974662 0.000000\n12.982283 1.974662 0.000000\n12.681928 0.000000 3.407001\nCr Fe Si\n1 11 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.562763 0.562763 0.562763 Fe\n0.812397 0.812397 0.812397 Fe\n0.061485 0.061485 0.061485 Fe\n0.313329 0.313329 0.313329 Fe\n0.187603 0.187603 0.187603 Fe\n0.437237 0.437237 0.437237 Fe\n0.686671 0.686671 0.686671 Fe\n0.938515 0.938515 0.938515 Fe\n0.249458 0.249458 0.249458 Fe\n0.500000 0.500000 0.500000 Fe\n0.750542 0.750542 0.750542 Fe\n0.874894 0.874894 0.874894 Si\n0.125106 0.125106 0.125106 Si\n0.375302 0.375302 0.375302 Si\n0.624698 0.624698 0.624698 Si\n",
"nsites": 16,
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"elements": [
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"Fe",
"Si"
],
"chemical_system": "Cr-Fe-Si",
"density": 7.401774701878982,
"density_atomic": 0.09159544672616929,
"volume": 174.68117217478147,
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"formula_full": "Cr1 Fe11 Si4",
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"updated_at": "2021-11-28T01:39:45.817000Z",
"spacegroup": 166
},
{
"id": "mp-836079",
"created_at": "2022-09-04T14:40:43.347781Z",
"structure_string": "Mn4 C20 O20\n1.0\n3.667629 9.024258 0.000000\n-3.667629 9.024258 0.000000\n0.000000 8.623388 11.736792\nMn C O\n4 20 20\ndirect\n0.301336 0.837399 0.778368 Mn\n0.162601 0.698664 0.721632 Mn\n0.698664 0.162601 0.221632 Mn\n0.837399 0.301336 0.278368 Mn\n0.392579 0.916417 0.807128 C\n0.083583 0.607421 0.692872 C\n0.607421 0.083583 0.192872 C\n0.916417 0.392579 0.307128 C\n0.306984 0.642030 0.916841 C\n0.357970 0.693016 0.583159 C\n0.693016 0.357970 0.083159 C\n0.642030 0.306984 0.416841 C\n0.270979 0.022918 0.635813 C\n0.977082 0.729021 0.864187 C\n0.729021 0.977082 0.364187 C\n0.022917 0.270979 0.135813 C\n0.029776 0.023585 0.842690 C\n0.976415 0.970224 0.657310 C\n0.970224 0.976415 0.157310 C\n0.023585 0.029776 0.342690 C\n0.563554 0.636363 0.712975 C\n0.363637 0.436446 0.787025 C\n0.436446 0.363637 0.287025 C\n0.636363 0.563554 0.212975 C\n0.451484 0.966568 0.825325 O\n0.033432 0.548516 0.674675 O\n0.548516 0.033432 0.174675 O\n0.966568 0.451484 0.325325 O\n0.308018 0.522247 0.004085 O\n0.477753 0.691982 0.495915 O\n0.691982 0.477753 0.995915 O\n0.522247 0.308018 0.504085 O\n0.249633 0.141928 0.547916 O\n0.858072 0.750367 0.952084 O\n0.750367 0.858072 0.452084 O\n0.141928 0.249633 0.047916 O\n0.862400 0.137537 0.887069 O\n0.862463 0.137600 0.612931 O\n0.137600 0.862463 0.112931 O\n0.137537 0.862400 0.387069 O\n0.726977 0.511565 0.672789 O\n0.488435 0.273023 0.827211 O\n0.273023 0.488435 0.327211 O\n0.511565 0.726977 0.172789 O\n",
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"volume": 776.9200060874523,
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"formula_full": "Mn4 C20 O20",
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"spacegroup": 15
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{
"id": "mp-1198201",
"created_at": "2022-09-04T14:47:29.082292Z",
"structure_string": "Lu8 P24 O72\n1.0\n-7.414731 7.414731 7.414731\n7.414731 -7.414731 7.414731\n7.414731 7.414731 -7.414731\nLu P O\n8 24 72\ndirect\n0.794045 0.794045 0.794045 Lu\n0.000000 0.705955 0.500000 Lu\n0.500000 0.000000 0.705955 Lu\n0.705955 0.500000 0.000000 Lu\n0.294045 0.294045 0.294045 Lu\n0.000000 0.205955 0.500000 Lu\n0.205955 0.500000 0.000000 Lu\n0.500000 0.000000 0.205955 Lu\n0.830612 0.539545 0.623187 P\n0.083642 0.960455 0.791067 P\n0.416358 0.207425 0.876813 P\n0.669388 0.292575 0.708933 P\n0.123187 0.039545 0.330612 P\n0.291067 0.460455 0.583642 P\n0.376813 0.707425 0.916358 P\n0.208933 0.792575 0.169388 P\n0.539545 0.623187 0.830612 P\n0.960455 0.791067 0.083642 P\n0.207425 0.876813 0.416358 P\n0.292575 0.708933 0.669388 P\n0.039545 0.330612 0.123187 P\n0.460455 0.583642 0.291067 P\n0.707425 0.916358 0.376813 P\n0.792575 0.169388 0.208933 P\n0.623187 0.830612 0.539545 P\n0.791067 0.083642 0.960455 P\n0.876813 0.416358 0.207425 P\n0.708933 0.669388 0.292575 P\n0.330612 0.123187 0.039545 P\n0.583642 0.291067 0.460455 P\n0.916358 0.376813 0.707425 P\n0.169388 0.208933 0.792575 P\n0.904666 0.500011 0.717782 O\n0.217771 0.999989 0.904655 O\n0.282229 0.186884 0.782218 O\n0.595334 0.313116 0.595345 O\n0.217782 0.000011 0.404666 O\n0.404655 0.499989 0.717771 O\n0.282218 0.686884 0.782229 O\n0.095345 0.813116 0.095334 O\n0.500011 0.717782 0.904666 O\n0.999989 0.904655 0.217771 O\n0.186884 0.782218 0.282229 O\n0.313116 0.595345 0.595334 O\n0.000011 0.404666 0.217782 O\n0.499989 0.717771 0.404655 O\n0.686884 0.782229 0.282218 O\n0.813116 0.095334 0.095345 O\n0.717782 0.904666 0.500011 O\n0.904655 0.217771 0.999989 O\n0.782218 0.282229 0.186884 O\n0.595345 0.595334 0.313116 O\n0.404666 0.217782 0.000011 O\n0.717771 0.404655 0.499989 O\n0.782229 0.282218 0.686884 O\n0.095334 0.095345 0.813116 O\n0.896482 0.811997 0.978398 O\n0.166401 0.688003 0.584485 O\n0.333599 0.918084 0.521602 O\n0.603518 0.581916 0.915515 O\n0.478398 0.311997 0.396482 O\n0.084485 0.188003 0.666401 O\n0.021602 0.418084 0.833599 O\n0.415515 0.081916 0.103518 O\n0.811997 0.978398 0.896482 O\n0.688003 0.584485 0.166401 O\n0.918084 0.521602 0.333599 O\n0.581916 0.915515 0.603518 O\n0.311997 0.396482 0.478398 O\n0.188003 0.666401 0.084485 O\n0.418084 0.833599 0.021602 O\n0.081916 0.103518 0.415515 O\n0.978398 0.896482 0.811997 O\n0.584485 0.166401 0.688003 O\n0.521602 0.333599 0.918084 O\n0.915515 0.603518 0.581916 O\n0.396482 0.478398 0.311997 O\n0.666401 0.084485 0.188003 O\n0.833599 0.021602 0.418084 O\n0.103518 0.415515 0.081916 O\n0.780058 0.610977 0.689909 O\n0.078931 0.889023 0.669081 O\n0.421069 0.090150 0.810091 O\n0.719942 0.409850 0.830919 O\n0.189909 0.110977 0.280058 O\n0.169081 0.389023 0.578931 O\n0.310091 0.590150 0.921069 O\n0.330919 0.909850 0.219942 O\n0.610977 0.689909 0.780058 O\n0.889023 0.669081 0.078931 O\n0.090150 0.810091 0.421069 O\n0.409850 0.830919 0.719942 O\n0.110977 0.280058 0.189909 O\n0.389023 0.578931 0.169081 O\n0.590150 0.921069 0.310091 O\n0.909850 0.219942 0.330919 O\n0.689909 0.780058 0.610977 O\n0.669081 0.078931 0.889023 O\n0.810091 0.421069 0.090150 O\n0.830919 0.719942 0.409850 O\n0.280058 0.189909 0.110977 O\n0.578931 0.169081 0.389023 O\n0.921069 0.310091 0.590150 O\n0.219942 0.330919 0.909850 O\n",
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},
{
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}