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{
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{
"id": "mp-772034",
"created_at": "2022-09-04T14:47:11.341946Z",
"structure_string": "Ba12 La4 I36\n1.0\n8.089429 0.000000 0.000000\n0.000000 8.691317 0.000000\n0.000000 1.232457 33.876772\nBa La I\n12 4 36\ndirect\n0.969801 0.678894 0.933002 Ba\n0.002595 0.706318 0.692059 Ba\n0.030199 0.678894 0.433002 Ba\n0.997405 0.706318 0.192059 Ba\n0.985549 0.316717 0.570155 Ba\n0.982199 0.284339 0.808387 Ba\n0.014451 0.316717 0.070155 Ba\n0.017801 0.284339 0.308387 Ba\n0.526526 0.215463 0.692156 Ba\n0.517478 0.178487 0.930740 Ba\n0.473474 0.215463 0.192156 Ba\n0.482522 0.178487 0.430740 Ba\n0.520166 0.797837 0.806520 La\n0.546150 0.821474 0.567181 La\n0.479834 0.797837 0.306520 La\n0.453850 0.821474 0.067181 La\n0.797068 0.978326 0.868491 I\n0.816018 0.983788 0.752557 I\n0.812218 0.992794 0.627407 I\n0.202932 0.978326 0.368491 I\n0.183982 0.983788 0.252557 I\n0.702475 0.890562 0.993682 I\n0.187782 0.992794 0.127407 I\n0.333305 0.846409 0.892420 I\n0.297525 0.890562 0.493682 I\n0.399275 0.841463 0.707674 I\n0.666695 0.846409 0.392420 I\n0.600725 0.841463 0.207674 I\n0.162298 0.646033 0.795980 I\n0.210998 0.650591 0.599242 I\n0.837702 0.646033 0.295980 I\n0.789002 0.650591 0.099242 I\n0.743030 0.588137 0.511106 I\n0.677022 0.508366 0.866900 I\n0.690520 0.514473 0.752174 I\n0.697088 0.527318 0.627858 I\n0.256970 0.588137 0.011106 I\n0.322978 0.508366 0.366900 I\n0.309480 0.514473 0.252174 I\n0.302912 0.527318 0.127858 I\n0.762132 0.397919 0.990244 I\n0.237868 0.397919 0.490244 I\n0.150760 0.343734 0.900767 I\n0.111440 0.322152 0.698721 I\n0.849240 0.343734 0.400767 I\n0.888560 0.322152 0.198721 I\n0.392801 0.147657 0.797503 I\n0.355919 0.124201 0.598567 I\n0.607199 0.147657 0.297503 I\n0.644081 0.124201 0.098567 I\n0.755334 0.065817 0.510318 I\n0.244666 0.065817 0.010318 I\n",
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"elements": [
"Ba",
"La",
"I"
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"density": 4.721363267728962,
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"volume": 2381.8010322253117,
"volume_molar": 27.58373284302716,
"formula_full": "Ba12 La4 I36",
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"energy": -200.05297196,
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"updated_at": "2021-11-28T01:37:55.008000Z",
"spacegroup": 7
},
{
"id": "mp-704325",
"created_at": "2022-09-04T14:45:15.512507Z",
"structure_string": "Gd16 Mo28 O108\n1.0\n7.452458 11.644833 0.000000\n-7.452458 11.644833 0.000000\n0.000000 3.768084 14.066298\nGd Mo O\n16 28 108\ndirect\n0.184598 0.570970 0.436704 Gd\n0.551828 0.670269 0.854591 Gd\n0.075660 0.685227 0.934698 Gd\n0.827735 0.943471 0.644551 Gd\n0.172265 0.056529 0.355449 Gd\n0.924340 0.314773 0.065302 Gd\n0.448172 0.329731 0.145409 Gd\n0.056529 0.172265 0.855449 Gd\n0.670269 0.551828 0.354591 Gd\n0.429030 0.815402 0.063296 Gd\n0.943471 0.827735 0.144551 Gd\n0.815402 0.429030 0.563296 Gd\n0.314773 0.924340 0.565302 Gd\n0.570970 0.184598 0.936704 Gd\n0.329731 0.448172 0.645409 Gd\n0.685227 0.075660 0.434698 Gd\n0.831996 0.638063 0.701665 Mo\n0.110163 0.350105 0.613064 Mo\n0.743842 0.132128 0.145830 Mo\n0.056860 0.454305 0.834325 Mo\n0.757002 0.365564 0.855206 Mo\n0.981069 0.880914 0.398711 Mo\n0.350105 0.110163 0.113064 Mo\n0.484525 0.375465 0.399957 Mo\n0.867872 0.256158 0.354170 Mo\n0.361937 0.168004 0.798335 Mo\n0.454305 0.056860 0.334325 Mo\n0.256158 0.867872 0.854170 Mo\n0.168004 0.361937 0.298335 Mo\n0.132128 0.743842 0.645830 Mo\n0.242998 0.634436 0.144794 Mo\n0.634436 0.242998 0.644794 Mo\n0.018931 0.119086 0.601289 Mo\n0.889837 0.649895 0.386936 Mo\n0.545695 0.943140 0.665675 Mo\n0.880914 0.981069 0.898711 Mo\n0.515475 0.624535 0.600043 Mo\n0.375465 0.484525 0.899957 Mo\n0.119086 0.018931 0.101289 Mo\n0.638063 0.831996 0.201665 Mo\n0.365564 0.757002 0.355206 Mo\n0.624535 0.515475 0.100043 Mo\n0.943140 0.545695 0.165675 Mo\n0.649895 0.889837 0.886936 Mo\n0.394773 0.446505 0.786016 O\n0.281367 0.685169 0.372240 O\n0.342731 0.266905 0.696139 O\n0.190047 0.437064 0.785243 O\n0.402312 0.208744 0.885266 O\n0.856457 0.957023 0.475961 O\n0.412353 0.575994 0.612387 O\n0.901662 0.298733 0.230821 O\n0.957023 0.856457 0.975961 O\n0.922109 0.680407 0.256215 O\n0.809953 0.562936 0.214757 O\n0.098338 0.701267 0.769179 O\n0.561741 0.815131 0.918653 O\n0.181262 0.228733 0.568777 O\n0.439750 0.987015 0.597433 O\n0.013623 0.580239 0.434124 O\n0.587647 0.424006 0.387613 O\n0.314831 0.718633 0.127760 O\n0.393688 0.806945 0.233012 O\n0.363829 0.455922 0.474894 O\n0.489146 0.665010 0.397251 O\n0.945905 0.255568 0.558675 O\n0.562936 0.809953 0.714757 O\n0.560250 0.012985 0.402567 O\n0.193055 0.606312 0.266988 O\n0.195796 0.623656 0.586229 O\n0.058909 0.115043 0.711435 O\n0.161400 0.988399 0.897650 O\n0.776879 0.190945 0.372046 O\n0.184869 0.438259 0.581347 O\n0.655326 0.955602 0.577041 O\n0.115043 0.058909 0.211435 O\n0.446505 0.394773 0.286016 O\n0.012985 0.560250 0.902567 O\n0.700921 0.124966 0.581635 O\n0.665010 0.489146 0.897251 O\n0.208744 0.402312 0.385266 O\n0.818738 0.771267 0.431223 O\n0.941091 0.884957 0.288565 O\n0.809055 0.223121 0.127954 O\n0.575994 0.412353 0.112387 O\n0.680407 0.922109 0.756215 O\n0.463536 0.767254 0.559677 O\n0.744432 0.054095 0.941325 O\n0.038455 0.469439 0.260970 O\n0.510854 0.334990 0.602749 O\n0.149535 0.240357 0.343585 O\n0.553495 0.605227 0.713984 O\n0.298733 0.901662 0.730821 O\n0.884957 0.941091 0.788565 O\n0.701267 0.098338 0.269179 O\n0.942639 0.074644 0.879026 O\n0.042977 0.143543 0.024039 O\n0.011601 0.838600 0.602350 O\n0.606312 0.193055 0.766988 O\n0.636171 0.544078 0.525106 O\n0.124966 0.700921 0.081635 O\n0.987015 0.439750 0.097433 O\n0.419761 0.986377 0.065876 O\n0.875034 0.299079 0.918365 O\n0.469439 0.038455 0.760970 O\n0.334990 0.510854 0.102749 O\n0.054095 0.744432 0.441325 O\n0.791256 0.597688 0.614734 O\n0.806945 0.393688 0.733012 O\n0.850465 0.759643 0.656415 O\n0.266905 0.342731 0.196139 O\n0.925356 0.057361 0.620974 O\n0.376344 0.804204 0.913771 O\n0.437064 0.190047 0.285243 O\n0.077891 0.319593 0.743785 O\n0.961545 0.530561 0.739030 O\n0.438259 0.184869 0.081347 O\n0.057361 0.925356 0.120974 O\n0.530561 0.961545 0.239030 O\n0.733095 0.657269 0.803861 O\n0.344674 0.044398 0.422959 O\n0.718633 0.314831 0.627760 O\n0.804204 0.376344 0.413771 O\n0.240357 0.149535 0.843585 O\n0.536464 0.232746 0.440323 O\n0.657269 0.733095 0.303861 O\n0.544078 0.636171 0.025106 O\n0.228733 0.181262 0.068777 O\n0.838600 0.011601 0.102350 O\n0.232746 0.536464 0.940323 O\n0.759643 0.850465 0.156415 O\n0.455922 0.363829 0.974894 O\n0.255568 0.945905 0.058675 O\n0.605227 0.553495 0.213984 O\n0.143543 0.042977 0.524039 O\n0.771267 0.818738 0.931223 O\n0.580239 0.013623 0.934124 O\n0.815131 0.561741 0.418653 O\n0.623656 0.195796 0.086229 O\n0.223121 0.809055 0.627954 O\n0.986377 0.419761 0.565876 O\n0.988399 0.161400 0.397650 O\n0.074644 0.942639 0.379026 O\n0.319593 0.077891 0.243785 O\n0.299079 0.875034 0.418365 O\n0.685169 0.281367 0.872240 O\n0.767254 0.463536 0.059677 O\n0.955602 0.655326 0.077041 O\n0.424006 0.587647 0.887613 O\n0.044398 0.344674 0.922959 O\n0.597688 0.791256 0.114734 O\n0.190945 0.776879 0.872046 O\n",
"nsites": 152,
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"elements": [
"Gd",
"Mo",
"O"
],
"chemical_system": "Gd-Mo-O",
"density": 4.713632434151614,
"density_atomic": 0.06225883310782204,
"volume": 2441.420637241322,
"volume_molar": 9.672749165681669,
"formula_full": "Gd16 Mo28 O108",
"formula_reduced": "Gd4Mo7O27",
"formula_anonymous": "A4B7C27",
"energy": -1450.04040709,
"energy_per_atom": -9.539739520328947,
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"updated_at": "2021-11-28T01:37:00.363000Z",
"spacegroup": 15
},
{
"id": "mp-1111591",
"created_at": "2022-09-04T14:42:49.223924Z",
"structure_string": "K2 Al1 Tl1 Br6\n1.0\n0.000000 5.675044 5.675044\n5.675044 0.000000 5.675044\n5.675044 5.675044 0.000000\nK Al Tl Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Tl\n0.777448 0.222552 0.222552 Br\n0.222552 0.222552 0.777448 Br\n0.222552 0.777448 0.777448 Br\n0.222552 0.777448 0.222552 Br\n0.777448 0.222552 0.777448 Br\n0.777448 0.777448 0.222552 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Al",
"Tl",
"Br"
],
"chemical_system": "Al-Br-K-Tl",
"density": 3.584102246288381,
"density_atomic": 0.027356611639295945,
"volume": 365.5423461009209,
"volume_molar": 22.013474619603826,
"formula_full": "K2 Al1 Tl1 Br6",
"formula_reduced": "K2AlTlBr6",
"formula_anonymous": "ABC2D6",
"energy": -34.01495765,
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"updated_at": "2021-11-28T01:35:51.480000Z",
"spacegroup": 225
},
{
"id": "mp-679975",
"created_at": "2022-09-04T14:41:55.256934Z",
"structure_string": "K16 Ga16 O32\n1.0\n5.706146 0.000000 0.000000\n0.000000 11.277000 0.000000\n0.000000 0.000000 16.055862\nK Ga O\n16 16 32\ndirect\n0.711373 0.743675 0.683267 K\n0.720873 0.997121 0.565779 K\n0.220873 0.997121 0.934221 K\n0.279127 0.002879 0.434221 K\n0.288627 0.243675 0.816733 K\n0.720873 0.502879 0.065779 K\n0.220873 0.502879 0.434221 K\n0.288627 0.256325 0.316733 K\n0.211373 0.743675 0.816733 K\n0.779127 0.497121 0.565779 K\n0.211373 0.756325 0.316733 K\n0.711373 0.756325 0.183267 K\n0.279127 0.497121 0.934221 K\n0.779127 0.002879 0.065779 K\n0.788627 0.256325 0.183267 K\n0.788627 0.243675 0.683267 K\n0.783671 0.231555 0.937730 Ga\n0.680845 0.986201 0.814226 Ga\n0.319155 0.486201 0.685774 Ga\n0.180845 0.513799 0.185774 Ga\n0.319155 0.013799 0.185774 Ga\n0.680845 0.513799 0.314226 Ga\n0.283671 0.231555 0.562270 Ga\n0.180845 0.986201 0.685774 Ga\n0.216329 0.768445 0.062270 Ga\n0.783671 0.268445 0.437730 Ga\n0.716329 0.768445 0.437730 Ga\n0.819155 0.013799 0.314226 Ga\n0.283671 0.268445 0.062270 Ga\n0.819155 0.486201 0.814226 Ga\n0.716329 0.731555 0.937730 Ga\n0.216329 0.731555 0.562270 Ga\n0.812236 0.923584 0.411559 O\n0.208085 0.675609 0.158617 O\n0.791915 0.324391 0.841383 O\n0.884321 0.022655 0.728438 O\n0.884321 0.477345 0.228438 O\n0.291915 0.175609 0.158617 O\n0.087815 0.290084 0.479180 O\n0.412185 0.790084 0.479180 O\n0.312236 0.576416 0.588441 O\n0.791915 0.175609 0.341383 O\n0.587815 0.290084 0.020820 O\n0.412185 0.709916 0.979180 O\n0.384321 0.022655 0.771562 O\n0.812236 0.576416 0.911559 O\n0.208085 0.824391 0.658617 O\n0.687764 0.423584 0.411559 O\n0.587815 0.209916 0.520820 O\n0.615679 0.522655 0.728438 O\n0.187764 0.423584 0.088441 O\n0.087815 0.209916 0.979180 O\n0.115679 0.977345 0.271562 O\n0.115679 0.522655 0.771562 O\n0.912185 0.709916 0.520820 O\n0.187764 0.076416 0.588441 O\n0.312236 0.923584 0.088441 O\n0.291915 0.324391 0.658617 O\n0.384321 0.477345 0.271562 O\n0.615679 0.977345 0.228438 O\n0.912185 0.790084 0.020820 O\n0.708085 0.824391 0.841383 O\n0.687764 0.076416 0.911559 O\n0.708085 0.675609 0.341383 O\n",
"nsites": 64,
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"elements": [
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"Ga",
"O"
],
"chemical_system": "Ga-K-O",
"density": 3.6212928054870948,
"density_atomic": 0.06194551776445249,
"volume": 1033.165954691987,
"volume_molar": 9.721673136867075,
"formula_full": "K16 Ga16 O32",
"formula_reduced": "KGaO2",
"formula_anonymous": "ABC2",
"energy": -363.36124597,
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"updated_at": "2021-11-28T01:35:32.077000Z",
"spacegroup": 61
},
{
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"nsites": 132,
"nelements": 6,
"elements": [
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"C",
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],
"chemical_system": "Bi-C-H-N-O-S",
"density": 2.0291261518837347,
"density_atomic": 0.06570929128493021,
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"volume_molar": 9.16482379011919,
"formula_full": "Bi4 H56 C16 S32 N20 O4",
"formula_reduced": "BiH14C4S8N5O",
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"energy": -731.23341664,
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"formation_energy": null,
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"energy_uncorrected": -705.16941664,
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"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.441000Z",
"spacegroup": 14
},
{
"id": "mp-1101933",
"created_at": "2022-09-04T14:41:08.603465Z",
"structure_string": "Ag2 Cl2 O8\n1.0\n5.533022 0.000000 0.000000\n0.000000 4.966207 0.000000\n0.000000 2.596954 6.210930\nAg Cl O\n2 2 8\ndirect\n0.250000 0.963276 0.748939 Ag\n0.750000 0.036724 0.251061 Ag\n0.750000 0.441101 0.731387 Cl\n0.250000 0.558899 0.268613 Cl\n0.750000 0.373015 0.541077 O\n0.250000 0.626985 0.458923 O\n0.750000 0.762988 0.665960 O\n0.250000 0.237012 0.334040 O\n0.965639 0.317327 0.863830 O\n0.465639 0.682673 0.136170 O\n0.034361 0.682673 0.136170 O\n0.534361 0.317327 0.863830 O\n",
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"volume": 170.66475803201675,
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"formula_full": "Ag2 Cl2 O8",
"formula_reduced": "AgClO4",
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"updated_at": "2021-11-28T01:35:09.476000Z",
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}
]
}