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{
"id": "mp-1206573",
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{
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"formula_full": "Li3 W8 O24",
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"spacegroup": 200
},
{
"id": "mp-1206053",
"created_at": "2022-09-04T14:43:59.496103Z",
"structure_string": "Cr1 Hg3 F6\n1.0\n-2.792572 -4.675277 0.837383\n-4.948204 6.230372 -0.873176\n0.976249 2.401505 -11.922152\nCr Hg F\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.500000 0.000000 Hg\n0.943886 0.196415 0.896495 F\n0.056114 0.803585 0.103505 F\n0.924230 0.968482 0.650658 F\n0.075770 0.031518 0.349342 F\n0.694652 0.844990 0.904972 F\n0.305348 0.155010 0.095028 F\n",
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"volume": 466.3259325064371,
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"formula_full": "Cr1 Hg3 F6",
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{
"id": "mp-1213044",
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"structure_string": "Cu1 N2 Cl4 O2\n1.0\n-3.351242 3.351242 3.258990\n3.351242 -3.351242 3.258990\n3.351242 3.351242 -3.258990\nCu N Cl O\n1 2 4 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.250000 0.750000 0.500000 N\n0.750000 0.250000 0.500000 N\n0.255025 0.744975 0.000000 Cl\n0.744975 0.255025 0.000000 Cl\n0.255025 0.255025 0.510050 Cl\n0.744975 0.744975 0.489950 Cl\n0.277031 0.277031 0.000000 O\n0.722969 0.722969 0.000000 O\n",
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],
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"density_atomic": 0.06147349565624053,
"volume": 146.4045586463466,
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"formula_full": "Cu1 N2 Cl4 O2",
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{
"id": "mp-1222253",
"created_at": "2022-09-04T14:43:59.514774Z",
"structure_string": "Lu1 Zn1 Cu1 As2\n1.0\n2.044131 -3.540538 0.000000\n2.044131 3.540538 0.000000\n0.000000 0.000000 6.660132\nLu Zn Cu As\n1 1 1 2\ndirect\n0.333333 0.666667 0.983225 Lu\n0.000000 0.000000 0.379124 Zn\n0.666667 0.333333 0.636528 Cu\n0.666667 0.333333 0.245710 As\n0.000000 0.000000 0.755413 As\n",
"nsites": 5,
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"elements": [
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"density": 7.816088473130648,
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"volume": 96.40305944000634,
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"formula_full": "Lu1 Zn1 Cu1 As2",
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"spacegroup": 156
},
{
"id": "mp-1196022",
"created_at": "2022-09-04T14:43:59.545325Z",
"structure_string": "Na4 Zn4 B12 H48\n1.0\n8.241299 0.000000 0.000000\n0.000000 5.006490 0.000000\n-2.703562 0.000000 17.245544\nNa Zn B H\n4 4 12 48\ndirect\n0.700960 0.391888 0.343686 Na\n0.299040 0.891888 0.156314 Na\n0.299040 0.608112 0.656314 Na\n0.700960 0.108112 0.843686 Na\n0.230825 0.010200 0.394275 Zn\n0.769175 0.510200 0.105725 Zn\n0.769175 0.989800 0.605725 Zn\n0.230825 0.489800 0.894275 Zn\n0.733134 0.381936 0.983303 B\n0.266866 0.881936 0.516697 B\n0.266866 0.618064 0.016697 B\n0.733134 0.118064 0.483303 B\n0.409872 0.701514 0.824718 B\n0.590128 0.201514 0.675282 B\n0.590128 0.298486 0.175282 B\n0.409872 0.798486 0.324718 B\n0.032614 0.294314 0.353015 B\n0.967386 0.794314 0.146985 B\n0.967386 0.705686 0.646985 B\n0.032614 0.205686 0.853015 B\n0.779565 0.495684 0.929211 H\n0.220435 0.995684 0.570789 H\n0.220435 0.504316 0.070789 H\n0.779565 0.004316 0.429211 H\n0.639369 0.544523 0.008441 H\n0.360631 0.044523 0.491559 H\n0.360631 0.455477 0.991559 H\n0.639369 0.955477 0.508441 H\n0.860749 0.324659 0.028935 H\n0.139251 0.824659 0.471065 H\n0.139251 0.675341 0.971065 H\n0.860749 0.175341 0.528935 H\n0.657040 0.175084 0.969635 H\n0.342960 0.675084 0.530365 H\n0.342960 0.824916 0.030365 H\n0.657040 0.324916 0.469635 H\n0.492772 0.656941 0.774338 H\n0.507228 0.156941 0.725662 H\n0.507228 0.343059 0.225662 H\n0.492772 0.843059 0.274338 H\n0.265120 0.733468 0.795103 H\n0.734880 0.233468 0.704897 H\n0.734880 0.266532 0.204897 H\n0.265120 0.766532 0.295103 H\n0.456561 0.890286 0.865897 H\n0.543439 0.390286 0.634103 H\n0.543439 0.109714 0.134103 H\n0.456561 0.609714 0.365897 H\n0.433483 0.490581 0.864296 H\n0.566517 0.990581 0.635704 H\n0.566517 0.509419 0.135704 H\n0.433483 0.009419 0.364296 H\n0.182485 0.350923 0.359429 H\n0.817515 0.850923 0.140571 H\n0.817515 0.649077 0.640571 H\n0.182485 0.149077 0.859429 H\n0.981010 0.401044 0.406717 H\n0.018990 0.901044 0.093283 H\n0.018990 0.598956 0.593283 H\n0.981010 0.098956 0.906717 H\n0.003002 0.048930 0.355383 H\n0.996998 0.548930 0.144617 H\n0.996998 0.951070 0.644617 H\n0.003002 0.451070 0.855383 H\n0.976405 0.367941 0.288317 H\n0.023595 0.867941 0.211683 H\n0.023595 0.632059 0.711683 H\n0.976405 0.132059 0.788317 H\n",
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"formula_full": "Na4 Zn4 B12 H48",
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{
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"created_at": "2022-09-04T14:43:59.553798Z",
"structure_string": "K4 Ba4 Fe4 O12\n1.0\n2.968369 -5.863135 0.000000\n2.968369 5.863135 0.000000\n0.000000 0.000000 12.973308\nK Ba Fe O\n4 4 4 12\ndirect\n0.453596 0.546404 0.640589 K\n0.546404 0.453596 0.359411 K\n0.046404 0.953596 0.140589 K\n0.953596 0.046404 0.859411 K\n0.643373 0.356627 0.918371 Ba\n0.856627 0.143373 0.418371 Ba\n0.143373 0.856627 0.581629 Ba\n0.356627 0.643373 0.081629 Ba\n0.230481 0.769519 0.336494 Fe\n0.730481 0.269519 0.163506 Fe\n0.769519 0.230481 0.663506 Fe\n0.269519 0.730481 0.836494 Fe\n0.977578 0.522422 0.750000 O\n0.522422 0.977578 0.250000 O\n0.022422 0.477578 0.250000 O\n0.477578 0.022422 0.750000 O\n0.423713 0.576287 0.876542 O\n0.576287 0.423713 0.123458 O\n0.076287 0.923713 0.376542 O\n0.671198 0.328802 0.548414 O\n0.171198 0.828802 0.951586 O\n0.828802 0.171198 0.048414 O\n0.328802 0.671198 0.451586 O\n0.923713 0.076287 0.623458 O\n",
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{
"id": "mp-1186886",
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"structure_string": "Rb1 Hg1 O3\n1.0\n4.378672 0.000000 0.000000\n0.000000 4.378672 0.000000\n0.000000 0.000000 4.378672\nRb Hg O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Cs2 Zr1 Cu3 F12\n1.0\n7.357903 -3.617325 0.000000\n7.357903 3.617325 0.000000\n5.579537 0.000000 6.007706\nCs Zr Cu F\n2 1 3 12\ndirect\n0.894116 0.894116 0.894116 Cs\n0.105884 0.105884 0.105884 Cs\n0.500000 0.500000 0.500000 Zr\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.417355 0.417355 0.825427 F\n0.825427 0.417355 0.417355 F\n0.417355 0.825427 0.417355 F\n0.582645 0.174573 0.582645 F\n0.582645 0.582645 0.174573 F\n0.174573 0.582645 0.582645 F\n0.576055 0.192410 0.192410 F\n0.192410 0.192410 0.576055 F\n0.192410 0.576055 0.192410 F\n0.807590 0.423945 0.807590 F\n0.423945 0.807590 0.807590 F\n0.807590 0.807590 0.423945 F\n",
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{
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"structure_string": "Sr4 Ti2 Mn2 O12\n1.0\n3.933138 -0.000027 -0.000011\n0.000006 -3.902605 7.779704\n0.000054 -7.805168 0.000021\nSr Ti Mn O\n4 2 2 12\ndirect\n0.500001 0.255336 0.122315 Sr\n0.500000 0.255334 0.622331 Sr\n0.500000 0.744665 0.877669 Sr\n0.499999 0.744665 0.377683 Sr\n0.000000 0.000001 0.499998 Ti\n0.000000 0.999995 0.000002 Ti\n0.000005 0.500002 0.250003 Mn\n0.999995 0.500000 0.750002 Mn\n0.000000 0.253694 0.373179 O\n0.999999 0.253687 0.873181 O\n0.000001 0.746305 0.126822 O\n0.000000 0.746313 0.626818 O\n0.000000 0.000001 0.250000 O\n0.000000 0.000001 0.749999 O\n0.500000 0.999999 0.500000 O\n0.500000 0.000002 0.999998 O\n0.000000 0.499999 0.000005 O\n0.000000 0.500000 0.499994 O\n0.500000 0.500000 0.250000 O\n0.500000 0.500000 0.749999 O\n",
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"updated_at": "2021-11-28T01:36:21.542000Z",
"spacegroup": 123
},
{
"id": "mp-1180513",
"created_at": "2022-09-04T14:43:59.460371Z",
"structure_string": "Na4 Pt2 C8 O32\n1.0\n3.570020 -7.465823 0.000000\n3.570020 7.465823 0.000000\n0.000000 0.000000 13.241919\nNa Pt C O\n4 2 8 32\ndirect\n0.067987 0.567987 0.750000 Na\n0.432013 0.932013 0.250000 Na\n0.932013 0.432013 0.250000 Na\n0.567987 0.067987 0.750000 Na\n0.000000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.887002 0.783378 0.685569 C\n0.216622 0.112998 0.314431 C\n0.716622 0.612998 0.185569 C\n0.387002 0.283378 0.814431 C\n0.112998 0.216622 0.314431 C\n0.783378 0.887002 0.685569 C\n0.283378 0.387002 0.814431 C\n0.612998 0.716622 0.185569 C\n0.007949 0.829419 0.608298 O\n0.170581 0.992051 0.391702 O\n0.670581 0.492051 0.108298 O\n0.507949 0.329419 0.891702 O\n0.992051 0.170581 0.391702 O\n0.829419 0.007949 0.608298 O\n0.329419 0.507949 0.891702 O\n0.492051 0.670581 0.108298 O\n0.863116 0.669509 0.754362 O\n0.330491 0.136884 0.245638 O\n0.830491 0.636884 0.254362 O\n0.363116 0.169509 0.745638 O\n0.136884 0.330491 0.245638 O\n0.669509 0.863116 0.754362 O\n0.169509 0.363116 0.745638 O\n0.636884 0.830491 0.254362 O\n0.755342 0.755342 0.453728 O\n0.244658 0.244658 0.546272 O\n0.744658 0.744658 0.953728 O\n0.255342 0.255342 0.046272 O\n0.747881 0.316118 0.581621 O\n0.683882 0.252119 0.418379 O\n0.183882 0.752119 0.081621 O\n0.247881 0.816118 0.918379 O\n0.252119 0.683882 0.418379 O\n0.316118 0.747881 0.581621 O\n0.816118 0.247881 0.918379 O\n0.752119 0.183882 0.081621 O\n0.669223 0.330777 0.500000 O\n0.169223 0.830777 0.000000 O\n0.330777 0.669223 0.500000 O\n0.830777 0.169223 0.000000 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
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"Pt",
"C",
"O"
],
"chemical_system": "C-Na-O-Pt",
"density": 2.564622307101035,
"density_atomic": 0.0651671263420007,
"volume": 705.8773737941036,
"volume_molar": 9.24107153105919,
"formula_full": "Na4 Pt2 C8 O32",
"formula_reduced": "Na2Pt(CO4)4",
"formula_anonymous": "AB2C4D16",
"energy": -276.59402474,
"energy_per_atom": -6.012913581304348,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.59402474,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.9991653,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.528000Z",
"spacegroup": 64
},
{
"id": "mp-1275484",
"created_at": "2022-09-04T14:43:57.989467Z",
"structure_string": "Mg8 Mn4 Sb4 O24\n1.0\n-0.225884 5.402708 -0.000004\n0.000002 -0.000006 7.556376\n10.617958 -0.419061 0.000003\nMg Mn Sb O\n8 4 4 24\ndirect\n0.569813 0.749999 0.263966 Mg\n0.569807 0.749998 0.763967 Mg\n0.430191 0.250000 0.236035 Mg\n0.430188 0.250001 0.736035 Mg\n0.026940 0.750000 0.016397 Mg\n0.026933 0.749998 0.516400 Mg\n0.973059 0.250002 0.483603 Mg\n0.973065 0.250001 0.983601 Mg\n0.000002 0.500004 0.749996 Mn\n0.999972 0.000003 0.749996 Mn\n0.000022 0.499990 0.250003 Mn\n0.000002 0.000008 0.249993 Mn\n0.499998 0.500000 0.000004 Sb\n0.500006 0.499999 0.499998 Sb\n0.499995 0.000000 0.000002 Sb\n0.500003 0.999999 0.499997 Sb\n0.581561 0.250000 0.432305 O\n0.581558 0.249999 0.932313 O\n0.418440 0.750001 0.067697 O\n0.418442 0.750000 0.567687 O\n0.925359 0.749998 0.195289 O\n0.925370 0.750001 0.695292 O\n0.074644 0.250001 0.304714 O\n0.074628 0.250000 0.804707 O\n0.679384 0.435491 0.165253 O\n0.679380 0.435491 0.665248 O\n0.320619 0.935490 0.334748 O\n0.320616 0.935491 0.834751 O\n0.679382 0.064511 0.165252 O\n0.679378 0.064508 0.665247 O\n0.320624 0.564510 0.334749 O\n0.320618 0.564509 0.834751 O\n0.198549 0.071298 0.079053 O\n0.198535 0.071301 0.579037 O\n0.801450 0.571297 0.420949 O\n0.801468 0.571302 0.920963 O\n0.198550 0.428702 0.079052 O\n0.198532 0.428699 0.579036 O\n0.801452 0.928702 0.420950 O\n0.801468 0.928698 0.920963 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Sb",
"O"
],
"chemical_system": "Mg-Mn-O-Sb",
"density": 4.931476690415886,
"density_atomic": 0.09242961700889767,
"volume": 432.7617196136324,
"volume_molar": 6.515379977632367,
"formula_full": "Mg8 Mn4 Sb4 O24",
"formula_reduced": "Mg2MnSbO6",
"formula_anonymous": "ABC2D6",
"energy": -279.14233044,
"energy_per_atom": -6.978558261000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.98233044,
"band_gap": 1.4181,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.058000Z",
"spacegroup": 11
}
]
}