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{
"id": "mp-757965",
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"structure_string": "Li2 Cr3 C6 O18\n1.0\n4.724079 0.000000 0.000000\n-2.355700 5.551358 0.000000\n-0.014364 -2.522326 11.889136\nLi Cr C O\n2 3 6 18\ndirect\n0.423377 0.849007 0.268769 Li\n0.576623 0.150993 0.731231 Li\n0.165870 0.329105 0.335431 Cr\n0.500000 0.000000 0.000000 Cr\n0.834130 0.670895 0.664569 Cr\n0.960380 0.924058 0.135333 C\n0.288416 0.582562 0.800634 C\n0.039620 0.075942 0.864667 C\n0.632458 0.255731 0.468403 C\n0.367542 0.744269 0.531597 C\n0.711584 0.417438 0.199366 C\n0.546853 0.558039 0.785172 O\n0.453147 0.441961 0.214828 O\n0.233847 0.158268 0.950869 O\n0.115265 0.990561 0.767044 O\n0.884735 0.009439 0.232956 O\n0.240148 0.684566 0.896729 O\n0.766153 0.841732 0.049131 O\n0.070392 0.489342 0.719618 O\n0.898007 0.245615 0.458723 O\n0.770506 0.087079 0.870462 O\n0.572018 0.838773 0.618149 O\n0.929608 0.510658 0.280382 O\n0.437564 0.654544 0.435495 O\n0.759852 0.315434 0.103271 O\n0.562436 0.345456 0.564505 O\n0.427982 0.161227 0.381851 O\n0.229494 0.912921 0.129538 O\n0.101993 0.754385 0.541277 O\n",
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{
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"total_magnetization": 9.83e-05,
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"updated_at": "2021-11-28T01:36:43.366000Z",
"spacegroup": 139
},
{
"id": "mp-1106249",
"created_at": "2022-09-04T14:44:30.654743Z",
"structure_string": "Ba4 Co1 Re2 O12\n1.0\n9.555230 -2.896665 0.000000\n9.555230 2.896665 0.000000\n8.677107 0.000000 4.939727\nBa Co Re O\n4 1 2 12\ndirect\n0.707977 0.707977 0.707977 Ba\n0.292023 0.292023 0.292023 Ba\n0.869934 0.869934 0.869934 Ba\n0.130066 0.130066 0.130066 Ba\n0.000000 0.000000 0.000000 Co\n0.580884 0.580884 0.580884 Re\n0.419116 0.419116 0.419116 Re\n0.219695 0.691930 0.219695 O\n0.219695 0.219695 0.691930 O\n0.691930 0.219695 0.219695 O\n0.780305 0.308070 0.780305 O\n0.780305 0.780305 0.308070 O\n0.308070 0.780305 0.780305 O\n0.389578 0.858054 0.389578 O\n0.389578 0.389578 0.858054 O\n0.858054 0.389578 0.389578 O\n0.610422 0.141946 0.610422 O\n0.610422 0.610422 0.141946 O\n0.141946 0.610422 0.610422 O\n",
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"density_atomic": 0.06948342863747334,
"volume": 273.4464946905779,
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"formula_full": "Ba4 Co1 Re2 O12",
"formula_reduced": "Ba4Co(ReO6)2",
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"energy": -149.01220559,
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{
"id": "mp-759351",
"created_at": "2022-09-04T14:44:30.655807Z",
"structure_string": "Li4 Co3 O1 F8\n1.0\n1.432964 4.890803 0.000000\n-1.432964 4.890803 0.000000\n0.000000 2.369580 11.271750\nLi Co O F\n4 3 1 8\ndirect\n0.133707 0.133707 0.441878 Li\n0.229514 0.229514 0.126561 Li\n0.852115 0.852115 0.555087 Li\n0.006664 0.006664 0.006088 Li\n0.576225 0.576225 0.729652 Co\n0.760603 0.760603 0.877189 Co\n0.430187 0.430187 0.298300 Co\n0.135207 0.135207 0.835108 O\n0.632159 0.632159 0.051726 F\n0.086262 0.086262 0.274419 F\n0.189451 0.189451 0.599287 F\n0.790112 0.790112 0.393207 F\n0.871433 0.871433 0.169037 F\n0.916898 0.916898 0.713125 F\n0.375647 0.375647 0.952134 F\n0.486456 0.486456 0.476723 F\n",
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"formula_full": "Li4 Co3 O1 F8",
"formula_reduced": "Li4Co3OF8",
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"spacegroup": 8
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{
"id": "mp-17636",
"created_at": "2022-09-04T14:44:30.588979Z",
"structure_string": "K6 Na2 W4 O16\n1.0\n3.086827 5.392317 0.000000\n-3.086827 5.392317 0.000000\n0.000000 0.084058 15.626731\nK Na W O\n6 2 4 16\ndirect\n0.938469 0.061531 0.750000 K\n0.061531 0.938469 0.250000 K\n0.647934 0.694845 0.911231 K\n0.305155 0.352066 0.588769 K\n0.352066 0.305155 0.088769 K\n0.694845 0.647934 0.411231 K\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.637985 0.683405 0.636251 W\n0.316595 0.362015 0.863749 W\n0.362015 0.316595 0.363749 W\n0.683405 0.637985 0.136251 W\n0.769353 0.858216 0.589430 O\n0.141784 0.230647 0.910570 O\n0.230647 0.141784 0.410570 O\n0.858216 0.769353 0.089430 O\n0.303289 0.855788 0.622824 O\n0.144212 0.696711 0.877176 O\n0.696711 0.144212 0.377176 O\n0.855788 0.303289 0.122824 O\n0.763153 0.395974 0.576613 O\n0.604026 0.236847 0.923387 O\n0.236847 0.604026 0.423387 O\n0.395974 0.763153 0.076613 O\n0.606245 0.730263 0.245978 O\n0.269737 0.393755 0.254022 O\n0.393755 0.269737 0.754022 O\n0.730263 0.606245 0.745978 O\n",
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"formula_full": "K6 Na2 W4 O16",
"formula_reduced": "K3Na(WO4)2",
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"energy": -203.14575866,
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{
"id": "mp-18021",
"created_at": "2022-09-04T14:44:30.603288Z",
"structure_string": "Ge6 Mo10 C2\n1.0\n3.734849 -6.468948 0.000000\n3.734849 6.468948 0.000000\n0.000000 0.000000 5.341181\nGe Mo C\n6 10 2\ndirect\n0.403679 0.000000 0.750000 Ge\n0.403679 0.403679 0.250000 Ge\n0.000000 0.596321 0.250000 Ge\n0.000000 0.403679 0.750000 Ge\n0.596321 0.596321 0.750000 Ge\n0.596321 0.000000 0.250000 Ge\n0.666667 0.333333 0.000000 Mo\n0.333333 0.666667 0.500000 Mo\n0.666667 0.333333 0.500000 Mo\n0.333333 0.666667 0.000000 Mo\n0.774058 0.000000 0.750000 Mo\n0.774058 0.774058 0.250000 Mo\n0.000000 0.225942 0.250000 Mo\n0.000000 0.774058 0.750000 Mo\n0.225942 0.225942 0.750000 Mo\n0.225942 0.000000 0.250000 Mo\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
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"density": 9.131402568688689,
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"formula_full": "Ge6 Mo10 C2",
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{
"id": "mp-1235383",
"created_at": "2022-09-04T14:44:30.606180Z",
"structure_string": "Li1 Lu1 Zn1 Fe1 O4\n1.0\n-1.645670 -2.856245 0.031913\n3.296416 -0.002931 -0.031913\n1.535653 0.886610 10.414328\nLi Lu Zn Fe O\n1 1 1 1 4\ndirect\n0.408477 0.591523 0.222865 Li\n0.998446 0.001554 0.980428 Lu\n0.804495 0.195505 0.419948 Zn\n0.214827 0.785173 0.680818 Fe\n0.868275 0.131725 0.609396 O\n0.116675 0.883325 0.345526 O\n0.697514 0.302486 0.089425 O\n0.302006 0.697994 0.873024 O\n",
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{
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{
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"id": "mp-1197494",
"created_at": "2022-09-04T14:44:30.595275Z",
"structure_string": "Cs4 V4 P12 H4 O40\n1.0\n0.000527 -8.871197 0.000252\n-0.003993 0.000255 -9.217052\n11.499241 -0.000736 -4.408679\nCs V P H O\n4 4 12 4 40\ndirect\n0.564095 0.249915 0.500060 Cs\n0.064016 0.249924 0.000012 Cs\n0.436028 0.750068 0.499998 Cs\n0.935950 0.750068 0.999907 Cs\n0.750033 0.500008 0.749977 V\n0.749950 0.000046 0.250009 V\n0.250061 0.500076 0.250063 V\n0.250031 0.000182 0.750043 V\n0.124053 0.249857 0.499983 P\n0.624137 0.249960 0.999931 P\n0.875881 0.750047 0.500064 P\n0.375979 0.750021 0.000006 P\n0.939705 0.200117 0.707348 P\n0.439785 0.200087 0.207311 P\n0.939700 0.299763 0.292586 P\n0.439729 0.299984 0.792627 P\n0.060127 0.799896 0.292634 P\n0.560246 0.799977 0.792599 P\n0.060356 0.700121 0.707416 P\n0.560341 0.700219 0.207351 P\n0.249938 0.999802 0.250058 H\n0.750074 0.000033 0.749976 H\n0.750062 0.499979 0.249994 H\n0.249979 0.500081 0.749958 H\n0.013842 0.196614 0.417709 O\n0.513913 0.196733 0.917667 O\n0.013921 0.303241 0.582273 O\n0.514055 0.303278 0.082291 O\n0.986126 0.803235 0.582351 O\n0.486164 0.803352 0.082280 O\n0.986008 0.696739 0.417729 O\n0.486120 0.696707 0.917686 O\n0.818200 0.102139 0.677414 O\n0.318333 0.102021 0.177432 O\n0.817963 0.397531 0.322472 O\n0.318187 0.397891 0.822592 O\n0.181615 0.897993 0.322524 O\n0.681832 0.897837 0.822538 O\n0.181762 0.602034 0.677440 O\n0.682050 0.602415 0.177503 O\n0.878091 0.315955 0.757913 O\n0.378155 0.315846 0.257879 O\n0.878261 0.183876 0.241991 O\n0.378078 0.184228 0.742082 O\n0.121794 0.684133 0.242066 O\n0.621822 0.684158 0.742019 O\n0.122013 0.815910 0.757932 O\n0.621644 0.815992 0.258083 O\n0.212894 0.391482 0.428341 O\n0.712863 0.391662 0.928250 O\n0.212912 0.108417 0.571659 O\n0.712979 0.108451 0.071442 O\n0.787089 0.608357 0.571677 O\n0.287125 0.608457 0.071766 O\n0.786980 0.891506 0.428540 O\n0.287101 0.891496 0.928422 O\n0.065239 0.397176 0.213854 O\n0.565193 0.397266 0.713638 O\n0.065083 0.102776 0.786260 O\n0.565239 0.102782 0.286248 O\n0.934799 0.602753 0.786238 O\n0.434924 0.602767 0.286230 O\n0.934574 0.897242 0.213860 O\n0.434801 0.897324 0.713800 O\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Cs",
"V",
"P",
"H",
"O"
],
"chemical_system": "Cs-H-O-P-V",
"density": 3.092001530687707,
"density_atomic": 0.06805568545100903,
"volume": 940.4063683418694,
"volume_molar": 8.848843002742417,
"formula_full": "Cs4 V4 P12 H4 O40",
"formula_reduced": "CsVP3HO10",
"formula_anonymous": "ABCD3E10",
"energy": -482.33424411,
"energy_per_atom": -7.53647256421875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -448.05424411,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000619,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.815000Z",
"spacegroup": 15
},
{
"id": "mp-1215184",
"created_at": "2022-09-04T14:44:30.618259Z",
"structure_string": "Zr1 Ti1 C1 N1\n1.0\n5.260895 -1.590972 0.000000\n5.260895 1.590972 0.000000\n4.779762 0.000000 2.713316\nZr Ti C N\n1 1 1 1\ndirect\n0.250406 0.250406 0.250406 Zr\n0.748699 0.748699 0.748699 Ti\n0.005878 0.005878 0.005878 C\n0.495017 0.495017 0.495017 N\n",
"nsites": 4,
"nelements": 4,
"elements": [
"Zr",
"Ti",
"C",
"N"
],
"chemical_system": "C-N-Ti-Zr",
"density": 6.036229235318081,
"density_atomic": 0.08806583342161826,
"volume": 45.42056600827088,
"volume_molar": 6.838226047516964,
"formula_full": "Zr1 Ti1 C1 N1",
"formula_reduced": "ZrTiCN",
"formula_anonymous": "ABCD",
"energy": -39.29823825,
"energy_per_atom": -9.8245595625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.93723825,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012686,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.138000Z",
"spacegroup": 160
}
]
}