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{
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{
"id": "mp-1213238",
"created_at": "2022-09-04T14:47:25.530017Z",
"structure_string": "Cu2 H4 N4 Cl8\n1.0\n7.665379 0.000000 0.000000\n0.000000 7.665379 0.000000\n0.000000 0.000000 7.542132\nCu H N Cl\n2 4 4 8\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.404790 H\n0.000000 0.000000 0.595210 H\n0.500000 0.500000 0.904790 H\n0.500000 0.500000 0.095210 H\n0.500000 0.000000 0.250000 N\n0.500000 0.000000 0.750000 N\n0.000000 0.500000 0.250000 N\n0.000000 0.500000 0.750000 N\n0.631055 0.368945 0.000000 Cl\n0.368945 0.631055 0.000000 Cl\n0.868945 0.868945 0.500000 Cl\n0.131055 0.131055 0.500000 Cl\n0.188259 0.188259 0.000000 Cl\n0.811741 0.811741 0.000000 Cl\n0.688259 0.311741 0.500000 Cl\n0.311741 0.688259 0.500000 Cl\n",
"nsites": 18,
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"elements": [
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"H",
"N",
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"chemical_system": "Cl-Cu-H-N",
"density": 1.764008564747988,
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"volume": 443.16085764192854,
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"formula_full": "Cu2 H4 N4 Cl8",
"formula_reduced": "CuH2(NCl2)2",
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"updated_at": "2021-11-28T01:38:10.171000Z",
"spacegroup": 136
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{
"id": "mp-1217243",
"created_at": "2022-09-04T14:47:32.812054Z",
"structure_string": "U3 Te5 Pb8 O32\n1.0\n5.875822 0.019185 -0.061768\n0.052055 15.596130 0.006228\n0.030543 0.003227 7.937637\nU Te Pb O\n3 5 8 32\ndirect\n0.999164 0.250805 0.500662 U\n0.000836 0.749195 0.499338 U\n0.000000 0.000000 0.000000 U\n0.000000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.996280 0.253705 0.001353 Te\n0.003720 0.746295 0.998647 Te\n0.000000 0.500000 0.000000 Te\n0.490415 0.166274 0.187509 Pb\n0.484973 0.656891 0.184559 Pb\n0.508558 0.418663 0.292708 Pb\n0.508529 0.915265 0.312878 Pb\n0.515027 0.343109 0.815441 Pb\n0.509585 0.833726 0.812491 Pb\n0.491471 0.084735 0.687122 Pb\n0.491442 0.581337 0.707292 Pb\n0.873177 0.135598 0.004263 O\n0.878002 0.624431 0.001558 O\n0.129553 0.383904 0.495954 O\n0.132468 0.883721 0.495871 O\n0.121998 0.375569 0.998442 O\n0.126823 0.864402 0.995737 O\n0.867532 0.116279 0.504129 O\n0.870447 0.616096 0.504046 O\n0.893393 0.487109 0.250485 O\n0.889376 0.985941 0.265800 O\n0.110231 0.238696 0.233626 O\n0.113233 0.733000 0.232175 O\n0.110624 0.014059 0.734200 O\n0.106607 0.512891 0.749515 O\n0.886767 0.267000 0.767825 O\n0.889769 0.761304 0.766374 O\n0.705282 0.283481 0.432755 O\n0.705330 0.783910 0.434387 O\n0.295045 0.034155 0.065025 O\n0.296675 0.530159 0.064411 O\n0.294670 0.216090 0.565613 O\n0.294718 0.716519 0.567245 O\n0.703325 0.469841 0.935589 O\n0.704955 0.965845 0.934975 O\n0.295217 0.216520 0.934633 O\n0.301162 0.706835 0.929900 O\n0.703569 0.458851 0.556308 O\n0.703850 0.958509 0.567752 O\n0.698838 0.293165 0.070100 O\n0.704783 0.783480 0.065367 O\n0.296150 0.041491 0.432248 O\n0.296431 0.541149 0.443692 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"U",
"Te",
"Pb",
"O"
],
"chemical_system": "O-Pb-Te-U",
"density": 8.039110153260522,
"density_atomic": 0.0659859944629952,
"volume": 727.4270910157804,
"volume_molar": 9.126392364029918,
"formula_full": "U3 Te5 Pb8 O32",
"formula_reduced": "U3Te5(PbO4)8",
"formula_anonymous": "A3B5C8D32",
"energy": -337.82567725,
"energy_per_atom": -7.038034942708333,
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"energy_uncorrected": -315.84167725,
"band_gap": 1.8788,
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"updated_at": "2021-11-28T01:38:10.363000Z",
"spacegroup": 2
},
{
"id": "mp-548609",
"created_at": "2022-09-04T14:47:32.933454Z",
"structure_string": "Tl2 Cu1 S2 O6\n1.0\n2.611689 4.956163 0.000000\n-2.611689 4.956163 0.000000\n0.000000 3.136920 6.789661\nTl Cu S O\n2 1 2 6\ndirect\n0.296868 0.296868 0.626751 Tl\n0.703132 0.703132 0.373249 Tl\n0.500000 0.500000 0.000000 Cu\n0.121925 0.121925 0.104544 S\n0.878075 0.878075 0.895456 S\n0.780287 0.780287 0.783105 O\n0.746684 0.218838 0.813879 O\n0.219713 0.219713 0.216895 O\n0.781162 0.253316 0.186121 O\n0.218838 0.746684 0.813879 O\n0.253316 0.781162 0.186121 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Tl",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-O-S-Tl",
"density": 5.974789554425338,
"density_atomic": 0.06258172897720962,
"volume": 175.7701517643571,
"volume_molar": 9.622841775741097,
"formula_full": "Tl2 Cu1 S2 O6",
"formula_reduced": "Tl2Cu(SO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -62.022238,
"energy_per_atom": -5.638385272727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -57.900238,
"band_gap": 0.0983999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0001905,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.476000Z",
"spacegroup": 12
},
{
"id": "mp-998964",
"created_at": "2022-09-04T14:47:21.986271Z",
"structure_string": "Ti1 Ga1 Fe1 Co1\n1.0\n0.000000 2.907089 2.907089\n2.907089 0.000000 2.907089\n2.907089 2.907089 0.000000\nTi Ga Fe Co\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Fe\n0.750000 0.750000 0.750000 Co\n",
"nsites": 4,
"nelements": 4,
"elements": [
"Ti",
"Ga",
"Fe",
"Co"
],
"chemical_system": "Co-Fe-Ga-Ti",
"density": 7.852732484862467,
"density_atomic": 0.08140573694400621,
"volume": 49.1365860707255,
"volume_molar": 7.397685944594107,
"formula_full": "Ti1 Ga1 Fe1 Co1",
"formula_reduced": "TiGaFeCo",
"formula_anonymous": "ABCD",
"energy": -28.41418338,
"energy_per_atom": -7.103545845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -28.41418338,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.39e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.634000Z",
"spacegroup": 216
},
{
"id": "mp-752766",
"created_at": "2022-09-04T14:47:31.148332Z",
"structure_string": "Li6 Cr3 Si3 O12\n1.0\n5.102004 -0.000186 0.000186\n-2.551163 4.418554 -0.000267\n0.000044 0.000114 11.711802\nLi Cr Si O\n6 3 3 12\ndirect\n0.332987 0.896072 0.585545 Li\n0.103849 0.436864 0.918948 Li\n0.563061 0.666885 0.252273 Li\n0.436915 0.103765 0.081015 Li\n0.667022 0.563100 0.747781 Li\n0.896131 0.332996 0.414446 Li\n0.999848 0.451476 0.166692 Cr\n0.548472 0.548288 0.500054 Cr\n0.451402 0.999738 0.833220 Cr\n0.000029 0.199652 0.666656 Si\n0.199587 0.000047 0.333387 Si\n0.800460 0.800488 0.999956 Si\n0.130758 0.843094 0.960472 O\n0.120372 0.442791 0.559593 O\n0.322382 0.879702 0.226303 O\n0.156870 0.287773 0.293920 O\n0.287834 0.157015 0.706011 O\n0.712219 0.869221 0.627282 O\n0.557342 0.677767 0.892954 O\n0.677677 0.557306 0.107024 O\n0.442695 0.120394 0.440403 O\n0.869233 0.712270 0.372808 O\n0.843170 0.130845 0.039505 O\n0.879690 0.322450 0.773719 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Li-O-Si",
"density": 2.980473293092047,
"density_atomic": 0.09090247330926216,
"volume": 264.01921890891623,
"volume_molar": 6.6248370817281135,
"formula_full": "Li6 Cr3 Si3 O12",
"formula_reduced": "Li2CrSiO4",
"formula_anonymous": "ABC2D4",
"energy": -178.79525187000002,
"energy_per_atom": -7.449802161250001,
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"updated_at": "2021-11-28T01:38:12.358000Z",
"spacegroup": 152
},
{
"id": "mp-1222033",
"created_at": "2022-09-04T14:47:27.075230Z",
"structure_string": "Mn8 Zn6 Ni4 O24\n1.0\n4.260862 4.233888 0.000000\n-4.260862 4.233888 0.000000\n0.000000 4.065812 12.605682\nMn Zn Ni O\n8 6 4 24\ndirect\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.160414 0.167949 0.166102 Mn\n0.839586 0.832051 0.833898 Mn\n0.167949 0.160414 0.666102 Mn\n0.832051 0.839586 0.333898 Mn\n0.500000 0.500000 0.000000 Mn\n0.300681 0.022644 0.416108 Zn\n0.977356 0.699319 0.083892 Zn\n0.634433 0.365567 0.750000 Zn\n0.022644 0.300681 0.916108 Zn\n0.699319 0.977356 0.583892 Zn\n0.365567 0.634433 0.250000 Zn\n0.166981 0.664066 0.667693 Ni\n0.833019 0.335934 0.332307 Ni\n0.664066 0.166981 0.167693 Ni\n0.335934 0.833019 0.832307 Ni\n0.076160 0.071550 0.822717 O\n0.754850 0.763410 0.487457 O\n0.399614 0.395712 0.162667 O\n0.928450 0.923840 0.677283 O\n0.604288 0.600386 0.337333 O\n0.236590 0.245150 0.012543 O\n0.384677 0.926459 0.671598 O\n0.051825 0.595406 0.343058 O\n0.704796 0.251172 0.004064 O\n0.073541 0.615323 0.828402 O\n0.748828 0.295204 0.495936 O\n0.404594 0.948175 0.156942 O\n0.245150 0.236590 0.512543 O\n0.923840 0.928450 0.177283 O\n0.600386 0.604288 0.837333 O\n0.395712 0.399614 0.662667 O\n0.071550 0.076161 0.322717 O\n0.763410 0.754850 0.987457 O\n0.948175 0.404594 0.656942 O\n0.615323 0.073541 0.328402 O\n0.295204 0.748828 0.995936 O\n0.251172 0.704796 0.504064 O\n0.926459 0.384677 0.171598 O\n0.595406 0.051825 0.843058 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
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"Zn",
"Ni",
"O"
],
"chemical_system": "Mn-Ni-O-Zn",
"density": 5.296619666082868,
"density_atomic": 0.09234558007825051,
"volume": 454.8133214866442,
"volume_molar": 6.5213091464659625,
"formula_full": "Mn8 Zn6 Ni4 O24",
"formula_reduced": "Mn4Zn3(NiO6)2",
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"energy": -297.97531045,
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"updated_at": "2021-11-28T01:38:08.909000Z",
"spacegroup": 15
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{
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