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{
"id": "mp-1226760",
"created_at": "2022-09-04T14:40:10.174529Z",
"structure_string": "Ce4 Zr1 O10\n1.0\n-1.907646 1.907646 13.547218\n1.907646 -1.907646 13.547218\n1.907646 1.907646 -13.547218\nCe Zr O\n4 1 10\ndirect\n0.402673 0.402673 0.000000 Ce\n0.800917 0.800917 0.000000 Ce\n0.199083 0.199083 0.000000 Ce\n0.597327 0.597327 0.000000 Ce\n0.000000 0.000000 0.000000 Zr\n0.546321 0.046321 0.500000 O\n0.750000 0.250000 0.500000 O\n0.148138 0.648138 0.500000 O\n0.953679 0.453679 0.500000 O\n0.351862 0.851862 0.500000 O\n0.453679 0.953679 0.500000 O\n0.648138 0.148138 0.500000 O\n0.046321 0.546321 0.500000 O\n0.851862 0.351862 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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{
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"structure_string": "Tb4 Ga4 Pd4\n1.0\n4.491093 0.000000 0.000000\n0.000000 6.977928 0.000000\n0.000000 0.000000 7.680750\nTb Ga Pd\n4 4 4\ndirect\n0.250000 0.482705 0.198163 Tb\n0.750000 0.517295 0.801837 Tb\n0.250000 0.982705 0.301837 Tb\n0.750000 0.017295 0.698163 Tb\n0.250000 0.824442 0.924007 Ga\n0.750000 0.175558 0.075993 Ga\n0.250000 0.324442 0.575993 Ga\n0.750000 0.675558 0.424007 Ga\n0.750000 0.780910 0.096377 Pd\n0.250000 0.219090 0.903623 Pd\n0.750000 0.280910 0.403623 Pd\n0.250000 0.719090 0.596377 Pd\n",
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{
"id": "mp-1200366",
"created_at": "2022-09-04T14:40:56.831509Z",
"structure_string": "H16 Pb4 I12 N4\n1.0\n4.829795 0.000000 0.000000\n0.000000 10.553877 0.000000\n0.000000 0.000000 17.421706\nH Pb I N\n16 4 12 4\ndirect\n0.750000 0.964564 0.272654 H\n0.750000 0.464564 0.227346 H\n0.250000 0.035436 0.727346 H\n0.250000 0.535436 0.772654 H\n0.750000 0.977724 0.369592 H\n0.750000 0.477724 0.130408 H\n0.250000 0.022276 0.630408 H\n0.250000 0.522276 0.869592 H\n0.922216 0.856699 0.326410 H\n0.577784 0.356699 0.173590 H\n0.422216 0.143301 0.673590 H\n0.077784 0.643301 0.826410 H\n0.077784 0.143301 0.673590 H\n0.422216 0.643301 0.826410 H\n0.577784 0.856699 0.326410 H\n0.922216 0.356699 0.173590 H\n0.750000 0.668627 0.558726 Pb\n0.750000 0.168627 0.941274 Pb\n0.250000 0.331373 0.441274 Pb\n0.250000 0.831373 0.058726 Pb\n0.250000 0.477222 0.616231 I\n0.250000 0.977222 0.883769 I\n0.750000 0.522778 0.383769 I\n0.750000 0.022778 0.116231 I\n0.750000 0.807779 0.714715 I\n0.750000 0.307779 0.785285 I\n0.250000 0.192221 0.285285 I\n0.250000 0.692221 0.214715 I\n0.250000 0.842144 0.487914 I\n0.250000 0.342144 0.012086 I\n0.750000 0.157856 0.512086 I\n0.750000 0.657856 0.987914 I\n0.750000 0.914780 0.323999 N\n0.750000 0.414780 0.176001 N\n0.250000 0.085220 0.676001 N\n0.250000 0.585220 0.823999 N\n",
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"formula_full": "H16 Pb4 I12 N4",
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{
"id": "mp-754116",
"created_at": "2022-09-04T14:41:01.320296Z",
"structure_string": "Ba2 Y4 Br16\n1.0\n5.858558 8.559650 0.000000\n-5.858558 8.559650 0.000000\n0.000000 5.517442 9.639670\nBa Y Br\n2 4 16\ndirect\n0.971966 0.028034 0.250000 Ba\n0.028034 0.971966 0.750000 Ba\n0.491933 0.939584 0.229616 Y\n0.939584 0.491933 0.729616 Y\n0.060416 0.508067 0.270384 Y\n0.508067 0.060416 0.770384 Y\n0.597791 0.663186 0.328962 Br\n0.211635 0.978990 0.415027 Br\n0.936947 0.367709 0.204615 Br\n0.323935 0.979854 0.055637 Br\n0.663186 0.597791 0.828962 Br\n0.978990 0.211635 0.915027 Br\n0.367709 0.936947 0.704615 Br\n0.979854 0.323935 0.555637 Br\n0.020146 0.676065 0.444363 Br\n0.632291 0.063053 0.295385 Br\n0.021010 0.788365 0.084973 Br\n0.336814 0.402209 0.171038 Br\n0.676065 0.020146 0.944363 Br\n0.063053 0.632291 0.795385 Br\n0.788365 0.021010 0.584973 Br\n0.402209 0.336814 0.671038 Br\n",
"nsites": 22,
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"elements": [
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"Y",
"Br"
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"volume": 966.8050342290662,
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"formula_full": "Ba2 Y4 Br16",
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"formula_anonymous": "AB2C8",
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"spacegroup": 15
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{
"id": "mp-1223734",
"created_at": "2022-09-04T14:42:18.083297Z",
"structure_string": "K4 La4 Sb4 S18\n1.0\n4.135781 0.000000 0.000000\n0.000000 11.327862 0.000000\n0.000000 0.000000 17.079509\nK La Sb S\n4 4 4 18\ndirect\n0.500000 0.718321 0.057450 K\n0.500000 0.281679 0.942550 K\n0.500000 0.218321 0.442550 K\n0.500000 0.781679 0.557450 K\n0.500000 0.883536 0.294704 La\n0.500000 0.116464 0.705296 La\n0.500000 0.383536 0.205296 La\n0.500000 0.616464 0.794704 La\n0.000000 0.552490 0.383775 Sb\n0.000000 0.447510 0.616225 Sb\n0.000000 0.052490 0.116225 Sb\n0.000000 0.947510 0.883775 Sb\n0.000000 0.850477 0.172483 S\n0.000000 0.149523 0.827517 S\n0.000000 0.350477 0.327517 S\n0.000000 0.649523 0.672483 S\n0.000000 0.828837 0.411860 S\n0.000000 0.171163 0.588140 S\n0.000000 0.328837 0.088140 S\n0.000000 0.671163 0.911860 S\n0.500000 0.500000 0.500000 S\n0.500000 0.000000 0.000000 S\n0.000000 0.508477 0.120823 S\n0.000000 0.491523 0.879177 S\n0.000000 0.008477 0.379177 S\n0.000000 0.991523 0.620823 S\n0.500000 0.614075 0.288199 S\n0.500000 0.385925 0.711801 S\n0.500000 0.114075 0.211801 S\n0.500000 0.885925 0.788199 S\n",
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"density": 3.686092510301465,
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"formula_full": "K4 La4 Sb4 S18",
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{
"id": "mp-1186649",
"created_at": "2022-09-04T14:43:57.512216Z",
"structure_string": "Pm1 Sn1 Pt2\n1.0\n0.000000 3.465990 3.465990\n3.465990 0.000000 3.465990\n3.465990 3.465990 0.000000\nPm Sn Pt\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n",
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"volume": 83.27447660471961,
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"formula_full": "Pm1 Sn1 Pt2",
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{
"id": "mp-1103838",
"created_at": "2022-09-04T14:44:28.091374Z",
"structure_string": "Pd4 Pb2 O8\n1.0\n-2.973698 2.973698 5.115698\n2.973698 -2.973698 5.115698\n2.973698 2.973698 -5.115698\nPd Pb O\n4 2 8\ndirect\n0.375000 0.125000 0.750000 Pd\n0.375000 0.625000 0.250000 Pd\n0.375000 0.625000 0.750000 Pd\n0.875000 0.625000 0.250000 Pd\n0.000000 0.000000 0.000000 Pb\n0.750000 0.250000 0.500000 Pb\n0.752942 0.614801 0.461359 O\n0.153442 0.291583 0.538641 O\n0.596558 0.958417 0.961359 O\n0.997058 0.635199 0.038641 O\n0.708417 0.247058 0.861859 O\n0.385199 0.846558 0.138141 O\n0.364801 0.403442 0.361859 O\n0.041583 0.002942 0.638141 O\n",
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{
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"structure_string": "Sr2 Al4 B4 O14\n1.0\n16.241393 -2.477308 0.000000\n16.241393 2.477308 0.000000\n15.863528 0.000000 4.274152\nSr Al B O\n2 4 4 14\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.215162 0.215162 0.215162 Al\n0.284838 0.284838 0.284838 Al\n0.784838 0.784838 0.784838 Al\n0.715162 0.715162 0.715162 Al\n0.132573 0.132573 0.132573 B\n0.632573 0.632573 0.632573 B\n0.867427 0.867427 0.867427 B\n0.367427 0.367427 0.367427 B\n0.437447 0.889801 0.074180 O\n0.889801 0.074180 0.437447 O\n0.574180 0.389801 0.937447 O\n0.750000 0.750000 0.750000 O\n0.389801 0.937447 0.574180 O\n0.425820 0.610199 0.062553 O\n0.937447 0.574180 0.389801 O\n0.110199 0.925820 0.562553 O\n0.562553 0.110199 0.925820 O\n0.074180 0.437447 0.889801 O\n0.925820 0.562553 0.110199 O\n0.062553 0.425820 0.610199 O\n0.610199 0.062553 0.425820 O\n0.250000 0.250000 0.250000 O\n",
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{
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"created_at": "2022-09-04T14:45:28.523007Z",
"structure_string": "Te2 Mo2 W1 S4\n1.0\n1.649353 -2.856764 0.000000\n1.649353 2.856764 0.000000\n0.000000 0.000000 30.524555\nTe Mo W S\n2 2 1 4\ndirect\n0.000000 0.000000 0.409801 Te\n0.000000 0.000000 0.284132 Te\n0.000000 0.000000 0.115602 Mo\n0.333333 0.666667 0.346975 Mo\n0.000000 0.000000 0.578369 W\n0.333333 0.666667 0.065497 S\n0.333333 0.666667 0.527971 S\n0.333333 0.666667 0.165749 S\n0.333333 0.666667 0.628744 S\n",
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{
"id": "mp-559509",
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"structure_string": "Hg4 Sb12 Xe4 F68\n1.0\n10.754459 0.000000 0.000000\n0.000000 10.820986 0.000000\n0.000000 1.098744 14.040641\nHg Sb Xe F\n4 12 4 68\ndirect\n0.136714 0.958046 0.811773 Hg\n0.636714 0.541954 0.188227 Hg\n0.363286 0.458046 0.811773 Hg\n0.863286 0.041954 0.188227 Hg\n0.243461 0.733640 0.575735 Sb\n0.520403 0.068985 0.739595 Sb\n0.756539 0.266360 0.424265 Sb\n0.872073 0.791748 0.024895 Sb\n0.020403 0.431015 0.260405 Sb\n0.372073 0.708252 0.975105 Sb\n0.743461 0.766360 0.424265 Sb\n0.979597 0.568985 0.739595 Sb\n0.256539 0.233640 0.575735 Sb\n0.127927 0.208252 0.975105 Sb\n0.627927 0.291748 0.024895 Sb\n0.479597 0.931015 0.260405 Sb\n0.089289 0.009936 0.293930 Xe\n0.589289 0.490064 0.706070 Xe\n0.910711 0.990064 0.706070 Xe\n0.410711 0.509936 0.293930 Xe\n0.178499 0.148105 0.685364 F\n0.631307 0.014140 0.217850 F\n0.539591 0.143725 0.012078 F\n0.713758 0.445741 0.052398 F\n0.883322 0.507672 0.844504 F\n0.462008 0.211534 0.798226 F\n0.460409 0.856275 0.987922 F\n0.465484 0.674931 0.863086 F\n0.037992 0.711534 0.798226 F\n0.137975 0.809947 0.481229 F\n0.150421 0.333113 0.318480 F\n0.086293 0.637383 0.623022 F\n0.362025 0.309947 0.481229 F\n0.888176 0.678029 0.461943 F\n0.650421 0.166887 0.681520 F\n0.534516 0.325069 0.136914 F\n0.213758 0.054259 0.947602 F\n0.558104 0.935628 0.665748 F\n0.960409 0.643725 0.012078 F\n0.786242 0.945741 0.052398 F\n0.388176 0.821971 0.538057 F\n0.383322 0.992328 0.155496 F\n0.616678 0.007672 0.844504 F\n0.111824 0.321971 0.538057 F\n0.268380 0.723674 0.081818 F\n0.988882 0.890173 0.946368 F\n0.637975 0.690053 0.518771 F\n0.277202 0.596519 0.504036 F\n0.011118 0.109827 0.053632 F\n0.488882 0.609827 0.053632 F\n0.286242 0.554259 0.947602 F\n0.537992 0.788466 0.201774 F\n0.586293 0.862617 0.376978 F\n0.913707 0.362617 0.376978 F\n0.731620 0.276326 0.918182 F\n0.806979 0.142244 0.339981 F\n0.941896 0.435628 0.665748 F\n0.368693 0.985860 0.782150 F\n0.306979 0.357756 0.660019 F\n0.752194 0.205699 0.107308 F\n0.693021 0.642244 0.339981 F\n0.058104 0.564372 0.334252 F\n0.511118 0.390173 0.946368 F\n0.413707 0.137383 0.623022 F\n0.722798 0.403481 0.495964 F\n0.131307 0.485860 0.782150 F\n0.039591 0.356275 0.987922 F\n0.222798 0.096519 0.504036 F\n0.747806 0.705699 0.107308 F\n0.868693 0.514140 0.217850 F\n0.962008 0.288466 0.201774 F\n0.821501 0.851895 0.314636 F\n0.441896 0.064372 0.334252 F\n0.034516 0.174931 0.863086 F\n0.678499 0.351895 0.314636 F\n0.611824 0.178029 0.461943 F\n0.965484 0.825069 0.136914 F\n0.247806 0.794301 0.892692 F\n0.768380 0.776326 0.918182 F\n0.849579 0.666887 0.681520 F\n0.349579 0.833113 0.318480 F\n0.321501 0.648105 0.685364 F\n0.231620 0.223674 0.081818 F\n0.116678 0.492328 0.155496 F\n0.777202 0.903481 0.495964 F\n0.862025 0.190053 0.518771 F\n0.193021 0.857756 0.660019 F\n0.252194 0.294301 0.892692 F\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Hg",
"Sb",
"Xe",
"F"
],
"chemical_system": "F-Hg-Sb-Xe",
"density": 4.146911452199544,
"density_atomic": 0.05385677373038148,
"volume": 1633.9634535211264,
"volume_molar": 11.181770356590842,
"formula_full": "Hg4 Sb12 Xe4 F68",
"formula_reduced": "HgSb3XeF17",
"formula_anonymous": "ABC3D17",
"energy": -391.68529101,
"energy_per_atom": -4.450969216022727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.26929101,
"band_gap": 2.5858,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001817,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.031000Z",
"spacegroup": 14
},
{
"id": "mp-1211237",
"created_at": "2022-09-04T14:41:16.987107Z",
"structure_string": "La3 As6 Pd9\n1.0\n0.000000 -4.200237 0.000000\n-8.033803 2.100119 2.639805\n0.009882 0.000000 -10.139213\nLa As Pd\n3 6 9\ndirect\n0.844877 0.689753 0.299315 La\n0.155123 0.310247 0.700685 La\n0.000000 0.000000 0.000000 La\n0.800881 0.601761 0.869781 As\n0.199119 0.398239 0.130219 As\n0.537987 0.075974 0.784214 As\n0.462013 0.924026 0.215786 As\n0.635825 0.271649 0.452020 As\n0.364175 0.728351 0.547980 As\n0.956540 0.913080 0.667443 Pd\n0.043460 0.086920 0.332557 Pd\n0.779589 0.559178 0.608326 Pd\n0.220411 0.440822 0.391674 Pd\n0.376782 0.753564 0.799848 Pd\n0.623218 0.246436 0.200152 Pd\n0.500000 0.000000 0.500000 Pd\n0.680127 0.360254 0.968464 Pd\n0.319873 0.639746 0.031536 Pd\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"As",
"Pd"
],
"chemical_system": "As-La-Pd",
"density": 8.855641140631924,
"density_atomic": 0.05262745758611838,
"volume": 342.02678270264545,
"volume_molar": 11.442963495140354,
"formula_full": "La3 As6 Pd9",
"formula_reduced": "LaAs2Pd3",
"formula_anonymous": "AB2C3",
"energy": -105.09152514,
"energy_per_atom": -5.838418063333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0001817,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.288000Z",
"spacegroup": 12
},
{
"id": "mp-757163",
"created_at": "2022-09-04T14:48:14.392372Z",
"structure_string": "Li1 V1 F6\n1.0\n2.479980 -4.295452 0.000000\n2.479980 4.295452 0.000000\n0.000000 0.000000 4.634774\nLi V F\n1 1 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.333333 0.666667 0.000000 V\n0.044486 0.683823 0.229667 F\n0.044486 0.360663 0.770333 F\n0.316177 0.955514 0.770333 F\n0.316177 0.360663 0.229667 F\n0.639337 0.955514 0.229667 F\n0.639337 0.683823 0.770333 F\n",
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"elements": [
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],
"chemical_system": "F-Li-V",
"density": 2.8902868328367033,
"density_atomic": 0.08101666850670335,
"volume": 98.74511193135616,
"volume_molar": 7.43321204265728,
"formula_full": "Li1 V1 F6",
"formula_reduced": "LiVF6",
"formula_anonymous": "ABC6",
"energy": -46.02202045,
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"updated_at": "2021-11-28T01:38:43.426000Z",
"spacegroup": 149
}
]
}