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{
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{
"id": "mp-755455",
"created_at": "2022-09-04T14:40:32.761418Z",
"structure_string": "Cu1 Te1 O4\n1.0\n3.006178 0.000000 0.000000\n0.000000 5.355754 0.000000\n0.000000 2.209767 5.187462\nCu Te O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Te\n0.000000 0.596151 0.681655 O\n0.500000 0.867264 0.238964 O\n0.000000 0.403849 0.318345 O\n0.500000 0.132736 0.761036 O\n",
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{
"id": "mp-755012",
"created_at": "2022-09-04T14:40:24.650592Z",
"structure_string": "Li4 Ti3 Mn2 Sn3 O16\n1.0\n6.162554 0.014606 0.006193\n-3.068626 5.315039 -0.000017\n0.008317 0.004775 10.041546\nLi Ti Mn Sn O\n4 3 2 3 16\ndirect\n0.340455 0.670248 0.885953 Li\n0.976715 0.988353 0.996518 Li\n0.984679 0.992352 0.501484 Li\n0.672581 0.336295 0.391417 Li\n0.661284 0.830652 0.218914 Ti\n0.832003 0.169849 0.716056 Ti\n0.831920 0.662254 0.716028 Ti\n0.338863 0.669446 0.501200 Mn\n0.671596 0.335816 0.996668 Mn\n0.168477 0.831431 0.214478 Sn\n0.168483 0.337066 0.214480 Sn\n0.338398 0.169195 0.714543 Sn\n0.145416 0.837868 0.605292 O\n0.033384 0.516708 0.334883 O\n0.346455 0.673231 0.099913 O\n0.989209 0.994614 0.319919 O\n0.988015 0.994023 0.815426 O\n0.145410 0.307547 0.605295 O\n0.497842 0.971391 0.328051 O\n0.497838 0.526475 0.328055 O\n0.305186 0.152596 0.097809 O\n0.689763 0.844854 0.612415 O\n0.529289 0.494973 0.827876 O\n0.529294 0.034328 0.827874 O\n0.684293 0.342156 0.604331 O\n0.833064 0.687322 0.106389 O\n0.967022 0.483510 0.820191 O\n0.833063 0.145745 0.106384 O\n",
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{
"id": "mp-23188",
"created_at": "2022-09-04T14:40:21.371917Z",
"structure_string": "In4 Bi2\n1.0\n2.790384 -4.833088 0.000000\n2.790384 4.833088 0.000000\n0.000000 0.000000 6.682238\nIn Bi\n4 2\ndirect\n0.000000 0.000000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.333333 0.666667 0.750000 In\n0.666667 0.333333 0.250000 In\n0.333333 0.666667 0.250000 Bi\n0.666667 0.333333 0.750000 Bi\n",
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{
"id": "mp-1236436",
"created_at": "2022-09-04T14:40:25.645055Z",
"structure_string": "K2 Ba1 Li1 Co1 N6 O12\n1.0\n6.823073 0.480047 -3.144920\n-2.210621 6.685867 -3.878353\n0.466199 -0.222165 7.269569\nK Ba Li Co N O\n2 1 1 1 6 12\ndirect\n0.365438 0.829821 0.619769 K\n0.722128 0.256570 0.469820 K\n0.463443 0.493556 0.982361 Ba\n0.949686 0.538107 0.173496 Li\n0.985168 0.997535 0.992518 Co\n0.195845 0.825445 0.016234 N\n0.774501 0.161413 0.964473 N\n0.164436 0.208342 0.395297 N\n0.852753 0.789469 0.602834 N\n0.164706 0.207580 0.005880 N\n0.808054 0.806531 0.014142 N\n0.669038 0.149119 0.773992 O\n0.790856 0.327923 0.156322 O\n0.224782 0.701956 0.834429 O\n0.281595 0.817456 0.196607 O\n0.316735 0.167261 0.970788 O\n0.676943 0.688082 0.493104 O\n0.822508 0.626521 0.955709 O\n0.667104 0.860621 0.070232 O\n0.940981 0.765575 0.474233 O\n0.340014 0.302119 0.481236 O\n0.107765 0.221176 0.545345 O\n0.153021 0.391757 0.086179 O\n",
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{
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{
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{
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{
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{
"id": "mp-1214954",
"created_at": "2022-09-04T14:40:16.666167Z",
"structure_string": "Ba8 Y4 V12 O44\n1.0\n0.000000 -7.784274 0.000000\n-12.128020 0.000000 2.835359\n0.020418 0.000000 -11.376599\nBa Y V O\n8 4 12 44\ndirect\n0.275632 0.770874 0.942497 Ba\n0.724368 0.229126 0.057503 Ba\n0.775632 0.229126 0.557503 Ba\n0.224368 0.770874 0.442497 Ba\n0.747432 0.554030 0.889280 Ba\n0.252568 0.445970 0.110720 Ba\n0.247432 0.445970 0.610720 Ba\n0.752568 0.554030 0.389280 Ba\n0.501297 0.997317 0.716215 Y\n0.498703 0.002683 0.283785 Y\n0.001297 0.002683 0.783785 Y\n0.998703 0.997317 0.216215 Y\n0.755713 0.906829 0.976801 V\n0.244287 0.093171 0.023199 V\n0.255713 0.093171 0.523199 V\n0.744287 0.906829 0.476801 V\n0.519488 0.684868 0.672730 V\n0.480512 0.315132 0.327270 V\n0.019488 0.315132 0.827270 V\n0.980512 0.684868 0.172730 V\n0.980998 0.688552 0.672015 V\n0.019002 0.311448 0.327985 V\n0.480998 0.311448 0.827985 V\n0.519002 0.688552 0.172015 V\n0.447353 0.819959 0.716513 O\n0.552647 0.180041 0.283487 O\n0.947353 0.180041 0.783487 O\n0.052647 0.819959 0.216513 O\n0.548399 0.175517 0.804014 O\n0.451601 0.824483 0.195986 O\n0.048399 0.824483 0.695986 O\n0.951601 0.175517 0.304014 O\n0.750461 0.664628 0.666856 O\n0.249539 0.335372 0.333144 O\n0.250461 0.335372 0.833144 O\n0.749539 0.664628 0.166856 O\n0.944681 0.375292 0.966902 O\n0.055319 0.624708 0.033098 O\n0.444681 0.624708 0.533098 O\n0.555319 0.375292 0.466902 O\n0.939864 0.390094 0.731067 O\n0.060136 0.609906 0.268933 O\n0.439864 0.609906 0.768933 O\n0.560136 0.390094 0.231067 O\n0.782996 0.987632 0.625598 O\n0.217004 0.012368 0.374402 O\n0.282996 0.012368 0.874402 O\n0.717004 0.987632 0.125598 O\n0.974538 0.884665 0.975555 O\n0.025462 0.115335 0.024445 O\n0.474538 0.115335 0.524445 O\n0.525462 0.884665 0.475555 O\n0.643669 0.786595 0.946982 O\n0.356331 0.213405 0.053018 O\n0.143669 0.213405 0.553018 O\n0.856331 0.786595 0.446982 O\n0.721062 0.984372 0.864625 O\n0.278938 0.015628 0.135375 O\n0.221062 0.015628 0.635375 O\n0.778938 0.984372 0.364625 O\n0.558258 0.370013 0.718091 O\n0.441742 0.629987 0.281909 O\n0.058258 0.629987 0.781909 O\n0.941742 0.370013 0.218091 O\n0.563634 0.385610 0.960971 O\n0.436366 0.614390 0.039029 O\n0.063634 0.614390 0.539029 O\n0.936366 0.385610 0.460971 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Ba",
"Y",
"V",
"O"
],
"chemical_system": "Ba-O-V-Y",
"density": 4.283650046958455,
"density_atomic": 0.06333892741220334,
"volume": 1073.589382994487,
"volume_molar": 9.507803504168164,
"formula_full": "Ba8 Y4 V12 O44",
"formula_reduced": "Ba2YV3O11",
"formula_anonymous": "AB2C3D11",
"energy": -571.97582457,
"energy_per_atom": -8.41140918485294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.34782457,
"band_gap": 3.4645,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015799,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.151000Z",
"spacegroup": 14
},
{
"id": "mp-1238838",
"created_at": "2022-09-04T14:40:18.594150Z",
"structure_string": "Ti4 Cr4 Cu4 S16\n1.0\n6.328218 -0.025459 0.547520\n-0.082448 7.219691 1.113205\n-0.041468 -0.070439 12.185628\nTi Cr Cu S\n4 4 4 16\ndirect\n0.140637 0.701722 0.703168 Ti\n0.856752 0.296076 0.298937 Ti\n0.776059 0.110259 0.999384 Ti\n0.366292 0.559039 0.294554 Ti\n0.242218 0.881870 0.999198 Cr\n0.631290 0.440862 0.706889 Cr\n0.375069 0.047625 0.292168 Cr\n0.633067 0.955357 0.703570 Cr\n0.126561 0.199723 0.703167 Cu\n0.870767 0.801985 0.295350 Cu\n0.254419 0.373800 0.994839 Cu\n0.746009 0.627518 0.001503 Cu\n0.104258 0.654566 0.892553 S\n0.889078 0.347795 0.110400 S\n0.100819 0.147087 0.893453 S\n0.904486 0.848249 0.104998 S\n0.188505 0.784374 0.368511 S\n0.805395 0.219310 0.634860 S\n0.190904 0.280609 0.366784 S\n0.804735 0.712892 0.637010 S\n0.314296 0.972290 0.632626 S\n0.687797 0.027811 0.371638 S\n0.315149 0.461975 0.634774 S\n0.688523 0.537970 0.369582 S\n0.399177 0.096323 0.103272 S\n0.587078 0.906141 0.891552 S\n0.392438 0.608135 0.104565 S\n0.608221 0.398640 0.890694 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ti",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Ti",
"density": 3.47578927779467,
"density_atomic": 0.050235642387720394,
"volume": 557.3731850365334,
"volume_molar": 11.987784914784035,
"formula_full": "Ti4 Cr4 Cu4 S16",
"formula_reduced": "TiCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -179.7128207,
"energy_per_atom": -6.418315025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.6648207,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0015266,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.155000Z",
"spacegroup": 1
}
]
}