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{
"id": "mp-1245585",
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{
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{
"id": "mp-1024070",
"created_at": "2022-09-04T14:41:19.393363Z",
"structure_string": "Na16 Zn12 S20\n1.0\n3.931371 0.000000 0.000000\n0.000000 13.188784 0.000000\n0.000000 0.000000 18.874952\nNa Zn S\n16 12 20\ndirect\n0.250000 0.997678 0.764805 Na\n0.250000 0.497678 0.735195 Na\n0.750000 0.002322 0.235195 Na\n0.750000 0.502322 0.264805 Na\n0.250000 0.007462 0.417192 Na\n0.250000 0.507462 0.082808 Na\n0.750000 0.992538 0.582808 Na\n0.750000 0.492538 0.917192 Na\n0.250000 0.109424 0.950585 Na\n0.250000 0.609424 0.549415 Na\n0.750000 0.890576 0.049415 Na\n0.750000 0.390576 0.450585 Na\n0.250000 0.273224 0.833752 Na\n0.250000 0.773224 0.666248 Na\n0.750000 0.726776 0.166248 Na\n0.750000 0.226776 0.333752 Na\n0.250000 0.209324 0.541008 Zn\n0.250000 0.709324 0.958992 Zn\n0.750000 0.790676 0.458992 Zn\n0.750000 0.290676 0.041008 Zn\n0.250000 0.319276 0.216981 Zn\n0.250000 0.819276 0.283019 Zn\n0.750000 0.680724 0.783019 Zn\n0.750000 0.180724 0.716981 Zn\n0.250000 0.575896 0.368796 Zn\n0.250000 0.075896 0.131204 Zn\n0.750000 0.424104 0.631204 Zn\n0.750000 0.924104 0.868796 Zn\n0.250000 0.125069 0.653257 S\n0.250000 0.625069 0.846743 S\n0.750000 0.874931 0.346743 S\n0.750000 0.374931 0.153257 S\n0.250000 0.148265 0.245221 S\n0.250000 0.648265 0.254779 S\n0.750000 0.851735 0.754779 S\n0.750000 0.351735 0.745221 S\n0.250000 0.342658 0.977410 S\n0.250000 0.842658 0.522590 S\n0.750000 0.657342 0.022590 S\n0.750000 0.157342 0.477410 S\n0.250000 0.393077 0.338481 S\n0.250000 0.893077 0.161519 S\n0.750000 0.606923 0.661519 S\n0.750000 0.106923 0.838481 S\n0.250000 0.388310 0.563325 S\n0.250000 0.888310 0.936675 S\n0.750000 0.611690 0.436675 S\n0.750000 0.111690 0.063325 S\n",
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"formula_full": "Na16 Zn12 S20",
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{
"id": "mp-978537",
"created_at": "2022-09-04T14:41:20.006104Z",
"structure_string": "Sm1 Ho1 Zn2\n1.0\n0.000000 3.602778 3.602778\n3.602778 0.000000 3.602778\n3.602778 3.602778 0.000000\nSm Ho Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Ho\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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{
"id": "mp-759438",
"created_at": "2022-09-04T14:41:18.231004Z",
"structure_string": "Li12 Co2 O2 F12\n1.0\n0.002047 -2.054655 -2.052229\n14.621440 -0.006565 -2.060419\n-0.000504 -4.108926 4.103990\nLi Co O F\n12 2 2 12\ndirect\n0.002816 0.993987 0.498368 Li\n0.002807 0.994239 0.998756 Li\n0.854368 0.291453 0.572659 Li\n0.854359 0.291705 0.073048 Li\n0.282754 0.434580 0.358805 Li\n0.282722 0.434602 0.858471 Li\n0.574465 0.851089 0.712939 Li\n0.574432 0.851112 0.212604 Li\n0.713488 0.573056 0.643257 Li\n0.713476 0.573080 0.143262 Li\n0.143771 0.712592 0.428117 Li\n0.143759 0.712616 0.928122 Li\n0.428584 0.142853 0.285719 Co\n0.428583 0.142853 0.785718 Co\n0.929000 0.144797 0.536124 O\n0.928055 0.140923 0.035335 O\n0.504997 0.989756 0.748599 F\n0.504143 0.989490 0.246533 F\n0.353072 0.296296 0.324807 F\n0.352285 0.296029 0.822740 F\n0.782788 0.433951 0.608696 F\n0.782853 0.433820 0.108496 F\n0.073880 0.851948 0.463140 F\n0.073949 0.851819 0.962945 F\n0.213498 0.573370 0.393248 F\n0.213498 0.573371 0.893282 F\n0.643798 0.712305 0.678085 F\n0.643798 0.712306 0.178120 F\n",
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"volume": 246.56728166891705,
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"formula_full": "Li12 Co2 O2 F12",
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{
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"created_at": "2022-09-04T14:41:18.232543Z",
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{
"id": "mp-17734",
"created_at": "2022-09-04T14:41:18.232803Z",
"structure_string": "Sr4 Ho8 Cu4 O20\n1.0\n5.620607 0.000000 0.000000\n0.000000 7.149075 0.000000\n0.000000 0.000000 12.044686\nSr Ho Cu O\n4 8 4 20\ndirect\n0.750000 0.079034 0.088219 Sr\n0.750000 0.420966 0.588219 Sr\n0.250000 0.579034 0.411781 Sr\n0.250000 0.920966 0.911781 Sr\n0.250000 0.394777 0.073310 Ho\n0.750000 0.613275 0.213525 Ho\n0.750000 0.886725 0.713525 Ho\n0.250000 0.113275 0.286475 Ho\n0.750000 0.605223 0.926690 Ho\n0.750000 0.894777 0.426690 Ho\n0.250000 0.105223 0.573310 Ho\n0.250000 0.386725 0.786475 Ho\n0.250000 0.779567 0.162616 Cu\n0.750000 0.220433 0.837384 Cu\n0.750000 0.279567 0.337384 Cu\n0.250000 0.720433 0.662616 Cu\n0.250000 0.424247 0.594421 O\n0.750000 0.575753 0.405579 O\n0.750000 0.924247 0.905579 O\n0.250000 0.075753 0.094421 O\n0.004803 0.850327 0.275686 O\n0.504803 0.149673 0.724314 O\n0.995197 0.350327 0.224314 O\n0.495197 0.649673 0.775686 O\n0.995197 0.149673 0.724314 O\n0.495197 0.850327 0.275686 O\n0.004803 0.649673 0.775686 O\n0.504803 0.350327 0.224314 O\n0.493385 0.663389 0.066958 O\n0.993385 0.336611 0.933042 O\n0.506615 0.163389 0.433042 O\n0.006615 0.836611 0.566958 O\n0.993385 0.163389 0.433042 O\n0.493385 0.836611 0.566958 O\n0.006615 0.663389 0.066958 O\n0.506615 0.336611 0.933042 O\n",
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{
"id": "mp-753266",
"created_at": "2022-09-04T14:41:18.236739Z",
"structure_string": "Co4 C4 O14\n1.0\n4.232020 2.448695 0.000000\n-4.232020 2.448695 0.000000\n0.000000 0.466826 15.926717\nCo C O\n4 4 14\ndirect\n0.342268 0.671007 0.862135 Co\n0.328993 0.657732 0.637865 Co\n0.657732 0.328993 0.137865 Co\n0.671007 0.342268 0.362135 Co\n0.668520 0.335419 0.902915 C\n0.664581 0.331480 0.597085 C\n0.335419 0.668520 0.402915 C\n0.331480 0.664581 0.097085 C\n0.063601 0.655976 0.402672 O\n0.410739 0.348717 0.906816 O\n0.344024 0.936399 0.097328 O\n0.406131 0.063263 0.599774 O\n0.063263 0.406131 0.099774 O\n0.651283 0.589261 0.593184 O\n0.333515 0.666485 0.750000 O\n0.666485 0.333515 0.250000 O\n0.936737 0.593869 0.900226 O\n0.348717 0.410739 0.406816 O\n0.655976 0.063601 0.902672 O\n0.593869 0.936737 0.400226 O\n0.936399 0.344024 0.597328 O\n0.589261 0.651283 0.093184 O\n",
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{
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"created_at": "2022-09-04T14:41:18.243685Z",
"structure_string": "Ag6 Hg1 N1 O11\n1.0\n0.000000 5.072996 5.137065\n4.972564 0.000000 5.137065\n4.972564 5.072996 0.000000\nAg Hg N O\n6 1 1 11\ndirect\n0.499648 0.995836 0.500352 Ag\n0.498736 0.498736 0.001264 Ag\n0.500256 0.002642 0.997358 Ag\n0.995836 0.499648 0.004164 Ag\n0.998736 0.998736 0.501264 Ag\n0.002642 0.500256 0.499744 Ag\n0.001023 0.001023 0.998977 Hg\n0.472662 0.472662 0.527338 N\n0.575450 0.143212 0.143353 O\n0.136100 0.141984 0.147774 O\n0.143212 0.575450 0.137984 O\n0.141984 0.136100 0.574141 O\n0.425859 0.852226 0.858016 O\n0.862016 0.856647 0.856788 O\n0.852226 0.425859 0.863900 O\n0.856647 0.862016 0.424550 O\n0.424046 0.641437 0.358563 O\n0.348884 0.348884 0.651116 O\n0.641437 0.424046 0.575954 O\n",
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{
"id": "mp-1200700",
"created_at": "2022-09-04T14:41:18.244336Z",
"structure_string": "Pr6 Zn44\n1.0\n-4.470262 4.470262 10.621769\n4.470262 -4.470262 10.621769\n4.470262 4.470262 -10.621769\nPr Zn\n6 44\ndirect\n0.619037 0.619037 0.000000 Pr\n0.369037 0.869037 0.500000 Pr\n0.130963 0.630963 0.500000 Pr\n0.380963 0.380963 0.000000 Pr\n0.750000 0.250000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.071983 0.546990 0.991096 Zn\n0.555893 0.546990 0.475007 Zn\n0.296990 0.321983 0.491096 Zn\n0.830887 0.321983 0.024993 Zn\n0.071983 0.080887 0.524993 Zn\n0.555893 0.080887 0.008904 Zn\n0.296990 0.805893 0.975007 Zn\n0.830887 0.805893 0.508904 Zn\n0.678017 0.703010 0.508904 Zn\n0.194107 0.703010 0.024993 Zn\n0.453010 0.928017 0.008904 Zn\n0.919113 0.928017 0.475007 Zn\n0.678017 0.169113 0.975007 Zn\n0.194107 0.169113 0.491096 Zn\n0.453010 0.444107 0.524993 Zn\n0.919113 0.444107 0.991096 Zn\n0.498533 0.270769 0.772236 Zn\n0.020769 0.748533 0.272236 Zn\n0.476296 0.748533 0.727764 Zn\n0.498533 0.726296 0.227764 Zn\n0.251467 0.979231 0.727764 Zn\n0.729231 0.501467 0.227764 Zn\n0.273704 0.501467 0.772236 Zn\n0.251467 0.523704 0.272236 Zn\n0.757630 0.609365 0.851735 Zn\n0.359365 0.007630 0.351735 Zn\n0.655894 0.007630 0.648265 Zn\n0.757630 0.905894 0.148265 Zn\n0.992370 0.640635 0.648265 Zn\n0.390635 0.242370 0.148265 Zn\n0.094106 0.242370 0.851735 Zn\n0.992370 0.344106 0.351735 Zn\n0.611932 0.961453 0.349522 Zn\n0.711453 0.861932 0.849522 Zn\n0.012410 0.861932 0.150478 Zn\n0.611932 0.262410 0.650478 Zn\n0.138068 0.288547 0.150478 Zn\n0.038547 0.388068 0.650478 Zn\n0.737590 0.388068 0.349522 Zn\n0.138068 0.987590 0.849522 Zn\n0.875000 0.625000 0.750000 Zn\n0.375000 0.125000 0.250000 Zn\n0.875000 0.125000 0.750000 Zn\n0.875000 0.125000 0.250000 Zn\n",
"nsites": 50,
"nelements": 2,
"elements": [
"Pr",
"Zn"
],
"chemical_system": "Pr-Zn",
"density": 7.282338802288153,
"density_atomic": 0.05889076628877237,
"volume": 849.0295363932561,
"volume_molar": 10.225950755115461,
"formula_full": "Pr6 Zn44",
"formula_reduced": "Pr3Zn22",
"formula_anonymous": "A3B22",
"energy": -98.35003537,
"energy_per_atom": -1.9670007074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.35003537,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005146,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.750000Z",
"spacegroup": 141
},
{
"id": "mp-1046666",
"created_at": "2022-09-04T14:41:18.316759Z",
"structure_string": "Mg2 Cr2 P2 O10\n1.0\n4.103247 3.352748 0.000000\n-4.103247 3.352748 0.000000\n0.000000 2.918852 6.422793\nMg Cr P O\n2 2 2 10\ndirect\n0.830539 0.169461 0.750000 Mg\n0.169461 0.830539 0.250000 Mg\n0.500000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.169988 0.830012 0.750000 P\n0.830012 0.169988 0.250000 P\n0.377618 0.824632 0.866930 O\n0.175368 0.622382 0.633070 O\n0.622382 0.175368 0.133070 O\n0.824632 0.377618 0.366930 O\n0.786253 0.875987 0.398919 O\n0.124013 0.213747 0.101081 O\n0.213747 0.124013 0.601081 O\n0.875987 0.786253 0.898919 O\n0.407229 0.592771 0.250000 O\n0.592771 0.407229 0.750000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Mg-O-P",
"density": 3.5194040374852094,
"density_atomic": 0.09053937430225395,
"volume": 176.71869419581006,
"volume_molar": 6.6514053210660204,
"formula_full": "Mg2 Cr2 P2 O10",
"formula_reduced": "MgCrPO5",
"formula_anonymous": "ABCD5",
"energy": -125.80464237,
"energy_per_atom": -7.862790148125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.93664237,
"band_gap": 1.4192,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9995997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.282000Z",
"spacegroup": 15
},
{
"id": "mp-1177123",
"created_at": "2022-09-04T14:41:14.940418Z",
"structure_string": "Li5 Ti2 Fe3 O10\n1.0\n5.194251 0.000000 0.000000\n0.884733 5.140348 0.000000\n2.538693 2.185210 7.173270\nLi Ti Fe O\n5 2 3 10\ndirect\n0.491213 0.774869 0.407499 Li\n0.509217 0.601617 0.793893 Li\n0.998833 0.505603 0.496940 Li\n0.501981 0.215807 0.596321 Li\n0.488087 0.403861 0.209999 Li\n0.016392 0.902580 0.690777 Ti\n0.975738 0.110349 0.310828 Ti\n0.495549 0.994552 0.005578 Fe\n0.997471 0.698248 0.107655 Fe\n0.001059 0.307691 0.895591 Fe\n0.233553 0.969414 0.836229 O\n0.778834 0.868960 0.544052 O\n0.770248 0.652414 0.930899 O\n0.238234 0.776988 0.248904 O\n0.230423 0.567987 0.666191 O\n0.756304 0.423438 0.351725 O\n0.764852 0.221919 0.762556 O\n0.224763 0.337420 0.061966 O\n0.218120 0.132595 0.458739 O\n0.769292 0.063610 0.152326 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.9705585009179067,
"density_atomic": 0.10442328807517315,
"volume": 191.52815783393285,
"volume_molar": 5.767047629897202,
"formula_full": "Li5 Ti2 Fe3 O10",
"formula_reduced": "Li5Ti2Fe3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -149.30810225000002,
"energy_per_atom": -7.465405112500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.67010225,
"band_gap": 1.7744000000000004,
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"is_magnetic": true,
"total_magnetization": 13.0127638,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.919000Z",
"spacegroup": 1
}
]
}