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{
"id": "mp-973655",
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{
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{
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{
"id": "mp-33339",
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"structure_string": "Ba3 Ti3 O8\n1.0\n2.844845 5.048800 0.000000\n-2.844845 5.048800 0.000000\n0.000000 0.209282 7.039284\nBa Ti O\n3 3 8\ndirect\n0.665471 0.665471 0.167311 Ba\n0.334529 0.334529 0.832689 Ba\n0.000000 0.000000 0.500000 Ba\n0.682313 0.682313 0.684032 Ti\n0.317687 0.317687 0.315968 Ti\n0.000000 0.000000 0.000000 Ti\n0.664726 0.172445 0.172869 O\n0.500000 0.000000 0.500000 O\n0.172445 0.664726 0.172869 O\n0.000000 0.500000 0.500000 O\n0.335274 0.827555 0.827131 O\n0.166443 0.166443 0.161397 O\n0.827555 0.335274 0.827131 O\n0.833557 0.833557 0.838603 O\n",
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{
"id": "mp-770043",
"created_at": "2022-09-04T14:45:52.872972Z",
"structure_string": "Li4 Ti2 Cr3 Co3 O16\n1.0\n5.750110 0.000000 0.000000\n2.859018 5.022032 0.000000\n0.158188 0.075851 9.380799\nLi Ti Cr Co O\n4 2 3 3 16\ndirect\n0.665530 0.666051 0.889601 Li\n0.997797 0.994222 0.993431 Li\n0.998842 0.997772 0.496752 Li\n0.330200 0.334065 0.394927 Li\n0.674451 0.667884 0.499420 Ti\n0.338710 0.335690 0.997441 Ti\n0.348567 0.820036 0.222179 Cr\n0.829573 0.342047 0.213125 Cr\n0.173673 0.172915 0.723197 Cr\n0.828814 0.829959 0.213220 Co\n0.171282 0.657884 0.713017 Co\n0.657889 0.171131 0.713027 Co\n0.332681 0.834765 0.598202 O\n0.508172 0.526756 0.343973 O\n0.657985 0.681675 0.103821 O\n0.006391 0.988251 0.304850 O\n0.999649 0.999369 0.801751 O\n0.834556 0.332317 0.597611 O\n0.522324 0.961515 0.339378 O\n0.958105 0.529438 0.339764 O\n0.170092 0.162001 0.094389 O\n0.832783 0.833839 0.600954 O\n0.039291 0.480164 0.839424 O\n0.480288 0.039591 0.839381 O\n0.332654 0.333142 0.608400 O\n0.166302 0.665668 0.098099 O\n0.477983 0.477753 0.832741 O\n0.665117 0.164400 0.095763 O\n",
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"formula_full": "Li4 Ti2 Cr3 Co3 O16",
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{
"id": "mp-569121",
"created_at": "2022-09-04T14:45:53.016544Z",
"structure_string": "La8 B12 Cl4\n1.0\n3.898959 -6.753195 0.000000\n3.898959 6.753195 0.000000\n0.000000 0.000000 8.291193\nLa B Cl\n8 12 4\ndirect\n0.500081 0.000727 0.224576 La\n0.500081 0.000727 0.775424 La\n0.500646 0.499919 0.224576 La\n0.999273 0.499354 0.224576 La\n0.500646 0.499919 0.775424 La\n0.999273 0.499354 0.775424 La\n0.000000 0.000000 0.239479 La\n0.000000 0.000000 0.760521 La\n0.524906 0.262580 0.000000 B\n0.262613 0.524989 0.000000 B\n0.722480 0.861212 0.000000 B\n0.861560 0.138346 0.000000 B\n0.276786 0.138440 0.000000 B\n0.262376 0.737387 0.000000 B\n0.737420 0.262326 0.000000 B\n0.138733 0.277520 0.000000 B\n0.475011 0.737624 0.000000 B\n0.861654 0.723214 0.000000 B\n0.737674 0.475094 0.000000 B\n0.138788 0.861267 0.000000 B\n0.338510 0.173524 0.500000 Cl\n0.835014 0.661490 0.500000 Cl\n0.826476 0.164986 0.500000 Cl\n0.333333 0.666667 0.500000 Cl\n",
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{
"id": "mp-1025372",
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"structure_string": "Y2 Cr2 C3\n1.0\n1.691845 5.229830 0.000000\n-1.691845 5.229830 0.000000\n0.000000 1.516392 5.370020\nY Cr C\n2 2 3\ndirect\n0.394226 0.394226 0.317643 Y\n0.605774 0.605774 0.682357 Y\n0.156678 0.156678 0.108878 Cr\n0.843322 0.843322 0.891122 Cr\n0.714044 0.714044 0.228412 C\n0.285956 0.285956 0.771588 C\n0.000000 0.000000 0.000000 C\n",
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{
"id": "mp-1045937",
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"structure_string": "Mg2 Co9 O13\n1.0\n1.463826 4.963092 0.000000\n-1.463826 4.963092 0.000000\n0.000000 2.459318 16.417098\nMg Co O\n2 9 13\ndirect\n0.790259 0.790259 0.227400 Mg\n0.209741 0.209741 0.772600 Mg\n0.500000 0.500000 0.500000 Co\n0.354099 0.354099 0.039982 Co\n0.645901 0.645901 0.960018 Co\n0.246604 0.246604 0.416704 Co\n0.753396 0.753396 0.583296 Co\n0.066293 0.066293 0.128106 Co\n0.933707 0.933707 0.871894 Co\n0.002465 0.002465 0.329003 Co\n0.997535 0.997535 0.670997 Co\n0.000000 0.000000 0.000000 O\n0.138537 0.138537 0.223859 O\n0.861463 0.861463 0.776141 O\n0.698345 0.698345 0.073492 O\n0.301655 0.301655 0.926508 O\n0.421469 0.421469 0.146747 O\n0.578531 0.578531 0.853253 O\n0.363413 0.363413 0.307477 O\n0.636587 0.636587 0.692523 O\n0.605556 0.605556 0.390925 O\n0.394444 0.394444 0.609075 O\n0.871506 0.871506 0.465366 O\n0.128494 0.128494 0.534634 O\n",
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{
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{
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{
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"formula_full": "K1 Ni2 S2",
"formula_reduced": "K(NiS)2",
"formula_anonymous": "AB2C2",
"energy": -24.949315590000005,
"energy_per_atom": -4.989863118000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.943315590000005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9448451,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.031000Z",
"spacegroup": 139
},
{
"id": "mp-1186581",
"created_at": "2022-09-04T14:45:53.318671Z",
"structure_string": "Pm2 Ge6\n1.0\n3.101477 -5.371916 0.000000\n3.101477 5.371916 0.000000\n0.000000 0.000000 5.124868\nPm Ge\n2 6\ndirect\n0.333333 0.666667 0.750000 Pm\n0.666667 0.333333 0.250000 Pm\n0.146553 0.293107 0.250000 Ge\n0.706893 0.853447 0.250000 Ge\n0.146553 0.853447 0.250000 Ge\n0.853447 0.706893 0.750000 Ge\n0.293107 0.146553 0.750000 Ge\n0.853447 0.146553 0.750000 Ge\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pm",
"Ge"
],
"chemical_system": "Ge-Pm",
"density": 7.057965609835276,
"density_atomic": 0.0468467567467825,
"volume": 170.76955920858813,
"volume_molar": 12.854979038465899,
"formula_full": "Pm2 Ge6",
"formula_reduced": "PmGe3",
"formula_anonymous": "AB3",
"energy": -40.50100943,
"energy_per_atom": -5.06262617875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.50100943,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.19e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.971000Z",
"spacegroup": 194
}
]
}