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{
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"results": [
{
"id": "mp-1195223",
"created_at": "2022-09-04T14:45:35.119461Z",
"structure_string": "Ga8 B12 O32\n1.0\n3.773067 -5.275471 0.000000\n3.773067 5.275471 0.000000\n0.000000 0.000000 10.784344\nGa B O\n8 12 32\ndirect\n0.793505 0.793505 0.868469 Ga\n0.206495 0.206495 0.131531 Ga\n0.706495 0.706495 0.368469 Ga\n0.293505 0.293505 0.631531 Ga\n0.647502 0.352498 0.000000 Ga\n0.147502 0.852498 0.500000 Ga\n0.352498 0.647502 0.000000 Ga\n0.852498 0.147502 0.500000 Ga\n0.275643 0.026235 0.866947 B\n0.973765 0.724357 0.133053 B\n0.473765 0.224357 0.366947 B\n0.775643 0.526235 0.633053 B\n0.724357 0.973765 0.133053 B\n0.026235 0.275643 0.866947 B\n0.526235 0.775643 0.633053 B\n0.224357 0.473765 0.366947 B\n0.648735 0.148735 0.750000 B\n0.851265 0.351265 0.250000 B\n0.351265 0.851265 0.250000 B\n0.148735 0.648735 0.750000 B\n0.757376 0.213706 0.139351 O\n0.786294 0.242624 0.860649 O\n0.286294 0.742624 0.639351 O\n0.257376 0.713706 0.360649 O\n0.242624 0.786294 0.860649 O\n0.213706 0.757376 0.139351 O\n0.713706 0.257376 0.360649 O\n0.742624 0.286294 0.639351 O\n0.367111 0.108940 0.987502 O\n0.891060 0.632889 0.012498 O\n0.391060 0.132889 0.487502 O\n0.867111 0.608940 0.512498 O\n0.632889 0.891060 0.012498 O\n0.108940 0.367111 0.987502 O\n0.608940 0.867111 0.512498 O\n0.132889 0.391060 0.487502 O\n0.055146 0.055146 0.854799 O\n0.944854 0.944854 0.145201 O\n0.444854 0.444854 0.354799 O\n0.555146 0.555146 0.645201 O\n0.420468 0.147652 0.765193 O\n0.852348 0.579532 0.234807 O\n0.352348 0.079532 0.265193 O\n0.920468 0.647652 0.734807 O\n0.579532 0.852348 0.234807 O\n0.147652 0.420468 0.765193 O\n0.647652 0.920468 0.734807 O\n0.079532 0.352348 0.265193 O\n0.540705 0.540705 0.888335 O\n0.459295 0.459295 0.111665 O\n0.959295 0.959295 0.388335 O\n0.040705 0.040705 0.611665 O\n",
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"elements": [
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"B",
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"volume": 429.3183835145766,
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"formula_full": "Ga8 B12 O32",
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"energy": -388.85367159,
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"updated_at": "2021-11-28T01:37:12.803000Z",
"spacegroup": 64
},
{
"id": "mp-674420",
"created_at": "2022-09-04T14:42:51.642057Z",
"structure_string": "Li8 Ni4 O12\n1.0\n4.266863 2.463478 0.000000\n-4.266863 2.463478 0.000000\n0.000000 1.652048 9.425117\nLi Ni O\n8 4 12\ndirect\n0.841664 0.680183 0.500258 Li\n0.680183 0.841664 0.000258 Li\n0.500000 0.000000 0.500000 Li\n0.084107 0.915893 0.750000 Li\n0.915893 0.084107 0.250000 Li\n0.319817 0.158336 0.999742 Li\n0.000000 0.500000 0.000000 Li\n0.158336 0.319817 0.499742 Li\n0.750039 0.249961 0.750000 Ni\n0.416943 0.583057 0.750000 Ni\n0.583057 0.416943 0.250000 Ni\n0.249961 0.750039 0.250000 Ni\n0.237565 0.046712 0.362830 O\n0.593880 0.120511 0.138615 O\n0.480664 0.313038 0.638636 O\n0.879489 0.406120 0.361385 O\n0.686962 0.519336 0.861364 O\n0.046712 0.237565 0.862830 O\n0.953288 0.762435 0.137170 O\n0.313038 0.480664 0.138636 O\n0.120511 0.593880 0.638615 O\n0.519336 0.686962 0.361364 O\n0.406120 0.879489 0.861385 O\n0.762435 0.953288 0.637170 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Ni",
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],
"chemical_system": "Li-Ni-O",
"density": 4.041915072616187,
"density_atomic": 0.12112592565373527,
"volume": 198.14090064095117,
"volume_molar": 4.971801641554093,
"formula_full": "Li8 Ni4 O12",
"formula_reduced": "Li2NiO3",
"formula_anonymous": "AB2C3",
"energy": -135.78318485,
"energy_per_atom": -5.657632702083333,
"energy_above_hull": null,
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"energy_uncorrected": -117.37518484999998,
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"total_magnetization": 5.9e-05,
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"updated_at": "2021-11-28T01:35:49.471000Z",
"spacegroup": 15
},
{
"id": "mp-1192682",
"created_at": "2022-09-04T14:41:24.447523Z",
"structure_string": "Ca4 B8 H16\n1.0\n-0.218866 0.000000 -4.040866\n0.000000 -3.318185 0.000000\n-17.275956 0.000000 -0.688400\nCa B H\n4 8 16\ndirect\n0.069025 0.000000 0.888404 Ca\n0.455899 0.500000 0.610748 Ca\n0.933411 0.500000 0.087271 Ca\n0.556624 0.000000 0.397053 Ca\n0.813170 0.000000 0.231754 B\n0.648274 0.500000 0.261500 B\n0.102513 0.500000 0.759743 B\n0.272918 0.000000 0.736220 B\n0.431952 0.000000 0.011883 B\n0.957832 0.500000 0.475522 B\n0.528619 0.500000 0.969039 B\n0.033524 0.000000 0.517602 B\n0.397634 0.367959 0.221796 H\n0.397634 0.632041 0.221796 H\n0.053807 0.244353 0.696636 H\n0.053807 0.755647 0.696636 H\n0.115575 0.000000 0.224264 H\n0.038616 0.500000 0.402714 H\n0.478516 0.500000 0.895920 H\n0.901473 0.000000 0.586659 H\n0.122212 0.000000 0.023754 H\n0.644073 0.500000 0.474741 H\n0.843870 0.500000 0.959456 H\n0.336520 0.000000 0.530400 H\n0.831971 0.500000 0.796716 H\n0.563041 0.000000 0.709378 H\n0.723836 0.000000 0.163994 H\n0.463384 0.500000 0.323291 H\n",
"nsites": 28,
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"elements": [
"Ca",
"B",
"H"
],
"chemical_system": "B-Ca-H",
"density": 1.8888851252509584,
"density_atomic": 0.12113767340725018,
"volume": 231.1419660989145,
"volume_molar": 4.971319483538611,
"formula_full": "Ca4 B8 H16",
"formula_reduced": "Ca(BH2)2",
"formula_anonymous": "AB2C4",
"energy": -121.18855909,
"energy_per_atom": -4.328162824642857,
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"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 2.09e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.585000Z",
"spacegroup": 6
},
{
"id": "mp-1208611",
"created_at": "2022-09-04T14:44:06.774926Z",
"structure_string": "Th6 Mn23 H44\n1.0\n-6.703930 -6.703930 0.000000\n-6.703930 0.000000 -6.703930\n0.000000 -6.703930 -6.703930\nTh Mn H\n6 23 44\ndirect\n0.706386 0.706386 0.293614 Th\n0.293614 0.293614 0.706386 Th\n0.706386 0.293614 0.706386 Th\n0.293614 0.706386 0.293614 Th\n0.293614 0.706386 0.706386 Th\n0.706386 0.293614 0.293614 Th\n0.872229 0.872229 0.872229 Mn\n0.127771 0.127771 0.127771 Mn\n0.383312 0.872229 0.872229 Mn\n0.872229 0.383312 0.872229 Mn\n0.616688 0.127771 0.127771 Mn\n0.127771 0.616688 0.127771 Mn\n0.872229 0.872229 0.383312 Mn\n0.127771 0.127771 0.616688 Mn\n0.685224 0.685224 0.685224 Mn\n0.314776 0.314776 0.314776 Mn\n0.944328 0.685224 0.685224 Mn\n0.685224 0.944328 0.685224 Mn\n0.055672 0.314776 0.314776 Mn\n0.314776 0.055672 0.314776 Mn\n0.685224 0.685224 0.944328 Mn\n0.314776 0.314776 0.055672 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.691878 H\n0.000000 0.000000 0.308122 H\n0.308122 0.691878 0.000000 H\n0.691878 0.308122 0.000000 H\n0.000000 0.691878 0.000000 H\n0.691878 0.000000 0.308122 H\n0.000000 0.308122 0.000000 H\n0.308122 0.000000 0.691878 H\n0.691878 0.000000 0.000000 H\n0.308122 0.000000 0.000000 H\n0.000000 0.691878 0.308122 H\n0.000000 0.308122 0.691878 H\n0.094563 0.561514 0.561514 H\n0.905437 0.438486 0.438486 H\n0.782408 0.561514 0.561514 H\n0.561514 0.782408 0.094563 H\n0.561514 0.561514 0.094563 H\n0.217592 0.438486 0.438486 H\n0.438486 0.217592 0.905437 H\n0.438486 0.438486 0.905437 H\n0.561514 0.094563 0.782408 H\n0.561514 0.561514 0.782408 H\n0.438486 0.905437 0.217592 H\n0.438486 0.438486 0.217592 H\n0.782408 0.094563 0.561514 H\n0.217592 0.905437 0.438486 H\n0.094563 0.782408 0.561514 H\n0.905437 0.217592 0.438486 H\n0.561514 0.094563 0.561514 H\n0.217592 0.438486 0.905437 H\n0.438486 0.905437 0.438486 H\n0.782408 0.561514 0.094563 H\n0.094563 0.561514 0.782408 H\n0.905437 0.438486 0.217592 H\n0.438486 0.217592 0.438486 H\n0.561514 0.782408 0.561514 H\n0.564655 0.564655 0.564655 H\n0.435345 0.435345 0.435345 H\n0.306034 0.564655 0.564655 H\n0.564655 0.306034 0.564655 H\n0.693966 0.435345 0.435345 H\n0.435345 0.693966 0.435345 H\n0.564655 0.564655 0.306034 H\n0.435345 0.435345 0.693966 H\n",
"nsites": 73,
"nelements": 3,
"elements": [
"Th",
"Mn",
"H"
],
"chemical_system": "H-Mn-Th",
"density": 7.440789579809047,
"density_atomic": 0.12114470919392362,
"volume": 602.5851272063769,
"volume_molar": 4.971030761533297,
"formula_full": "Th6 Mn23 H44",
"formula_reduced": "Th6Mn23H44",
"formula_anonymous": "A6B23C44",
"energy": -415.7269674,
"energy_per_atom": -5.694889964383561,
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"energy_uncorrected": -407.8509674,
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"updated_at": "2021-11-28T01:36:30.594000Z",
"spacegroup": 225
},
{
"id": "mp-1018063",
"created_at": "2022-09-04T14:45:01.610905Z",
"structure_string": "Er1 H3\n1.0\n0.000000 2.546250 2.546250\n2.546250 0.000000 2.546250\n2.546250 2.546250 0.000000\nEr H\n1 3\ndirect\n0.000000 0.000000 0.000000 Er\n0.750000 0.750000 0.750000 H\n0.250000 0.250000 0.250000 H\n0.500000 0.500000 0.500000 H\n",
"nsites": 4,
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"elements": [
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],
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"density": 8.564200172009073,
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"volume": 33.01665880078126,
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"spacegroup": 225
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{
"id": "mp-684065",
"created_at": "2022-09-04T14:40:18.524010Z",
"structure_string": "Ti20 B48 O104\n1.0\n-5.649600 5.649600 11.119863\n5.649600 -5.649600 11.119863\n5.649600 5.649600 -11.119863\nTi B O\n20 48 104\ndirect\n0.758999 0.096963 0.021205 Ti\n0.846963 0.325758 0.837964 Ti\n0.174242 0.653037 0.162036 Ti\n0.903037 0.924242 0.662036 Ti\n0.762206 0.424242 0.021205 Ti\n0.487794 0.008999 0.162036 Ti\n0.258999 0.237794 0.662036 Ti\n0.491001 0.012206 0.837964 Ti\n0.250000 0.250000 0.000000 Ti\n0.262206 0.241001 0.337964 Ti\n0.075758 0.737794 0.978795 Ti\n0.987794 0.825758 0.478795 Ti\n0.403037 0.741001 0.978795 Ti\n0.500000 0.000000 0.500000 Ti\n0.346963 0.508999 0.521205 Ti\n0.000000 0.500000 0.500000 Ti\n0.991001 0.153037 0.478795 Ti\n0.575758 0.596963 0.337964 Ti\n0.674242 0.512206 0.521205 Ti\n0.750000 0.750000 0.000000 Ti\n0.285979 0.946243 0.484655 B\n0.211959 0.523279 0.820094 B\n0.364342 0.691091 0.140036 B\n0.196243 0.035979 0.984655 B\n0.775694 0.635658 0.326750 B\n0.198675 0.714021 0.660264 B\n0.885658 0.525694 0.826750 B\n0.696243 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"created_at": "2022-09-04T14:44:19.022267Z",
"structure_string": "Li7 Si2 Ni3 O12\n1.0\n-4.222495 -2.437818 0.005852\n-0.012107 4.896605 -0.002825\n1.417158 0.817920 -9.567357\nLi Si Ni O\n7 2 3 12\ndirect\n0.583274 0.666429 0.749988 Li\n0.337474 0.657823 0.996669 Li\n0.820412 0.657831 0.503323 Li\n0.178860 0.341974 0.502891 Li\n0.663245 0.341974 0.997107 Li\n0.506530 0.994895 0.503322 Li\n0.988479 0.994912 0.996676 Li\n0.916305 0.332493 0.749997 Si\n0.249874 0.999625 0.749993 Si\n0.418686 0.337512 0.250000 Ni\n0.082470 0.665015 0.250018 Ni\n0.753014 0.006323 0.249989 Ni\n0.462080 0.651027 0.366645 O\n0.688863 0.650974 0.133389 O\n0.176010 0.666774 0.644976 O\n0.990797 0.666724 0.854960 O\n0.064128 0.326779 0.133336 O\n0.762477 0.326853 0.366722 O\n0.402522 0.025506 0.140209 O\n0.122766 0.025393 0.359842 O\n0.245799 0.293650 0.853522 O\n0.919413 0.037924 0.644941 O\n0.618642 0.037950 0.855018 O\n0.547885 0.293642 0.646468 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 3.9643180682887817,
"density_atomic": 0.12117825489223799,
"volume": 198.05533609427567,
"volume_molar": 4.969654634286821,
"formula_full": "Li7 Si2 Ni3 O12",
"formula_reduced": "Li7Si2(NiO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -152.04802661,
"energy_per_atom": -6.335334442083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.18102661,
"band_gap": 0.5914999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9809582,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.557000Z",
"spacegroup": 5
},
{
"id": "mp-22526",
"created_at": "2022-09-04T14:47:19.923101Z",
"structure_string": "Li1 Co1 O2\n1.0\n4.786091 -1.421449 0.000000\n4.786091 1.421449 0.000000\n4.363926 0.000000 2.425558\nLi Co O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Co\n0.760413 0.760413 0.760413 O\n0.239587 0.239587 0.239587 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.924453966920346,
"density_atomic": 0.12120097056469195,
"volume": 33.003036043056845,
"volume_molar": 4.968723213966044,
"formula_full": "Li1 Co1 O2",
"formula_reduced": "LiCoO2",
"formula_anonymous": "ABC2",
"energy": -25.92086405,
"energy_per_atom": -6.4802160125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.90886405,
"band_gap": 0.6684000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.009000Z",
"spacegroup": 166
}
]
}