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{
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"results": [
{
"id": "mp-1309047",
"created_at": "2022-09-04T14:46:16.317604Z",
"structure_string": "Li4 V6 W2 O16\n1.0\n-3.023498 5.236794 -0.000020\n-3.053848 -1.763159 9.910545\n3.094238 5.277636 0.010257\nLi V W O\n4 6 2 16\ndirect\n0.304904 0.563836 0.388648 Li\n0.806279 0.063730 0.388903 Li\n0.195203 0.936274 0.611073 Li\n0.693554 0.436170 0.611369 Li\n0.250083 0.749488 0.999118 V\n0.249208 0.250515 0.000881 V\n0.008807 0.499995 0.000014 V\n0.749667 0.250016 0.999563 V\n0.749239 0.749981 0.000441 V\n0.491675 0.000001 0.999987 V\n0.750006 0.749720 0.500087 W\n0.250097 0.250280 0.499903 W\n0.102387 0.631245 0.795045 O\n0.602501 0.131653 0.795788 O\n0.398314 0.868349 0.204201 O\n0.897445 0.368746 0.204970 O\n0.874612 0.858290 0.243519 O\n0.381677 0.358755 0.243879 O\n0.108317 0.632087 0.245009 O\n0.592462 0.134613 0.256709 O\n0.650846 0.634109 0.256335 O\n0.146927 0.131583 0.245524 O\n0.849192 0.865398 0.743271 O\n0.353328 0.367910 0.755012 O\n0.392461 0.868414 0.754453 O\n0.907165 0.365883 0.743691 O\n0.625523 0.641247 0.756155 O\n0.118122 0.141709 0.756448 O\n",
"nsites": 28,
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"elements": [
"Li",
"V",
"W",
"O"
],
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"density": 4.982831252263485,
"density_atomic": 0.08778803534312415,
"volume": 318.9500697966474,
"volume_molar": 6.859865056168697,
"formula_full": "Li4 V6 W2 O16",
"formula_reduced": "Li2V3WO8",
"formula_anonymous": "AB2C3D8",
"energy": -235.10241007,
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"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -205.03441007,
"band_gap": 1.6544999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0026428,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.132000Z",
"spacegroup": 15
},
{
"id": "mp-774473",
"created_at": "2022-09-04T14:42:28.716377Z",
"structure_string": "Li4 Nb4 Cu4 O16\n1.0\n6.223980 0.000000 0.000000\n0.000000 6.223980 0.000000\n0.000000 0.000000 8.233518\nLi Nb Cu O\n4 4 4 16\ndirect\n0.500000 0.716964 0.000000 Li\n0.500000 0.283036 0.500000 Li\n0.716964 0.500000 0.250000 Li\n0.283036 0.500000 0.750000 Li\n0.712537 0.000000 0.250000 Nb\n0.000000 0.712537 0.000000 Nb\n0.000000 0.287463 0.500000 Nb\n0.287463 0.000000 0.750000 Nb\n0.756826 0.756826 0.625000 Cu\n0.756826 0.243174 0.875000 Cu\n0.243174 0.756826 0.375000 Cu\n0.243174 0.243174 0.125000 Cu\n0.519037 0.762778 0.260026 O\n0.519037 0.237222 0.239974 O\n0.762778 0.519037 0.989974 O\n0.762778 0.480963 0.510026 O\n0.765407 0.975692 0.008891 O\n0.765407 0.024308 0.491109 O\n0.975692 0.765407 0.241109 O\n0.975692 0.234593 0.258891 O\n0.024308 0.765407 0.758891 O\n0.024308 0.234593 0.741109 O\n0.234593 0.024308 0.508891 O\n0.234593 0.975692 0.991109 O\n0.237222 0.519037 0.010026 O\n0.237222 0.480963 0.489974 O\n0.480963 0.762778 0.739974 O\n0.480963 0.237222 0.760026 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Nb-O",
"density": 4.735441828885999,
"density_atomic": 0.08778821431236564,
"volume": 318.9494195698202,
"volume_molar": 6.859851071320556,
"formula_full": "Li4 Nb4 Cu4 O16",
"formula_reduced": "LiNbCuO4",
"formula_anonymous": "ABCD4",
"energy": -206.01033298,
"energy_per_atom": -7.357511892142857,
"energy_above_hull": null,
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"energy_uncorrected": -195.01833298,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0004789,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.259000Z",
"spacegroup": 95
},
{
"id": "mp-16933",
"created_at": "2022-09-04T14:43:35.074384Z",
"structure_string": "Li2 Fe2 W4 O16\n1.0\n5.777082 4.716201 0.000000\n-5.777082 4.716201 0.000000\n0.000000 0.100617 5.016930\nLi Fe W O\n2 2 4 16\ndirect\n0.841765 0.158235 0.250000 Li\n0.158235 0.841765 0.750000 Li\n0.670825 0.329175 0.750000 Fe\n0.329175 0.670825 0.250000 Fe\n0.839434 0.663078 0.244101 W\n0.336922 0.160566 0.255899 W\n0.160566 0.336922 0.755899 W\n0.663078 0.839434 0.744101 W\n0.696775 0.577490 0.922695 O\n0.422510 0.303225 0.577305 O\n0.303225 0.422510 0.077305 O\n0.577490 0.696775 0.422695 O\n0.799478 0.437534 0.413484 O\n0.562466 0.200522 0.086516 O\n0.200522 0.562466 0.586516 O\n0.437534 0.799478 0.913484 O\n0.903507 0.806120 0.556122 O\n0.193880 0.096493 0.943878 O\n0.096493 0.193880 0.443878 O\n0.806120 0.903507 0.056122 O\n0.071768 0.683567 0.108874 O\n0.316433 0.928232 0.391126 O\n0.928232 0.316433 0.891126 O\n0.683567 0.071768 0.608874 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Fe",
"W",
"O"
],
"chemical_system": "Fe-Li-O-W",
"density": 6.784271555267516,
"density_atomic": 0.08778945776144306,
"volume": 273.38134454841963,
"volume_molar": 6.859753908452674,
"formula_full": "Li2 Fe2 W4 O16",
"formula_reduced": "LiFe(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -199.24807078,
"energy_per_atom": -8.302002949166667,
"energy_above_hull": null,
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"energy_uncorrected": -165.99207078,
"band_gap": 2.2249,
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"total_magnetization": 1.9866936,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.508000Z",
"spacegroup": 15
},
{
"id": "mp-25817",
"created_at": "2022-09-04T14:46:57.710030Z",
"structure_string": "Li2 Cr4 P6 O22\n1.0\n4.306982 5.712423 0.000000\n-4.306982 5.712423 0.000000\n0.000000 3.691046 7.870550\nLi Cr P O\n2 4 6 22\ndirect\n0.483226 0.008321 0.235858 Li\n0.991679 0.516774 0.764142 Li\n0.884875 0.363524 0.204979 Cr\n0.362792 0.885500 0.704227 Cr\n0.636476 0.115125 0.795021 Cr\n0.114500 0.637208 0.295773 Cr\n0.042491 0.957509 0.500000 P\n0.319946 0.451623 0.963039 P\n0.678180 0.548358 0.538244 P\n0.957073 0.042927 0.000000 P\n0.451642 0.321820 0.461756 P\n0.548377 0.680054 0.036961 P\n0.879008 0.982986 0.662074 O\n0.762671 0.618833 0.053011 O\n0.259923 0.954220 0.508527 O\n0.984820 0.880324 0.161674 O\n0.017014 0.120992 0.337926 O\n0.119676 0.015180 0.838326 O\n0.240160 0.381042 0.440591 O\n0.470224 0.147259 0.624957 O\n0.616940 0.274681 0.306005 O\n0.045780 0.740077 0.491473 O\n0.381167 0.237329 0.946989 O\n0.490277 0.509723 0.500000 O\n0.385752 0.729314 0.193330 O\n0.270686 0.614248 0.806670 O\n0.739428 0.045905 0.991382 O\n0.145751 0.471883 0.125580 O\n0.725318 0.383060 0.693995 O\n0.852741 0.529776 0.375043 O\n0.507265 0.492735 0.000000 O\n0.618958 0.759840 0.559409 O\n0.954095 0.260572 0.008618 O\n0.528117 0.854249 0.874420 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.2573191543647884,
"density_atomic": 0.08779108638459888,
"volume": 387.2830534417967,
"volume_molar": 6.859626652320889,
"formula_full": "Li2 Cr4 P6 O22",
"formula_reduced": "LiCr2P3O11",
"formula_anonymous": "AB2C3D11",
"energy": -272.07922966,
"energy_per_atom": -8.002330284117647,
"energy_above_hull": null,
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"energy_uncorrected": -248.96922966,
"band_gap": 1.0380000000000005,
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"is_magnetic": true,
"total_magnetization": 12.0002126,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.736000Z",
"spacegroup": 5
},
{
"id": "mp-1197352",
"created_at": "2022-09-04T14:42:05.979215Z",
"structure_string": "In4 Si16 H164 C60 O4\n1.0\n0.000000 -9.596400 0.000000\n-17.001747 0.000000 2.632518\n0.004918 0.000000 -17.314828\nIn Si H C O\n4 16 164 60 4\ndirect\n0.469914 0.904653 0.530430 In\n0.030086 0.404653 0.030430 In\n0.530086 0.095347 0.469570 In\n0.969914 0.595347 0.969570 In\n0.285701 0.765394 0.388917 Si\n0.214299 0.265394 0.888917 Si\n0.714299 0.234606 0.611083 Si\n0.785701 0.734606 0.111083 Si\n0.564192 0.712044 0.466281 Si\n0.935808 0.212044 0.966281 Si\n0.435808 0.287956 0.533719 Si\n0.064192 0.787956 0.033719 Si\n0.294197 0.870989 0.701009 Si\n0.205803 0.370989 0.201009 Si\n0.705803 0.129011 0.298991 Si\n0.794197 0.629011 0.798991 Si\n0.408199 0.045594 0.276425 Si\n0.091801 0.545594 0.776425 Si\n0.591801 0.954406 0.723575 Si\n0.908199 0.454406 0.223575 Si\n0.519730 0.816361 0.391762 H\n0.980270 0.316361 0.891762 H\n0.480270 0.183639 0.608238 H\n0.019730 0.683639 0.108238 H\n0.092612 0.671587 0.395970 H\n0.407388 0.171587 0.895970 H\n0.907388 0.328413 0.604030 H\n0.592612 0.828413 0.104030 H\n0.167778 0.695200 0.489889 H\n0.332222 0.195200 0.989889 H\n0.832222 0.304800 0.510111 H\n0.667778 0.804800 0.010111 H\n0.251889 0.627183 0.416935 H\n0.248111 0.127183 0.916935 H\n0.748111 0.372817 0.583065 H\n0.751889 0.872817 0.083065 H\n0.211230 0.721606 0.253141 H\n0.288770 0.221606 0.753141 H\n0.788770 0.278394 0.746859 H\n0.711230 0.778394 0.246859 H\n0.365514 0.670394 0.271082 H\n0.134486 0.170394 0.771082 H\n0.634486 0.329606 0.728918 H\n0.865514 0.829606 0.228918 H\n0.375959 0.768886 0.252127 H\n0.124041 0.268886 0.752127 H\n0.624041 0.231114 0.747873 H\n0.875959 0.731114 0.247873 H\n0.122719 0.869437 0.453348 H\n0.377281 0.369437 0.953348 H\n0.877281 0.130563 0.546652 H\n0.622719 0.630563 0.046652 H\n0.063497 0.827022 0.358955 H\n0.436503 0.327022 0.858955 H\n0.936503 0.172978 0.641045 H\n0.563497 0.672978 0.141045 H\n0.200168 0.897910 0.368351 H\n0.299832 0.397910 0.868351 H\n0.799832 0.102090 0.631649 H\n0.700168 0.602090 0.131649 H\n0.390666 0.635615 0.534571 H\n0.109334 0.135615 0.034571 H\n0.609334 0.364385 0.465429 H\n0.890666 0.864385 0.965429 H\n0.471816 0.710233 0.601731 H\n0.028184 0.210233 0.101731 H\n0.528184 0.289767 0.398269 H\n0.971816 0.789767 0.898269 H\n0.564714 0.623041 0.565608 H\n0.935286 0.123041 0.065608 H\n0.435286 0.376959 0.434392 H\n0.064714 0.876959 0.934392 H\n0.486400 0.603340 0.358569 H\n0.013600 0.103340 0.858569 H\n0.513600 0.396660 0.641431 H\n0.986400 0.896660 0.141431 H\n0.646096 0.581868 0.401987 H\n0.853904 0.081868 0.901987 H\n0.353904 0.418132 0.598013 H\n0.146096 0.918132 0.098013 H\n0.643367 0.648261 0.333055 H\n0.856633 0.148261 0.833055 H\n0.356633 0.351739 0.666945 H\n0.143367 0.851739 0.166945 H\n0.750814 0.793929 0.543247 H\n0.749186 0.293929 0.043247 H\n0.249186 0.206071 0.456753 H\n0.250814 0.706071 0.956753 H\n0.805661 0.761284 0.445465 H\n0.694339 0.261284 0.945465 H\n0.194339 0.238716 0.554535 H\n0.305661 0.738716 0.054535 H\n0.803403 0.694941 0.514589 H\n0.696597 0.194941 0.014589 H\n0.196597 0.305059 0.485411 H\n0.303403 0.805059 0.985411 H\n0.480454 0.168698 0.349426 H\n0.019546 0.668698 0.849426 H\n0.519546 0.831302 0.650574 H\n0.980454 0.331302 0.150574 H\n0.275185 0.980796 0.814859 H\n0.224815 0.480796 0.314859 H\n0.724815 0.019204 0.185141 H\n0.775185 0.519204 0.685141 H\n0.109888 0.941866 0.783068 H\n0.390112 0.441866 0.283068 H\n0.890112 0.058134 0.216932 H\n0.609888 0.558134 0.716932 H\n0.196143 0.007823 0.729744 H\n0.303857 0.507823 0.229744 H\n0.803857 0.992177 0.270256 H\n0.696143 0.492177 0.770256 H\n0.206198 0.780816 0.788056 H\n0.293802 0.280816 0.288056 H\n0.793802 0.219184 0.211944 H\n0.706198 0.719184 0.711944 H\n0.380077 0.807964 0.815109 H\n0.119923 0.307964 0.315109 H\n0.619923 0.192036 0.184891 H\n0.880077 0.692036 0.684891 H\n0.347524 0.736107 0.731680 H\n0.152476 0.236107 0.231680 H\n0.652476 0.263893 0.268320 H\n0.847524 0.763893 0.768320 H\n0.200242 0.782122 0.585323 H\n0.299758 0.282122 0.085323 H\n0.799758 0.217878 0.414677 H\n0.700242 0.717878 0.914677 H\n0.130814 0.878578 0.588926 H\n0.369186 0.378578 0.088926 H\n0.869186 0.121422 0.411074 H\n0.630814 0.621422 0.911074 H\n0.065498 0.816134 0.652779 H\n0.434502 0.316134 0.152779 H\n0.934502 0.183866 0.347221 H\n0.565498 0.683866 0.847221 H\n0.458305 0.921811 0.327763 H\n0.041695 0.421811 0.827763 H\n0.541695 0.078189 0.672237 H\n0.958305 0.578189 0.172237 H\n0.560671 0.927161 0.243030 H\n0.939329 0.427161 0.743030 H\n0.439329 0.072839 0.756970 H\n0.060671 0.572839 0.256970 H\n0.380847 0.901990 0.233315 H\n0.119153 0.401990 0.733315 H\n0.619153 0.098010 0.766685 H\n0.880847 0.598010 0.266685 H\n0.499250 0.054810 0.140270 H\n0.000750 0.554810 0.640270 H\n0.500750 0.945190 0.859730 H\n0.999250 0.445190 0.359730 H\n0.380226 0.132446 0.172263 H\n0.119774 0.632446 0.672263 H\n0.619774 0.867554 0.827737 H\n0.880226 0.367554 0.327737 H\n0.317784 0.035783 0.141801 H\n0.182216 0.535783 0.641801 H\n0.682216 0.964217 0.858199 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"formula_full": "Mg6 Zn1 Bi1 O8",
"formula_reduced": "Mg6ZnBiO8",
"formula_anonymous": "ABC6D8",
"energy": -92.23923035,
"energy_per_atom": -5.764951896875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.74323035,
"band_gap": 0.7063000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.503000Z",
"spacegroup": 123
}
]
}