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{
"id": "mp-756913",
"created_at": "2022-09-04T14:46:41.791906Z",
"structure_string": "Li7 Ni5 O12\n1.0\n5.770971 0.000000 0.000000\n-1.438886 6.204074 0.000000\n-2.879429 -1.428539 5.610752\nLi Ni O\n7 5 12\ndirect\n0.248285 0.669559 0.164659 Li\n0.000000 0.000000 0.000000 Li\n0.746780 0.997947 0.496752 Li\n0.752569 0.672822 0.164337 Li\n0.751715 0.330441 0.835341 Li\n0.253220 0.002053 0.503248 Li\n0.247431 0.327178 0.835663 Li\n0.000456 0.667907 0.669381 Ni\n0.503596 0.666541 0.670753 Ni\n0.500000 0.000000 0.000000 Ni\n0.496404 0.333459 0.329247 Ni\n0.999544 0.332093 0.330619 Ni\n0.861558 0.662893 0.887195 O\n0.391807 0.019347 0.239424 O\n0.608193 0.980653 0.760576 O\n0.379523 0.687334 0.918815 O\n0.856125 0.017948 0.238600 O\n0.869205 0.347961 0.561786 O\n0.143875 0.982052 0.761400 O\n0.138442 0.337107 0.112805 O\n0.374644 0.349715 0.579527 O\n0.625356 0.650285 0.420473 O\n0.620477 0.312666 0.081185 O\n0.130795 0.652039 0.438214 O\n",
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"energy": -138.11143815,
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{
"id": "mp-756912",
"created_at": "2022-09-04T14:40:06.584634Z",
"structure_string": "Li4 Zn4 B4 O12\n1.0\n5.063292 0.000000 0.000000\n-2.530664 4.387656 0.000000\n-0.115024 -0.061135 11.502527\nLi Zn B O\n4 4 4 12\ndirect\n0.644675 0.651875 0.532372 Li\n0.650499 0.631041 0.716940 Li\n0.328582 0.359526 0.313842 Li\n0.343419 0.350881 0.935658 Li\n0.998053 0.669127 0.339676 Zn\n0.320094 0.980993 0.122913 Zn\n0.995266 0.322773 0.625476 Zn\n0.695617 0.015327 0.909178 Zn\n0.991755 0.330361 0.125802 B\n0.327670 0.988995 0.625229 B\n0.671518 0.019614 0.370519 B\n0.014836 0.667295 0.879382 B\n0.983213 0.586725 0.165177 O\n0.586347 0.955643 0.634363 O\n0.656874 0.736730 0.374557 O\n0.733168 0.655159 0.874790 O\n0.946524 0.281284 0.398964 O\n0.273297 0.938761 0.910620 O\n0.728675 0.078780 0.083469 O\n0.036485 0.730929 0.617115 O\n0.265406 0.332360 0.127054 O\n0.360765 0.280134 0.624523 O\n0.411551 0.033342 0.341493 O\n0.030709 0.407343 0.850886 O\n",
"nsites": 24,
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"elements": [
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"B",
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],
"chemical_system": "B-Li-O-Zn",
"density": 3.409173012341261,
"density_atomic": 0.09391877853451622,
"volume": 255.539950311212,
"volume_molar": 6.4120731274063525,
"formula_full": "Li4 Zn4 B4 O12",
"formula_reduced": "LiZnBO3",
"formula_anonymous": "ABCD3",
"energy": -155.80855445,
"energy_per_atom": -6.492023102083333,
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"updated_at": "2021-11-28T01:34:48.009000Z",
"spacegroup": 1
},
{
"id": "mp-756910",
"created_at": "2022-09-04T14:48:20.288089Z",
"structure_string": "K4 Cr2 P2 C2 O14\n1.0\n9.724720 0.000216 -0.080354\n0.000149 6.698436 -0.000055\n0.089775 -0.000044 5.585201\nK Cr P C O\n4 2 2 2 14\ndirect\n0.241609 0.475699 0.243939 K\n0.241622 0.024304 0.243958 K\n0.758343 0.524295 0.756019 K\n0.758350 0.975692 0.756023 K\n0.357708 0.750029 0.771639 Cr\n0.642340 0.249982 0.228426 Cr\n0.433158 0.250004 0.724379 P\n0.566852 0.750001 0.275681 P\n0.105132 0.749990 0.728813 C\n0.894861 0.249998 0.271060 C\n0.021878 0.250001 0.295699 O\n0.169314 0.750011 0.936265 O\n0.194675 0.750002 0.547748 O\n0.343557 0.060993 0.771123 O\n0.343567 0.439025 0.771120 O\n0.440121 0.750013 0.107500 O\n0.479959 0.249998 0.455483 O\n0.520114 0.750018 0.544620 O\n0.559825 0.249997 0.892654 O\n0.656415 0.560962 0.228968 O\n0.656422 0.939026 0.228966 O\n0.805393 0.249991 0.452221 O\n0.830641 0.249994 0.063659 O\n0.978142 0.749973 0.704037 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 2.6027978411028756,
"density_atomic": 0.06595750816388704,
"volume": 363.8706292597701,
"volume_molar": 9.130333949300459,
"formula_full": "K4 Cr2 P2 C2 O14",
"formula_reduced": "K2CrPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -179.66544941,
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"energy_uncorrected": -166.04944941,
"band_gap": 2.1462000000000003,
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"updated_at": "2021-11-28T01:39:00.137000Z",
"spacegroup": 11
},
{
"id": "mp-756909",
"created_at": "2022-09-04T14:47:40.554456Z",
"structure_string": "Tl4 Ga4 O12\n1.0\n5.352391 0.000000 0.000000\n0.000000 5.498305 0.000000\n0.000000 0.000000 7.874350\nTl Ga O\n4 4 12\ndirect\n0.018201 0.949571 0.750000 Tl\n0.481799 0.449571 0.750000 Tl\n0.518201 0.550429 0.250000 Tl\n0.981799 0.050429 0.250000 Tl\n0.000000 0.500000 0.000000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.111977 0.454149 0.250000 O\n0.200839 0.202669 0.560452 O\n0.200839 0.202669 0.939548 O\n0.299161 0.702669 0.560452 O\n0.299161 0.702669 0.939548 O\n0.388023 0.954149 0.250000 O\n0.611977 0.045851 0.750000 O\n0.700839 0.297331 0.060452 O\n0.700839 0.297331 0.439548 O\n0.799161 0.797331 0.060452 O\n0.799161 0.797331 0.439548 O\n0.888023 0.545851 0.750000 O\n",
"nsites": 20,
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"elements": [
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"Ga",
"O"
],
"chemical_system": "Ga-O-Tl",
"density": 9.232397773668987,
"density_atomic": 0.08630552967213906,
"volume": 231.7348619025549,
"volume_molar": 6.977699786881736,
"formula_full": "Tl4 Ga4 O12",
"formula_reduced": "TlGaO3",
"formula_anonymous": "ABC3",
"energy": -113.27630198,
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"updated_at": "2021-11-28T01:38:14.900000Z",
"spacegroup": 62
},
{
"id": "mp-756908",
"created_at": "2022-09-04T14:46:23.095824Z",
"structure_string": "Li12 Sb4 O12\n1.0\n7.163384 0.000000 0.000000\n0.000000 7.163384 0.000000\n0.000000 0.000000 7.163384\nLi Sb O\n12 4 12\ndirect\n0.968922 0.968922 0.968922 Li\n0.260931 0.239069 0.760931 Li\n0.240521 0.740521 0.759479 Li\n0.259479 0.259479 0.259479 Li\n0.239069 0.760931 0.260931 Li\n0.531078 0.031078 0.468922 Li\n0.468922 0.531078 0.031078 Li\n0.760931 0.260931 0.239069 Li\n0.740521 0.759479 0.240521 Li\n0.759479 0.240521 0.740521 Li\n0.739069 0.739069 0.739069 Li\n0.031078 0.468922 0.531078 Li\n0.023147 0.976853 0.476853 Sb\n0.476853 0.023147 0.976853 Sb\n0.523147 0.523147 0.523147 Sb\n0.976853 0.476853 0.023147 Sb\n0.994357 0.241011 0.401311 O\n0.098689 0.005643 0.741011 O\n0.241011 0.401311 0.994357 O\n0.258989 0.598689 0.494357 O\n0.401311 0.994357 0.241011 O\n0.505643 0.758989 0.901311 O\n0.494357 0.258989 0.598689 O\n0.598689 0.494357 0.258989 O\n0.741011 0.098689 0.005643 O\n0.758989 0.901311 0.505643 O\n0.901311 0.505643 0.758989 O\n0.005643 0.741011 0.098689 O\n",
"nsites": 28,
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"elements": [
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"Sb",
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],
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"density": 3.4437724573925084,
"density_atomic": 0.076173398759673,
"volume": 367.58239038722655,
"volume_molar": 7.905831770746961,
"formula_full": "Li12 Sb4 O12",
"formula_reduced": "Li3SbO3",
"formula_anonymous": "AB3C3",
"energy": -154.1546563,
"energy_per_atom": -5.505523439285715,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:34.355000Z",
"spacegroup": 198
},
{
"id": "mp-756906",
"created_at": "2022-09-04T14:46:24.362930Z",
"structure_string": "Li4 Ti1 Co3 O8\n1.0\n5.100245 0.000000 0.000000\n0.036156 5.562419 0.000000\n0.048821 0.023964 6.460651\nLi Ti Co O\n4 1 3 8\ndirect\n0.003581 0.916008 0.621223 Li\n0.504830 0.578448 0.125380 Li\n0.002254 0.421060 0.875821 Li\n0.506871 0.087097 0.374585 Li\n0.501406 0.080540 0.876627 Ti\n0.011239 0.911188 0.139224 Co\n0.503262 0.581483 0.621931 Co\n0.989952 0.426281 0.382573 Co\n0.631420 0.925862 0.108422 O\n0.607636 0.924126 0.641099 O\n0.107193 0.593519 0.131646 O\n0.118623 0.574086 0.611514 O\n0.632308 0.420620 0.372274 O\n0.607000 0.393665 0.870521 O\n0.108797 0.094404 0.359524 O\n0.137230 0.071611 0.887639 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.446577296963934,
"density_atomic": 0.0872949182651639,
"volume": 183.28672868905124,
"volume_molar": 6.898615497533731,
"formula_full": "Li4 Ti1 Co3 O8",
"formula_reduced": "Li4TiCo3O8",
"formula_anonymous": "AB3C4D8",
"energy": -109.65784969,
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},
{
"id": "mp-756904",
"created_at": "2022-09-04T14:39:58.842171Z",
"structure_string": "Li2 La8 Fe2 O16\n1.0\n-6.901460 0.115649 0.000386\n2.082833 -5.060636 5.473580\n-2.085712 5.060080 5.473542\nLi La Fe O\n2 8 2 16\ndirect\n0.996007 0.999364 0.002183 Li\n0.995999 0.499361 0.502184 Li\n0.725647 0.182379 0.321200 La\n0.725642 0.682378 0.821204 La\n0.269608 0.315464 0.183368 La\n0.269600 0.815471 0.683373 La\n0.723226 0.181500 0.819816 La\n0.723227 0.681505 0.319821 La\n0.272067 0.818989 0.182789 La\n0.272070 0.318994 0.682778 La\n0.997389 0.999754 0.501913 Fe\n0.997387 0.499761 0.001910 Fe\n0.630661 0.404770 0.592554 O\n0.630662 0.904771 0.092557 O\n0.365204 0.093303 0.914246 O\n0.365202 0.593304 0.414249 O\n0.647868 0.415547 0.089172 O\n0.647872 0.915548 0.589170 O\n0.347680 0.088996 0.410164 O\n0.347677 0.588999 0.910159 O\n0.997011 0.250103 0.004177 O\n0.997007 0.750103 0.504180 O\n0.999691 0.497724 0.250714 O\n0.999688 0.997724 0.750717 O\n0.995530 0.501337 0.752897 O\n0.995534 0.001336 0.252896 O\n0.998599 0.749581 0.999523 O\n0.998600 0.249585 0.499520 O\n",
"nsites": 28,
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"elements": [
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"density": 6.528873205022496,
"density_atomic": 0.07374689670599333,
"volume": 379.676993211356,
"volume_molar": 8.165958201615537,
"formula_full": "Li2 La8 Fe2 O16",
"formula_reduced": "LiLa4FeO8",
"formula_anonymous": "ABC4D8",
"energy": -230.54806722,
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"updated_at": "2021-11-28T01:34:42.427000Z",
"spacegroup": 65
},
{
"id": "mp-756902",
"created_at": "2022-09-04T14:47:12.854130Z",
"structure_string": "Cr4 O3 F9\n1.0\n-5.032903 0.020330 0.028133\n-2.497381 -4.680985 0.074957\n-0.034296 -2.833086 8.356323\nCr O F\n4 3 9\ndirect\n0.744624 0.503675 0.249345 Cr\n0.510279 0.008802 0.498507 Cr\n0.269710 0.487897 0.756041 Cr\n0.968456 0.004289 0.993533 Cr\n0.821446 0.739357 0.087762 O\n0.688688 0.240922 0.816424 O\n0.679003 0.265589 0.410635 O\n0.824197 0.747317 0.684435 F\n0.748768 0.743399 0.378013 F\n0.745528 0.257557 0.121417 F\n0.319964 0.754182 0.566859 F\n0.312066 0.758001 0.180741 F\n0.239276 0.748979 0.877531 F\n0.263099 0.249708 0.625633 F\n0.181242 0.242458 0.938365 F\n0.183656 0.247868 0.314760 F\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.609670588204645,
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"volume": 196.41610135733848,
"volume_molar": 7.392783811901996,
"formula_full": "Cr4 O3 F9",
"formula_reduced": "Cr4(OF3)3",
"formula_anonymous": "A3B4C9",
"energy": -111.82361931,
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"updated_at": "2021-11-28T01:37:59.394000Z",
"spacegroup": 1
},
{
"id": "mp-756901",
"created_at": "2022-09-04T14:47:23.101751Z",
"structure_string": "Li4 Mn3 Nb1 O8\n1.0\n5.242688 -3.110554 0.000000\n5.242688 3.110554 0.000000\n3.397157 0.000000 5.061684\nLi Mn Nb O\n4 3 1 8\ndirect\n0.503717 0.503717 0.503717 Li\n0.006247 0.494908 0.006247 Li\n0.006247 0.006247 0.494908 Li\n0.494908 0.006247 0.006247 Li\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Nb\n0.737963 0.737963 0.737963 O\n0.236243 0.773253 0.236243 O\n0.236243 0.236243 0.773253 O\n0.262037 0.262037 0.262037 O\n0.773253 0.236243 0.236243 O\n0.763757 0.226747 0.763757 O\n0.763757 0.763757 0.226747 O\n0.226747 0.763757 0.763757 O\n",
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"elements": [
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"density": 4.1589770429666775,
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"formula_full": "Li4 Mn3 Nb1 O8",
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"updated_at": "2021-11-28T01:38:05.742000Z",
"spacegroup": 160
},
{
"id": "mp-756900",
"created_at": "2022-09-04T14:44:55.985650Z",
"structure_string": "Co7 O12\n1.0\n4.314704 2.455236 0.000000\n-4.314704 2.455236 0.000000\n0.000000 2.092180 9.392481\nCo O\n7 12\ndirect\n0.909875 0.090125 0.500000 Co\n0.005827 0.544684 0.227064 Co\n0.763574 0.236426 0.000000 Co\n0.455316 0.994173 0.772936 Co\n0.575932 0.424068 0.500000 Co\n0.440646 0.559354 0.000000 Co\n0.243723 0.756277 0.500000 Co\n0.055777 0.251313 0.116030 O\n0.748687 0.944223 0.883970 O\n0.819401 0.358457 0.615888 O\n0.641543 0.180599 0.384112 O\n0.715619 0.506948 0.103694 O\n0.493052 0.284381 0.896306 O\n0.536104 0.722852 0.601614 O\n0.277148 0.463896 0.398386 O\n0.410294 0.843731 0.109992 O\n0.156269 0.589706 0.890008 O\n0.216750 0.044120 0.610390 O\n0.955880 0.783250 0.389610 O\n",
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{
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{
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"structure_string": "Mn2 Fe2 P4 O16\n1.0\n5.974523 0.000000 0.000000\n0.000000 4.908038 0.000000\n0.000000 0.122640 9.871262\nMn Fe P O\n2 2 4 16\ndirect\n0.250000 0.563126 0.780877 Mn\n0.750000 0.436874 0.219123 Mn\n0.250000 0.958552 0.276166 Fe\n0.750000 0.041448 0.723834 Fe\n0.750000 0.911803 0.400547 P\n0.750000 0.582609 0.904394 P\n0.250000 0.417391 0.095606 P\n0.250000 0.088197 0.599453 P\n0.750000 0.850481 0.552808 O\n0.953822 0.775426 0.328023 O\n0.546178 0.775426 0.328023 O\n0.250000 0.774231 0.618908 O\n0.250000 0.723428 0.117214 O\n0.948901 0.733761 0.830317 O\n0.551099 0.733761 0.830317 O\n0.750000 0.650539 0.055909 O\n0.250000 0.349461 0.944091 O\n0.448901 0.266239 0.169683 O\n0.051099 0.266239 0.169683 O\n0.750000 0.276572 0.882786 O\n0.750000 0.225769 0.381092 O\n0.453822 0.224574 0.671977 O\n0.046178 0.224574 0.671977 O\n0.250000 0.149519 0.447192 O\n",
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]
}