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{
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"results": [
{
"id": "mp-604998",
"created_at": "2022-09-04T14:45:01.765960Z",
"structure_string": "Cd4 Si12 P4 H108 C36 Br8\n1.0\n13.801217 0.000000 0.000000\n0.000000 12.546058 0.000000\n0.000000 1.739025 13.033969\nCd Si P H C Br\n4 12 4 108 36 8\ndirect\n0.989688 0.032559 0.355951 Cd\n0.010312 0.967441 0.644049 Cd\n0.489688 0.467441 0.644049 Cd\n0.510312 0.532559 0.355951 Cd\n0.957869 0.797111 0.909160 Si\n0.614001 0.169585 0.670845 Si\n0.846401 0.294627 0.261134 Si\n0.385999 0.830415 0.329155 Si\n0.653599 0.794627 0.261134 Si\n0.542131 0.297111 0.909160 Si\n0.885999 0.669585 0.670845 Si\n0.153599 0.705373 0.738866 Si\n0.346401 0.205373 0.738866 Si\n0.042131 0.202889 0.090840 Si\n0.457869 0.702889 0.090840 Si\n0.114001 0.330415 0.329155 Si\n0.998319 0.775475 0.742011 P\n0.501681 0.275475 0.742011 P\n0.498319 0.724525 0.257989 P\n0.001681 0.224525 0.257989 P\n0.367689 0.533841 0.151597 H\n0.605693 0.177058 0.059964 H\n0.165262 0.719625 0.548686 H\n0.882793 0.761409 0.489705 H\n0.240553 0.614665 0.609518 H\n0.113644 0.593845 0.601673 H\n0.382793 0.738591 0.510295 H\n0.977343 0.497515 0.712332 H\n0.392184 0.986989 0.189024 H\n0.360085 0.870680 0.056091 H\n0.147627 0.526784 0.306955 H\n0.155900 0.078443 0.019842 H\n0.367589 0.880057 0.504843 H\n0.259447 0.114665 0.609518 H\n0.834738 0.280375 0.451314 H\n0.860085 0.629320 0.943909 H\n0.754439 0.805821 0.672333 H\n0.768517 0.154248 0.171595 H\n0.334738 0.219625 0.548686 H\n0.254244 0.785208 0.211456 H\n0.131891 0.801265 0.956614 H\n0.721273 0.610135 0.305512 H\n0.294456 0.325791 0.324939 H\n0.386356 0.093845 0.601673 H\n0.105693 0.322942 0.940036 H\n0.786779 0.856212 0.884269 H\n0.254439 0.694179 0.327667 H\n0.886356 0.406155 0.398327 H\n0.313125 0.795794 0.741034 H\n0.842406 0.376791 0.077578 H\n0.741988 0.940139 0.152418 H\n0.778727 0.110135 0.305512 H\n0.258012 0.059861 0.847582 H\n0.984454 0.674634 0.510743 H\n0.022657 0.502485 0.287668 H\n0.686875 0.204206 0.258966 H\n0.754244 0.714792 0.788544 H\n0.286779 0.643788 0.115731 H\n0.241988 0.559861 0.847582 H\n0.632411 0.119943 0.495157 H\n0.205544 0.825791 0.324939 H\n0.344100 0.578443 0.019842 H\n0.745756 0.214792 0.788544 H\n0.383727 0.028809 0.842362 H\n0.655900 0.421557 0.980158 H\n0.231483 0.845752 0.828405 H\n0.582212 0.566069 0.065332 H\n0.245756 0.285208 0.211456 H\n0.556922 0.651616 0.948485 H\n0.522657 0.997515 0.712332 H\n0.731483 0.654248 0.171595 H\n0.056922 0.848384 0.051515 H\n0.705544 0.674209 0.675061 H\n0.894307 0.677058 0.059964 H\n0.278727 0.389865 0.694488 H\n0.213221 0.143788 0.115731 H\n0.342406 0.123209 0.922422 H\n0.019862 0.392663 0.007691 H\n0.639915 0.129320 0.943909 H\n0.139915 0.370680 0.056091 H\n0.892184 0.513011 0.810976 H\n0.607816 0.013011 0.810976 H\n0.616273 0.971191 0.157638 H\n0.631891 0.698735 0.043386 H\n0.883727 0.471191 0.157638 H\n0.813125 0.704206 0.258966 H\n0.117207 0.238591 0.510295 H\n0.632311 0.466159 0.848403 H\n0.245561 0.194179 0.327667 H\n0.759447 0.385335 0.390482 H\n0.480138 0.892663 0.007691 H\n0.515546 0.174634 0.510743 H\n0.740553 0.885335 0.390482 H\n0.868109 0.198735 0.043386 H\n0.268517 0.345752 0.828405 H\n0.613644 0.906155 0.398327 H\n0.980138 0.607337 0.992309 H\n0.477343 0.002485 0.287668 H\n0.116273 0.528809 0.842362 H\n0.107816 0.486989 0.189024 H\n0.657594 0.876791 0.077578 H\n0.186875 0.295794 0.741034 H\n0.519862 0.107337 0.992309 H\n0.132311 0.033841 0.151597 H\n0.852373 0.473216 0.693045 H\n0.394307 0.822942 0.940036 H\n0.794456 0.174209 0.675061 H\n0.221273 0.889865 0.694488 H\n0.867589 0.619943 0.495157 H\n0.745561 0.305821 0.672333 H\n0.665262 0.780375 0.451314 H\n0.443078 0.348384 0.051515 H\n0.844100 0.921557 0.980158 H\n0.484454 0.825366 0.489257 H\n0.352373 0.026784 0.306955 H\n0.082212 0.933931 0.934668 H\n0.917788 0.066069 0.065332 H\n0.417788 0.433931 0.934668 H\n0.015546 0.325366 0.489257 H\n0.132411 0.380057 0.504843 H\n0.157594 0.623209 0.922422 H\n0.943078 0.151616 0.948485 H\n0.647627 0.973216 0.693045 H\n0.617207 0.261409 0.489705 H\n0.713221 0.356212 0.884269 H\n0.758012 0.440139 0.152418 H\n0.368109 0.301265 0.956614 H\n0.867689 0.966159 0.848403 H\n0.592622 0.182977 0.528812 C\n0.262267 0.320109 0.752244 C\n0.354220 0.605620 0.095374 C\n0.092622 0.317023 0.471188 C\n0.419832 0.834915 0.017126 C\n0.263984 0.779144 0.294981 C\n0.236016 0.279144 0.294981 C\n0.931896 0.149788 0.031607 C\n0.169393 0.653685 0.612900 C\n0.736016 0.220856 0.705019 C\n0.737733 0.679891 0.247756 C\n0.403855 0.974886 0.272286 C\n0.331606 0.093953 0.848218 C\n0.580168 0.165085 0.982874 C\n0.237733 0.820109 0.752244 C\n0.831606 0.406047 0.151782 C\n0.407378 0.817023 0.471188 C\n0.919832 0.665085 0.982874 C\n0.596145 0.025114 0.727714 C\n0.830607 0.346315 0.387100 C\n0.854220 0.894380 0.904626 C\n0.763984 0.720856 0.705019 C\n0.096145 0.474886 0.272286 C\n0.762267 0.179891 0.247756 C\n0.068104 0.850212 0.968393 C\n0.903855 0.525114 0.727714 C\n0.669393 0.846315 0.387100 C\n0.145780 0.105620 0.095374 C\n0.907378 0.682977 0.528812 C\n0.330607 0.153685 0.612900 C\n0.645780 0.394380 0.904626 C\n0.431896 0.350212 0.968393 C\n0.080168 0.334915 0.017126 C\n0.568104 0.649788 0.031607 C\n0.668394 0.906047 0.151782 C\n0.168394 0.593953 0.848218 C\n0.858792 0.023605 0.515761 Br\n0.358792 0.476395 0.484239 Br\n0.141208 0.976395 0.484239 Br\n0.455592 0.621097 0.752101 Br\n0.544408 0.378903 0.247899 Br\n0.955592 0.878903 0.247899 Br\n0.044408 0.121097 0.752101 Br\n0.641208 0.523605 0.515761 Br\n",
"nsites": 172,
"nelements": 6,
"elements": [
"Cd",
"Si",
"P",
"H",
"C",
"Br"
],
"chemical_system": "Br-C-Cd-H-P-Si",
"density": 1.538544389200465,
"density_atomic": 0.07621265438514395,
"volume": 2256.8430582510687,
"volume_molar": 7.901759633730706,
"formula_full": "Cd4 Si12 P4 H108 C36 Br8",
"formula_reduced": "CdSi3PH27C9Br2",
"formula_anonymous": "ABC2D3E9F27",
"energy": -852.8962813300001,
"energy_per_atom": -4.95869931005814,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -848.62428133,
"band_gap": 3.6784,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005662,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.727000Z",
"spacegroup": 14
},
{
"id": "mp-769997",
"created_at": "2022-09-04T14:44:58.549891Z",
"structure_string": "La4 Ti6 O18\n1.0\n3.505065 -6.070950 0.000000\n3.505065 6.070950 0.000000\n0.000000 0.000000 10.697169\nLa Ti O\n4 6 18\ndirect\n0.333333 0.666667 0.959342 La\n0.333333 0.666667 0.540658 La\n0.666667 0.333333 0.459342 La\n0.666667 0.333333 0.040658 La\n0.230628 0.925251 0.250000 Ti\n0.074749 0.305377 0.250000 Ti\n0.305377 0.230628 0.750000 Ti\n0.694623 0.769372 0.250000 Ti\n0.925251 0.694623 0.750000 Ti\n0.769372 0.074749 0.750000 Ti\n0.209305 0.927037 0.750000 O\n0.375924 0.936356 0.108297 O\n0.375924 0.936356 0.391703 O\n0.063644 0.439569 0.391703 O\n0.063644 0.439569 0.108297 O\n0.072963 0.282268 0.750000 O\n0.282268 0.209305 0.250000 O\n0.560431 0.624076 0.108297 O\n0.560431 0.624076 0.391703 O\n0.439569 0.375924 0.608297 O\n0.439569 0.375924 0.891703 O\n0.717732 0.790695 0.750000 O\n0.927037 0.717732 0.250000 O\n0.936356 0.560431 0.608297 O\n0.936356 0.560431 0.891703 O\n0.624076 0.063644 0.608297 O\n0.624076 0.063644 0.891703 O\n0.790695 0.072963 0.250000 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"La",
"Ti",
"O"
],
"chemical_system": "La-O-Ti",
"density": 4.124661716415192,
"density_atomic": 0.061504436848408554,
"volume": 455.25170922241375,
"volume_molar": 9.791392407742736,
"formula_full": "La4 Ti6 O18",
"formula_reduced": "La2Ti3O9",
"formula_anonymous": "A2B3C9",
"energy": -258.03865498,
"energy_per_atom": -9.215666249285714,
"energy_above_hull": null,
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"energy_uncorrected": -245.67265498,
"band_gap": 3.781,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:36:48.787000Z",
"spacegroup": 176
},
{
"id": "mp-759061",
"created_at": "2022-09-04T14:45:10.042125Z",
"structure_string": "Li6 Cr6 Co2 O16\n1.0\n1.667645 -2.577441 -5.024368\n8.620611 5.615380 -0.020560\n-0.000281 -3.070007 5.024398\nLi Cr Co O\n6 6 2 16\ndirect\n0.250007 0.250025 0.000029 Li\n0.749998 0.749974 0.999975 Li\n0.750016 0.250017 0.000013 Li\n0.249986 0.749983 0.999990 Li\n0.250009 0.250014 0.499999 Li\n0.749996 0.749986 0.500004 Li\n0.499996 0.999991 0.999983 Cr\n0.000000 0.499993 0.000003 Cr\n0.500011 0.000000 0.499988 Cr\n0.000000 0.500008 0.499988 Cr\n0.000005 0.999994 0.499985 Cr\n0.500004 0.500005 0.500021 Cr\n0.500001 0.500002 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.370662 0.112041 0.741362 O\n0.870680 0.612072 0.741384 O\n0.129317 0.387925 0.258621 O\n0.629343 0.887968 0.258642 O\n0.349900 0.106282 0.228155 O\n0.849921 0.606236 0.228105 O\n0.878146 0.106208 0.228083 O\n0.378153 0.606227 0.228082 O\n0.878149 0.106308 0.756408 O\n0.378136 0.606270 0.756310 O\n0.621846 0.393737 0.243683 O\n0.121856 0.893694 0.243614 O\n0.621833 0.393770 0.771909 O\n0.121858 0.893796 0.771922 O\n0.150074 0.393756 0.771900 O\n0.650094 0.893719 0.771843 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.1434437530278885,
"density_atomic": 0.10289941624531647,
"volume": 291.54684345806936,
"volume_molar": 5.852453764793929,
"formula_full": "Li6 Cr6 Co2 O16",
"formula_reduced": "Li3Cr3CoO8",
"formula_anonymous": "AB3C3D8",
"energy": -227.4844362,
"energy_per_atom": -7.58281454,
"energy_above_hull": null,
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"band_gap": 0.6934,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.011000Z",
"spacegroup": 166
},
{
"id": "mp-755153",
"created_at": "2022-09-04T14:44:57.711772Z",
"structure_string": "Li4 Cr3 Fe1 O8\n1.0\n0.000146 5.109840 -0.003246\n1.486289 0.848677 4.881902\n5.943727 0.000173 0.000405\nLi Cr Fe O\n4 3 1 8\ndirect\n0.000465 0.000230 0.999870 Li\n0.499526 0.999778 0.250127 Li\n0.999210 0.000080 0.500061 Li\n0.500791 0.999915 0.749939 Li\n0.750016 0.499994 0.125005 Cr\n0.249835 0.500039 0.374449 Cr\n0.250147 0.499978 0.875544 Cr\n0.750008 0.499992 0.625004 Fe\n0.121360 0.274430 0.181357 O\n0.378639 0.725574 0.068640 O\n0.620849 0.272011 0.430514 O\n0.879151 0.727985 0.819490 O\n0.879213 0.727559 0.316632 O\n0.620788 0.272437 0.933372 O\n0.124802 0.273135 0.681792 O\n0.375202 0.726862 0.568208 O\n",
"nsites": 16,
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"elements": [
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"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.116438019421434,
"density_atomic": 0.10790108804216976,
"volume": 148.28395422432536,
"volume_molar": 5.5811677799267745,
"formula_full": "Li4 Cr3 Fe1 O8",
"formula_reduced": "Li4Cr3FeO8",
"formula_anonymous": "AB3C4D8",
"energy": -121.33900517,
"energy_per_atom": -7.583687823125,
"energy_above_hull": null,
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"energy_uncorrected": -107.59000517,
"band_gap": 1.9624,
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"total_magnetization": 2.0000016,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.604000Z",
"spacegroup": 2
},
{
"id": "mp-755784",
"created_at": "2022-09-04T14:44:58.566368Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n10.675744 0.000828 0.000009\n0.000436 5.681318 -0.000008\n0.000005 -0.000008 5.545524\nLi Mn P O\n4 4 4 16\ndirect\n0.040153 0.371655 0.925219 Li\n0.459852 0.871640 0.425207 Li\n0.540138 0.128338 0.925204 Li\n0.959836 0.628348 0.425220 Li\n0.174946 0.922615 0.023264 Mn\n0.324785 0.423266 0.523206 Mn\n0.675218 0.576739 0.023213 Mn\n0.825157 0.077509 0.523264 Mn\n0.099667 0.146164 0.519262 P\n0.400381 0.646180 0.019245 P\n0.599613 0.353794 0.519256 P\n0.900324 0.853816 0.019262 P\n0.983595 0.315377 0.534389 O\n0.052763 0.893249 0.521344 O\n0.314539 0.704120 0.798888 O\n0.316571 0.704742 0.246640 O\n0.183385 0.204717 0.746687 O\n0.185418 0.204098 0.298861 O\n0.447225 0.393240 0.021346 O\n0.516414 0.815293 0.034388 O\n0.483568 0.184687 0.534391 O\n0.552764 0.606738 0.521345 O\n0.814576 0.795895 0.798845 O\n0.816608 0.795276 0.246702 O\n0.683423 0.295254 0.746652 O\n0.685453 0.295876 0.298893 O\n0.947225 0.106741 0.021346 O\n0.016403 0.684631 0.034385 O\n",
"nsites": 28,
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"elements": [
"Li",
"Mn",
"P",
"O"
],
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"density_atomic": 0.0832469239742948,
"volume": 336.3487641735076,
"volume_molar": 7.234070008231814,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -216.87042529,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:54.212000Z",
"spacegroup": 33
},
{
"id": "mp-1034890",
"created_at": "2022-09-04T14:44:57.751004Z",
"structure_string": "Mg14 V1 Ni1 O16\n1.0\n8.533827 0.000000 0.000000\n0.000000 8.533827 0.000000\n0.000000 0.000000 4.274948\nMg V Ni O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.249094 0.500000 Mg\n0.000000 0.750906 0.500000 Mg\n0.500000 0.248542 0.500000 Mg\n0.500000 0.751458 0.500000 Mg\n0.249094 0.000000 0.500000 Mg\n0.248542 0.500000 0.500000 Mg\n0.750906 0.000000 0.500000 Mg\n0.751458 0.500000 0.500000 Mg\n0.248791 0.248791 0.000000 Mg\n0.248791 0.751209 0.000000 Mg\n0.751209 0.248791 0.000000 Mg\n0.751209 0.751209 0.000000 Mg\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 Ni\n0.250053 0.000000 0.000000 O\n0.244579 0.500000 0.000000 O\n0.749947 0.000000 0.000000 O\n0.755421 0.500000 0.000000 O\n0.250111 0.250111 0.500000 O\n0.250111 0.749889 0.500000 O\n0.749889 0.250111 0.500000 O\n0.749889 0.749889 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.250053 0.000000 O\n0.000000 0.749947 0.000000 O\n0.500000 0.244579 0.000000 O\n0.500000 0.755421 0.000000 O\n",
"nsites": 32,
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"elements": [
"Mg",
"V",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O-V",
"density": 3.765051164977708,
"density_atomic": 0.10278541009436737,
"volume": 311.3282319992767,
"volume_molar": 5.85894511144244,
"formula_full": "Mg14 V1 Ni1 O16",
"formula_reduced": "Mg14VNiO16",
"formula_anonymous": "ABC14D16",
"energy": -208.21877955,
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"band_gap": 3.6965,
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"updated_at": "2021-11-28T01:36:44.235000Z",
"spacegroup": 123
},
{
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