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{
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"results": [
{
"id": "mp-1355442",
"created_at": "2022-09-04T14:40:53.523153Z",
"structure_string": "Mg1 V6 Fe4 O24\n1.0\n6.768613 0.000000 0.000000\n-1.997314 8.145987 0.000000\n-2.599817 -3.710250 8.933507\nMg V Fe O\n1 6 4 24\ndirect\n0.000000 0.500000 0.500000 Mg\n0.796095 0.333936 0.734228 V\n0.203905 0.666064 0.265772 V\n0.884966 0.893878 0.661264 V\n0.389769 0.745453 0.860234 V\n0.115034 0.106122 0.338736 V\n0.610231 0.254547 0.139766 V\n0.372301 0.961156 0.604935 Fe\n0.627699 0.038844 0.395065 Fe\n0.052546 0.205338 0.014690 Fe\n0.947454 0.794662 0.985310 Fe\n0.847534 0.677997 0.582345 O\n0.152466 0.322003 0.417655 O\n0.221109 0.554583 0.711505 O\n0.778891 0.445417 0.288495 O\n0.793002 0.286753 0.545211 O\n0.206998 0.713247 0.454789 O\n0.658731 0.954117 0.569874 O\n0.341269 0.045883 0.430126 O\n0.637526 0.741694 0.965158 O\n0.362474 0.258306 0.034842 O\n0.457580 0.781212 0.271629 O\n0.542420 0.218788 0.728371 O\n0.116739 0.004724 0.641479 O\n0.067351 0.056184 0.142482 O\n0.932649 0.943816 0.857518 O\n0.550706 0.100641 0.222408 O\n0.449294 0.899359 0.777592 O\n0.162990 0.444695 0.176861 O\n0.837010 0.555305 0.823139 O\n0.989760 0.274200 0.842487 O\n0.010240 0.725800 0.157513 O\n0.241655 0.806009 0.976995 O\n0.758345 0.193991 0.023005 O\n0.883261 0.995276 0.358521 O\n",
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"formula_full": "Mg1 V6 Fe4 O24",
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"updated_at": "2021-11-28T01:35:22.937000Z",
"spacegroup": 2
},
{
"id": "mp-23349",
"created_at": "2022-09-04T14:46:31.505016Z",
"structure_string": "Bi1 B3 O6\n1.0\n2.611352 3.558910 0.000000\n-2.611352 3.558910 0.000000\n0.000000 1.620467 6.451621\nBi B O\n1 3 6\ndirect\n0.020868 0.979132 0.000000 Bi\n0.287257 0.712743 0.500000 B\n0.698304 0.801496 0.695065 B\n0.198504 0.301696 0.304935 B\n0.525387 0.902157 0.878037 O\n0.301645 0.402654 0.450803 O\n0.597346 0.698355 0.549197 O\n0.024398 0.792332 0.680480 O\n0.207668 0.975602 0.319520 O\n0.097843 0.474613 0.121963 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "B-Bi-O",
"density": 4.672244107487622,
"density_atomic": 0.08339091422387418,
"volume": 119.91714077091957,
"volume_molar": 7.221579012592127,
"formula_full": "Bi1 B3 O6",
"formula_reduced": "Bi(BO2)3",
"formula_anonymous": "AB3C6",
"energy": -79.37268249,
"energy_per_atom": -7.937268249000001,
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"updated_at": "2021-11-28T01:37:30.155000Z",
"spacegroup": 5
},
{
"id": "mp-1247718",
"created_at": "2022-09-04T14:47:41.987434Z",
"structure_string": "Sr1 Ca7 Ti3 Mn5 O24\n1.0\n7.699870 0.000641 -0.001368\n0.000640 7.669537 0.000640\n-0.001368 0.000641 7.699870\nSr Ca Ti Mn O\n1 7 3 5 24\ndirect\n0.251425 0.254556 0.251425 Sr\n0.251945 0.256672 0.748152 Ca\n0.252048 0.744002 0.252048 Ca\n0.252017 0.743176 0.747970 Ca\n0.748152 0.256672 0.251945 Ca\n0.747956 0.256648 0.747956 Ca\n0.747970 0.743176 0.252017 Ca\n0.747935 0.743295 0.747935 Ca\n0.999175 0.998632 0.999175 Ti\n0.998639 0.998794 0.500870 Ti\n0.500870 0.998794 0.998639 Ti\n0.999274 0.500324 0.999274 Mn\n0.999244 0.500106 0.500709 Mn\n0.500424 0.999072 0.500424 Mn\n0.500709 0.500106 0.999244 Mn\n0.500567 0.500644 0.500567 Mn\n0.998225 0.998250 0.250783 O\n0.999217 0.999263 0.749236 O\n0.996696 0.503965 0.250251 O\n0.999453 0.499961 0.749780 O\n0.502200 0.997861 0.252924 O\n0.500718 0.999253 0.747108 O\n0.503348 0.503577 0.250197 O\n0.500573 0.500349 0.749865 O\n0.250783 0.998250 0.998225 O\n0.252924 0.997861 0.502200 O\n0.250251 0.503965 0.996696 O\n0.250197 0.503577 0.503348 O\n0.749236 0.999263 0.999217 O\n0.747108 0.999253 0.500718 O\n0.749780 0.499961 0.999453 O\n0.749865 0.500349 0.500573 O\n0.997917 0.253591 0.997917 O\n0.997857 0.253149 0.502205 O\n0.999300 0.746413 0.999300 O\n0.999313 0.746988 0.500654 O\n0.502205 0.253149 0.997857 O\n0.503381 0.250296 0.503381 O\n0.500654 0.746988 0.999313 O\n0.500447 0.749801 0.500447 O\n",
"nsites": 40,
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"elements": [
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"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.274284130108448,
"density_atomic": 0.0879678704122691,
"volume": 454.7114737748738,
"volume_molar": 6.8458412506483475,
"formula_full": "Sr1 Ca7 Ti3 Mn5 O24",
"formula_reduced": "SrCa7Ti3Mn5O24",
"formula_anonymous": "AB3C5D7E24",
"energy": -317.49141485,
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"updated_at": "2021-11-28T01:38:19.212000Z",
"spacegroup": 8
},
{
"id": "mp-1208014",
"created_at": "2022-09-04T14:39:14.000780Z",
"structure_string": "Tm4 Be4 Ge2 O14\n1.0\n7.374748 0.000000 0.000000\n0.000000 7.374748 0.000000\n0.000000 0.000000 4.785140\nTm Be Ge O\n4 4 2 14\ndirect\n0.157637 0.342363 0.507015 Tm\n0.842363 0.657637 0.507015 Tm\n0.657637 0.157637 0.492985 Tm\n0.342363 0.842363 0.492985 Tm\n0.635578 0.864422 0.949643 Be\n0.364422 0.135578 0.949643 Be\n0.135578 0.635578 0.050357 Be\n0.864422 0.364422 0.050357 Be\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.500000 0.193916 O\n0.500000 0.000000 0.806084 O\n0.642260 0.857740 0.281725 O\n0.357740 0.142260 0.281725 O\n0.142260 0.642260 0.718275 O\n0.857740 0.357740 0.718275 O\n0.082738 0.828857 0.221826 O\n0.917262 0.171143 0.221826 O\n0.171143 0.082738 0.778174 O\n0.417262 0.328857 0.778174 O\n0.828857 0.917262 0.778174 O\n0.582738 0.671143 0.778174 O\n0.328857 0.582738 0.221826 O\n0.671143 0.417262 0.221826 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Tm",
"Be",
"Ge",
"O"
],
"chemical_system": "Be-Ge-O-Tm",
"density": 6.89777049207311,
"density_atomic": 0.09221938541802001,
"volume": 260.2489692509956,
"volume_molar": 6.5302330228100285,
"formula_full": "Tm4 Be4 Ge2 O14",
"formula_reduced": "Tm2Be2GeO7",
"formula_anonymous": "AB2C2D7",
"energy": -190.49627781,
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"energy_uncorrected": -180.87827781,
"band_gap": 4.3832,
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"updated_at": "2021-11-28T01:34:41.974000Z",
"spacegroup": 113
},
{
"id": "mp-1183778",
"created_at": "2022-09-04T14:42:56.496721Z",
"structure_string": "Dy1 Ru3\n1.0\n4.047296 0.000000 0.000000\n0.000000 4.047296 0.000000\n0.000000 0.000000 4.047296\nDy Ru\n1 3\ndirect\n0.000000 0.000000 0.000000 Dy\n0.000000 0.500000 0.500000 Ru\n0.500000 0.000000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Dy-Ru",
"density": 11.664597499731341,
"density_atomic": 0.06033441246818979,
"volume": 66.29715673636379,
"volume_molar": 9.981270246354123,
"formula_full": "Dy1 Ru3",
"formula_reduced": "DyRu3",
"formula_anonymous": "AB3",
"energy": -31.74954963,
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"energy_uncorrected": -31.74954963,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:58.219000Z",
"spacegroup": 221
},
{
"id": "mp-561445",
"created_at": "2022-09-04T14:39:08.328573Z",
"structure_string": "Fe4 P4 O16\n1.0\n7.567301 0.000000 0.000000\n0.000000 5.605026 0.000000\n0.000000 4.660222 8.135005\nFe P O\n4 4 16\ndirect\n0.308885 0.328818 0.560177 Fe\n0.808885 0.671182 0.939823 Fe\n0.691115 0.671182 0.439823 Fe\n0.191115 0.328818 0.060177 Fe\n0.454715 0.684046 0.730190 P\n0.545285 0.315954 0.269810 P\n0.045285 0.684046 0.230190 P\n0.954715 0.315954 0.769810 P\n0.857335 0.517358 0.612553 O\n0.349713 0.952061 0.632939 O\n0.849713 0.047939 0.867061 O\n0.642101 0.740674 0.767252 O\n0.642665 0.517358 0.112553 O\n0.973168 0.449173 0.884367 O\n0.357335 0.482642 0.887447 O\n0.526832 0.449173 0.384367 O\n0.142101 0.259326 0.732748 O\n0.142665 0.482642 0.387447 O\n0.150287 0.952061 0.132939 O\n0.650287 0.047939 0.367061 O\n0.473168 0.550827 0.615633 O\n0.357899 0.259326 0.232748 O\n0.857899 0.740674 0.267252 O\n0.026832 0.550827 0.115633 O\n",
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"elements": [
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"P",
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],
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"density": 2.903227604781421,
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"volume": 345.0455769586037,
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"formula_full": "Fe4 P4 O16",
"formula_reduced": "FePO4",
"formula_anonymous": "ABC4",
"energy": -190.49742589,
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"spacegroup": 14
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{
"id": "mp-1210639",
"created_at": "2022-09-04T14:45:24.616281Z",
"structure_string": "Mn5 V2 H4 O12\n1.0\n4.848491 4.901012 0.000000\n-4.848491 4.901012 0.000000\n0.000000 0.879503 5.409975\nMn V H O\n5 2 4 12\ndirect\n0.817672 0.182328 0.500000 Mn\n0.182328 0.817672 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.653133 0.346867 0.000000 Mn\n0.346867 0.653133 0.000000 Mn\n0.687615 0.687615 0.445329 V\n0.312385 0.312385 0.554671 V\n0.366643 0.042078 0.132132 H\n0.633357 0.957922 0.867868 H\n0.957922 0.633357 0.867868 H\n0.042078 0.366643 0.132132 H\n0.516088 0.224792 0.377888 O\n0.483912 0.775208 0.622112 O\n0.775208 0.483912 0.622112 O\n0.224792 0.516088 0.377888 O\n0.278066 0.933104 0.132921 O\n0.721934 0.066896 0.867079 O\n0.066896 0.721934 0.867079 O\n0.933104 0.278066 0.132921 O\n0.871891 0.871891 0.384607 O\n0.128109 0.128109 0.615393 O\n0.625780 0.625780 0.159382 O\n0.374220 0.374220 0.840618 O\n",
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"formula_full": "Mn5 V2 H4 O12",
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"energy": -182.56015435,
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{
"id": "mp-1221945",
"created_at": "2022-09-04T14:40:42.185077Z",
"structure_string": "Mn8 O17\n1.0\n5.834667 0.000000 0.000000\n1.473845 7.010148 0.000000\n1.447618 0.002809 7.031486\nMn O\n8 17\ndirect\n0.924727 0.484001 0.818026 Mn\n0.424139 0.485200 0.818116 Mn\n0.575861 0.514800 0.181884 Mn\n0.075273 0.515999 0.181974 Mn\n0.333263 0.182272 0.484539 Mn\n0.832962 0.182491 0.485300 Mn\n0.167038 0.817509 0.514700 Mn\n0.666737 0.817728 0.515461 Mn\n0.520839 0.293677 0.621712 O\n0.021717 0.293613 0.621635 O\n0.978283 0.706387 0.378365 O\n0.479161 0.706323 0.378288 O\n0.832151 0.378389 0.293559 O\n0.332541 0.377717 0.292286 O\n0.667459 0.622283 0.707714 O\n0.167849 0.621611 0.706441 O\n0.826799 0.640416 0.047229 O\n0.327710 0.640909 0.047771 O\n0.672290 0.359091 0.952229 O\n0.173201 0.359584 0.952771 O\n0.852656 0.951769 0.640085 O\n0.351832 0.952543 0.640082 O\n0.648168 0.047457 0.359918 O\n0.147344 0.048231 0.359915 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 25,
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"density": 4.107996444443779,
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"volume": 287.6009909735257,
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"formula_full": "Mn8 O17",
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"updated_at": "2021-11-28T01:35:03.389000Z",
"spacegroup": 2
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{
"id": "mp-1071820",
"created_at": "2022-09-04T14:42:07.012350Z",
"structure_string": "Si2 O4\n1.0\n-2.234788 2.356177 3.891170\n2.234788 -2.356177 3.891170\n2.234788 2.356177 -3.891170\nSi O\n2 4\ndirect\n0.250000 0.000000 0.250000 Si\n0.750000 0.000000 0.750000 Si\n0.605820 0.914557 0.308737 O\n0.394180 0.085443 0.691263 O\n0.105820 0.297083 0.191263 O\n0.894180 0.702917 0.808737 O\n",
"nsites": 6,
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"volume": 81.9566954924866,
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"formula_full": "Si2 O4",
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{
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