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{
"id": "mp-1278612",
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"structure_string": "Fe4 P4 H20 C4 O16\n1.0\n4.843919 -0.020433 -0.015985\n-0.024457 5.799655 0.005478\n-0.054043 0.017999 18.021186\nFe P H C O\n4 4 20 4 16\ndirect\n0.723202 0.499546 0.512513 Fe\n0.222489 0.998471 0.487459 Fe\n0.721583 0.502428 0.012161 Fe\n0.224284 0.999724 0.987756 Fe\n0.659985 0.003274 0.094920 P\n0.660412 0.999498 0.594936 P\n0.157650 0.498491 0.404996 P\n0.160909 0.497369 0.906194 P\n0.856850 0.500113 0.299026 H\n0.861903 0.499771 0.800443 H\n0.358827 0.998851 0.199812 H\n0.360045 0.999597 0.699769 H\n0.135391 0.363813 0.098264 H\n0.147980 0.365802 0.600588 H\n0.645743 0.135560 0.400297 H\n0.652164 0.133337 0.900527 H\n0.644772 0.865096 0.399598 H\n0.640777 0.863220 0.899869 H\n0.138172 0.635931 0.098431 H\n0.146773 0.636345 0.600253 H\n0.169425 0.347515 0.281126 H\n0.173484 0.347426 0.781792 H\n0.670925 0.845042 0.218773 H\n0.671922 0.846504 0.719067 H\n0.672631 0.153049 0.219152 H\n0.673616 0.154614 0.718951 H\n0.170972 0.655644 0.281253 H\n0.174575 0.655771 0.782111 H\n0.583550 0.999240 0.192636 C\n0.584831 0.000362 0.692650 C\n0.081483 0.501028 0.307075 C\n0.086850 0.500816 0.808120 C\n0.015583 0.499971 0.100277 O\n0.025818 0.499794 0.604486 O\n0.523296 0.999789 0.395965 O\n0.524980 0.001015 0.895361 O\n0.470336 0.501494 0.415847 O\n0.473643 0.501918 0.918242 O\n0.972662 0.000240 0.084968 O\n0.972908 0.001805 0.584210 O\n0.518519 0.219888 0.060002 O\n0.515639 0.214371 0.558797 O\n0.013266 0.711954 0.441387 O\n0.012484 0.706682 0.943034 O\n0.011452 0.283307 0.439998 O\n0.018835 0.277756 0.939857 O\n0.510113 0.791687 0.057522 O\n0.513084 0.785078 0.559528 O\n",
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{
"id": "mp-694564",
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"structure_string": "Li2 Fe1 P8 O24\n1.0\n7.184871 -0.007579 1.017551\n-2.863835 6.212058 2.542139\n-0.014055 0.000136 9.773230\nLi Fe P O\n2 1 8 24\ndirect\n0.487936 0.997113 0.505322 Li\n0.052246 0.802431 0.752049 Li\n0.949943 0.194855 0.246762 Fe\n0.705727 0.507901 0.296496 P\n0.258276 0.291868 0.472492 P\n0.685766 0.992690 0.811000 P\n0.302288 0.496342 0.689878 P\n0.724537 0.272056 0.981419 P\n0.263208 0.730871 0.027826 P\n0.752827 0.705607 0.520711 P\n0.304373 0.003107 0.202828 P\n0.190961 0.867231 0.915423 O\n0.487146 0.205477 0.061260 O\n0.726838 0.898493 0.413464 O\n0.734080 0.305247 0.311403 O\n0.769823 0.554567 0.436086 O\n0.231444 0.444644 0.554577 O\n0.881015 0.960366 0.808181 O\n0.921442 0.743545 0.591771 O\n0.816524 0.702024 0.148023 O\n0.501217 0.787763 0.946679 O\n0.465170 0.457595 0.331049 O\n0.083619 0.252064 0.403904 O\n0.114910 0.045139 0.194509 O\n0.285621 0.798022 0.167753 O\n0.650095 0.035520 0.657313 O\n0.189266 0.307122 0.844746 O\n0.807449 0.142775 0.092530 O\n0.355107 0.962934 0.349150 O\n0.276397 0.694237 0.684425 O\n0.833908 0.511101 0.908643 O\n0.157136 0.489022 0.096572 O\n0.699448 0.192601 0.847068 O\n0.539985 0.542139 0.654133 O\n0.292352 0.111763 0.578610 O\n",
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{
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"created_at": "2022-09-04T14:39:35.663251Z",
"structure_string": "Ce4 Se8\n1.0\n6.852030 0.000000 0.000000\n0.000000 7.241060 0.000000\n0.000000 0.000000 7.839505\nCe Se\n4 8\ndirect\n0.000000 0.250000 0.843827 Ce\n0.500000 0.750000 0.656173 Ce\n0.000000 0.750000 0.156173 Ce\n0.500000 0.250000 0.343827 Ce\n0.283651 0.416050 0.617023 Se\n0.216349 0.916050 0.882977 Se\n0.783651 0.583950 0.882977 Se\n0.716349 0.083950 0.617023 Se\n0.716349 0.583950 0.382977 Se\n0.783651 0.083950 0.117023 Se\n0.216349 0.416050 0.117023 Se\n0.283651 0.916050 0.382977 Se\n",
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"formula_full": "Ce4 Se8",
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{
"id": "mp-1178178",
"created_at": "2022-09-04T14:39:05.370154Z",
"structure_string": "Ho4 Tm4 O12\n1.0\n5.606803 0.000000 0.000000\n0.000000 5.877711 0.000000\n0.000000 0.000000 8.333221\nHo Tm O\n4 4 12\ndirect\n0.018147 0.946314 0.750000 Ho\n0.481853 0.446314 0.750000 Ho\n0.518147 0.553686 0.250000 Ho\n0.981853 0.053686 0.250000 Ho\n0.000000 0.500000 0.000000 Tm\n0.000000 0.500000 0.500000 Tm\n0.500000 0.000000 0.000000 Tm\n0.500000 0.000000 0.500000 Tm\n0.148732 0.422418 0.250000 O\n0.182511 0.185835 0.578259 O\n0.182511 0.185835 0.921741 O\n0.317489 0.685835 0.921741 O\n0.317489 0.685835 0.578259 O\n0.351268 0.922419 0.250000 O\n0.648732 0.077582 0.750000 O\n0.682511 0.314165 0.078259 O\n0.682511 0.314165 0.421741 O\n0.817489 0.814165 0.078259 O\n0.817489 0.814165 0.421741 O\n0.851268 0.577581 0.750000 O\n",
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{
"id": "mp-1188570",
"created_at": "2022-09-04T14:39:07.670015Z",
"structure_string": "U4 Tc4 C8\n1.0\n3.188780 0.000000 0.000000\n0.000000 5.596761 0.000000\n0.000000 0.000000 11.000985\nU Tc C\n4 4 8\ndirect\n0.250000 0.082887 0.857774 U\n0.250000 0.582887 0.642226 U\n0.750000 0.917113 0.142226 U\n0.750000 0.417113 0.357774 U\n0.250000 0.417770 0.102115 Tc\n0.250000 0.917770 0.397885 Tc\n0.750000 0.582230 0.897885 Tc\n0.750000 0.082230 0.602115 Tc\n0.250000 0.158496 0.243660 C\n0.250000 0.658496 0.256340 C\n0.750000 0.841504 0.756340 C\n0.750000 0.341504 0.743660 C\n0.250000 0.743426 0.993367 C\n0.250000 0.243426 0.506633 C\n0.750000 0.256574 0.006633 C\n0.750000 0.756574 0.493367 C\n",
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{
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"structure_string": "Li4 Mn6 P8 O28\n1.0\n5.360708 0.000000 0.000000\n2.068550 6.312817 0.000000\n2.023305 1.785814 15.997282\nLi Mn P O\n4 6 8 28\ndirect\n0.925985 0.783260 0.004507 Li\n0.355052 0.690717 0.116578 Li\n0.074015 0.216740 0.995493 Li\n0.644948 0.309283 0.883422 Li\n0.255436 0.970928 0.331798 Mn\n0.744564 0.029072 0.668202 Mn\n0.963997 0.381393 0.186751 Mn\n0.036003 0.618607 0.813249 Mn\n0.837298 0.708804 0.424058 Mn\n0.162702 0.291196 0.575942 Mn\n0.167204 0.092334 0.790644 P\n0.563720 0.243245 0.073301 P\n0.370696 0.443012 0.317945 P\n0.717996 0.217190 0.461118 P\n0.436280 0.756755 0.926699 P\n0.629304 0.556988 0.682055 P\n0.832796 0.907666 0.209356 P\n0.282004 0.782810 0.538882 P\n0.326638 0.139654 0.709538 O\n0.577884 0.158743 0.545920 O\n0.599349 0.468848 0.257749 O\n0.605204 0.053660 0.150201 O\n0.891744 0.023227 0.418710 O\n0.865410 0.379217 0.465073 O\n0.978673 0.713980 0.160296 O\n0.283273 0.859656 0.004809 O\n0.219474 0.304322 0.290339 O\n0.737443 0.678180 0.928230 O\n0.467819 0.322697 0.407022 O\n0.977585 0.964564 0.782706 O\n0.673362 0.860346 0.290462 O\n0.716727 0.140344 0.995191 O\n0.780526 0.695678 0.709661 O\n0.394796 0.946340 0.849799 O\n0.400651 0.531152 0.742251 O\n0.182908 0.659634 0.339142 O\n0.134590 0.620783 0.534927 O\n0.322209 0.584440 0.907806 O\n0.677791 0.415560 0.092194 O\n0.021327 0.286020 0.839704 O\n0.022415 0.035436 0.217294 O\n0.817092 0.340366 0.660858 O\n0.422116 0.841257 0.454080 O\n0.532181 0.677303 0.592978 O\n0.108256 0.976773 0.581290 O\n0.262557 0.321820 0.071770 O\n",
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{
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{
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{
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"structure_string": "C3 N4\n1.0\n-1.148931 2.954605 4.659029\n1.148931 -2.954605 4.659029\n1.148931 2.954605 -4.659029\nC N\n3 4\ndirect\n0.721534 0.000000 0.721534 C\n0.233271 0.130928 0.102343 C\n0.971416 0.869072 0.102343 C\n0.968907 0.000000 0.968907 N\n0.978207 0.310570 0.667637 N\n0.357067 0.689430 0.667637 N\n0.609239 0.500000 0.109239 N\n",
"nsites": 7,
"nelements": 2,
"elements": [
"C",
"N"
],
"chemical_system": "C-N",
"density": 2.416384813946705,
"density_atomic": 0.11064944985720646,
"volume": 63.26285407684834,
"volume_molar": 5.442540173287436,
"formula_full": "C3 N4",
"formula_reduced": "C3N4",
"formula_anonymous": "A3B4",
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"formation_energy": null,
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"energy_uncorrected": -57.78315966,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.8e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.207000Z",
"spacegroup": 44
},
{
"id": "mp-1274301",
"created_at": "2022-09-04T14:39:35.692347Z",
"structure_string": "Ca4 V2 W2 O12\n1.0\n0.022709 5.571682 0.011946\n-0.005220 0.015846 7.941150\n5.610152 -0.044348 -0.001455\nCa V W O\n4 2 2 12\ndirect\n0.996108 0.742809 0.486313 Ca\n0.496108 0.242806 0.986313 Ca\n0.473086 0.760095 0.011091 Ca\n0.973089 0.260092 0.511092 Ca\n0.984664 0.501465 0.998782 V\n0.484639 0.001456 0.498806 V\n0.984697 0.001518 0.998667 W\n0.484697 0.501519 0.498668 W\n0.437782 0.742219 0.438433 O\n0.937778 0.242232 0.938429 O\n0.031482 0.760803 0.058876 O\n0.531480 0.260817 0.558872 O\n0.166160 0.049890 0.289846 O\n0.666161 0.549886 0.789860 O\n0.303278 0.453252 0.207376 O\n0.803286 0.953247 0.707384 O\n0.784841 0.499032 0.318125 O\n0.284834 0.999032 0.818127 O\n0.684572 0.003938 0.179202 O\n0.184561 0.503939 0.679210 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"V",
"W",
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],
"chemical_system": "Ca-O-V-W",
"density": 5.497872321482329,
"density_atomic": 0.08057004061216733,
"volume": 248.23122649611386,
"volume_molar": 7.4744169349351965,
"formula_full": "Ca4 V2 W2 O12",
"formula_reduced": "Ca2VWO6",
"formula_anonymous": "ABC2D6",
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"energy_uncorrected": -146.81358605,
"band_gap": 1.021,
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"total_magnetization": 1.3e-06,
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"updated_at": "2021-11-28T01:34:23.207000Z",
"spacegroup": 12
},
{
"id": "mp-1222660",
"created_at": "2022-09-04T14:39:26.735532Z",
"structure_string": "Li2 Mg1 Sb1\n1.0\n0.000000 3.473021 3.473021\n3.473021 0.000000 3.473021\n3.473021 3.473021 0.000000\nLi Mg Sb\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Mg",
"Sb"
],
"chemical_system": "Li-Mg-Sb",
"density": 3.170100076290824,
"density_atomic": 0.04774278702146949,
"volume": 83.78228942104359,
"volume_molar": 12.613718502214585,
"formula_full": "Li2 Mg1 Sb1",
"formula_reduced": "Li2MgSb",
"formula_anonymous": "ABC2",
"energy": -11.02304157,
"energy_per_atom": -2.7557603925,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -10.83104157,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0098584,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.233000Z",
"spacegroup": 216
}
]
}