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{
"id": "mp-1216731",
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"structure_string": "Ti1 Mn1 V1\n1.0\n-1.484676 -1.577627 1.577627\n-1.484676 1.577627 -1.577627\n1.484676 -4.334723 -4.334723\nTi Mn V\n1 1 1\ndirect\n0.991439 0.991439 0.982878 Ti\n0.327556 0.327556 0.655114 Mn\n0.681005 0.681005 0.362008 V\n",
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{
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"structure_string": "Na12 Mn4 O16\n1.0\n7.894564 0.000000 0.000000\n0.000000 7.894564 0.000000\n0.000000 0.000000 7.894564\nNa Mn O\n12 4 16\ndirect\n0.006015 0.006015 0.006015 Na\n0.493985 0.993985 0.506015 Na\n0.993985 0.506015 0.493985 Na\n0.506015 0.493985 0.993985 Na\n0.216163 0.216163 0.216163 Na\n0.283837 0.783837 0.716163 Na\n0.783837 0.716163 0.283837 Na\n0.716163 0.283837 0.783837 Na\n0.742611 0.742611 0.742611 Na\n0.757389 0.257389 0.242611 Na\n0.257389 0.242611 0.757389 Na\n0.242611 0.757389 0.257389 Na\n0.498275 0.498275 0.498275 Mn\n0.001725 0.501725 0.998275 Mn\n0.501725 0.998275 0.001725 Mn\n0.998275 0.001725 0.501725 Mn\n0.374550 0.374550 0.374550 O\n0.125450 0.625450 0.874550 O\n0.625450 0.874550 0.125450 O\n0.874550 0.125450 0.625450 O\n0.973570 0.059596 0.292105 O\n0.526430 0.940404 0.792105 O\n0.026430 0.559596 0.207895 O\n0.292105 0.973570 0.059596 O\n0.473570 0.440404 0.707895 O\n0.792105 0.526430 0.940404 O\n0.207895 0.026430 0.559596 O\n0.707895 0.473570 0.440404 O\n0.059596 0.292105 0.973570 O\n0.559596 0.207895 0.026430 O\n0.440404 0.707895 0.473570 O\n0.940404 0.792105 0.526430 O\n",
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"formula_full": "Na12 Mn4 O16",
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{
"id": "mp-29953",
"created_at": "2022-09-04T14:45:32.010220Z",
"structure_string": "Na2 B29\n1.0\n-2.906341 4.163095 5.174703\n2.906341 -4.163095 5.174703\n2.906341 4.163095 -5.174703\nNa B\n2 29\ndirect\n0.162992 0.500000 0.662992 Na\n0.359443 0.000000 0.359443 Na\n0.743563 0.500000 0.243563 B\n0.509031 0.871654 0.637377 B\n0.816264 0.654360 0.161904 B\n0.507543 0.345640 0.161904 B\n0.992313 0.153444 0.838869 B\n0.685424 0.846556 0.838869 B\n0.535813 0.536409 0.678972 B\n0.142563 0.143159 0.678972 B\n0.363851 0.358145 0.329060 B\n0.970915 0.965209 0.329060 B\n0.142563 0.463591 0.999405 B\n0.535813 0.856841 0.999405 B\n0.970915 0.641855 0.005706 B\n0.363851 0.034791 0.005706 B\n0.547541 0.583963 0.963578 B\n0.379614 0.416037 0.963578 B\n0.123677 0.084007 0.039670 B\n0.955662 0.915993 0.039670 B\n0.712552 0.422972 0.796333 B\n0.373361 0.083781 0.796333 B\n0.373361 0.577028 0.289580 B\n0.712552 0.916219 0.289580 B\n0.133307 0.418588 0.210727 B\n0.792139 0.077420 0.210727 B\n0.792139 0.581412 0.714719 B\n0.133307 0.922580 0.714719 B\n0.989343 0.600109 0.389234 B\n0.789124 0.399891 0.389234 B\n0.765723 0.128346 0.637377 B\n",
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{
"id": "mp-1186406",
"created_at": "2022-09-04T14:45:32.662346Z",
"structure_string": "Pa1 Tc2 Sn1\n1.0\n0.000000 3.355347 3.355347\n3.355347 0.000000 3.355347\n3.355347 3.355347 0.000000\nPa Tc Sn\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Pa\n0.750000 0.750000 0.750000 Tc\n0.250000 0.250000 0.250000 Tc\n0.000000 0.000000 0.000000 Sn\n",
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"spacegroup": 225
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{
"id": "mp-669566",
"created_at": "2022-09-04T14:45:31.568507Z",
"structure_string": "Zn8 Au24\n1.0\n-2.854020 2.854020 16.958630\n2.854020 -2.854020 16.958630\n2.854020 2.854020 -16.958630\nZn Au\n8 24\ndirect\n0.432110 0.932110 0.500000 Zn\n0.067890 0.567890 0.500000 Zn\n0.567890 0.067890 0.500000 Zn\n0.317890 0.317890 0.000000 Zn\n0.932110 0.432110 0.500000 Zn\n0.682110 0.682110 0.000000 Zn\n0.817890 0.817890 0.000000 Zn\n0.182110 0.182110 0.000000 Zn\n0.315226 0.184774 0.500000 Au\n0.559662 0.559662 0.000000 Au\n0.876032 0.875000 0.501032 Au\n0.184774 0.684774 0.869548 Au\n0.934774 0.934774 0.369548 Au\n0.190338 0.690338 0.500000 Au\n0.373968 0.375000 0.498968 Au\n0.440338 0.440338 0.000000 Au\n0.065226 0.434774 0.000000 Au\n0.309662 0.809662 0.500000 Au\n0.565226 0.565226 0.630452 Au\n0.690338 0.190338 0.500000 Au\n0.625000 0.123968 0.998968 Au\n0.940338 0.940338 0.000000 Au\n0.809662 0.309662 0.500000 Au\n0.684774 0.815226 0.500000 Au\n0.625000 0.623968 0.498968 Au\n0.125000 0.126032 0.501032 Au\n0.815226 0.315226 0.130452 Au\n0.376032 0.875000 0.001032 Au\n0.059662 0.059662 0.000000 Au\n0.125000 0.626032 0.001032 Au\n0.434774 0.065226 0.000000 Au\n0.873968 0.375000 0.998968 Au\n",
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"spacegroup": 142
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{
"id": "mp-755621",
"created_at": "2022-09-04T14:45:31.656282Z",
"structure_string": "Ba2 Nb6 N2 O14\n1.0\n1.946652 10.600695 0.000000\n-1.946652 10.600695 0.000000\n0.000000 0.041313 9.138011\nBa Nb N O\n2 6 2 14\ndirect\n0.980760 0.980760 0.755926 Ba\n0.010354 0.010354 0.245909 Ba\n0.623096 0.623096 0.948418 Nb\n0.227595 0.227595 0.773003 Nb\n0.625959 0.625959 0.560066 Nb\n0.356313 0.356313 0.457573 Nb\n0.753860 0.753860 0.252636 Nb\n0.363504 0.363504 0.064614 Nb\n0.151987 0.151987 0.902479 N\n0.556127 0.556127 0.069038 N\n0.427170 0.427170 0.930029 O\n0.290498 0.290498 0.911822 O\n0.711799 0.711799 0.729291 O\n0.574577 0.574577 0.742613 O\n0.290533 0.290533 0.592050 O\n0.145818 0.145818 0.586569 O\n0.427086 0.427086 0.573621 O\n0.561053 0.561053 0.430689 O\n0.842306 0.842306 0.404658 O\n0.699137 0.699137 0.408653 O\n0.282218 0.282218 0.253385 O\n0.411504 0.411504 0.245628 O\n0.698067 0.698067 0.102776 O\n0.840391 0.840391 0.090806 O\n",
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{
"id": "mp-1048622",
"created_at": "2022-09-04T14:45:31.707601Z",
"structure_string": "Sr8 Ca2 Cr4 S4 O12\n1.0\n3.969208 0.000006 0.000001\n-0.000001 -3.970079 16.551675\n-0.000012 -7.941732 -0.000374\nSr Ca Cr S O\n8 2 4 4 12\ndirect\n0.749999 0.204674 0.022671 Sr\n0.750006 0.204673 0.522651 Sr\n0.249999 0.795322 0.977320 Sr\n0.249996 0.795324 0.477357 Sr\n0.750004 0.418102 0.915942 Sr\n0.749995 0.418104 0.415943 Sr\n0.249994 0.581896 0.084066 Sr\n0.250002 0.581895 0.584036 Sr\n0.250007 0.999994 0.125014 Ca\n0.249995 0.999992 0.625009 Ca\n0.250003 0.317981 0.216045 Cr\n0.750008 0.682072 0.783954 Cr\n0.249991 0.317987 0.716054 Cr\n0.750004 0.682018 0.283947 Cr\n0.250000 0.112875 0.318579 S\n0.250001 0.112878 0.818580 S\n0.749999 0.887130 0.681408 S\n0.750000 0.887123 0.181413 S\n0.749998 0.300748 0.224645 O\n0.750003 0.300744 0.724644 O\n0.749999 0.697214 0.026336 O\n0.749997 0.697212 0.526348 O\n0.249999 0.302514 0.973796 O\n0.249999 0.302513 0.473794 O\n0.250004 0.699496 0.775238 O\n0.250004 0.699517 0.275229 O\n0.249999 0.434104 0.157987 O\n0.250002 0.434089 0.657991 O\n0.749995 0.565881 0.842013 O\n0.749997 0.565928 0.341991 O\n",
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{
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"structure_string": "K4 C4 S4 N4\n1.0\n6.753785 0.000000 0.000000\n0.000000 7.832215 0.000000\n0.000000 0.000000 8.010559\nK C S N\n4 4 4 4\ndirect\n0.250000 0.256088 0.497317 K\n0.750000 0.256088 0.002683 K\n0.750000 0.743912 0.502683 K\n0.250000 0.743912 0.997317 K\n0.750000 0.688045 0.062526 C\n0.250000 0.311955 0.937474 C\n0.250000 0.688045 0.437474 C\n0.750000 0.311955 0.562526 C\n0.750000 0.830983 0.912026 S\n0.750000 0.169017 0.412026 S\n0.250000 0.830983 0.587974 S\n0.250000 0.169017 0.087974 S\n0.750000 0.414439 0.673661 N\n0.750000 0.585561 0.173661 N\n0.250000 0.414439 0.826339 N\n0.250000 0.585561 0.326339 N\n",
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{
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"structure_string": "Fe4 S4 O32\n1.0\n13.644684 0.000000 0.000000\n0.000000 6.638982 0.000000\n0.000000 6.280039 9.958346\nFe S O\n4 4 32\ndirect\n0.881929 0.185570 0.690011 Fe\n0.618071 0.185570 0.190011 Fe\n0.118071 0.814430 0.309989 Fe\n0.381929 0.814430 0.809989 Fe\n0.891150 0.769898 0.126550 S\n0.608850 0.769898 0.626550 S\n0.108850 0.230102 0.873450 S\n0.391150 0.230102 0.373450 S\n0.954175 0.833273 0.201284 O\n0.545825 0.833273 0.701284 O\n0.045825 0.166727 0.798716 O\n0.454175 0.166727 0.298716 O\n0.933793 0.725338 0.030699 O\n0.566207 0.725338 0.530699 O\n0.066207 0.274662 0.969301 O\n0.433793 0.274662 0.469301 O\n0.907071 0.255747 0.335365 O\n0.592929 0.255747 0.835365 O\n0.092929 0.744253 0.664635 O\n0.407071 0.744253 0.164635 O\n0.787656 0.754738 0.149060 O\n0.712344 0.754738 0.649060 O\n0.212344 0.245262 0.850940 O\n0.287656 0.245262 0.350940 O\n0.931091 0.026257 0.631978 O\n0.568909 0.026257 0.131978 O\n0.068909 0.973743 0.368022 O\n0.431091 0.973743 0.868022 O\n0.647452 0.163483 0.931701 O\n0.852548 0.163483 0.431701 O\n0.352548 0.836517 0.068299 O\n0.147452 0.836517 0.568299 O\n0.887723 0.473224 0.596976 O\n0.612277 0.473224 0.096976 O\n0.112277 0.526776 0.403024 O\n0.387723 0.526776 0.903024 O\n0.794523 0.074117 0.800956 O\n0.705477 0.074117 0.300956 O\n0.205477 0.925883 0.199044 O\n0.294523 0.925883 0.699044 O\n",
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{
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"created_at": "2022-09-04T14:45:32.384954Z",
"structure_string": "Ba4 Br4 O2\n1.0\n-3.372538 3.754334 6.575770\n3.372538 -3.754334 6.575770\n3.372538 3.754334 -6.575770\nBa Br O\n4 4 2\ndirect\n0.909413 0.597098 0.312315 Ba\n0.090587 0.402902 0.687685 Ba\n0.284783 0.097098 0.187685 Ba\n0.715217 0.902902 0.812315 Ba\n0.203599 0.852689 0.350910 Br\n0.796401 0.147311 0.649090 Br\n0.501779 0.352689 0.149090 Br\n0.498221 0.647311 0.850910 Br\n0.000000 0.750000 0.750000 O\n0.000000 0.250000 0.250000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Br",
"O"
],
"chemical_system": "Ba-Br-O",
"density": 4.49200582994219,
"density_atomic": 0.030026425584967893,
"volume": 333.0399741288651,
"volume_molar": 20.05613602910784,
"formula_full": "Ba4 Br4 O2",
"formula_reduced": "Ba2Br2O",
"formula_anonymous": "AB2C2",
"energy": -51.84218913000001,
"energy_per_atom": -5.1842189130000005,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -48.33218913,
"band_gap": 3.2683,
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"total_magnetization": 0.0001773,
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"updated_at": "2021-11-28T01:37:03.774000Z",
"spacegroup": 72
},
{
"id": "mp-27366",
"created_at": "2022-09-04T14:45:32.392333Z",
"structure_string": "K6 Ni6 Cl18\n1.0\n5.949908 -10.305542 0.000000\n5.949908 10.305542 0.000000\n0.000000 0.000000 5.976407\nK Ni Cl\n6 6 18\ndirect\n0.334703 0.334703 0.330023 K\n0.000000 0.334703 0.830023 K\n0.334703 0.000000 0.830023 K\n0.665297 0.000000 0.330023 K\n0.000000 0.665297 0.330023 K\n0.665297 0.665297 0.830023 K\n0.000000 0.000000 0.009221 Ni\n0.000000 0.000000 0.509221 Ni\n0.333333 0.666667 0.130842 Ni\n0.666667 0.333333 0.630842 Ni\n0.333333 0.666667 0.630842 Ni\n0.666667 0.333333 0.130842 Ni\n0.492163 0.667517 0.382992 Cl\n0.332483 0.824646 0.382992 Cl\n0.175354 0.507837 0.382992 Cl\n0.824646 0.492163 0.882992 Cl\n0.507837 0.332483 0.882992 Cl\n0.667517 0.175354 0.882992 Cl\n0.492163 0.824646 0.882992 Cl\n0.667517 0.492163 0.382992 Cl\n0.824646 0.332483 0.382992 Cl\n0.175354 0.667517 0.882992 Cl\n0.332483 0.507837 0.882992 Cl\n0.507837 0.175354 0.382992 Cl\n0.158465 0.000000 0.255890 Cl\n0.158465 0.158465 0.755890 Cl\n0.000000 0.841535 0.755890 Cl\n0.000000 0.158465 0.255890 Cl\n0.841535 0.841535 0.255890 Cl\n0.841535 0.000000 0.755890 Cl\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"Ni",
"Cl"
],
"chemical_system": "Cl-K-Ni",
"density": 2.77523632723418,
"density_atomic": 0.04093266349477436,
"volume": 732.9110162555127,
"volume_molar": 14.71231101481782,
"formula_full": "K6 Ni6 Cl18",
"formula_reduced": "KNiCl3",
"formula_anonymous": "ABC3",
"energy": -120.53253205,
"energy_per_atom": -4.017751068333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.48053205,
"band_gap": 0.5574000000000001,
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"is_magnetic": true,
"total_magnetization": 12.0029633,
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"updated_at": "2021-11-28T01:37:05.601000Z",
"spacegroup": 185
},
{
"id": "mp-1227653",
"created_at": "2022-09-04T14:45:31.570767Z",
"structure_string": "Ca4 Be4 P4 O17 F3\n1.0\n4.838516 0.000000 0.000000\n0.002979 7.762739 0.000000\n0.116169 0.008989 9.805895\nCa Be P O F\n4 4 4 17 3\ndirect\n0.002937 0.387341 0.831453 Ca\n0.997996 0.884869 0.670476 Ca\n0.996021 0.611309 0.168989 Ca\n0.005098 0.111126 0.330361 Ca\n0.457364 0.085513 0.839311 Be\n0.540957 0.586523 0.661661 Be\n0.541215 0.913983 0.161323 Be\n0.459234 0.414161 0.338505 Be\n0.528430 0.230955 0.582549 P\n0.471356 0.729752 0.918609 P\n0.472554 0.770172 0.418036 P\n0.526272 0.270284 0.081879 P\n0.326048 0.154925 0.693124 O\n0.674237 0.654902 0.807268 O\n0.675757 0.845456 0.307033 O\n0.324351 0.344892 0.193797 O\n0.661617 0.394310 0.645973 O\n0.333962 0.892184 0.854801 O\n0.339063 0.607244 0.353058 O\n0.661846 0.106920 0.145832 O\n0.757147 0.103480 0.542511 O\n0.245748 0.602148 0.960858 O\n0.245561 0.897481 0.459224 O\n0.753247 0.397426 0.040869 O\n0.347838 0.217227 0.958009 O\n0.647545 0.717803 0.543449 O\n0.648319 0.782882 0.043201 O\n0.353962 0.281246 0.456473 O\n0.788583 0.095306 0.818266 O\n0.215322 0.590771 0.672843 F\n0.215290 0.909017 0.172970 F\n0.785125 0.408391 0.327290 F\n",
"nsites": 32,
"nelements": 5,
"elements": [
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"Be",
"P",
"O",
"F"
],
"chemical_system": "Be-Ca-F-O-P",
"density": 2.927119732858393,
"density_atomic": 0.08688315312143156,
"volume": 368.31075818893737,
"volume_molar": 6.931310091362823,
"formula_full": "Ca4 Be4 P4 O17 F3",
"formula_reduced": "Ca4Be4P4O17F3",
"formula_anonymous": "A3B4C4D4E17",
"energy": -237.29684202,
"energy_per_atom": -7.415526313125,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -224.23184202,
"band_gap": 0.7892999999999999,
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"is_magnetic": true,
"total_magnetization": 0.999824,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.978000Z",
"spacegroup": 1
}
]
}