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{
"id": "mp-1218888",
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{
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{
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"formula_full": "Y3 Tl3 Pd3",
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"spacegroup": 189
},
{
"id": "mp-1226981",
"created_at": "2022-09-04T14:44:16.426290Z",
"structure_string": "Ce1 Ga7 Fe5\n1.0\n0.000000 0.000000 5.040531\n-4.363598 4.341579 2.520266\n-4.363598 -4.341579 -2.520266\nCe Ga Fe\n1 7 5\ndirect\n0.005659 0.994341 0.005659 Ce\n0.657270 0.342730 0.657270 Ga\n0.340239 0.659761 0.340239 Ga\n0.990277 0.353342 0.333896 Ga\n0.990277 0.666104 0.646658 Ga\n0.272500 0.227500 0.772500 Ga\n0.506054 0.783528 0.795635 Ga\n0.506054 0.204365 0.216472 Ga\n0.496118 0.001068 0.499273 Fe\n0.002086 0.001068 0.499273 Fe\n0.496118 0.500727 0.998932 Fe\n0.002086 0.500727 0.998932 Fe\n0.735262 0.764738 0.235262 Fe\n",
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"density": 7.889511289344708,
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{
"id": "mp-774589",
"created_at": "2022-09-04T14:44:16.430115Z",
"structure_string": "Ti3 Mn2 V1 P6 O24\n1.0\n7.525212 -4.333668 0.000000\n7.525212 4.333668 0.000000\n5.029511 0.000000 7.079090\nTi Mn V P O\n3 2 1 6 24\ndirect\n0.645785 0.645785 0.645785 Ti\n0.854951 0.854951 0.854951 Ti\n0.353463 0.353463 0.353463 Ti\n0.000431 0.000431 0.000431 Mn\n0.500707 0.500707 0.500707 Mn\n0.142967 0.142967 0.142967 V\n0.956174 0.249585 0.542266 P\n0.542266 0.956174 0.249585 P\n0.249585 0.542266 0.956174 P\n0.749266 0.456745 0.043846 P\n0.456745 0.043846 0.749266 P\n0.043846 0.749266 0.456745 P\n0.500035 0.119424 0.309570 O\n0.309570 0.500035 0.119424 O\n0.119424 0.309570 0.500035 O\n0.941195 0.086359 0.737336 O\n0.990513 0.194096 0.387457 O\n0.762960 0.415591 0.564378 O\n0.737336 0.941195 0.086359 O\n0.564378 0.762960 0.415591 O\n0.808678 0.619045 0.000506 O\n0.415591 0.564378 0.762960 O\n0.908511 0.265463 0.056582 O\n0.619045 0.000506 0.808678 O\n0.387457 0.990513 0.194096 O\n0.086359 0.737336 0.941195 O\n0.583414 0.444243 0.235758 O\n0.194096 0.387457 0.990513 O\n0.444243 0.235758 0.583414 O\n0.265463 0.056582 0.908511 O\n0.235758 0.583414 0.444243 O\n0.000506 0.808678 0.619045 O\n0.056582 0.908511 0.265463 O\n0.882512 0.686467 0.503721 O\n0.686467 0.503721 0.882512 O\n0.503721 0.882512 0.686467 O\n",
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"density": 3.1441360051002865,
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"formula_full": "Ti3 Mn2 V1 P6 O24",
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"spacegroup": 146
},
{
"id": "mp-28628",
"created_at": "2022-09-04T14:44:16.430092Z",
"structure_string": "Li6 Fe2 N4\n1.0\n-2.332541 2.400950 4.757399\n2.332541 -2.400950 4.757399\n2.332541 2.400950 -4.757399\nLi Fe N\n6 2 4\ndirect\n0.500000 0.250000 0.750000 Li\n0.500000 0.750000 0.250000 Li\n0.742551 0.992551 0.250000 Li\n0.257449 0.507449 0.250000 Li\n0.742551 0.492551 0.750000 Li\n0.257449 0.007449 0.750000 Li\n0.000000 0.250000 0.250000 Fe\n0.000000 0.750000 0.750000 Fe\n0.666264 0.886243 0.780021 N\n0.893779 0.613757 0.280022 N\n0.333736 0.113757 0.219978 N\n0.106221 0.386243 0.719978 N\n",
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],
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"density": 3.2621704161968785,
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"volume": 106.57171886748567,
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"formula_full": "Li6 Fe2 N4",
"formula_reduced": "Li3FeN2",
"formula_anonymous": "AB2C3",
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{
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"created_at": "2022-09-04T14:44:16.437434Z",
"structure_string": "Ba2 Zn2 S2 O2\n1.0\n1.995856 -6.519793 0.000000\n1.995856 6.519793 0.000000\n0.000000 0.000000 6.196435\nBa Zn S O\n2 2 2 2\ndirect\n0.892088 0.107912 0.750000 Ba\n0.107912 0.892088 0.250000 Ba\n0.401512 0.598488 0.250000 Zn\n0.598488 0.401512 0.750000 Zn\n0.806508 0.193492 0.250000 S\n0.193492 0.806508 0.750000 S\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"structure_string": "Na4 Y4 O8\n1.0\n6.660912 3.344939 0.000000\n-6.660912 3.344939 0.000000\n0.000000 3.240720 5.045128\nNa Y O\n4 4 8\ndirect\n0.180820 0.819180 0.250000 Na\n0.944066 0.055934 0.250000 Na\n0.819180 0.180820 0.750000 Na\n0.055934 0.944066 0.750000 Na\n0.567040 0.432960 0.750000 Y\n0.432960 0.567040 0.250000 Y\n0.306817 0.693183 0.750000 Y\n0.693183 0.306817 0.250000 Y\n0.769441 0.642350 0.293720 O\n0.357650 0.230559 0.206280 O\n0.230559 0.357650 0.706280 O\n0.642350 0.769441 0.793720 O\n0.540710 0.916769 0.292003 O\n0.916769 0.540710 0.792003 O\n0.459290 0.083231 0.707997 O\n0.083231 0.459290 0.207997 O\n",
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{
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"structure_string": "Nb1 O1 F2\n1.0\n-1.704894 1.944452 4.749030\n1.704894 -1.944452 4.749030\n1.704894 1.944452 -4.749030\nNb O F\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.000000 0.500000 O\n0.133552 0.633552 0.500000 F\n0.866448 0.366448 0.500000 F\n",
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{
"id": "mp-676491",
"created_at": "2022-09-04T14:44:16.442588Z",
"structure_string": "Ca3 Yb2 Zr3 Ti8 O28\n1.0\n8.660540 0.000000 0.000000\n-3.901993 7.935927 0.000000\n-0.874435 -1.291779 8.878670\nCa Yb Zr Ti O\n3 2 3 8 28\ndirect\n0.773577 0.277546 0.020028 Ca\n0.126611 0.296554 0.393903 Ca\n0.153601 0.552640 0.917232 Ca\n0.712110 0.296704 0.494612 Yb\n0.317325 0.022411 0.819465 Yb\n0.758303 0.968707 0.328377 Zr\n0.458151 0.415997 0.136597 Zr\n0.826386 0.695467 0.827743 Zr\n0.357225 0.040989 0.185925 Ti\n0.461654 0.377251 0.693016 Ti\n0.006375 0.021656 0.101797 Ti\n0.334391 0.659843 0.584543 Ti\n0.365391 0.720040 0.238531 Ti\n0.987680 0.074023 0.681536 Ti\n0.629877 0.635495 0.467987 Ti\n0.555246 0.839068 0.891213 Ti\n0.203819 0.195511 0.645189 O\n0.161162 0.944217 0.024892 O\n0.510904 0.207824 0.660286 O\n0.608119 0.042759 0.859140 O\n0.484781 0.455222 0.900368 O\n0.632251 0.454334 0.329558 O\n0.590402 0.696077 0.245388 O\n0.487601 0.205251 0.052480 O\n0.880667 0.154728 0.515354 O\n0.069298 0.165767 0.905838 O\n0.975315 0.252470 0.833415 O\n0.577687 0.071606 0.297013 O\n0.894696 0.538869 0.929010 O\n0.901128 0.163493 0.185660 O\n0.704195 0.522475 0.627727 O\n0.249527 0.489254 0.155388 O\n0.013394 0.880590 0.744178 O\n0.277038 0.204207 0.236074 O\n0.968425 0.933173 0.271289 O\n0.119581 0.536648 0.497476 O\n0.307631 0.751700 0.770239 O\n0.394059 0.473189 0.521798 O\n0.587264 0.719716 0.722470 O\n0.417663 0.805800 0.054875 O\n0.242440 0.835367 0.270838 O\n0.477964 0.783046 0.451942 O\n0.781399 0.854260 0.986873 O\n0.813685 0.846060 0.512738 O\n",
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{
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"created_at": "2022-09-04T14:44:16.447501Z",
"structure_string": "Ti6 O6\n1.0\n-1.410661 1.410661 17.527820\n1.410661 -1.410661 17.527820\n1.410661 1.410661 -17.527820\nTi O\n6 6\ndirect\n0.570497 0.570497 0.000000 Ti\n0.136523 0.136523 0.000000 Ti\n0.281778 0.281778 0.000000 Ti\n0.718222 0.718222 0.000000 Ti\n0.863477 0.863477 0.000000 Ti\n0.429503 0.429503 0.000000 Ti\n0.797024 0.797024 0.000000 O\n0.345834 0.345834 0.000000 O\n0.944737 0.944737 0.000000 O\n0.055263 0.055263 0.000000 O\n0.654166 0.654166 0.000000 O\n0.202976 0.202976 0.000000 O\n",
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"formation_energy_per_atom": null,
"energy_uncorrected": -105.64932336,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0920325,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.277000Z",
"spacegroup": 139
},
{
"id": "mp-1246407",
"created_at": "2022-09-04T14:44:13.951461Z",
"structure_string": "Na24 Co8 N16\n1.0\n9.299238 0.000000 0.000000\n6.199492 8.767405 0.000000\n-6.199492 4.383703 7.592796\nNa Co N\n24 8 16\ndirect\n0.186704 0.066515 0.951735 Na\n0.813296 0.753219 0.548265 Na\n0.813296 0.433485 0.765032 Na\n0.186704 0.746781 0.734968 Na\n0.283233 0.765032 0.301484 Na\n0.716767 0.734968 0.018250 Na\n0.283233 0.951735 0.481750 Na\n0.716767 0.548265 0.198516 Na\n0.680266 0.018250 0.746781 Na\n0.680266 0.301484 0.433485 Na\n0.319734 0.198516 0.753219 Na\n0.319734 0.481750 0.066515 Na\n0.813296 0.933485 0.048265 Na\n0.186704 0.246781 0.451735 Na\n0.186704 0.566515 0.234968 Na\n0.813296 0.253219 0.265032 Na\n0.716767 0.234968 0.698516 Na\n0.283233 0.265032 0.981750 Na\n0.716767 0.048265 0.518250 Na\n0.283233 0.451735 0.801484 Na\n0.319734 0.981750 0.253219 Na\n0.319734 0.698516 0.566515 Na\n0.680266 0.801484 0.246781 Na\n0.680266 0.518250 0.933485 Na\n0.204321 0.000000 0.704321 Co\n0.795679 0.704321 0.795679 Co\n0.795679 0.500000 0.500000 Co\n0.204321 0.795679 0.000000 Co\n0.795679 0.000000 0.295679 Co\n0.204321 0.295679 0.204321 Co\n0.204321 0.500000 0.500000 Co\n0.795679 0.204321 0.000000 Co\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.926971 0.750000 N\n0.500000 0.573029 0.250000 N\n0.000000 0.250000 0.676971 N\n0.000000 0.750000 0.823029 N\n0.646059 0.676971 0.573029 N\n0.353941 0.823029 0.926971 N\n0.500000 0.073029 0.250000 N\n0.500000 0.426971 0.750000 N\n0.000000 0.750000 0.323029 N\n0.000000 0.250000 0.176971 N\n0.353941 0.323029 0.426971 N\n0.646059 0.176971 0.073029 N\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Na",
"Co",
"N"
],
"chemical_system": "Co-N-Na",
"density": 3.3458720961615924,
"density_atomic": 0.07753915681974397,
"volume": 619.0420681461119,
"volume_molar": 7.76658014736958,
"formula_full": "Na24 Co8 N16",
"formula_reduced": "Na3CoN2",
"formula_anonymous": "AB2C3",
"energy": -209.87499457,
"energy_per_atom": -4.372395720208334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.09899457,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9716986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.693000Z",
"spacegroup": 206
}
]
}