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{
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"results": [
{
"id": "mp-1642504",
"created_at": "2022-09-04T14:47:30.739407Z",
"structure_string": "Li14 Si4 Ni6 O24\n1.0\n-4.220882 -2.436941 0.006398\n-0.012292 4.895172 -0.003210\n-1.386020 -0.800172 -19.129012\nLi Si Ni O\n14 4 6 24\ndirect\n0.208333 0.666669 0.375007 Li\n0.708336 0.666669 0.874993 Li\n0.838954 0.657463 0.498386 Li\n0.348203 0.676271 0.998460 Li\n0.578064 0.676268 0.251541 Li\n0.068510 0.657461 0.751613 Li\n0.926350 0.338083 0.251565 Li\n0.427941 0.342261 0.751461 Li\n0.164324 0.342264 0.498539 Li\n0.661736 0.338083 0.998434 Li\n0.251717 0.990686 0.251458 Li\n0.754456 0.995032 0.751612 Li\n0.490573 0.995035 0.498389 Li\n0.988968 0.990687 0.998542 Li\n0.541732 0.333175 0.374858 Si\n0.041443 0.333175 0.875142 Si\n0.875037 0.000294 0.375092 Si\n0.375255 0.000293 0.874909 Si\n0.457401 0.664800 0.625000 Ni\n0.128235 0.006468 0.625001 Ni\n0.288296 0.326584 0.125000 Ni\n0.959142 0.668284 0.125000 Ni\n0.622823 0.995649 0.125000 Ni\n0.793832 0.337676 0.625000 Ni\n0.294889 0.681764 0.183295 O\n0.778953 0.651352 0.683269 O\n0.636873 0.681761 0.066705 O\n0.122406 0.651357 0.566731 O\n0.852919 0.666167 0.322538 O\n0.353348 0.667229 0.822547 O\n0.563879 0.667228 0.427453 O\n0.063247 0.666165 0.927462 O\n0.975276 0.307706 0.070251 O\n0.497349 0.327270 0.566661 O\n0.582426 0.307705 0.179746 O\n0.079926 0.327273 0.683341 O\n0.336831 0.006696 0.066617 O\n0.832702 0.025361 0.570123 O\n0.919872 0.006701 0.183382 O\n0.442664 0.025361 0.679878 O\n0.819839 0.294503 0.426961 O\n0.318852 0.294017 0.927300 O\n0.596799 0.038862 0.323037 O\n0.097885 0.039407 0.822671 O\n0.191520 0.039406 0.427329 O\n0.692062 0.038860 0.926963 O\n0.225166 0.294018 0.322700 O\n0.724664 0.294504 0.823039 O\n",
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"volume": 395.8590415492345,
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"formula_full": "Li14 Si4 Ni6 O24",
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"updated_at": "2021-11-28T01:38:10.750000Z",
"spacegroup": 15
},
{
"id": "mp-1396217",
"created_at": "2022-09-04T14:47:30.786278Z",
"structure_string": "Y2 Ni4 O8\n1.0\n-2.805381 2.805381 4.805248\n2.805381 -2.805381 4.805248\n2.805381 2.805381 -4.805248\nY Ni O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Y\n0.750000 0.250000 0.500000 Y\n0.375000 0.125000 0.750000 Ni\n0.375000 0.625000 0.250000 Ni\n0.875000 0.625000 0.250000 Ni\n0.375000 0.625000 0.750000 Ni\n0.161538 0.598293 0.859541 O\n0.738752 0.301997 0.140459 O\n0.588462 0.651707 0.640459 O\n0.011248 0.948003 0.359541 O\n0.348293 0.988752 0.936755 O\n0.051997 0.411538 0.063245 O\n0.698003 0.838462 0.436755 O\n0.401707 0.261248 0.563245 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ni-O-Y",
"density": 5.93403320966347,
"density_atomic": 0.09254831904894915,
"volume": 151.27233151144915,
"volume_molar": 6.507023381823788,
"formula_full": "Y2 Ni4 O8",
"formula_reduced": "Y(NiO2)2",
"formula_anonymous": "AB2C4",
"energy": -102.68250615,
"energy_per_atom": -7.334464724999999,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:10.751000Z",
"spacegroup": 88
},
{
"id": "mp-189",
"created_at": "2022-09-04T14:47:30.791992Z",
"structure_string": "Si4 Ru4\n1.0\n4.743982 0.000000 0.000000\n0.000000 4.743982 0.000000\n0.000000 0.000000 4.743982\nSi Ru\n4 4\ndirect\n0.662840 0.162840 0.337160 Si\n0.162840 0.337160 0.662840 Si\n0.337160 0.662840 0.162840 Si\n0.837160 0.837160 0.837160 Si\n0.370789 0.870789 0.629211 Ru\n0.870789 0.629211 0.370789 Ru\n0.629211 0.370789 0.870789 Ru\n0.129211 0.129211 0.129211 Ru\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Ru-Si",
"density": 8.035129790468652,
"density_atomic": 0.07493088972563094,
"volume": 106.76504748966715,
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"formula_full": "Si4 Ru4",
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"formula_anonymous": "AB",
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"updated_at": "2021-11-28T01:38:15.425000Z",
"spacegroup": 198
},
{
"id": "mp-776142",
"created_at": "2022-09-04T14:47:30.709760Z",
"structure_string": "Nb1 Fe3 Cu2 P6 O24\n1.0\n8.651210 -0.032901 -0.023223\n4.328396 7.490628 -0.023223\n4.328396 2.486978 7.065762\nNb Fe Cu P O\n1 3 2 6 24\ndirect\n0.858135 0.858135 0.858135 Nb\n0.145472 0.145472 0.145472 Fe\n0.355948 0.355948 0.355948 Fe\n0.644733 0.644733 0.644733 Fe\n0.006066 0.006066 0.006066 Cu\n0.500472 0.500472 0.500472 Cu\n0.045554 0.747708 0.451169 P\n0.451169 0.045554 0.747708 P\n0.747708 0.451169 0.045554 P\n0.257195 0.536232 0.956747 P\n0.536232 0.956747 0.257195 P\n0.956747 0.257195 0.536232 P\n0.115949 0.309391 0.505645 O\n0.309391 0.505645 0.115949 O\n0.059384 0.914464 0.262554 O\n0.505645 0.115949 0.309391 O\n0.997320 0.809813 0.617690 O\n0.237211 0.586071 0.445816 O\n0.262554 0.059384 0.914464 O\n0.445816 0.237211 0.586071 O\n0.191725 0.383121 0.994258 O\n0.586071 0.445816 0.237211 O\n0.089049 0.732944 0.938719 O\n0.383121 0.994258 0.191725 O\n0.617690 0.997320 0.809813 O\n0.914464 0.262554 0.059384 O\n0.415855 0.556727 0.761678 O\n0.809813 0.617690 0.997320 O\n0.556727 0.761678 0.415855 O\n0.732944 0.938719 0.089049 O\n0.761678 0.415855 0.556727 O\n0.994258 0.191725 0.383121 O\n0.493931 0.884465 0.690789 O\n0.938719 0.089049 0.732944 O\n0.690789 0.493931 0.884465 O\n0.884465 0.690789 0.493931 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"Fe",
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"P",
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],
"chemical_system": "Cu-Fe-Nb-O-P",
"density": 3.4567397716459403,
"density_atomic": 0.07827879068392923,
"volume": 459.89468776235015,
"volume_molar": 7.693195956892006,
"formula_full": "Nb1 Fe3 Cu2 P6 O24",
"formula_reduced": "NbFe3Cu2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -278.23181258,
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"updated_at": "2021-11-28T01:38:15.629000Z",
"spacegroup": 146
},
{
"id": "mp-1218605",
"created_at": "2022-09-04T14:47:30.776151Z",
"structure_string": "Sr4 La8 Fe12 O36\n1.0\n5.557368 0.000000 0.000000\n0.000000 9.674241 0.000000\n0.000000 0.105338 13.709528\nSr La Fe O\n4 8 12 36\ndirect\n0.494192 0.498301 0.751415 Sr\n0.994192 0.001699 0.248585 Sr\n0.505808 0.501699 0.248585 Sr\n0.005808 0.998301 0.751415 Sr\n0.499714 0.170103 0.419267 La\n0.495782 0.837154 0.085050 La\n0.995782 0.662846 0.914950 La\n0.999714 0.329897 0.580733 La\n0.500286 0.829897 0.580733 La\n0.504218 0.162846 0.914950 La\n0.000286 0.670103 0.419267 La\n0.004218 0.337154 0.085050 La\n0.500000 0.500000 0.000000 Fe\n0.499753 0.166132 0.669000 Fe\n0.500247 0.833868 0.331000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000247 0.666132 0.669000 Fe\n0.999753 0.333868 0.331000 Fe\n0.499684 0.833329 0.832023 Fe\n0.500000 0.500000 0.500000 Fe\n0.500316 0.166671 0.167977 Fe\n0.999684 0.666671 0.167977 Fe\n0.000316 0.333329 0.832023 Fe\n0.000000 0.000000 0.500000 Fe\n0.738254 0.771110 0.232862 O\n0.747668 0.441105 0.904054 O\n0.738205 0.105707 0.567144 O\n0.247668 0.058895 0.095946 O\n0.238254 0.728890 0.767138 O\n0.238205 0.394293 0.432856 O\n0.264438 0.944638 0.910947 O\n0.256769 0.612733 0.571545 O\n0.254452 0.276802 0.237800 O\n0.754452 0.223198 0.762200 O\n0.756769 0.887267 0.428455 O\n0.764438 0.555362 0.089053 O\n0.261746 0.228890 0.767138 O\n0.261795 0.894293 0.432856 O\n0.252332 0.558895 0.095946 O\n0.752332 0.941105 0.904054 O\n0.761795 0.605707 0.567144 O\n0.761746 0.271110 0.232862 O\n0.735562 0.055362 0.089053 O\n0.745548 0.723198 0.762200 O\n0.743231 0.387267 0.428455 O\n0.245548 0.776802 0.237800 O\n0.235562 0.444638 0.910947 O\n0.243231 0.112733 0.571545 O\n0.504554 0.026047 0.275927 O\n0.495447 0.692637 0.942590 O\n0.496077 0.352006 0.601362 O\n0.995447 0.807363 0.057410 O\n0.004554 0.473953 0.724073 O\n0.996077 0.147994 0.398638 O\n0.495446 0.973953 0.724073 O\n0.503923 0.647994 0.398638 O\n0.504553 0.307363 0.057410 O\n0.004553 0.192637 0.942590 O\n0.003923 0.852006 0.601362 O\n0.995446 0.526047 0.275927 O\n",
"nsites": 60,
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],
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"volume": 737.0697046881097,
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"formula_full": "Sr4 La8 Fe12 O36",
"formula_reduced": "SrLa2(FeO3)3",
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"energy": -483.87954934,
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"spacegroup": 14
},
{
"id": "mp-4660",
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"structure_string": "Tm1 Fe2 Ge2\n1.0\n-1.973975 1.973975 5.088990\n1.973975 -1.973975 5.088990\n1.973975 1.973975 -5.088990\nTm Fe Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.625607 0.625607 0.000000 Ge\n0.374393 0.374393 0.000000 Ge\n",
"nsites": 5,
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],
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{
"id": "mp-1210236",
"created_at": "2022-09-04T14:47:30.795636Z",
"structure_string": "Nd2 Fe21 B6\n1.0\n0.000000 5.446216 5.446216\n5.446216 0.000000 5.446216\n5.446216 5.446216 0.000000\nNd Fe B\n2 21 6\ndirect\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.750000 Nd\n0.337663 0.000000 0.000000 Fe\n0.662337 0.000000 0.000000 Fe\n0.000000 0.337663 0.662337 Fe\n0.000000 0.662337 0.337663 Fe\n0.000000 0.337663 0.000000 Fe\n0.662337 0.000000 0.337663 Fe\n0.000000 0.662337 0.000000 Fe\n0.337663 0.000000 0.662337 Fe\n0.000000 0.000000 0.337663 Fe\n0.000000 0.000000 0.662337 Fe\n0.662337 0.337663 0.000000 Fe\n0.337663 0.662337 0.000000 Fe\n0.389042 0.389042 0.389042 Fe\n0.610958 0.610958 0.610958 Fe\n0.389042 0.389042 0.832874 Fe\n0.389042 0.832874 0.389042 Fe\n0.610958 0.610958 0.167126 Fe\n0.610958 0.167126 0.610958 Fe\n0.832874 0.389042 0.389042 Fe\n0.167126 0.610958 0.610958 Fe\n0.000000 0.000000 0.000000 Fe\n0.728315 0.271685 0.271685 B\n0.271685 0.728315 0.728315 B\n0.271685 0.728315 0.271685 B\n0.728315 0.271685 0.728315 B\n0.271685 0.271685 0.728315 B\n0.728315 0.728315 0.271685 B\n",
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"spacegroup": 225
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{
"id": "mp-1113035",
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"structure_string": "Cs2 K1 Pr1 I6\n1.0\n0.000000 6.525470 6.525470\n6.525470 0.000000 6.525470\n6.525470 6.525470 0.000000\nCs K Pr I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Pr\n0.760163 0.239837 0.239837 I\n0.239837 0.239837 0.760163 I\n0.239837 0.760163 0.760163 I\n0.239837 0.760163 0.239837 I\n0.760163 0.239837 0.760163 I\n0.760163 0.760163 0.239837 I\n",
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{
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{
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{
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