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{
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{
"id": "mp-1097122",
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{
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{
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"structure_string": "Mn1 Si1 Ni1\n1.0\n0.000000 2.730943 2.730943\n2.730943 0.000000 2.730943\n2.730943 2.730943 0.000000\nMn Si Ni\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Si\n0.250000 0.250000 0.250000 Ni\n",
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{
"id": "mp-762259",
"created_at": "2022-09-04T14:39:25.488150Z",
"structure_string": "Li8 Cu8 F20\n1.0\n3.015628 0.000000 0.000000\n0.000000 9.958326 0.000000\n0.000000 0.768909 14.056175\nLi Cu F\n8 8 20\ndirect\n0.692697 0.891743 0.707245 Li\n0.807303 0.891743 0.207245 Li\n0.181080 0.686534 0.596047 Li\n0.318920 0.686534 0.096047 Li\n0.681080 0.313466 0.903953 Li\n0.818920 0.313466 0.403953 Li\n0.192697 0.108257 0.792755 Li\n0.307303 0.108257 0.292755 Li\n0.763700 0.888374 0.953532 Cu\n0.736300 0.888374 0.453532 Cu\n0.203172 0.613450 0.824374 Cu\n0.296828 0.613450 0.324374 Cu\n0.703172 0.386550 0.675626 Cu\n0.796828 0.386550 0.175626 Cu\n0.263700 0.111626 0.546468 Cu\n0.236300 0.111626 0.046468 Cu\n0.706272 0.971880 0.832628 F\n0.793728 0.971880 0.332628 F\n0.675388 0.824687 0.578929 F\n0.186342 0.759621 0.736323 F\n0.824612 0.824687 0.078929 F\n0.348230 0.721388 0.937289 F\n0.313658 0.759621 0.236323 F\n0.151770 0.721388 0.437289 F\n0.681957 0.561546 0.626210 F\n0.818043 0.561546 0.126210 F\n0.181957 0.438454 0.873790 F\n0.318043 0.438454 0.373790 F\n0.848230 0.278612 0.562711 F\n0.686342 0.240379 0.763677 F\n0.651770 0.278612 0.062711 F\n0.175388 0.175313 0.921071 F\n0.813658 0.240379 0.263677 F\n0.324612 0.175313 0.421071 F\n0.206272 0.028120 0.667372 F\n0.293728 0.028120 0.167372 F\n",
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"spacegroup": 14
},
{
"id": "mp-1216882",
"created_at": "2022-09-04T14:39:25.596814Z",
"structure_string": "U5 Si1 S4\n1.0\n-4.363689 4.363689 2.758458\n4.363689 -4.363689 2.758458\n4.363689 4.363689 -2.758458\nU Si S\n5 1 4\ndirect\n0.398881 0.804444 0.203325 U\n0.000000 0.000000 0.000000 U\n0.601119 0.195556 0.796675 U\n0.195556 0.398881 0.594437 U\n0.804444 0.601119 0.405563 U\n0.500000 0.500000 0.000000 Si\n0.102479 0.700897 0.803375 S\n0.700897 0.897521 0.598418 S\n0.299103 0.102479 0.401582 S\n0.897521 0.299103 0.196625 S\n",
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"volume": 210.1038201340238,
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"formula_full": "U5 Si1 S4",
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"formula_anonymous": "AB4C5",
"energy": -91.53459641,
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{
"id": "mp-27016",
"created_at": "2022-09-04T14:39:25.499743Z",
"structure_string": "Fe4 P10 O32\n1.0\n6.849459 0.000000 0.000000\n0.000000 5.148198 0.000000\n0.000000 0.135347 18.978942\nFe P O\n4 10 32\ndirect\n0.182708 0.739922 0.906026 Fe\n0.817292 0.260078 0.093974 Fe\n0.817292 0.739922 0.406026 Fe\n0.182708 0.260078 0.593974 Fe\n0.128667 0.233857 0.421905 P\n0.871333 0.233857 0.921905 P\n0.462651 0.753260 0.630267 P\n0.737874 0.000000 0.250000 P\n0.128667 0.766143 0.078095 P\n0.537349 0.753260 0.130267 P\n0.262126 0.000000 0.750000 P\n0.871333 0.766143 0.578095 P\n0.537349 0.246740 0.369733 P\n0.462651 0.246740 0.869733 P\n0.016235 0.421489 0.888251 O\n0.213060 0.335806 0.490794 O\n0.630619 0.955186 0.083387 O\n0.213060 0.664194 0.009206 O\n0.148827 0.153912 0.696477 O\n0.410481 0.195668 0.788317 O\n0.983765 0.578511 0.111749 O\n0.786940 0.335806 0.990794 O\n0.983765 0.421489 0.388251 O\n0.016235 0.578511 0.611749 O\n0.148827 0.846088 0.803523 O\n0.306780 0.211591 0.365417 O\n0.420667 0.473087 0.614214 O\n0.630619 0.044814 0.416613 O\n0.420667 0.526913 0.885786 O\n0.946553 0.044075 0.572453 O\n0.053447 0.044075 0.072453 O\n0.369381 0.044814 0.916613 O\n0.851173 0.846088 0.303523 O\n0.589519 0.195668 0.288317 O\n0.579333 0.526913 0.385786 O\n0.786940 0.664194 0.509206 O\n0.851173 0.153912 0.196477 O\n0.053447 0.955925 0.427547 O\n0.946553 0.955925 0.927547 O\n0.410481 0.804332 0.711683 O\n0.589519 0.804332 0.211683 O\n0.579333 0.473087 0.114214 O\n0.306780 0.788409 0.134583 O\n0.693220 0.211591 0.865417 O\n0.369381 0.955186 0.583387 O\n0.693220 0.788409 0.634583 O\n",
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{
"id": "mp-771275",
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"structure_string": "Li4 V1 Te3 O12\n1.0\n5.215867 0.000000 0.000000\n0.033833 5.630359 0.000000\n0.016221 0.745596 7.716612\nLi V Te O\n4 1 3 12\ndirect\n0.500439 0.918978 0.718925 Li\n0.499465 0.927951 0.208160 Li\n0.996291 0.383718 0.196223 Li\n0.004166 0.416142 0.722504 Li\n0.001763 0.980597 0.977107 V\n0.993306 0.998183 0.495781 Te\n0.507813 0.465944 0.997299 Te\n0.498318 0.492000 0.495746 Te\n0.703822 0.872433 0.940700 O\n0.316530 0.842062 0.446138 O\n0.818946 0.706968 0.584556 O\n0.158584 0.733586 0.071803 O\n0.380678 0.513631 0.744519 O\n0.617780 0.526781 0.249367 O\n0.841988 0.326389 0.956329 O\n0.162456 0.319364 0.446761 O\n0.702552 0.187462 0.587314 O\n0.305578 0.190883 0.072075 O\n0.129815 0.019063 0.750247 O\n0.859711 0.035464 0.267246 O\n",
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{
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{
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{
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"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0133537,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.667000Z",
"spacegroup": 225
},
{
"id": "mp-1206668",
"created_at": "2022-09-04T14:39:25.736977Z",
"structure_string": "Dy1 Ni1 As1\n1.0\n2.030669 -3.517222 0.000000\n2.030669 3.517222 0.000000\n0.000000 0.000000 3.877241\nDy Ni As\n1 1 1\ndirect\n0.666667 0.333333 0.500000 Dy\n0.333333 0.666667 0.000000 Ni\n0.000000 0.000000 0.000000 As\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Dy",
"Ni",
"As"
],
"chemical_system": "As-Dy-Ni",
"density": 8.87805421694964,
"density_atomic": 0.05416634637339408,
"volume": 55.38494288168506,
"volume_molar": 11.117864067268917,
"formula_full": "Dy1 Ni1 As1",
"formula_reduced": "DyNiAs",
"formula_anonymous": "ABC",
"energy": -18.19640187,
"energy_per_atom": -6.06546729,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.19640187,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.19e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.860000Z",
"spacegroup": 187
}
]
}