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{
"id": "mp-1099110",
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{
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{
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"structure_string": "Ba1 Cd2 P2\n1.0\n2.231001 -3.864207 0.000000\n2.231001 3.864207 0.000000\n0.000000 0.000000 7.633084\nBa Cd P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.369122 Cd\n0.333333 0.666667 0.630878 Cd\n0.666667 0.333333 0.733469 P\n0.333333 0.666667 0.266531 P\n",
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{
"id": "mp-554081",
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"structure_string": "Ca8 P4 Cl4 O16\n1.0\n6.252665 0.000000 0.000000\n0.000000 7.051990 0.000000\n0.000000 0.000000 10.911562\nCa P Cl O\n8 4 4 16\ndirect\n0.366632 0.750000 0.500000 Ca\n0.129594 0.028230 0.750000 Ca\n0.633368 0.250000 0.500000 Ca\n0.129594 0.471770 0.250000 Ca\n0.633368 0.250000 0.000000 Ca\n0.870406 0.528230 0.750000 Ca\n0.366632 0.750000 0.000000 Ca\n0.870406 0.971770 0.250000 Ca\n0.862447 0.750000 0.000000 P\n0.137553 0.250000 0.500000 P\n0.137553 0.250000 0.000000 P\n0.862447 0.750000 0.500000 P\n0.519073 0.217124 0.250000 Cl\n0.519073 0.282876 0.750000 Cl\n0.480927 0.717124 0.250000 Cl\n0.480927 0.782876 0.750000 Cl\n0.989997 0.228124 0.114915 O\n0.284164 0.423639 0.476668 O\n0.010003 0.728124 0.385085 O\n0.715836 0.923639 0.476668 O\n0.010003 0.771876 0.614915 O\n0.715836 0.576361 0.523332 O\n0.989997 0.228124 0.385085 O\n0.989997 0.271876 0.885085 O\n0.715836 0.923639 0.023332 O\n0.989997 0.271876 0.614915 O\n0.715836 0.576361 0.976668 O\n0.284164 0.423639 0.023332 O\n0.010003 0.728124 0.114915 O\n0.010003 0.771876 0.885085 O\n0.284164 0.076361 0.523332 O\n0.284164 0.076361 0.976668 O\n",
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"formula_full": "Ca8 P4 Cl4 O16",
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{
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"created_at": "2022-09-04T14:39:29.549581Z",
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"spacegroup": 72
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{
"id": "mp-1197779",
"created_at": "2022-09-04T14:39:30.064297Z",
"structure_string": "Cu3 P8 N2 O24\n1.0\n7.339321 0.000000 0.000000\n1.594252 7.932993 0.000000\n3.496981 2.904776 8.758207\nCu P N O\n3 8 2 24\ndirect\n0.000000 0.500000 0.000000 Cu\n0.628006 0.051207 0.596709 Cu\n0.371994 0.948793 0.403291 Cu\n0.625143 0.381660 0.293028 P\n0.374857 0.618340 0.706972 P\n0.269408 0.342816 0.235369 P\n0.730592 0.657184 0.764631 P\n0.053271 0.204460 0.561180 P\n0.946729 0.795540 0.438820 P\n0.260779 0.267211 0.757880 P\n0.739221 0.732789 0.242120 P\n0.721165 0.147794 0.951713 N\n0.278835 0.852206 0.048287 N\n0.451382 0.441803 0.217130 O\n0.548618 0.558197 0.782870 O\n0.113921 0.354306 0.394141 O\n0.886079 0.645694 0.605859 O\n0.127581 0.288971 0.654506 O\n0.872419 0.711029 0.345494 O\n0.373745 0.447065 0.662696 O\n0.626255 0.552935 0.337304 O\n0.817788 0.342505 0.183497 O\n0.182212 0.657495 0.816503 O\n0.543719 0.233605 0.439872 O\n0.456281 0.766395 0.560128 O\n0.196567 0.456353 0.105459 O\n0.803433 0.543647 0.894541 O\n0.327623 0.149781 0.242987 O\n0.672377 0.850219 0.757013 O\n0.169460 0.027364 0.555034 O\n0.830540 0.972636 0.444966 O\n0.837522 0.206219 0.620642 O\n0.162478 0.793781 0.379358 O\n0.139530 0.268045 0.915686 O\n0.860470 0.731955 0.084314 O\n0.410980 0.108306 0.753757 O\n0.589020 0.891694 0.246243 O\n",
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"formula_full": "Cu3 P8 N2 O24",
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{
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"structure_string": "Ba2 Ir1 O4\n1.0\n-2.031498 2.031498 6.745486\n2.031498 -2.031498 6.745486\n2.031498 2.031498 -6.745486\nBa Ir O\n2 1 4\ndirect\n0.354761 0.354761 0.000000 Ba\n0.645239 0.645239 0.000000 Ba\n0.000000 0.000000 0.000000 Ir\n0.500000 0.000000 0.500000 O\n0.154727 0.154727 0.000000 O\n0.845273 0.845273 0.000000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Sr8 Fe3 N8\n1.0\n2.678997 9.422972 0.000000\n-2.678997 9.422972 0.000000\n0.000000 2.055045 7.203667\nSr Fe N\n8 3 8\ndirect\n0.030764 0.030764 0.736103 Sr\n0.800304 0.800304 0.807013 Sr\n0.405037 0.405037 0.963816 Sr\n0.667204 0.667204 0.532046 Sr\n0.332796 0.332796 0.467954 Sr\n0.594963 0.594963 0.036184 Sr\n0.969236 0.969236 0.263897 Sr\n0.199696 0.199696 0.192987 Sr\n0.811635 0.811635 0.206775 Fe\n0.500000 0.500000 0.500000 Fe\n0.188365 0.188365 0.793225 Fe\n0.276472 0.276472 0.828826 N\n0.473474 0.473474 0.280558 N\n0.526526 0.526526 0.719442 N\n0.108686 0.108686 0.983270 N\n0.891314 0.891314 0.016730 N\n0.723528 0.723528 0.171174 N\n0.821477 0.821477 0.430600 N\n0.178523 0.178523 0.569400 N\n",
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{
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{
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"structure_string": "Cs2 Tl1 Si1 H6\n1.0\n0.000000 4.489427 4.489427\n4.489427 0.000000 4.489427\n4.489427 4.489427 0.000000\nCs Tl Si H\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Si\n0.315191 0.684809 0.684809 H\n0.315191 0.684809 0.315191 H\n0.684809 0.315191 0.684809 H\n0.684809 0.684809 0.315191 H\n0.315191 0.315191 0.684809 H\n0.684809 0.315191 0.315191 H\n",
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{
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"structure_string": "Li4 Fe4 Si4 O16\n1.0\n4.804525 0.000000 0.000000\n0.000000 5.877487 0.000000\n0.000000 0.000000 10.200291\nLi Fe Si O\n4 4 4 16\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.993382 0.250000 0.226889 Fe\n0.506618 0.250000 0.726889 Fe\n0.493382 0.750000 0.273111 Fe\n0.006618 0.750000 0.773111 Fe\n0.940857 0.750000 0.093334 Si\n0.559143 0.750000 0.593334 Si\n0.440857 0.250000 0.406666 Si\n0.059143 0.250000 0.906666 Si\n0.313687 0.250000 0.555887 O\n0.777896 0.250000 0.397730 O\n0.716437 0.964895 0.671079 O\n0.716437 0.535105 0.671079 O\n0.783563 0.964895 0.171079 O\n0.783563 0.535105 0.171079 O\n0.722104 0.250000 0.897730 O\n0.186313 0.250000 0.055887 O\n0.813687 0.750000 0.944113 O\n0.277896 0.750000 0.102270 O\n0.283563 0.464895 0.328921 O\n0.283563 0.035105 0.328921 O\n0.216437 0.464895 0.828921 O\n0.216437 0.035105 0.828921 O\n0.222104 0.750000 0.602270 O\n0.686313 0.750000 0.444113 O\n",
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"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.571241064864376,
"density_atomic": 0.09720829701700616,
"volume": 288.0412563456546,
"volume_molar": 6.195089251431339,
"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -213.14659663,
"energy_per_atom": -7.612378451071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.13059663,
"band_gap": 1.9093,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0003109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.034000Z",
"spacegroup": 62
},
{
"id": "mp-759999",
"created_at": "2022-09-04T14:39:28.855114Z",
"structure_string": "Mn12 O14 F10\n1.0\n4.608287 0.000000 0.000000\n0.111156 5.637582 0.000000\n0.115485 0.063069 15.301754\nMn O F\n12 14 10\ndirect\n0.026959 0.167272 0.412820 Mn\n0.996925 0.845161 0.241539 Mn\n0.006283 0.155884 0.074562 Mn\n0.016248 0.165510 0.748665 Mn\n0.039347 0.851357 0.582647 Mn\n0.048473 0.844499 0.911713 Mn\n0.485251 0.348142 0.589782 Mn\n0.485386 0.355184 0.924231 Mn\n0.507814 0.346228 0.257787 Mn\n0.500433 0.651624 0.086538 Mn\n0.494185 0.644141 0.422083 Mn\n0.485720 0.630302 0.750515 Mn\n0.218628 0.109682 0.301762 O\n0.221288 0.114130 0.638183 O\n0.234522 0.117206 0.967880 O\n0.217353 0.886995 0.132280 O\n0.231510 0.892567 0.471176 O\n0.238398 0.881864 0.802756 O\n0.283233 0.398728 0.482307 O\n0.277052 0.609025 0.644742 O\n0.279095 0.395569 0.813294 O\n0.276417 0.611191 0.976946 O\n0.720046 0.381601 0.026963 O\n0.714134 0.616233 0.196076 O\n0.726876 0.385945 0.364084 O\n0.718660 0.379669 0.694865 O\n0.255367 0.380055 0.151692 F\n0.236840 0.610415 0.312088 F\n0.760347 0.620456 0.534669 F\n0.740304 0.620119 0.857586 F\n0.751003 0.115700 0.179897 F\n0.760235 0.122824 0.526524 F\n0.749144 0.877177 0.357331 F\n0.774001 0.873145 0.011687 F\n0.764500 0.123379 0.860009 F\n0.758026 0.871022 0.692321 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.483004492709593,
"density_atomic": 0.09055843205909903,
"volume": 397.53338459422713,
"volume_molar": 6.650005552293475,
"formula_full": "Mn12 O14 F10",
"formula_reduced": "Mn6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -277.77766063,
"energy_per_atom": -7.7160461286111115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.52366063,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.00086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.714000Z",
"spacegroup": 1
}
]
}