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{
"id": "mp-774251",
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"structure_string": "Li4 Fe4 P4 O16\n1.0\n0.904827 5.147667 -0.555077\n-2.764782 0.210215 7.381345\n9.190661 0.608083 -0.202476\nLi Fe P O\n4 4 4 16\ndirect\n0.284900 0.014108 0.370092 Li\n0.284930 0.014015 0.870012 Li\n0.714975 0.985930 0.630009 Li\n0.715202 0.985910 0.129916 Li\n0.235013 0.395656 0.174984 Fe\n0.764972 0.604362 0.325008 Fe\n0.235085 0.395870 0.675116 Fe\n0.764904 0.604116 0.824887 Fe\n0.192595 0.739749 0.546826 P\n0.192649 0.739491 0.046844 P\n0.807398 0.260512 0.453146 P\n0.807353 0.260269 0.953187 P\n0.376526 0.618824 0.392387 O\n0.376612 0.618678 0.892284 O\n0.623373 0.381263 0.607703 O\n0.623445 0.381221 0.107633 O\n0.911814 0.377600 0.344938 O\n0.912115 0.377274 0.844892 O\n0.087918 0.622737 0.655116 O\n0.088136 0.622401 0.155037 O\n0.656865 0.087614 0.364427 O\n0.656820 0.087356 0.864460 O\n0.343134 0.912670 0.635553 O\n0.343239 0.912355 0.135574 O\n0.958253 0.793947 0.498552 O\n0.958186 0.793645 0.998673 O\n0.041909 0.206389 0.501298 O\n0.041678 0.206038 0.001444 O\n",
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"formula_full": "Li4 Fe4 P4 O16",
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{
"id": "mp-1221355",
"created_at": "2022-09-04T14:41:51.098839Z",
"structure_string": "Na2 Ge1 Te1 O6\n1.0\n5.600419 -2.591263 0.000000\n5.600419 2.591263 0.000000\n4.401465 0.000000 4.325095\nNa Ge Te O\n2 1 1 6\ndirect\n0.858762 0.858762 0.858762 Na\n0.140776 0.140776 0.140776 Na\n0.662207 0.662207 0.662207 Ge\n0.337241 0.337241 0.337241 Te\n0.688498 0.058858 0.457809 O\n0.457809 0.688498 0.058858 O\n0.058858 0.457809 0.688498 O\n0.315605 0.935471 0.544772 O\n0.544772 0.315605 0.935471 O\n0.935471 0.544772 0.315605 O\n",
"nsites": 10,
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"density_atomic": 0.07966037362161145,
"volume": 125.53292867417649,
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"formula_full": "Na2 Ge1 Te1 O6",
"formula_reduced": "Na2GeTeO6",
"formula_anonymous": "ABC2D6",
"energy": -59.59273568,
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"updated_at": "2021-11-28T01:35:33.324000Z",
"spacegroup": 146
},
{
"id": "mp-1076360",
"created_at": "2022-09-04T14:41:51.100997Z",
"structure_string": "Rb1 Cr1 O3\n1.0\n3.946930 0.000000 0.000000\n0.000000 3.946930 0.000000\n0.000000 0.000000 3.946930\nRb Cr O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 5,
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"formula_full": "Rb1 Cr1 O3",
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"spacegroup": 221
},
{
"id": "mp-676524",
"created_at": "2022-09-04T14:41:51.101930Z",
"structure_string": "Tb7 Cu3 Te12\n1.0\n7.512239 0.000000 0.000000\n-3.675643 6.552572 0.000000\n-1.265880 -2.124840 14.151715\nTb Cu Te\n7 3 12\ndirect\n0.578190 0.582371 0.745377 Tb\n0.332762 0.665586 0.998180 Tb\n0.088327 0.755330 0.252831 Tb\n0.247472 0.909361 0.745367 Tb\n0.748235 0.078253 0.252700 Tb\n0.920276 0.254706 0.745543 Tb\n0.415644 0.418133 0.253118 Tb\n0.860015 0.525063 0.574680 Cu\n0.474230 0.141483 0.427900 Cu\n0.810337 0.811074 0.428426 Cu\n0.292372 0.290195 0.875264 Te\n0.800969 0.459845 0.382228 Te\n0.956129 0.625260 0.874845 Te\n0.709684 0.706931 0.125633 Te\n0.457986 0.791139 0.385109 Te\n0.871233 0.876962 0.618442 Te\n0.626495 0.959909 0.875446 Te\n0.375635 0.044096 0.125476 Te\n0.127262 0.133866 0.384414 Te\n0.535497 0.202620 0.618290 Te\n0.039911 0.374247 0.125115 Te\n0.208404 0.537304 0.616816 Te\n",
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"elements": [
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"chemical_system": "Cu-Tb-Te",
"density": 6.756270199023585,
"density_atomic": 0.031581474942523606,
"volume": 696.6109100363009,
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"formula_full": "Tb7 Cu3 Te12",
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{
"id": "mp-694999",
"created_at": "2022-09-04T14:41:51.107776Z",
"structure_string": "Na6 V4 P4 O20 F2\n1.0\n5.697509 -0.077086 -3.090429\n-1.591379 5.470143 -3.087670\n0.264555 0.353258 13.986121\nNa V P O F\n6 4 4 20 2\ndirect\n0.250559 0.314236 0.498399 Na\n0.248089 0.314344 0.998501 Na\n0.732722 0.259136 0.499773 Na\n0.728106 0.743256 0.502380 Na\n0.687251 0.750945 0.001554 Na\n0.736765 0.263981 0.999965 Na\n0.204948 0.195936 0.698940 V\n0.204081 0.193481 0.198360 V\n0.806507 0.796099 0.801456 V\n0.806266 0.797140 0.300992 V\n0.248351 0.753072 0.750466 P\n0.248801 0.752648 0.250733 P\n0.746550 0.252366 0.749390 P\n0.746648 0.252830 0.249431 P\n0.148373 0.843491 0.839509 O\n0.161016 0.473632 0.662578 O\n0.159445 0.853434 0.661293 O\n0.362487 0.346298 0.856554 O\n0.527555 0.837974 0.837444 O\n0.147158 0.844029 0.339124 O\n0.469603 0.168786 0.660213 O\n0.161754 0.473192 0.163198 O\n0.159423 0.852382 0.161312 O\n0.363308 0.343900 0.355917 O\n0.656832 0.637722 0.643873 O\n0.832196 0.145207 0.836244 O\n0.833552 0.529383 0.839383 O\n0.528345 0.837032 0.337973 O\n0.854552 0.165389 0.662997 O\n0.469987 0.167653 0.159839 O\n0.653609 0.637954 0.143361 O\n0.832449 0.146438 0.336676 O\n0.834508 0.529957 0.339229 O\n0.854152 0.165911 0.162957 O\n0.993087 0.007988 0.500056 F\n0.991964 0.007778 0.999932 F\n",
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"elements": [
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],
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"volume": 446.6655269662699,
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"formula_full": "Na6 V4 P4 O20 F2",
"formula_reduced": "Na3V2P2O10F",
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"energy": -264.6723842,
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},
{
"id": "mp-1147529",
"created_at": "2022-09-04T14:41:51.109907Z",
"structure_string": "Ba4 Cu3 Br1 O6\n1.0\n-3.999136 3.999136 3.999136\n3.999136 -3.999136 3.999136\n3.999136 3.999136 -3.999136\nBa Cu Br O\n4 3 1 6\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Br\n0.250000 0.500000 0.750000 O\n0.750000 0.500000 0.250000 O\n0.500000 0.750000 0.250000 O\n0.500000 0.250000 0.750000 O\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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"elements": [
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],
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"density": 5.944471209606149,
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"volume": 255.8341478292281,
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"formula_full": "Ba4 Cu3 Br1 O6",
"formula_reduced": "Ba4Cu3BrO6",
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"energy": -79.59648678,
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{
"id": "mp-1206878",
"created_at": "2022-09-04T14:41:51.562013Z",
"structure_string": "Tb3 Ga1 C1\n1.0\n4.885899 0.000000 0.000000\n0.000000 4.885899 0.000000\n0.000000 0.000000 4.885899\nTb Ga C\n3 1 1\ndirect\n0.500000 0.000000 0.000000 Tb\n0.000000 0.500000 0.000000 Tb\n0.000000 0.000000 0.500000 Tb\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 C\n",
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{
"id": "mp-1233286",
"created_at": "2022-09-04T14:41:51.093234Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.835905 0.333480 -1.021151\n-1.198528 6.883693 -2.698317\n0.136996 -0.303671 9.549458\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.159851 0.810629 0.037060 Sr\n0.840149 0.189371 0.962940 Sr\n0.500000 0.500000 0.000000 Mg\n0.979443 0.295996 0.571763 Zn\n0.020557 0.704004 0.428237 Zn\n0.610182 0.820987 0.527170 Sn\n0.389818 0.179013 0.472830 Sn\n0.374301 0.402999 0.221812 P\n0.625699 0.597001 0.778188 P\n0.772618 0.936218 0.235015 P\n0.227382 0.063782 0.764985 P\n0.792156 0.570297 0.910807 O\n0.616078 0.416268 0.181030 O\n0.685314 0.788032 0.757530 O\n0.012556 0.160793 0.720486 O\n0.383922 0.583732 0.818970 O\n0.257428 0.882219 0.617865 O\n0.742572 0.117781 0.382135 O\n0.172236 0.000621 0.890300 O\n0.314686 0.211968 0.242470 O\n0.827764 0.999379 0.109700 O\n0.207844 0.429702 0.089193 O\n0.344611 0.577125 0.378833 O\n0.655389 0.422875 0.621167 O\n0.549135 0.791569 0.177317 O\n0.987444 0.839207 0.279514 O\n0.450865 0.208431 0.822683 O\n",
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"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2MgZn2Sn2(PO4)4",
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"energy": -185.50999397,
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{
"id": "mp-759089",
"created_at": "2022-09-04T14:41:51.094458Z",
"structure_string": "Li6 V6 O6 F10\n1.0\n4.350053 -0.002162 -4.253418\n-4.385427 8.498645 -4.285545\n0.040651 4.276268 4.297773\nLi V O F\n6 6 6 10\ndirect\n0.989377 0.002709 0.015491 Li\n0.489325 0.502562 0.015656 Li\n0.420829 0.193631 0.358949 Li\n0.921099 0.693380 0.359433 Li\n0.394095 0.868190 0.756671 Li\n0.893927 0.368163 0.756528 Li\n0.937982 0.686007 0.876955 V\n0.681117 0.932644 0.362048 V\n0.944706 0.192722 0.364342 V\n0.438000 0.186074 0.876588 V\n0.180735 0.432962 0.362147 V\n0.444447 0.692785 0.364026 V\n0.800317 0.066752 0.154966 O\n0.301031 0.566257 0.155415 O\n0.580773 0.808552 0.601771 O\n0.081116 0.308598 0.602707 O\n0.572427 0.808597 0.156354 O\n0.072124 0.308574 0.156350 O\n0.802371 0.067101 0.599283 F\n0.302246 0.567063 0.599462 F\n0.304718 0.070531 0.608413 F\n0.803960 0.570338 0.608276 F\n0.543725 0.312160 0.610849 F\n0.043613 0.812177 0.610815 F\n0.573962 0.303776 0.142874 F\n0.073926 0.804002 0.142845 F\n0.329155 0.061833 0.140265 F\n0.828893 0.561861 0.140518 F\n",
"nsites": 28,
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"formula_full": "Li6 V6 O6 F10",
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"spacegroup": 8
},
{
"id": "mp-1217125",
"created_at": "2022-09-04T14:41:49.739188Z",
"structure_string": "Ti8 Ga2 C6\n1.0\n1.543588 -2.673572 0.000000\n1.543588 2.673572 0.000000\n0.000000 0.000000 23.244618\nTi Ga C\n8 2 6\ndirect\n0.000000 0.000000 0.344749 Ti\n0.000000 0.000000 0.655251 Ti\n0.000000 0.000000 0.844749 Ti\n0.000000 0.000000 0.155251 Ti\n0.333333 0.666667 0.448318 Ti\n0.666667 0.333333 0.551682 Ti\n0.666667 0.333333 0.948318 Ti\n0.333333 0.666667 0.051682 Ti\n0.333333 0.666667 0.250000 Ga\n0.666667 0.333333 0.750000 Ga\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n0.666667 0.333333 0.390612 C\n0.333333 0.666667 0.609388 C\n0.333333 0.666667 0.890612 C\n0.666667 0.333333 0.109388 C\n",
"nsites": 16,
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"volume": 191.85613313630716,
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"formula_full": "Ti8 Ga2 C6",
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"spacegroup": 194
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{
"id": "mp-1193638",
"created_at": "2022-09-04T14:41:51.147210Z",
"structure_string": "Nb8 Fe2 Se16\n1.0\n3.497623 -6.058061 0.000000\n3.497623 6.058061 0.000000\n0.000000 0.000000 12.953474\nNb Fe Se\n8 2 16\ndirect\n0.000000 0.000000 0.250000 Nb\n0.000000 0.000000 0.750000 Nb\n0.505342 0.010684 0.250000 Nb\n0.989316 0.494658 0.250000 Nb\n0.505342 0.494658 0.250000 Nb\n0.494658 0.989316 0.750000 Nb\n0.010684 0.505342 0.750000 Nb\n0.494658 0.505342 0.750000 Nb\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.333333 0.666667 0.881743 Se\n0.666667 0.333333 0.118257 Se\n0.666667 0.333333 0.381743 Se\n0.333333 0.666667 0.618257 Se\n0.168023 0.831977 0.379338 Se\n0.168023 0.336045 0.379338 Se\n0.663955 0.831977 0.379338 Se\n0.831977 0.168023 0.620662 Se\n0.831977 0.663955 0.620662 Se\n0.336045 0.168023 0.620662 Se\n0.831977 0.168023 0.879338 Se\n0.831977 0.663955 0.879338 Se\n0.336045 0.168023 0.879338 Se\n0.168023 0.831977 0.120662 Se\n0.168023 0.336045 0.120662 Se\n0.663955 0.831977 0.120662 Se\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Nb",
"Fe",
"Se"
],
"chemical_system": "Fe-Nb-Se",
"density": 6.407872846507653,
"density_atomic": 0.04736422727464883,
"volume": 548.9374892412993,
"volume_molar": 12.714533956354193,
"formula_full": "Nb8 Fe2 Se16",
"formula_reduced": "Nb4FeSe8",
"formula_anonymous": "AB4C8",
"energy": -181.73022311,
"energy_per_atom": -6.989623965769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.17822311,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.6710081,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.928000Z",
"spacegroup": 194
},
{
"id": "mp-754635",
"created_at": "2022-09-04T14:41:52.079371Z",
"structure_string": "Li4 Mn2 Fe2 P4 O16\n1.0\n4.777549 0.006937 0.000112\n0.015756 10.509087 -0.000270\n0.000144 -0.000159 6.132248\nLi Mn Fe P O\n4 2 2 4 16\ndirect\n0.000011 0.000001 0.999996 Li\n0.000010 0.000000 0.500003 Li\n0.500014 0.499994 0.500010 Li\n0.500010 0.499995 0.999990 Li\n0.475631 0.219073 0.750000 Mn\n0.524305 0.780931 0.250011 Mn\n0.028476 0.718325 0.749990 Fe\n0.971595 0.281701 0.250001 Fe\n0.083743 0.591631 0.250010 P\n0.916237 0.408373 0.749995 P\n0.408732 0.094423 0.250002 P\n0.591289 0.905572 0.749992 P\n0.208906 0.454883 0.250011 O\n0.791071 0.545119 0.749993 O\n0.237877 0.405287 0.750000 O\n0.762110 0.594715 0.250006 O\n0.269419 0.901495 0.750007 O\n0.730597 0.098518 0.249992 O\n0.289695 0.956602 0.249990 O\n0.710335 0.043392 0.750016 O\n0.214829 0.662186 0.047786 O\n0.214794 0.662175 0.452267 O\n0.785188 0.337827 0.547739 O\n0.785164 0.337823 0.952232 O\n0.272906 0.163432 0.048517 O\n0.272926 0.163427 0.451516 O\n0.727048 0.836562 0.548467 O\n0.727085 0.836536 0.951461 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-Mn-O-P",
"density": 3.393592055291864,
"density_atomic": 0.0909429692579108,
"volume": 307.88526291233205,
"volume_molar": 6.621887111384541,
"formula_full": "Li4 Mn2 Fe2 P4 O16",
"formula_reduced": "Li2MnFe(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -215.2849779,
"energy_per_atom": -7.688749210714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.4449779,
"band_gap": 3.7761,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9988867,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.188000Z",
"spacegroup": 11
}
]
}