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{
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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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"elements": [
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"density_atomic": 0.08131894431480516,
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"formula_full": "Rb1 Cr1 O3",
"formula_reduced": "RbCrO3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:35:28.886000Z",
"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",
"nsites": 22,
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"elements": [
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],
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"density": 6.756270199023585,
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"volume": 696.6109100363009,
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"formula_full": "Tb7 Cu3 Te12",
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"updated_at": "2021-11-28T01:35:26.318000Z",
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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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"density": 3.061785843428595,
"density_atomic": 0.08059722057466627,
"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",
"nsites": 14,
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"elements": [
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],
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"density": 5.944471209606149,
"density_atomic": 0.054722952814513025,
"volume": 255.8341478292281,
"volume_molar": 11.004780353159,
"formula_full": "Ba4 Cu3 Br1 O6",
"formula_reduced": "Ba4Cu3BrO6",
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"energy": -79.59648678,
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"spacegroup": 229
},
{
"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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],
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"volume": 383.1292367860464,
"volume_molar": 8.545400715544227,
"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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"elements": [
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"formula_full": "Li6 V6 O6 F10",
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"updated_at": "2021-11-28T01:35:27.861000Z",
"spacegroup": 8
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{
"id": "mp-4172",
"created_at": "2022-09-04T14:41:51.116786Z",
"structure_string": "Na20 Ge4 P12\n1.0\n7.401487 0.000000 0.000000\n0.000000 8.104475 0.000000\n0.000000 8.053191 13.209758\nNa Ge P\n20 4 12\ndirect\n0.851165 0.167063 0.758083 Na\n0.162842 0.158965 0.918596 Na\n0.662842 0.841035 0.581404 Na\n0.837158 0.841035 0.081404 Na\n0.506650 0.563713 0.257871 Na\n0.006650 0.436287 0.242129 Na\n0.493350 0.436287 0.742129 Na\n0.993350 0.563713 0.757871 Na\n0.981315 0.914037 0.413075 Na\n0.481315 0.085963 0.086925 Na\n0.018685 0.085963 0.586925 Na\n0.518685 0.914037 0.913075 Na\n0.533760 0.248241 0.584255 Na\n0.033760 0.751759 0.915745 Na\n0.466240 0.751759 0.415745 Na\n0.351165 0.832937 0.741917 Na\n0.148835 0.832937 0.241917 Na\n0.648835 0.167063 0.258083 Na\n0.966240 0.248241 0.084255 Na\n0.337158 0.158965 0.418596 Na\n0.642368 0.514855 0.913818 Ge\n0.142368 0.485145 0.586182 Ge\n0.357632 0.485145 0.086182 Ge\n0.857632 0.514855 0.413818 Ge\n0.762603 0.237782 0.919072 P\n0.763789 0.812270 0.273441 P\n0.263789 0.187730 0.226559 P\n0.236211 0.187730 0.726559 P\n0.186391 0.478107 0.433392 P\n0.686391 0.521893 0.066608 P\n0.813609 0.521893 0.566608 P\n0.313609 0.478107 0.933392 P\n0.736211 0.812270 0.773441 P\n0.237397 0.762218 0.080928 P\n0.262603 0.762218 0.580928 P\n0.737397 0.237782 0.419072 P\n",
"nsites": 36,
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"elements": [
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},
{
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{
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"structure_string": "Mn8 Cr12 O48\n1.0\n9.050729 0.000000 0.000000\n0.000000 9.190829 0.000000\n0.000000 0.000000 12.365007\nMn Cr O\n8 12 48\ndirect\n0.248467 0.969224 0.119429 Mn\n0.751533 0.469224 0.119429 Mn\n0.748467 0.969224 0.380571 Mn\n0.251533 0.469224 0.380571 Mn\n0.251533 0.030776 0.619429 Mn\n0.748467 0.530776 0.619429 Mn\n0.248467 0.530776 0.880571 Mn\n0.751533 0.030776 0.880571 Mn\n0.472942 0.250000 0.000000 Cr\n0.527058 0.750000 0.000000 Cr\n0.098300 0.601418 0.146352 Cr\n0.901700 0.101418 0.146352 Cr\n0.401700 0.101418 0.353648 Cr\n0.598300 0.601418 0.353648 Cr\n0.027058 0.750000 0.500000 Cr\n0.972942 0.250000 0.500000 Cr\n0.401700 0.398582 0.646352 Cr\n0.598300 0.898582 0.646352 Cr\n0.098300 0.898582 0.853648 Cr\n0.901700 0.398582 0.853648 Cr\n0.148573 0.559683 0.020440 O\n0.851427 0.059683 0.020440 O\n0.578184 0.367323 0.070340 O\n0.421816 0.867323 0.070340 O\n0.365988 0.161417 0.084795 O\n0.634012 0.661417 0.084795 O\n0.087190 0.093287 0.161464 O\n0.912810 0.593287 0.161464 O\n0.149627 0.767646 0.174879 O\n0.850373 0.267646 0.174879 O\n0.823557 0.981610 0.230203 O\n0.176443 0.481610 0.230203 O\n0.323557 0.981610 0.269797 O\n0.676443 0.481610 0.269797 O\n0.649627 0.767646 0.325121 O\n0.350373 0.267646 0.325121 O\n0.412810 0.593287 0.338536 O\n0.587190 0.093287 0.338536 O\n0.134012 0.661417 0.415205 O\n0.865988 0.161417 0.415205 O\n0.078184 0.367323 0.429660 O\n0.921816 0.867323 0.429660 O\n0.648573 0.559683 0.479560 O\n0.351427 0.059683 0.479560 O\n0.351427 0.440317 0.520440 O\n0.648573 0.940317 0.520440 O\n0.078184 0.132677 0.570340 O\n0.921816 0.632677 0.570340 O\n0.134012 0.838583 0.584795 O\n0.865988 0.338583 0.584795 O\n0.412810 0.906713 0.661464 O\n0.587190 0.406713 0.661464 O\n0.350373 0.232354 0.674879 O\n0.649627 0.732354 0.674879 O\n0.323557 0.518390 0.730203 O\n0.676443 0.018390 0.730203 O\n0.176443 0.018390 0.769797 O\n0.823557 0.518390 0.769797 O\n0.149627 0.732354 0.825121 O\n0.850373 0.232354 0.825121 O\n0.087190 0.406713 0.838536 O\n0.912810 0.906713 0.838536 O\n0.365988 0.338583 0.915205 O\n0.634012 0.838583 0.915205 O\n0.421816 0.632677 0.929660 O\n0.578184 0.132677 0.929660 O\n0.148573 0.940317 0.979560 O\n0.851427 0.440317 0.979560 O\n",
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}
]
}