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{
"id": "mp-756349",
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"structure_string": "Mn3 Cu1 P4 O16\n1.0\n6.009187 0.000000 0.000000\n0.000000 4.904914 0.000000\n0.000000 0.135392 9.828721\nMn Cu P O\n3 1 4 16\ndirect\n0.000000 0.435258 0.785542 Mn\n0.500000 0.558221 0.214063 Mn\n0.500000 0.933899 0.716834 Mn\n0.000000 0.093243 0.289975 Cu\n0.500000 0.079888 0.399352 P\n0.500000 0.412346 0.901506 P\n0.000000 0.579368 0.101045 P\n0.000000 0.923197 0.599294 P\n0.500000 0.145294 0.551775 O\n0.302179 0.232500 0.326676 O\n0.697821 0.232500 0.326676 O\n0.000000 0.233095 0.620114 O\n0.000000 0.264174 0.118050 O\n0.299891 0.271975 0.829218 O\n0.700109 0.271975 0.829218 O\n0.500000 0.341642 0.054203 O\n0.000000 0.645545 0.947011 O\n0.796848 0.715681 0.169943 O\n0.203152 0.715681 0.169943 O\n0.500000 0.724692 0.883278 O\n0.500000 0.771924 0.378374 O\n0.800777 0.774814 0.671260 O\n0.199223 0.774814 0.671260 O\n0.000000 0.868278 0.445389 O\n",
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{
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"structure_string": "Ti3 Nb3 O12\n1.0\n3.398178 4.531083 0.000000\n-3.398178 4.531083 0.000000\n0.000000 3.027894 6.755996\nTi Nb O\n3 3 12\ndirect\n0.327950 0.327950 0.671134 Ti\n0.337329 0.337329 0.158649 Ti\n0.008463 0.008463 0.002176 Ti\n0.664181 0.664181 0.834956 Nb\n0.661786 0.661786 0.328079 Nb\n0.997919 0.997919 0.505485 Nb\n0.627726 0.042065 0.664753 O\n0.972603 0.367397 0.330195 O\n0.566247 0.566247 0.630630 O\n0.232291 0.232291 0.964446 O\n0.900063 0.900063 0.298267 O\n0.100800 0.100800 0.706903 O\n0.772456 0.772456 0.029507 O\n0.430329 0.430329 0.369403 O\n0.367397 0.972603 0.330195 O\n0.042065 0.627726 0.664753 O\n0.696017 0.294378 0.005234 O\n0.294378 0.696017 0.005234 O\n",
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"elements": [
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"formula_full": "Ti3 Nb3 O12",
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"formula_anonymous": "ABC4",
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{
"id": "mp-756351",
"created_at": "2022-09-04T14:45:07.561253Z",
"structure_string": "Li3 Mn4 Ni1 O8\n1.0\n3.036089 5.153720 0.000000\n-3.036089 5.153720 0.000000\n0.000000 3.558450 4.926024\nLi Mn Ni O\n3 4 1 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Ni\n0.250571 0.250571 0.208784 O\n0.760942 0.264459 0.233004 O\n0.264459 0.760942 0.233004 O\n0.746039 0.746039 0.275515 O\n0.253961 0.253961 0.724485 O\n0.735541 0.239058 0.766996 O\n0.239058 0.735541 0.766996 O\n0.749429 0.749429 0.791216 O\n",
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"elements": [
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{
"id": "mp-756352",
"created_at": "2022-09-04T14:43:16.844375Z",
"structure_string": "Li3 Cr1 Ni4 O8\n1.0\n2.939118 5.085196 0.000000\n-2.939118 5.085196 0.000000\n0.000000 3.427260 4.804733\nLi Cr Ni O\n3 1 4 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.269049 0.269049 0.240424 O\n0.261517 0.737644 0.762294 O\n0.737644 0.261517 0.762294 O\n0.750223 0.750223 0.276898 O\n0.249777 0.249777 0.723102 O\n0.262356 0.738483 0.237706 O\n0.738483 0.262356 0.237706 O\n0.730951 0.730951 0.759576 O\n",
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"formula_full": "Li3 Cr1 Ni4 O8",
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"spacegroup": 12
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{
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"created_at": "2022-09-04T14:46:04.600684Z",
"structure_string": "Li1 Fe3 O2 F6\n1.0\n-5.273754 0.000000 0.000000\n1.091979 5.244231 0.000000\n-0.199313 -1.956011 -5.721163\nLi Fe O F\n1 3 2 6\ndirect\n0.009582 0.979099 0.994543 Li\n0.260450 0.493046 0.878497 Fe\n0.743234 0.483031 0.127294 Fe\n0.246939 0.538614 0.375698 Fe\n0.374412 0.305188 0.076455 O\n0.103097 0.702005 0.165029 O\n0.901128 0.245350 0.847015 F\n0.896010 0.280395 0.296300 F\n0.327668 0.303266 0.554863 F\n0.636502 0.702373 0.942276 F\n0.155195 0.733655 0.706605 F\n0.613623 0.722439 0.417130 F\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:43:15.180518Z",
"structure_string": "Sr2 Sc4 O8\n1.0\n1.605072 -5.270428 0.000000\n1.605072 5.270428 0.000000\n0.000000 0.000000 10.685600\nSr Sc O\n2 4 8\ndirect\n0.890066 0.109934 0.250000 Sr\n0.109934 0.890066 0.750000 Sr\n0.635548 0.364452 0.429438 Sc\n0.364452 0.635548 0.570562 Sc\n0.635548 0.364452 0.070562 Sc\n0.364452 0.635548 0.929438 Sc\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.737079 0.262921 0.604757 O\n0.564920 0.435080 0.250000 O\n0.435080 0.564920 0.750000 O\n0.262921 0.737079 0.395243 O\n0.737079 0.262921 0.895243 O\n0.262921 0.737079 0.104757 O\n",
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"density": 4.436901901698158,
"density_atomic": 0.07743881946118585,
"volume": 180.78787999883093,
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"formula_full": "Sr2 Sc4 O8",
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},
{
"id": "mp-756355",
"created_at": "2022-09-04T14:39:44.913580Z",
"structure_string": "Li3 V4 Cu1 O12\n1.0\n4.561573 5.130541 0.000000\n-4.561573 5.130541 0.000000\n0.000000 2.152197 5.457356\nLi V Cu O\n3 4 1 12\ndirect\n0.904932 0.095068 0.000000 Li\n0.756684 0.243316 0.500000 Li\n0.243335 0.756665 0.000000 Li\n0.799482 0.610322 0.019815 V\n0.610926 0.799367 0.518790 V\n0.389678 0.200518 0.980185 V\n0.200633 0.389074 0.481210 V\n0.092333 0.907667 0.500000 Cu\n0.984212 0.783683 0.900729 O\n0.901228 0.373532 0.076354 O\n0.786522 0.981536 0.409277 O\n0.640128 0.642162 0.810359 O\n0.626468 0.098772 0.923646 O\n0.639857 0.639193 0.310688 O\n0.357838 0.359872 0.189641 O\n0.371398 0.901238 0.577915 O\n0.360807 0.360143 0.689312 O\n0.216317 0.015788 0.099271 O\n0.098762 0.628602 0.422085 O\n0.018464 0.213478 0.590723 O\n",
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{
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"created_at": "2022-09-04T14:42:13.845478Z",
"structure_string": "Cr3 Cu1 P4 O16\n1.0\n5.806100 0.000000 0.000000\n0.000000 4.786745 0.000000\n0.000000 0.156066 9.902872\nCr Cu P O\n3 1 4 16\ndirect\n0.000000 0.471670 0.771734 Cr\n0.500000 0.533402 0.224236 Cr\n0.500000 0.968889 0.730047 Cr\n0.000000 0.073324 0.282339 Cu\n0.500000 0.090363 0.404540 P\n0.500000 0.406949 0.907604 P\n0.000000 0.574209 0.094528 P\n0.000000 0.920817 0.594018 P\n0.500000 0.161743 0.553486 O\n0.299244 0.252003 0.327716 O\n0.700756 0.252003 0.327716 O\n0.000000 0.234795 0.613683 O\n0.000000 0.255450 0.109675 O\n0.294710 0.261464 0.828470 O\n0.705290 0.261464 0.828470 O\n0.500000 0.318400 0.055263 O\n0.000000 0.661991 0.945876 O\n0.788839 0.708807 0.168316 O\n0.211161 0.708807 0.168316 O\n0.500000 0.722900 0.890042 O\n0.500000 0.778268 0.382224 O\n0.795461 0.766900 0.672874 O\n0.204539 0.766900 0.672874 O\n0.000000 0.848480 0.445955 O\n",
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{
"id": "mp-756358",
"created_at": "2022-09-04T14:48:08.911844Z",
"structure_string": "Li2 Fe4 O4 F6\n1.0\n-5.114985 0.000000 0.000000\n2.533032 5.369167 0.000000\n-0.047932 -2.530270 -6.640422\nLi Fe O F\n2 4 4 6\ndirect\n0.116299 0.563290 0.015860 Li\n0.065019 0.465146 0.526017 Li\n0.675056 0.893660 0.871038 Fe\n0.705251 0.883462 0.367668 Fe\n0.279798 0.106847 0.623978 Fe\n0.325003 0.123985 0.129478 Fe\n0.863820 0.905073 0.633042 O\n0.507286 0.891153 0.130525 O\n0.454237 0.090504 0.859885 O\n0.117977 0.114075 0.366834 O\n0.635496 0.501652 0.243722 F\n0.294303 0.750910 0.451424 F\n0.937909 0.754965 0.962344 F\n0.041948 0.246642 0.040400 F\n0.677725 0.243117 0.531413 F\n0.325826 0.500257 0.751013 F\n",
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{
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"created_at": "2022-09-04T14:39:27.618921Z",
"structure_string": "Na6 Co2 Si2 B2 O14\n1.0\n6.333234 0.000000 0.000000\n0.000000 5.199413 0.000000\n0.000000 0.348014 8.965022\nNa Co Si B O\n6 2 2 2 14\ndirect\n0.750000 0.236940 0.917656 Na\n0.991580 0.748134 0.737520 Na\n0.508420 0.748134 0.737520 Na\n0.491580 0.251866 0.262480 Na\n0.008420 0.251866 0.262480 Na\n0.250000 0.763060 0.082344 Na\n0.250000 0.213262 0.668464 Co\n0.750000 0.786738 0.331536 Co\n0.750000 0.286135 0.568715 Si\n0.250000 0.713865 0.431285 Si\n0.250000 0.267752 0.930976 B\n0.750000 0.732248 0.069024 B\n0.750000 0.701149 0.922067 O\n0.250000 0.032513 0.861616 O\n0.250000 0.464699 0.820315 O\n0.949907 0.220381 0.684095 O\n0.550093 0.220381 0.684095 O\n0.750000 0.596004 0.522519 O\n0.250000 0.888280 0.576906 O\n0.750000 0.111720 0.423094 O\n0.250000 0.403996 0.477481 O\n0.449907 0.779619 0.315905 O\n0.050093 0.779619 0.315905 O\n0.750000 0.535301 0.179685 O\n0.750000 0.967487 0.138384 O\n0.250000 0.298851 0.077933 O\n",
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{
"id": "mp-756361",
"created_at": "2022-09-04T14:47:19.278414Z",
"structure_string": "Zr4 Se4 O4\n1.0\n5.887382 0.000000 0.000000\n0.000000 5.887382 0.000000\n0.000000 0.000000 5.887382\nZr Se O\n4 4 4\ndirect\n0.077999 0.077999 0.077999 Zr\n0.422001 0.922001 0.577999 Zr\n0.577999 0.422001 0.922001 Zr\n0.922001 0.577999 0.422001 Zr\n0.159000 0.659000 0.841000 Se\n0.341000 0.341000 0.341000 Se\n0.659000 0.841000 0.159000 Se\n0.841000 0.159000 0.659000 Se\n0.151187 0.848813 0.348813 O\n0.348813 0.151187 0.848813 O\n0.651187 0.651187 0.651187 O\n0.848813 0.348813 0.151187 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Se",
"O"
],
"chemical_system": "O-Se-Zr",
"density": 6.060150344336365,
"density_atomic": 0.05880504665770629,
"volume": 204.06411833749345,
"volume_molar": 10.240857039114024,
"formula_full": "Zr4 Se4 O4",
"formula_reduced": "ZrSeO",
"formula_anonymous": "ABC",
"energy": -100.28445149,
"energy_per_atom": -8.357037624166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.64845149,
"band_gap": 1.9571,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020598,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.800000Z",
"spacegroup": 198
},
{
"id": "mp-756362",
"created_at": "2022-09-04T14:42:45.518358Z",
"structure_string": "Li4 Cr4 O8\n1.0\n2.953356 5.129190 0.009768\n-2.953364 1.718934 4.832575\n5.918675 -0.006907 0.009769\nLi Cr O\n4 4 8\ndirect\n0.499953 0.499955 0.500041 Li\n0.999902 0.500043 0.000081 Li\n0.500022 0.999951 0.499972 Li\n0.499986 0.500027 0.000083 Li\n0.500034 0.000022 0.999975 Cr\n0.000054 0.000313 0.500326 Cr\n0.000475 0.999681 0.999630 Cr\n0.999687 0.500004 0.499818 Cr\n0.243255 0.241141 0.484444 O\n0.772287 0.243258 0.484391 O\n0.243310 0.772267 0.015682 O\n0.758918 0.756693 0.984334 O\n0.241098 0.243341 0.015517 O\n0.756689 0.227698 0.984485 O\n0.227721 0.756639 0.515581 O\n0.756610 0.758966 0.515642 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 4.111590520886858,
"density_atomic": 0.10891441937812944,
"volume": 146.90433178045183,
"volume_molar": 5.52924102647264,
"formula_full": "Li4 Cr4 O8",
"formula_reduced": "LiCrO2",
"formula_anonymous": "ABC2",
"energy": -124.34462839,
"energy_per_atom": -7.771539274375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.85262839,
"band_gap": 2.7471000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.014000Z",
"spacegroup": 227
}
]
}