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{
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{
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"formula_full": "Mg14 Ti1 Cr1 O16",
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},
{
"id": "mp-856977",
"created_at": "2022-09-04T14:44:52.988728Z",
"structure_string": "Li3 Fe4 O3 F5\n1.0\n6.001988 0.000000 0.000000\n-2.934814 5.371376 0.000000\n-0.029807 -3.498667 5.024435\nLi Fe O F\n3 4 3 5\ndirect\n0.008408 0.512020 0.995525 Li\n0.502626 0.004726 0.500105 Li\n0.003556 0.997171 0.506102 Li\n0.482598 0.533421 0.985724 Fe\n0.001255 0.000690 0.999883 Fe\n0.489984 0.481924 0.509094 Fe\n0.021627 0.459919 0.522553 Fe\n0.230638 0.994328 0.230555 O\n0.229536 0.993537 0.734239 O\n0.768302 0.005900 0.768116 O\n0.248585 0.553046 0.720994 F\n0.248645 0.459998 0.271628 F\n0.769317 0.007938 0.263649 F\n0.745517 0.544780 0.718782 F\n0.749409 0.450603 0.273053 F\n",
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"formula_full": "Li3 Fe4 O3 F5",
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{
"id": "mp-1217160",
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"structure_string": "Ti2 Co1 Ni1 Sn2\n1.0\n-3.067188 -3.067188 0.000000\n0.000000 3.067188 -3.067188\n3.066504 -3.066504 -6.133692\nTi Co Ni Sn\n2 1 1 2\ndirect\n0.874893 0.749785 0.375322 Ti\n0.375304 0.750607 0.874089 Ti\n0.999666 0.999333 0.001001 Co\n0.500224 0.000448 0.499328 Ni\n0.251343 0.502687 0.245970 Sn\n0.748570 0.497140 0.754291 Sn\n",
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"volume": 115.40072491016063,
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"formula_full": "Ti2 Co1 Ni1 Sn2",
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{
"id": "mp-1096730",
"created_at": "2022-09-04T14:44:42.428668Z",
"structure_string": "Ti2 Nb1 Sn1\n1.0\n-4.883271 5.849626 7.831330\n4.883271 -5.849626 7.831330\n4.883271 5.849626 -7.831330\nTi Nb Sn\n2 1 1\ndirect\n0.000000 0.226720 0.226720 Ti\n0.000000 0.773280 0.773280 Ti\n0.000000 0.000000 0.000000 Nb\n0.000000 0.500000 0.500000 Sn\n",
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"density": 0.5703591449548521,
"density_atomic": 0.004470185533342566,
"volume": 894.817445532068,
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"formula_full": "Ti2 Nb1 Sn1",
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"formula_anonymous": "ABC2",
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"spacegroup": 71
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{
"id": "mp-1225535",
"created_at": "2022-09-04T14:45:01.120823Z",
"structure_string": "Dy18 Mn1 Fe2 Bi6\n1.0\n0.000000 0.000000 -4.210281\n-4.163310 -7.211065 0.000000\n-20.918094 7.269691 0.000000\nDy Mn Fe Bi\n18 1 2 6\ndirect\n0.000000 0.234120 0.000000 Dy\n0.000000 0.565170 0.333439 Dy\n0.000000 0.898609 0.666561 Dy\n0.000000 0.256200 0.255980 Dy\n0.000000 0.589857 0.589345 Dy\n0.000000 0.921539 0.921769 Dy\n0.000000 0.843307 0.078231 Dy\n0.000000 0.179203 0.410655 Dy\n0.000000 0.512180 0.744020 Dy\n0.500000 0.602587 0.000000 Dy\n0.500000 0.935742 0.333353 Dy\n0.500000 0.269096 0.666647 Dy\n0.500000 0.132404 0.132565 Dy\n0.500000 0.465891 0.466207 Dy\n0.500000 0.799439 0.799590 Dy\n0.500000 0.599029 0.200410 Dy\n0.500000 0.932097 0.533793 Dy\n0.500000 0.264970 0.867435 Dy\n0.500000 0.999902 0.000000 Mn\n0.500000 0.332617 0.333240 Fe\n0.500000 0.665858 0.666760 Fe\n0.000000 0.889225 0.222355 Bi\n0.000000 0.222275 0.555383 Bi\n0.000000 0.555374 0.888399 Bi\n0.000000 0.443773 0.111601 Bi\n0.000000 0.777657 0.444617 Bi\n0.000000 0.111582 0.777645 Bi\n",
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"formula_full": "Dy18 Mn1 Fe2 Bi6",
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{
"id": "mp-1105243",
"created_at": "2022-09-04T14:44:53.031146Z",
"structure_string": "Mn6 Re2 O12\n1.0\n5.358758 0.024229 -0.002250\n0.024651 5.453548 -0.016850\n0.003903 -0.024216 7.830883\nMn Re O\n6 2 12\ndirect\n0.499908 0.999973 0.500010 Mn\n0.999982 0.954584 0.755710 Mn\n0.999924 0.045413 0.244290 Mn\n0.000184 0.500005 0.999984 Mn\n0.495423 0.551053 0.259549 Mn\n0.504739 0.448920 0.740441 Mn\n0.999994 0.499990 0.499989 Re\n0.500011 0.999985 0.000041 Re\n0.158817 0.798556 0.425108 O\n0.655184 0.700072 0.925459 O\n0.841043 0.201433 0.574918 O\n0.344851 0.299937 0.074529 O\n0.308288 0.328789 0.443804 O\n0.807840 0.170579 0.943573 O\n0.691619 0.671203 0.556150 O\n0.192236 0.829564 0.056451 O\n0.621071 0.928407 0.233324 O\n0.121882 0.572978 0.733483 O\n0.378857 0.071560 0.766676 O\n0.878148 0.426999 0.266509 O\n",
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"formula_full": "Mn6 Re2 O12",
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{
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"structure_string": "Eu8 Zn4 Ge12\n1.0\n4.229071 -7.312278 0.000000\n4.229071 7.312278 0.000000\n0.000000 0.000000 9.034029\nEu Zn Ge\n8 4 12\ndirect\n0.501014 0.498986 0.742491 Eu\n0.498986 0.501014 0.257509 Eu\n0.998986 0.001014 0.242491 Eu\n0.001014 0.998986 0.757509 Eu\n0.498312 0.001688 0.750000 Eu\n0.001688 0.498312 0.250000 Eu\n0.501688 0.998312 0.250000 Eu\n0.998312 0.501688 0.750000 Eu\n0.833364 0.166636 0.532151 Zn\n0.166636 0.833364 0.467849 Zn\n0.666636 0.333364 0.032151 Zn\n0.333364 0.666636 0.967849 Zn\n0.668703 0.331297 0.466646 Ge\n0.331297 0.668703 0.533354 Ge\n0.831297 0.168703 0.966646 Ge\n0.168703 0.831297 0.033354 Ge\n0.330289 0.161239 0.525987 Ge\n0.161239 0.330289 0.474013 Ge\n0.661239 0.830289 0.025987 Ge\n0.830289 0.661239 0.974013 Ge\n0.669711 0.838761 0.474013 Ge\n0.838761 0.669711 0.525987 Ge\n0.338761 0.169711 0.974013 Ge\n0.169711 0.338761 0.025987 Ge\n",
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{
"id": "mp-753916",
"created_at": "2022-09-04T14:44:31.332506Z",
"structure_string": "V6 Fe2 O16\n1.0\n6.290217 0.000000 0.000000\n2.242833 7.229856 0.000000\n2.941644 3.050220 6.284335\nV Fe O\n6 2 16\ndirect\n0.793866 0.443457 0.732138 V\n0.801566 0.949574 0.700808 V\n0.603238 0.707370 0.281175 V\n0.396762 0.292630 0.718825 V\n0.198434 0.050426 0.299192 V\n0.206134 0.556543 0.267862 V\n0.592497 0.199409 0.308160 Fe\n0.407503 0.800591 0.691840 Fe\n0.745083 0.706255 0.698721 O\n0.727384 0.222470 0.700257 O\n0.895750 0.092475 0.363884 O\n0.885748 0.600629 0.353975 O\n0.717304 0.814716 0.012499 O\n0.727656 0.317084 0.995093 O\n0.480780 0.068121 0.650001 O\n0.481800 0.539072 0.656613 O\n0.518200 0.460928 0.343387 O\n0.519220 0.931879 0.349999 O\n0.272344 0.682916 0.004907 O\n0.282696 0.185284 0.987501 O\n0.104250 0.907525 0.636116 O\n0.114252 0.399371 0.646025 O\n0.254917 0.293745 0.301279 O\n0.272616 0.777530 0.299743 O\n",
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{
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"created_at": "2022-09-04T14:45:01.635131Z",
"structure_string": "Li4 Mn2 V4 O12\n1.0\n5.923265 0.000000 0.000000\n2.844697 5.954777 0.000000\n1.602521 1.529872 6.460902\nLi Mn V O\n4 2 4 12\ndirect\n0.749058 0.496541 0.500175 Li\n0.250942 0.503459 0.499825 Li\n0.913897 0.845505 0.161215 Li\n0.086103 0.154495 0.838785 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.669909 0.342736 0.163514 V\n0.180597 0.316264 0.158232 V\n0.819403 0.683736 0.841768 V\n0.330091 0.657264 0.836486 V\n0.639187 0.245161 0.468806 O\n0.118210 0.239509 0.479890 O\n0.811228 0.556415 0.160893 O\n0.309029 0.561209 0.147036 O\n0.360813 0.754839 0.531194 O\n0.881790 0.760491 0.520110 O\n0.540901 0.101962 0.196371 O\n0.016960 0.109106 0.157764 O\n0.690971 0.438791 0.852964 O\n0.188772 0.443585 0.839107 O\n0.459099 0.898038 0.803629 O\n0.983040 0.890894 0.842236 O\n",
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{
"id": "mp-1101836",
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"structure_string": "Gd2 H4 Cl2 O4\n1.0\n3.784511 0.000000 0.000000\n0.000000 6.207823 0.000000\n0.000000 2.493088 6.331335\nGd H Cl O\n2 4 2 4\ndirect\n0.250000 0.696470 0.126449 Gd\n0.750000 0.303530 0.873551 Gd\n0.750000 0.885283 0.779475 H\n0.250000 0.114717 0.220525 H\n0.750000 0.306937 0.299794 H\n0.250000 0.693063 0.700206 H\n0.750000 0.753477 0.436320 Cl\n0.250000 0.246523 0.563680 Cl\n0.750000 0.899332 0.918082 O\n0.250000 0.100668 0.081918 O\n0.750000 0.432494 0.161231 O\n0.250000 0.567506 0.838769 O\n",
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"chemical_system": "Cl-Gd-H-O",
"density": 5.061976109354084,
"density_atomic": 0.08067460640428759,
"volume": 148.74569006093398,
"volume_molar": 7.464729024918978,
"formula_full": "Gd2 H4 Cl2 O4",
"formula_reduced": "GdH2ClO2",
"formula_anonymous": "ABC2D2",
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"updated_at": "2021-11-28T01:36:39.282000Z",
"spacegroup": 11
},
{
"id": "mp-775760",
"created_at": "2022-09-04T14:45:08.286962Z",
"structure_string": "Li10 Fe10 F30\n1.0\n6.967106 0.000000 0.000000\n-0.087491 7.914707 0.000000\n-0.929007 -3.389498 11.629780\nLi Fe F\n10 10 30\ndirect\n0.846450 0.910068 0.345767 Li\n0.741901 0.731665 0.085732 Li\n0.372367 0.739779 0.529111 Li\n0.493752 0.804774 0.860387 Li\n0.302349 0.539682 0.257754 Li\n0.697651 0.460318 0.742246 Li\n0.506248 0.195226 0.139613 Li\n0.627633 0.260221 0.470889 Li\n0.258099 0.268335 0.914268 Li\n0.153550 0.089932 0.654233 Li\n0.956539 0.901890 0.845409 Fe\n0.430402 0.929094 0.324592 Fe\n0.883016 0.692426 0.559923 Fe\n0.809784 0.475792 0.267041 Fe\n0.242181 0.726189 0.025311 Fe\n0.757819 0.273811 0.974689 Fe\n0.190216 0.524208 0.732959 Fe\n0.116984 0.307574 0.440077 Fe\n0.569598 0.070906 0.675408 Fe\n0.043461 0.098110 0.154591 Fe\n0.966598 0.843478 0.030424 F\n0.975796 0.930734 0.680961 F\n0.658473 0.860106 0.221728 F\n0.899435 0.706117 0.391345 F\n0.516889 0.727091 0.992792 F\n0.831939 0.511339 0.102400 F\n0.684466 0.965987 0.849339 F\n0.626893 0.789626 0.604867 F\n0.908724 0.619238 0.729624 F\n0.327218 0.975118 0.559582 F\n0.234156 0.718615 0.186780 F\n0.834528 0.410645 0.442777 F\n0.401595 0.715230 0.379947 F\n0.781791 0.188860 0.136410 F\n0.534513 0.417351 0.246326 F\n0.465487 0.582649 0.753674 F\n0.218209 0.811140 0.863590 F\n0.598405 0.284770 0.620053 F\n0.165472 0.589355 0.557223 F\n0.765844 0.281385 0.813220 F\n0.672782 0.024882 0.440418 F\n0.091276 0.380762 0.270376 F\n0.373107 0.210374 0.395133 F\n0.315534 0.034013 0.150661 F\n0.168061 0.488661 0.897600 F\n0.483111 0.272909 0.007208 F\n0.100565 0.293883 0.608655 F\n0.341527 0.139894 0.778272 F\n0.024204 0.069266 0.319039 F\n0.033402 0.156522 0.969576 F\n",
"nsites": 50,
"nelements": 3,
"elements": [
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"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.1015517546352886,
"density_atomic": 0.07796707559418986,
"volume": 641.2963371903874,
"volume_molar": 7.723953622865872,
"formula_full": "Li10 Fe10 F30",
"formula_reduced": "LiFeF3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:36:45.995000Z",
"spacegroup": 2
}
]
}