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{
"id": "mp-413",
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{
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"O"
],
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"density": 5.041880286250766,
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"formula_full": "Hf1 Mg6 Sb1 O8",
"formula_reduced": "HfMg6SbO8",
"formula_anonymous": "ABC6D8",
"energy": -102.0216572,
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"updated_at": "2021-11-28T01:38:24.756000Z",
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},
{
"id": "mp-1113650",
"created_at": "2022-09-04T14:48:08.670222Z",
"structure_string": "Rb2 Tl1 Co1 F6\n1.0\n6.446665 0.000000 0.000000\n3.223333 5.582976 0.000000\n3.223333 1.860992 5.263680\nRb Tl Co F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Co\n0.214985 0.785015 0.214985 F\n0.785015 0.785015 0.214985 F\n0.785015 0.214985 0.785015 F\n0.785015 0.214985 0.214985 F\n0.214985 0.785015 0.785015 F\n0.214985 0.214985 0.785015 F\n",
"nsites": 10,
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"elements": [
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"formula_full": "Rb2 Tl1 Co1 F6",
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"updated_at": "2021-11-28T01:38:28.779000Z",
"spacegroup": 225
},
{
"id": "mp-1211218",
"created_at": "2022-09-04T14:48:08.215551Z",
"structure_string": "Sr8 Zn22\n1.0\n0.000000 0.000000 20.313264\n-4.483298 4.483298 10.156632\n-4.483298 -4.483298 10.156632\nSr Zn\n8 22\ndirect\n0.457485 0.279674 0.720326 Sr\n0.457485 0.720326 0.279674 Sr\n0.427811 0.779674 0.779674 Sr\n0.792516 0.779674 0.220326 Sr\n0.792516 0.220326 0.779674 Sr\n0.987158 0.220326 0.220326 Sr\n0.822189 0.720326 0.720326 Sr\n0.262842 0.279674 0.279674 Sr\n0.291482 0.909375 0.625856 Zn\n0.826714 0.090625 0.374144 Zn\n0.167338 0.874144 0.409375 Zn\n0.958518 0.874144 0.590625 Zn\n0.958518 0.590625 0.874144 Zn\n0.450857 0.125856 0.590625 Zn\n0.423286 0.125856 0.409375 Zn\n0.423286 0.409375 0.125856 Zn\n0.082662 0.090625 0.625856 Zn\n0.082662 0.625856 0.090625 Zn\n0.799143 0.909375 0.374144 Zn\n0.799143 0.374144 0.909375 Zn\n0.291482 0.625856 0.909375 Zn\n0.826714 0.374144 0.090625 Zn\n0.450857 0.590625 0.125856 Zn\n0.167338 0.409375 0.874144 Zn\n0.000000 0.000000 0.000000 Zn\n0.250000 0.500000 0.500000 Zn\n0.125000 0.750000 0.250000 Zn\n0.125000 0.250000 0.750000 Zn\n0.625000 0.250000 0.250000 Zn\n0.125000 0.750000 0.750000 Zn\n",
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"elements": [
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"Zn"
],
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"density": 4.3516045769817016,
"density_atomic": 0.0367380695838427,
"volume": 816.5916266105042,
"volume_molar": 16.39209906295273,
"formula_full": "Sr8 Zn22",
"formula_reduced": "Sr4Zn11",
"formula_anonymous": "A4B11",
"energy": -40.23538566,
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"updated_at": "2021-11-28T01:38:29.570000Z",
"spacegroup": 141
},
{
"id": "mp-776047",
"created_at": "2022-09-04T14:48:08.218431Z",
"structure_string": "Mn3 Cr2 Ni1 P6 O24\n1.0\n7.217568 -4.306765 0.000000\n7.217568 4.306765 0.000000\n4.647697 0.000000 7.002887\nMn Cr Ni P O\n3 2 1 6 24\ndirect\n0.143902 0.143902 0.143902 Mn\n0.356409 0.356409 0.356409 Mn\n0.644820 0.644820 0.644820 Mn\n0.998714 0.998714 0.998714 Cr\n0.500243 0.500243 0.500243 Cr\n0.856597 0.856597 0.856597 Ni\n0.750445 0.046413 0.452492 P\n0.046413 0.452492 0.750445 P\n0.452492 0.750445 0.046413 P\n0.547507 0.249498 0.954958 P\n0.954958 0.547507 0.249498 P\n0.249498 0.954958 0.547507 P\n0.321830 0.113549 0.503720 O\n0.503720 0.321830 0.113549 O\n0.901383 0.065911 0.245645 O\n0.113549 0.503720 0.321830 O\n0.817928 0.015690 0.603801 O\n0.588087 0.252022 0.436837 O\n0.065911 0.245645 0.901383 O\n0.252022 0.436837 0.588087 O\n0.393121 0.180853 0.989295 O\n0.436837 0.588087 0.252022 O\n0.750554 0.098648 0.939753 O\n0.989295 0.393121 0.180853 O\n0.015690 0.603801 0.817928 O\n0.245645 0.901383 0.065911 O\n0.559232 0.408682 0.751881 O\n0.603801 0.817928 0.015690 O\n0.751881 0.559232 0.408682 O\n0.939753 0.750554 0.098648 O\n0.408681 0.751881 0.559232 O\n0.180853 0.989295 0.393121 O\n0.891810 0.487043 0.680725 O\n0.098648 0.939753 0.750554 O\n0.487043 0.680725 0.891810 O\n0.680725 0.891810 0.487043 O\n",
"nsites": 36,
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"elements": [
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"Cr",
"Ni",
"P",
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],
"chemical_system": "Cr-Mn-Ni-O-P",
"density": 3.422560222254362,
"density_atomic": 0.08269006385690789,
"volume": 435.3606506133152,
"volume_molar": 7.2827864426626805,
"formula_full": "Mn3 Cr2 Ni1 P6 O24",
"formula_reduced": "Mn3Cr2Ni(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -288.32613544000003,
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"spacegroup": 146
},
{
"id": "mp-27884",
"created_at": "2022-09-04T14:48:08.224790Z",
"structure_string": "Ti12 Fe12 O4\n1.0\n0.000000 5.764901 5.764901\n5.764901 0.000000 5.764901\n5.764901 5.764901 0.000000\nTi Fe O\n12 12 4\ndirect\n0.317676 0.682324 0.317676 Ti\n0.567676 0.932324 0.567676 Ti\n0.317676 0.317676 0.682324 Ti\n0.682324 0.317676 0.317676 Ti\n0.317676 0.682324 0.682324 Ti\n0.682324 0.682324 0.317676 Ti\n0.932324 0.932324 0.567676 Ti\n0.567676 0.567676 0.932324 Ti\n0.682324 0.317676 0.682324 Ti\n0.932324 0.567676 0.567676 Ti\n0.567676 0.932324 0.932324 Ti\n0.932324 0.567676 0.932324 Ti\n0.915450 0.915450 0.915450 Fe\n0.996349 0.334550 0.334550 Fe\n0.334550 0.334550 0.996349 Fe\n0.334550 0.996349 0.334550 Fe\n0.915450 0.915450 0.253651 Fe\n0.915450 0.253651 0.915450 Fe\n0.253651 0.915450 0.915450 Fe\n0.334550 0.334550 0.334550 Fe\n0.125000 0.125000 0.625000 Fe\n0.125000 0.625000 0.125000 Fe\n0.625000 0.125000 0.125000 Fe\n0.125000 0.125000 0.125000 Fe\n0.625000 0.625000 0.125000 O\n0.625000 0.125000 0.625000 O\n0.125000 0.625000 0.625000 O\n0.625000 0.625000 0.625000 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 5.670626915074534,
"density_atomic": 0.07307224911849125,
"volume": 383.1824028653646,
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"formula_full": "Ti12 Fe12 O4",
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"updated_at": "2021-11-28T01:38:32.317000Z",
"spacegroup": 227
},
{
"id": "mp-1076090",
"created_at": "2022-09-04T14:48:08.234056Z",
"structure_string": "Ba4 Sr28 Fe32 O80\n1.0\n-0.002613 0.017978 11.248567\n11.582197 -0.007322 -0.002722\n-5.799755 15.781802 -5.597628\nBa Sr Fe O\n4 28 32 80\ndirect\n0.307863 0.063090 0.114060 Ba\n0.307865 0.562362 0.113636 Ba\n0.807423 0.063537 0.114050 Ba\n0.056407 0.801201 0.113298 Ba\n0.305803 0.064238 0.608799 Sr\n0.305631 0.563859 0.608560 Sr\n0.805685 0.063991 0.608439 Sr\n0.805717 0.561797 0.108395 Sr\n0.805652 0.563821 0.608371 Sr\n0.198128 0.437382 0.392321 Sr\n0.197545 0.435318 0.890449 Sr\n0.197896 0.936751 0.393382 Sr\n0.197421 0.935999 0.890183 Sr\n0.697267 0.436524 0.391588 Sr\n0.696319 0.434933 0.890229 Sr\n0.697501 0.936526 0.391872 Sr\n0.696119 0.936195 0.890381 Sr\n0.054591 0.296451 0.107388 Sr\n0.055804 0.294698 0.608815 Sr\n0.055597 0.794709 0.608533 Sr\n0.555138 0.295829 0.107559 Sr\n0.555898 0.294664 0.608900 Sr\n0.557065 0.794233 0.107916 Sr\n0.555899 0.794843 0.608856 Sr\n0.448217 0.206826 0.394547 Sr\n0.447709 0.205177 0.890246 Sr\n0.448952 0.706232 0.394287 Sr\n0.447316 0.704110 0.890075 Sr\n0.948653 0.207055 0.393774 Sr\n0.946113 0.204972 0.889870 Sr\n0.947976 0.705653 0.392743 Sr\n0.946226 0.703894 0.889993 Sr\n0.999354 0.997252 0.992193 Fe\n0.003770 0.999686 0.500111 Fe\n0.000258 0.497054 0.995580 Fe\n0.004107 0.500258 0.500250 Fe\n0.500550 0.997496 0.994733 Fe\n0.504396 0.999684 0.500137 Fe\n0.503268 0.498370 0.997092 Fe\n0.504281 0.499935 0.500359 Fe\n0.251743 0.247943 0.995790 Fe\n0.254084 0.250661 0.500184 Fe\n0.251669 0.747106 0.994019 Fe\n0.254173 0.750206 0.500549 Fe\n0.752917 0.250129 0.998139 Fe\n0.754303 0.250220 0.499893 Fe\n0.749760 0.746159 0.994582 Fe\n0.754420 0.750167 0.499868 Fe\n0.112351 0.094916 0.254642 Fe\n0.107362 0.089267 0.749287 Fe\n0.105782 0.587793 0.250912 Fe\n0.107330 0.588899 0.749136 Fe\n0.611952 0.091816 0.252751 Fe\n0.607488 0.089628 0.749568 Fe\n0.612820 0.590544 0.252333 Fe\n0.606947 0.588773 0.749086 Fe\n0.359573 0.410309 0.252426 Fe\n0.357502 0.410120 0.749494 Fe\n0.365060 0.911445 0.254437 Fe\n0.357213 0.910334 0.749251 Fe\n0.858017 0.412188 0.250542 Fe\n0.857204 0.410088 0.749298 Fe\n0.858052 0.907100 0.252482 Fe\n0.856872 0.910456 0.748875 Fe\n0.124443 0.122091 0.491807 O\n0.121176 0.121837 0.988727 O\n0.124494 0.622078 0.491678 O\n0.121615 0.619794 0.987291 O\n0.624673 0.122062 0.491842 O\n0.621256 0.122359 0.989126 O\n0.624559 0.621846 0.491737 O\n0.623266 0.620311 0.990250 O\n0.128043 0.373498 0.003607 O\n0.132937 0.378817 0.509432 O\n0.128400 0.874972 0.001185 O\n0.133367 0.878221 0.509421 O\n0.632352 0.378499 0.007527 O\n0.633340 0.378420 0.509297 O\n0.628024 0.873928 0.004498 O\n0.633766 0.878406 0.509735 O\n0.374482 0.119475 0.491974 O\n0.373111 0.118915 0.988590 O\n0.374397 0.619636 0.491832 O\n0.374366 0.619230 0.989316 O\n0.874474 0.119478 0.491779 O\n0.873487 0.119995 0.988727 O\n0.874474 0.619345 0.491689 O\n0.869920 0.616011 0.988267 O\n0.382843 0.376689 0.004279 O\n0.383744 0.381775 0.510401 O\n0.382078 0.876389 0.003800 O\n0.382938 0.880935 0.509681 O\n0.880934 0.379083 0.006023 O\n0.883514 0.381377 0.509594 O\n0.877905 0.877229 0.001524 O\n0.883438 0.881162 0.509845 O\n0.076650 0.097212 0.143527 O\n0.081575 0.096428 0.640392 O\n0.072835 0.586420 0.139270 O\n0.081578 0.596453 0.640336 O\n0.576335 0.098253 0.142524 O\n0.581617 0.096437 0.640529 O\n0.582770 0.595911 0.142188 O\n0.581632 0.596530 0.640383 O\n0.440654 0.401298 0.361009 O\n0.441367 0.404087 0.858660 O\n0.444622 0.900754 0.362493 O\n0.440588 0.904092 0.858534 O\n0.941465 0.403589 0.359358 O\n0.939602 0.403369 0.858376 O\n0.940712 0.901261 0.361671 O\n0.940081 0.904308 0.858137 O\n0.331639 0.305569 0.139648 O\n0.331411 0.294060 0.640459 O\n0.333733 0.805840 0.141416 O\n0.331432 0.793935 0.640327 O\n0.831119 0.303625 0.138914 O\n0.831485 0.294037 0.640328 O\n0.824392 0.795288 0.140792 O\n0.831496 0.793873 0.640302 O\n0.194018 0.211894 0.363042 O\n0.190676 0.204917 0.858354 O\n0.191173 0.705675 0.359246 O\n0.191395 0.704756 0.858129 O\n0.696284 0.208331 0.361581 O\n0.689897 0.205455 0.858650 O\n0.695667 0.707638 0.361312 O\n0.688989 0.704403 0.858494 O\n0.449421 0.059946 0.260953 O\n0.436706 0.058119 0.749264 O\n0.448413 0.558236 0.260009 O\n0.436472 0.557910 0.748974 O\n0.948313 0.054075 0.259383 O\n0.936692 0.058218 0.749139 O\n0.935497 0.561793 0.252054 O\n0.936802 0.558016 0.749173 O\n0.187764 0.440911 0.250808 O\n0.186818 0.441094 0.749567 O\n0.200402 0.953395 0.259138 O\n0.186701 0.941140 0.749250 O\n0.687532 0.440052 0.250394 O\n0.686696 0.441206 0.749459 O\n0.688420 0.942120 0.250532 O\n0.686671 0.941338 0.749527 O\n",
"nsites": 144,
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"elements": [
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],
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"volume": 2056.7903370246736,
"volume_molar": 8.601583974562795,
"formula_full": "Ba4 Sr28 Fe32 O80",
"formula_reduced": "BaSr7(Fe2O5)4",
"formula_anonymous": "AB7C8D20",
"energy": -1061.01569628,
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"spacegroup": 1
},
{
"id": "mp-1057",
"created_at": "2022-09-04T14:48:08.235603Z",
"structure_string": "Al3 Ni2\n1.0\n2.014561 -3.489321 0.000000\n2.014561 3.489321 0.000000\n0.000000 0.000000 4.913278\nAl Ni\n3 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.333333 0.666667 0.647316 Al\n0.666667 0.333333 0.352684 Al\n0.333333 0.666667 0.146815 Ni\n0.666667 0.333333 0.853185 Ni\n",
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