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{
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"results": [
{
"id": "mp-1346420",
"created_at": "2022-09-04T14:43:56.947685Z",
"structure_string": "Li4 V3 Fe2 O10\n1.0\n5.153700 0.000000 0.000000\n-0.979575 5.106290 0.000000\n-1.534837 -2.925942 7.222206\nLi V Fe O\n4 3 2 10\ndirect\n0.221916 0.511106 0.427526 Li\n0.499769 0.975475 0.506191 Li\n0.612415 0.493236 0.227634 Li\n0.799928 0.501960 0.590794 Li\n0.998403 0.499689 0.996356 V\n0.303449 0.002918 0.106736 V\n0.685553 0.001206 0.885354 V\n0.095658 0.006899 0.683532 Fe\n0.896798 0.996318 0.312260 Fe\n0.028859 0.222247 0.858834 O\n0.336653 0.778885 0.949158 O\n0.126797 0.779287 0.535717 O\n0.232892 0.256831 0.226133 O\n0.471043 0.205049 0.674575 O\n0.541263 0.773439 0.334431 O\n0.781050 0.759285 0.769985 O\n0.870722 0.240458 0.456076 O\n0.677141 0.222278 0.053929 O\n0.930991 0.766623 0.129016 O\n",
"nsites": 19,
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"elements": [
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"O"
],
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"density": 3.951434588723636,
"density_atomic": 0.09996756619152114,
"volume": 190.06164422968124,
"volume_molar": 6.024094603306222,
"formula_full": "Li4 V3 Fe2 O10",
"formula_reduced": "Li4V3(FeO5)2",
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"updated_at": "2021-11-28T01:36:11.852000Z",
"spacegroup": 1
},
{
"id": "mp-1215745",
"created_at": "2022-09-04T14:43:56.976460Z",
"structure_string": "Zn3 Fe8 Co1 O16\n1.0\n6.048581 0.000000 0.000000\n0.000000 6.048581 0.000000\n0.000000 0.000000 8.553499\nZn Fe Co O\n3 8 1 16\ndirect\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.749865 Zn\n0.000000 0.500000 0.250135 Zn\n0.500000 0.749990 0.374951 Fe\n0.000000 0.250004 0.875056 Fe\n0.250004 0.000000 0.124944 Fe\n0.749990 0.500000 0.625049 Fe\n0.749996 0.000000 0.124944 Fe\n0.250010 0.500000 0.625049 Fe\n0.500000 0.250010 0.374951 Fe\n0.000000 0.749996 0.875056 Fe\n0.500000 0.500000 0.000000 Co\n0.500000 0.270701 0.614692 O\n0.000000 0.770607 0.114626 O\n0.270701 0.500000 0.385308 O\n0.770607 0.000000 0.885374 O\n0.729299 0.500000 0.385308 O\n0.229393 0.000000 0.885374 O\n0.500000 0.729299 0.614692 O\n0.000000 0.229393 0.114626 O\n0.500000 0.229247 0.135335 O\n0.000000 0.729266 0.635441 O\n0.729266 0.000000 0.364559 O\n0.229247 0.500000 0.864665 O\n0.270734 0.000000 0.364559 O\n0.770753 0.500000 0.864665 O\n0.500000 0.770753 0.135335 O\n0.000000 0.270734 0.635441 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Zn",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-O-Zn",
"density": 5.083036912519325,
"density_atomic": 0.0894761359236534,
"volume": 312.93260164801194,
"volume_molar": 6.730443483990486,
"formula_full": "Zn3 Fe8 Co1 O16",
"formula_reduced": "Zn3Fe8CoO16",
"formula_anonymous": "AB3C8D16",
"energy": -205.4217212,
"energy_per_atom": -7.336490042857143,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 1.6054999999999997,
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"total_magnetization": 43.0015736,
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"updated_at": "2021-11-28T01:36:08.760000Z",
"spacegroup": 115
},
{
"id": "mp-1236534",
"created_at": "2022-09-04T14:43:54.695795Z",
"structure_string": "Cs2 Li1 I2 O6\n1.0\n4.531978 0.035858 0.132519\n-0.037019 7.124132 0.778626\n0.186556 0.736869 7.518874\nCs Li I O\n2 1 2 6\ndirect\n0.505598 0.561362 0.041987 Cs\n0.463454 0.934371 0.448587 Cs\n0.535796 0.194269 0.735852 Li\n0.011257 0.104697 0.012532 I\n0.977970 0.463630 0.512001 I\n0.574859 0.405949 0.530805 O\n0.975653 0.668002 0.316327 O\n0.994475 0.596627 0.694435 O\n0.991774 0.145047 0.737460 O\n0.430747 0.090698 0.986279 O\n0.010638 0.202090 0.233736 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Cs",
"Li",
"I",
"O"
],
"chemical_system": "Cs-I-Li-O",
"density": 4.307550402603369,
"density_atomic": 0.04583472866926808,
"volume": 239.99269373608044,
"volume_molar": 13.138816209547699,
"formula_full": "Cs2 Li1 I2 O6",
"formula_reduced": "Cs2Li(IO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -51.02637857,
"energy_per_atom": -4.638761688181818,
"energy_above_hull": null,
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"energy_uncorrected": -46.90437857,
"band_gap": 0.2681,
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"updated_at": "2021-11-28T01:36:39.403000Z",
"spacegroup": 1
},
{
"id": "mp-672441",
"created_at": "2022-09-04T14:44:01.234728Z",
"structure_string": "Sr2 Zn2 Ni2 P4 O16\n1.0\n5.481731 0.000000 0.000000\n-0.985813 6.882146 0.000000\n-1.908890 -3.613572 8.424446\nSr Zn Ni P O\n2 2 2 4 16\ndirect\n0.197493 0.747815 0.051165 Sr\n0.802507 0.252185 0.948835 Sr\n0.342586 0.736908 0.647233 Zn\n0.657414 0.263092 0.352767 Zn\n0.077838 0.292113 0.560593 Ni\n0.922162 0.707887 0.439407 Ni\n0.159198 0.187812 0.236578 P\n0.840802 0.812188 0.763422 P\n0.540497 0.721633 0.302393 P\n0.459503 0.278367 0.697607 P\n0.920061 0.662139 0.892192 O\n0.455653 0.265478 0.209228 O\n0.897039 0.036476 0.761866 O\n0.257003 0.419800 0.695599 O\n0.544347 0.734522 0.790772 O\n0.417713 0.170052 0.578151 O\n0.582287 0.829948 0.421849 O\n0.394933 0.129656 0.867123 O\n0.102961 0.963524 0.238134 O\n0.605067 0.870344 0.132877 O\n0.079939 0.337861 0.107808 O\n0.979075 0.193270 0.398301 O\n0.020925 0.806730 0.601699 O\n0.252323 0.584895 0.368921 O\n0.742997 0.580200 0.304401 O\n0.747677 0.415105 0.631079 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Zn",
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P-Sr-Zn",
"density": 4.1972058051693395,
"density_atomic": 0.08180698659811934,
"volume": 317.82126541008313,
"volume_molar": 7.361401526233999,
"formula_full": "Sr2 Zn2 Ni2 P4 O16",
"formula_reduced": "SrZnNi(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -93.22691418,
"energy_per_atom": -3.585650545384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"band_gap": 0.0,
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"total_magnetization": 1.9954926,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.738000Z",
"spacegroup": 2
},
{
"id": "mp-1181184",
"created_at": "2022-09-04T14:43:54.700506Z",
"structure_string": "Na6 Pu6\n1.0\n4.100586 3.610003 -0.588004\n-5.680125 4.637277 5.451782\n-1.785795 -6.024608 6.506199\nNa Pu\n6 6\ndirect\n0.344186 0.872317 0.196526 Na\n0.388092 0.266531 0.967703 Na\n0.940636 0.935182 0.671102 Na\n0.655814 0.127683 0.803474 Na\n0.611908 0.733469 0.032297 Na\n0.059364 0.064818 0.328898 Na\n0.244770 0.464911 0.179373 Pu\n0.729713 0.343317 0.450476 Pu\n0.078785 0.437193 0.370145 Pu\n0.755230 0.535089 0.820627 Pu\n0.270287 0.656683 0.549524 Pu\n0.921215 0.562807 0.629855 Pu\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Na",
"Pu"
],
"chemical_system": "Na-Pu",
"density": 8.020118168386018,
"density_atomic": 0.03617987360998316,
"volume": 331.6761172070215,
"volume_molar": 16.64500220459118,
"formula_full": "Na6 Pu6",
"formula_reduced": "NaPu",
"formula_anonymous": "AB",
"energy": -87.90588448,
"energy_per_atom": -7.325490373333333,
"energy_above_hull": null,
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"energy_uncorrected": -87.90588448,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:23.109000Z",
"spacegroup": 2
},
{
"id": "mp-1099881",
"created_at": "2022-09-04T14:43:54.705644Z",
"structure_string": "Sr8 Ti4 Mn4 O24\n1.0\n7.832901 0.000000 0.000000\n0.000000 7.832901 0.000000\n0.000000 0.000000 7.832901\nSr Ti Mn O\n8 4 4 24\ndirect\n0.248046 0.248046 0.248046 Sr\n0.248046 0.248046 0.751954 Sr\n0.248046 0.751954 0.248046 Sr\n0.248046 0.751954 0.751954 Sr\n0.751954 0.248046 0.248046 Sr\n0.751954 0.248046 0.751954 Sr\n0.751954 0.751954 0.248046 Sr\n0.751954 0.751954 0.751954 Sr\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.251174 0.000000 0.000000 O\n0.247589 0.000000 0.500000 O\n0.247589 0.500000 0.000000 O\n0.249662 0.500000 0.500000 O\n0.748826 0.000000 0.000000 O\n0.752411 0.000000 0.500000 O\n0.752411 0.500000 0.000000 O\n0.750338 0.500000 0.500000 O\n0.000000 0.251174 0.000000 O\n0.000000 0.247589 0.500000 O\n0.000000 0.748826 0.000000 O\n0.000000 0.752411 0.500000 O\n0.500000 0.247589 0.000000 O\n0.500000 0.249662 0.500000 O\n0.500000 0.752411 0.000000 O\n0.500000 0.750338 0.500000 O\n0.000000 0.000000 0.251174 O\n0.000000 0.000000 0.748826 O\n0.000000 0.500000 0.247589 O\n0.000000 0.500000 0.752411 O\n0.500000 0.000000 0.247589 O\n0.500000 0.000000 0.752411 O\n0.500000 0.500000 0.249662 O\n0.500000 0.500000 0.750338 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-O-Sr-Ti",
"density": 5.169647157171877,
"density_atomic": 0.0832323350445338,
"volume": 480.58245606827967,
"volume_molar": 7.235337993074241,
"formula_full": "Sr8 Ti4 Mn4 O24",
"formula_reduced": "Sr2TiMnO6",
"formula_anonymous": "ABC2D6",
"energy": -321.07422692,
"energy_per_atom": -8.026855673,
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"updated_at": "2021-11-28T01:36:08.707000Z",
"spacegroup": 221
},
{
"id": "mp-1200431",
"created_at": "2022-09-04T14:43:54.723542Z",
"structure_string": "Ba4 Tb4 Mn8 O24\n1.0\n5.582591 0.000000 0.000000\n0.000125 -7.790158 0.000000\n0.020263 -0.000340 -11.144201\nBa Tb Mn O\n4 4 8 24\ndirect\n0.747658 0.998174 0.125136 Ba\n0.252342 0.001826 0.874864 Ba\n0.747108 0.997898 0.625582 Ba\n0.252892 0.002102 0.374418 Ba\n0.729881 0.496698 0.129407 Tb\n0.270119 0.503302 0.870593 Tb\n0.778327 0.495591 0.621003 Tb\n0.221673 0.504409 0.378997 Tb\n0.250550 0.260096 0.124961 Mn\n0.749450 0.739904 0.875039 Mn\n0.248853 0.255300 0.623780 Mn\n0.751147 0.744700 0.376220 Mn\n0.248980 0.741521 0.124639 Mn\n0.751020 0.258479 0.875361 Mn\n0.250715 0.745747 0.623979 Mn\n0.749285 0.254253 0.376021 Mn\n0.517760 0.275070 0.250994 O\n0.482240 0.724930 0.749006 O\n0.484302 0.276345 0.746540 O\n0.515698 0.723655 0.253460 O\n0.508082 0.270162 0.002403 O\n0.491918 0.729838 0.997597 O\n0.492560 0.281218 0.498680 O\n0.507440 0.718782 0.501320 O\n0.237363 0.000443 0.124165 O\n0.762637 0.999557 0.875835 O\n0.245135 0.000166 0.627061 O\n0.754865 0.999834 0.372939 O\n0.304330 0.500554 0.133971 O\n0.695670 0.499446 0.866029 O\n0.209711 0.500424 0.609713 O\n0.790289 0.499576 0.390287 O\n0.006729 0.301762 0.000461 O\n0.993271 0.698238 0.999539 O\n0.990709 0.262745 0.503196 O\n0.009291 0.737255 0.496804 O\n0.008610 0.289646 0.249777 O\n0.991390 0.710354 0.750223 O\n0.992915 0.288979 0.750626 O\n0.007085 0.711021 0.249374 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 6.881605643722808,
"density_atomic": 0.08253325578481766,
"volume": 484.6531209708823,
"volume_molar": 7.296623285649902,
"formula_full": "Ba4 Tb4 Mn8 O24",
"formula_reduced": "BaTbMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -325.24007803000006,
"energy_per_atom": -8.13100195075,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:09.732000Z",
"spacegroup": 2
},
{
"id": "mp-1104831",
"created_at": "2022-09-04T14:43:54.725930Z",
"structure_string": "K4 Pd2 O8\n1.0\n5.335993 0.000000 0.000000\n0.333378 6.916720 0.000000\n2.107640 0.193165 7.020331\nK Pd O\n4 2 8\ndirect\n0.815549 0.129724 0.582030 K\n0.166674 0.630529 0.416841 K\n0.834261 0.503143 0.088469 K\n0.178019 0.009159 0.915240 K\n0.510152 0.578509 0.757181 Pd\n0.494553 0.069820 0.248054 Pd\n0.332769 0.631234 0.013516 O\n0.661012 0.140766 0.990627 O\n0.643652 0.501997 0.496410 O\n0.342169 0.996765 0.506937 O\n0.251314 0.396455 0.750330 O\n0.782194 0.892271 0.244075 O\n0.781313 0.747808 0.735749 O\n0.206367 0.244220 0.254543 O\n",
"nsites": 14,
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"elements": [
"K",
"Pd",
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],
"chemical_system": "K-O-Pd",
"density": 3.186632552101693,
"density_atomic": 0.054032492311582934,
"volume": 259.10335431628465,
"volume_molar": 11.145406222005855,
"formula_full": "K4 Pd2 O8",
"formula_reduced": "K2PdO4",
"formula_anonymous": "AB2C4",
"energy": -68.00547962,
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"updated_at": "2021-11-28T01:36:23.138000Z",
"spacegroup": 1
},
{
"id": "mp-754324",
"created_at": "2022-09-04T14:44:04.116985Z",
"structure_string": "Li4 V3 Cr1 O8\n1.0\n1.486476 0.857357 4.892422\n5.946999 0.000368 -0.000633\n-2.973179 5.152019 -0.000923\nLi V Cr O\n4 3 1 8\ndirect\n0.001144 0.996144 0.497649 Li\n0.998845 0.003873 0.002354 Li\n0.999807 0.500064 0.494871 Li\n0.000201 0.499896 0.005108 Li\n0.500005 0.000030 0.750028 V\n0.500015 0.000044 0.250016 V\n0.500018 0.499969 0.749980 V\n0.500046 0.499798 0.249869 Cr\n0.273208 0.242267 0.620775 O\n0.730531 0.256227 0.880771 O\n0.270008 0.245693 0.124208 O\n0.731007 0.259326 0.378721 O\n0.269423 0.743840 0.619295 O\n0.726812 0.757723 0.879228 O\n0.268929 0.740737 0.121302 O\n0.730002 0.754368 0.375826 O\n",
"nsites": 16,
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"elements": [
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"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 3.993957136944921,
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"volume": 149.91569112952948,
"volume_molar": 5.642583713216936,
"formula_full": "Li4 V3 Cr1 O8",
"formula_reduced": "Li4V3CrO8",
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"energy": -123.49290851,
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"updated_at": "2021-11-28T01:36:19.880000Z",
"spacegroup": 12
},
{
"id": "mp-1247584",
"created_at": "2022-09-04T14:43:56.878417Z",
"structure_string": "Sr4 Ca28 Ti8 Mn24 O92\n1.0\n10.935836 -0.002474 -0.032183\n-0.003169 15.459026 -0.016266\n-0.031573 -0.011472 10.823855\nSr Ca Ti Mn O\n4 28 8 24 92\ndirect\n0.005639 0.120149 0.503829 Sr\n0.496530 0.381881 0.996826 Sr\n0.240598 0.386577 0.251541 Sr\n0.247158 0.118742 0.265194 Sr\n0.010510 0.116890 0.997200 Ca\n0.019706 0.625609 0.495860 Ca\n0.020743 0.625706 0.996079 Ca\n0.528560 0.131952 0.506268 Ca\n0.537730 0.121866 0.972303 Ca\n0.525985 0.624563 0.497388 Ca\n0.521609 0.624703 0.994405 Ca\n0.483018 0.385697 0.508660 Ca\n0.486731 0.866715 0.996446 Ca\n0.484736 0.863505 0.514455 Ca\n0.967624 0.388835 0.000990 Ca\n0.974583 0.384060 0.503629 Ca\n0.973203 0.867975 0.004607 Ca\n0.969448 0.867225 0.503787 Ca\n0.227865 0.386368 0.736816 Ca\n0.227640 0.868690 0.246051 Ca\n0.231160 0.863607 0.750072 Ca\n0.734844 0.387182 0.246367 Ca\n0.725549 0.380982 0.746528 Ca\n0.732867 0.864701 0.247839 Ca\n0.725989 0.870411 0.744782 Ca\n0.277833 0.117322 0.737791 Ca\n0.274308 0.626357 0.254314 Ca\n0.273723 0.625031 0.757697 Ca\n0.771851 0.117765 0.250283 Ca\n0.766385 0.125227 0.753165 Ca\n0.769652 0.624579 0.253375 Ca\n0.769953 0.625588 0.754550 Ca\n0.994289 0.991407 0.248375 Ti\n0.988452 0.995553 0.757778 Ti\n0.251013 0.994134 0.994318 Ti\n0.232889 0.989056 0.514533 Ti\n0.255722 0.244179 0.962025 Ti\n0.245788 0.255685 0.503750 Ti\n0.985534 0.252692 0.266201 Ti\n0.988535 0.253725 0.751136 Ti\n0.000561 0.503669 0.249447 Mn\n0.000260 0.502764 0.749997 Mn\n0.508791 0.984788 0.241837 Mn\n0.502707 0.998073 0.748977 Mn\n0.501507 0.506355 0.250762 Mn\n0.500241 0.503203 0.748236 Mn\n0.249532 0.504257 0.001917 Mn\n0.250920 0.506131 0.501614 Mn\n0.747962 0.996587 0.997940 Mn\n0.742675 0.999063 0.499620 Mn\n0.749859 0.504246 0.000274 Mn\n0.750866 0.501871 0.500792 Mn\n0.249922 0.747914 0.003384 Mn\n0.251768 0.747702 0.499589 Mn\n0.750741 0.249790 0.001164 Mn\n0.746564 0.251890 0.502757 Mn\n0.749652 0.749094 0.000300 Mn\n0.750033 0.748053 0.500176 Mn\n0.000339 0.746815 0.250305 Mn\n0.000612 0.748294 0.750994 Mn\n0.519464 0.257876 0.264278 Mn\n0.504449 0.250949 0.744590 Mn\n0.499704 0.748123 0.251621 Mn\n0.500884 0.747587 0.751559 Mn\n0.103480 0.265245 0.596331 O\n0.106235 0.771975 0.105317 O\n0.107633 0.772800 0.604039 O\n0.594708 0.252195 0.105907 O\n0.599732 0.269018 0.595401 O\n0.607300 0.772889 0.109112 O\n0.608900 0.766143 0.608064 O\n0.397516 0.221444 0.373054 O\n0.405929 0.229548 0.896432 O\n0.396003 0.725375 0.397240 O\n0.396234 0.731049 0.897367 O\n0.892387 0.235943 0.398879 O\n0.900608 0.234331 0.900397 O\n0.897417 0.730810 0.396058 O\n0.897602 0.730285 0.896167 O\n0.144792 0.244251 0.344807 O\n0.150798 0.230614 0.836290 O\n0.147751 0.730552 0.351858 O\n0.148046 0.731235 0.852477 O\n0.655305 0.221038 0.355851 O\n0.649511 0.231310 0.851519 O\n0.646385 0.728405 0.354341 O\n0.645011 0.729467 0.855831 O\n0.353622 0.261846 0.643433 O\n0.357500 0.773419 0.145476 O\n0.356647 0.768978 0.644166 O\n0.863707 0.271990 0.140263 O\n0.852809 0.271102 0.648001 O\n0.857600 0.769830 0.144456 O\n0.857757 0.771726 0.645417 O\n0.361979 0.491073 0.140878 O\n0.355867 0.484055 0.642640 O\n0.356739 0.993264 0.157615 O\n0.357129 0.981338 0.642102 O\n0.858246 0.482725 0.144542 O\n0.857045 0.478148 0.645473 O\n0.853197 0.979230 0.142618 O\n0.855387 0.979823 0.643814 O\n0.138444 0.004957 0.362866 O\n0.146147 0.022856 0.860783 O\n0.146463 0.522086 0.353977 O\n0.147558 0.516417 0.851650 O\n0.623520 0.029863 0.356601 O\n0.648986 0.019289 0.848739 O\n0.646410 0.520510 0.355863 O\n0.643765 0.519479 0.855643 O\n0.394183 0.022131 0.895274 O\n0.393977 0.521945 0.395821 O\n0.392805 0.516950 0.892122 O\n0.881543 0.014833 0.386465 O\n0.894498 0.013385 0.898131 O\n0.898045 0.518578 0.396269 O\n0.897297 0.518915 0.895735 O\n0.102175 0.485410 0.103928 O\n0.105599 0.479988 0.605695 O\n0.107175 0.984463 0.107712 O\n0.103097 0.975420 0.611381 O\n0.614367 0.486530 0.112326 O\n0.608117 0.483533 0.604853 O\n0.603631 0.985173 0.093736 O\n0.598930 0.980119 0.599287 O\n0.007964 0.377652 0.277292 O\n0.012079 0.375911 0.786200 O\n0.005272 0.871532 0.283630 O\n0.010964 0.873345 0.789762 O\n0.498574 0.379191 0.280201 O\n0.506018 0.375957 0.771338 O\n0.507593 0.871744 0.300463 O\n0.507928 0.873760 0.784088 O\n0.495530 0.124526 0.716622 O\n0.492342 0.628797 0.209854 O\n0.490766 0.625368 0.713089 O\n0.997733 0.129187 0.218603 O\n0.987535 0.123742 0.725823 O\n0.987061 0.626108 0.210185 O\n0.987764 0.625270 0.709754 O\n0.224827 0.148357 0.053775 O\n0.252450 0.116897 0.515962 O\n0.238424 0.630504 0.038175 O\n0.235006 0.626593 0.542874 O\n0.748782 0.122494 0.034651 O\n0.746254 0.126088 0.539960 O\n0.741466 0.627247 0.036967 O\n0.744804 0.624486 0.538433 O\n0.263951 0.375333 0.475753 O\n0.248311 0.356439 0.012062 O\n0.270471 0.875362 0.458902 O\n0.262449 0.878432 0.967170 O\n0.756702 0.375971 0.460755 O\n0.749537 0.376344 0.967980 O\n0.753272 0.873382 0.462628 O\n0.756179 0.873538 0.961097 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.216206413981069,
"density_atomic": 0.0852536044404464,
"volume": 1829.834656539047,
"volume_molar": 7.063796070002818,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O92",
"formula_reduced": "SrCa7Ti2Mn6O23",
"formula_anonymous": "AB2C6D7E23",
"energy": -1232.43522155,
"energy_per_atom": -7.900225779166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1129.19922155,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0002145,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.845000Z",
"spacegroup": 1
},
{
"id": "mp-1022040",
"created_at": "2022-09-04T14:43:54.692399Z",
"structure_string": "Li2 Mg12 Co2\n1.0\n4.823481 0.000000 0.000000\n0.000000 6.291528 0.000000\n0.000000 0.000000 10.386220\nLi Mg Co\n2 12 2\ndirect\n0.500000 0.500000 0.835578 Li\n0.500000 0.000000 0.335578 Li\n0.500000 0.250721 0.085066 Mg\n0.500000 0.749279 0.085066 Mg\n0.000000 0.237521 0.908852 Mg\n0.000000 0.762479 0.908852 Mg\n0.000000 0.500000 0.173614 Mg\n0.000000 0.500000 0.667710 Mg\n0.500000 0.750721 0.585066 Mg\n0.500000 0.249279 0.585066 Mg\n0.000000 0.737521 0.408852 Mg\n0.000000 0.262479 0.408852 Mg\n0.000000 0.000000 0.673614 Mg\n0.000000 0.000000 0.167710 Mg\n0.500000 0.500000 0.335266 Co\n0.500000 0.000000 0.835266 Co\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Co"
],
"chemical_system": "Co-Li-Mg",
"density": 2.230664899472772,
"density_atomic": 0.05076282222053681,
"volume": 315.1913014309708,
"volume_molar": 11.863289897155598,
"formula_full": "Li2 Mg12 Co2",
"formula_reduced": "LiMg6Co",
"formula_anonymous": "ABC6",
"energy": -35.41899708,
"energy_per_atom": -2.2136873175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.41899708,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3519763,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.952000Z",
"spacegroup": 38
},
{
"id": "mp-864857",
"created_at": "2022-09-04T14:43:54.701093Z",
"structure_string": "Nb1 Zn1 Co2\n1.0\n0.000000 2.967986 2.967986\n2.967986 0.000000 2.967986\n2.967986 2.967986 0.000000\nNb Zn Co\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Zn\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nb",
"Zn",
"Co"
],
"chemical_system": "Co-Nb-Zn",
"density": 8.770585088892158,
"density_atomic": 0.0764970084319734,
"volume": 52.28962650947435,
"volume_molar": 7.87238727819705,
"formula_full": "Nb1 Zn1 Co2",
"formula_reduced": "NbZnCo2",
"formula_anonymous": "ABC2",
"energy": -26.27759227,
"energy_per_atom": -6.5693980675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.27759227,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0056616,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.417000Z",
"spacegroup": 225
}
]
}