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{
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{
"id": "mp-570511",
"created_at": "2022-09-04T14:43:10.739336Z",
"structure_string": "Cd5 I10\n1.0\n2.166681 -3.752802 0.000000\n2.166681 3.752802 0.000000\n0.000000 0.000000 37.016598\nCd I\n5 10\ndirect\n0.000000 0.000000 0.050028 Cd\n0.666667 0.333333 0.850010 Cd\n0.666667 0.333333 0.449960 Cd\n0.666667 0.333333 0.650049 Cd\n0.666667 0.333333 0.249940 Cd\n0.333333 0.666667 0.203298 I\n0.000000 0.000000 0.896636 I\n0.666667 0.333333 0.096656 I\n0.000000 0.000000 0.296576 I\n0.333333 0.666667 0.003421 I\n0.000000 0.000000 0.496599 I\n0.000000 0.000000 0.696672 I\n0.333333 0.666667 0.403335 I\n0.333333 0.666667 0.603438 I\n0.333333 0.666667 0.803382 I\n",
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"spacegroup": 156
},
{
"id": "mp-571578",
"created_at": "2022-09-04T14:43:10.775100Z",
"structure_string": "Cd10 I20\n1.0\n2.166320 -3.752176 0.000000\n2.166320 3.752176 0.000000\n0.000000 0.000000 74.398436\nCd I\n10 20\ndirect\n0.000000 0.000000 0.225016 Cd\n0.333333 0.666667 0.825015 Cd\n0.000000 0.000000 0.725022 Cd\n0.333333 0.666667 0.924978 Cd\n0.000000 0.000000 0.624961 Cd\n0.333333 0.666667 0.325007 Cd\n0.333333 0.666667 0.524963 Cd\n0.000000 0.000000 0.425002 Cd\n0.333333 0.666667 0.125010 Cd\n0.000000 0.000000 0.025016 Cd\n0.333333 0.666667 0.201824 I\n0.666667 0.333333 0.448198 I\n0.666667 0.333333 0.348205 I\n0.000000 0.000000 0.801816 I\n0.000000 0.000000 0.901785 I\n0.666667 0.333333 0.948176 I\n0.333333 0.666667 0.601753 I\n0.333333 0.666667 0.401808 I\n0.000000 0.000000 0.101811 I\n0.666667 0.333333 0.048214 I\n0.000000 0.000000 0.301810 I\n0.333333 0.666667 0.001823 I\n0.666667 0.333333 0.548165 I\n0.666667 0.333333 0.148211 I\n0.666667 0.333333 0.248213 I\n0.333333 0.666667 0.701831 I\n0.000000 0.000000 0.501764 I\n0.666667 0.333333 0.848216 I\n0.666667 0.333333 0.648166 I\n0.666667 0.333333 0.748220 I\n",
"nsites": 30,
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"elements": [
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"density": 5.027956046659738,
"density_atomic": 0.024803995428437236,
"volume": 1209.4825644744983,
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"formula_full": "Cd10 I20",
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"formula_anonymous": "AB2",
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"total_magnetization": 5e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06Z",
"spacegroup": 156
},
{
"id": "mp-771896",
"created_at": "2022-09-04T14:43:10.745423Z",
"structure_string": "Li5 Mn8 Fe11 O32\n1.0\n3.026313 5.157336 0.000000\n-3.026313 5.157336 0.000000\n0.000000 4.050293 19.648347\nLi Mn Fe O\n5 8 11 32\ndirect\n0.338300 0.338300 0.965403 Li\n0.412566 0.412566 0.781699 Li\n0.163659 0.163659 0.526693 Li\n0.842593 0.842593 0.473093 Li\n0.592039 0.592039 0.226104 Li\n0.875787 0.875787 0.873699 Mn\n0.997907 0.997907 0.997002 Mn\n0.621677 0.621677 0.622475 Mn\n0.750367 0.750367 0.749952 Mn\n0.377501 0.377501 0.378107 Mn\n0.503617 0.503617 0.499842 Mn\n0.249343 0.249343 0.251112 Mn\n0.127521 0.127521 0.125629 Mn\n0.875182 0.373619 0.873431 Fe\n0.373619 0.875182 0.873431 Fe\n0.090488 0.090488 0.714632 Fe\n0.874151 0.377722 0.378470 Fe\n0.377722 0.874151 0.378470 Fe\n0.620511 0.125026 0.621734 Fe\n0.125026 0.620511 0.621734 Fe\n0.907451 0.907451 0.280457 Fe\n0.129894 0.615703 0.127702 Fe\n0.615703 0.129894 0.127702 Fe\n0.659212 0.659212 0.030617 Fe\n0.160717 0.716497 0.929848 O\n0.716497 0.160717 0.929848 O\n0.916299 0.916299 0.683396 O\n0.056495 0.056495 0.819367 O\n0.164382 0.164382 0.935443 O\n0.441127 0.441127 0.676514 O\n0.692118 0.692118 0.931950 O\n0.584116 0.584116 0.814125 O\n0.774389 0.343723 0.563570 O\n0.031624 0.587949 0.818825 O\n0.343723 0.774389 0.563570 O\n0.587949 0.031624 0.818825 O\n0.906744 0.464724 0.680499 O\n0.464724 0.906744 0.680499 O\n0.674776 0.674776 0.437120 O\n0.803150 0.803150 0.572150 O\n0.197090 0.197090 0.427289 O\n0.332008 0.332008 0.561927 O\n0.526173 0.083889 0.310776 O\n0.083889 0.526173 0.310776 O\n0.420193 0.974536 0.190812 O\n0.672847 0.226747 0.442567 O\n0.226747 0.672847 0.442567 O\n0.974536 0.420193 0.190812 O\n0.420490 0.420490 0.187701 O\n0.305710 0.305710 0.072967 O\n0.556052 0.556052 0.325750 O\n0.944832 0.944832 0.175070 O\n0.824516 0.824516 0.063682 O\n0.078938 0.078938 0.315632 O\n0.301324 0.813960 0.063467 O\n0.813960 0.301324 0.063467 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
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"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.333167369136199,
"density_atomic": 0.09130461760640854,
"volume": 613.3315211000834,
"volume_molar": 6.595658486802879,
"formula_full": "Li5 Mn8 Fe11 O32",
"formula_reduced": "Li5Mn8Fe11O32",
"formula_anonymous": "A5B8C11D32",
"energy": -438.73686561,
"energy_per_atom": -7.834586885892857,
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"updated_at": "2021-11-28T01:36:11.523000Z",
"spacegroup": 8
},
{
"id": "mp-1078556",
"created_at": "2022-09-04T14:43:10.747615Z",
"structure_string": "Dy4 Ni2 As4\n1.0\n2.046496 -3.544635 0.000000\n2.046496 3.544635 0.000000\n0.000000 0.000000 14.335939\nDy Ni As\n4 2 4\ndirect\n0.333333 0.666667 0.382894 Dy\n0.666667 0.333333 0.617106 Dy\n0.666667 0.333333 0.882894 Dy\n0.333333 0.666667 0.117106 Dy\n0.000000 0.000000 0.250000 Ni\n0.000000 0.000000 0.750000 Ni\n0.000000 0.000000 0.500000 As\n0.000000 0.000000 0.000000 As\n0.333333 0.666667 0.750000 As\n0.666667 0.333333 0.250000 As\n",
"nsites": 10,
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"elements": [
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"Ni",
"As"
],
"chemical_system": "As-Dy-Ni",
"density": 8.519316410900101,
"density_atomic": 0.048079665596650875,
"volume": 207.98813543945653,
"volume_molar": 12.525338280263515,
"formula_full": "Dy4 Ni2 As4",
"formula_reduced": "Dy2NiAs2",
"formula_anonymous": "AB2C2",
"energy": -61.04374252,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:14.842000Z",
"spacegroup": 194
},
{
"id": "mp-1403957",
"created_at": "2022-09-04T14:43:10.749808Z",
"structure_string": "Mg4 Cu4 O8\n1.0\n2.891914 0.000000 0.000000\n-1.433421 8.167158 0.000000\n-1.405157 -0.256366 8.195303\nMg Cu O\n4 4 8\ndirect\n0.916711 0.573307 0.272152 Mg\n0.083289 0.426693 0.727848 Mg\n0.291785 0.208528 0.378346 Mg\n0.708215 0.791472 0.621654 Mg\n0.318045 0.690352 0.942327 Cu\n0.098530 0.888945 0.308644 Cu\n0.901470 0.111055 0.691356 Cu\n0.681955 0.309648 0.057673 Cu\n0.089303 0.266789 0.910990 O\n0.313599 0.943788 0.683549 O\n0.686401 0.056212 0.316451 O\n0.910697 0.733211 0.089010 O\n0.696358 0.607904 0.774782 O\n0.544545 0.711840 0.393302 O\n0.303642 0.392096 0.225218 O\n0.455455 0.288160 0.606698 O\n",
"nsites": 16,
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"elements": [
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"Cu",
"O"
],
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"density": 4.112681297223081,
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"volume": 193.56255507430012,
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"formula_full": "Mg4 Cu4 O8",
"formula_reduced": "MgCuO2",
"formula_anonymous": "ABC2",
"energy": -90.51246138,
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{
"id": "mp-1027878",
"created_at": "2022-09-04T14:43:10.751090Z",
"structure_string": "Mg14 Ti1 Fe1\n1.0\n6.299151 -0.000000 -0.000000\n-3.149576 5.455224 0.000000\n0.000000 0.000000 9.967455\nMg Ti Fe\n14 1 1\ndirect\n0.165354 0.832676 0.125000 Mg\n0.171645 0.835822 0.625000 Mg\n0.667324 0.334646 0.125000 Mg\n0.664178 0.328355 0.625000 Mg\n0.667324 0.832676 0.125000 Mg\n0.664178 0.835822 0.625000 Mg\n0.326232 0.173768 0.369768 Mg\n0.326232 0.173768 0.880232 Mg\n0.326232 0.652465 0.369768 Mg\n0.326232 0.652465 0.880232 Mg\n0.847535 0.173768 0.369768 Mg\n0.847535 0.173768 0.880232 Mg\n0.833333 0.666667 0.378575 Mg\n0.833333 0.666667 0.871425 Mg\n0.166667 0.333333 0.625000 Ti\n0.166667 0.333333 0.125000 Fe\n",
"nsites": 16,
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"volume": 342.51444420992107,
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"formula_full": "Mg14 Ti1 Fe1",
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"energy": -36.74596213,
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"updated_at": "2021-11-28T01:35:59.988000Z",
"spacegroup": 187
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{
"id": "mp-1187556",
"created_at": "2022-09-04T14:43:10.753673Z",
"structure_string": "Th1 Re1 O3\n1.0\n4.001598 0.000000 0.000000\n0.000000 4.001598 0.000000\n0.000000 0.000000 4.001598\nTh Re O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 Re\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Th1 Re1 O3",
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"updated_at": "2021-11-28T01:36:05.957000Z",
"spacegroup": 221
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{
"id": "mp-764098",
"created_at": "2022-09-04T14:43:10.760686Z",
"structure_string": "Li2 Ni3 Te1 O8\n1.0\n6.019377 0.064177 0.045395\n3.065268 5.180896 0.045401\n3.065247 1.769745 4.868998\nLi Ni Te O\n2 3 1 8\ndirect\n0.134541 0.134542 0.134536 Li\n0.865471 0.865470 0.865474 Li\n0.999999 0.499996 0.499998 Ni\n0.499997 0.000002 0.499996 Ni\n0.500000 0.499994 0.000005 Ni\n0.499999 0.499999 0.499999 Te\n0.270362 0.270370 0.270350 O\n0.267520 0.267521 0.723832 O\n0.267520 0.723848 0.267524 O\n0.723845 0.267521 0.267524 O\n0.276154 0.732477 0.732473 O\n0.732477 0.276151 0.732473 O\n0.732477 0.732477 0.276166 O\n0.729638 0.729630 0.729649 O\n",
"nsites": 14,
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"elements": [
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"Te",
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],
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"density": 4.934533923738784,
"density_atomic": 0.09337302228091647,
"volume": 149.93624130405075,
"volume_molar": 6.449551072559426,
"formula_full": "Li2 Ni3 Te1 O8",
"formula_reduced": "Li2Ni3TeO8",
"formula_anonymous": "AB2C3D8",
"energy": -85.29265034,
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"updated_at": "2021-11-28T01:36:02.101000Z",
"spacegroup": 166
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{
"id": "mp-1247597",
"created_at": "2022-09-04T14:43:10.765401Z",
"structure_string": "Sr4 Ca28 Mn28 Al4 O94\n1.0\n10.835134 -0.000179 -0.046223\n-0.000252 15.121174 -0.001011\n-0.045587 -0.000710 10.717304\nSr Ca Mn Al O\n4 28 28 4 94\ndirect\n0.014156 0.124631 0.500259 Sr\n0.485739 0.375889 0.002667 Sr\n0.239260 0.376757 0.249632 Sr\n0.261302 0.124828 0.251673 Sr\n0.019539 0.119890 0.991553 Ca\n0.023847 0.625483 0.494725 Ca\n0.023131 0.625427 0.996775 Ca\n0.524545 0.128611 0.497012 Ca\n0.525495 0.125420 0.995416 Ca\n0.522949 0.624761 0.495116 Ca\n0.521394 0.625117 0.997557 Ca\n0.477752 0.375051 0.504586 Ca\n0.476246 0.874008 0.002115 Ca\n0.479890 0.870174 0.506494 Ca\n0.974714 0.379305 0.001545 Ca\n0.978283 0.375466 0.503400 Ca\n0.977465 0.874578 0.005965 Ca\n0.974791 0.874837 0.503251 Ca\n0.227170 0.375726 0.745761 Ca\n0.227962 0.874952 0.246282 Ca\n0.228738 0.875008 0.748476 Ca\n0.729295 0.373235 0.245817 Ca\n0.728191 0.374623 0.745576 Ca\n0.731171 0.873428 0.245879 Ca\n0.727134 0.875586 0.744350 Ca\n0.271522 0.125060 0.751098 Ca\n0.273265 0.625767 0.253835 Ca\n0.272862 0.625618 0.754606 Ca\n0.767343 0.121684 0.254530 Ca\n0.772492 0.125060 0.755186 Ca\n0.772242 0.625055 0.254404 Ca\n0.772224 0.625166 0.754915 Ca\n0.001223 0.000839 0.249305 Mn\n0.997393 0.997354 0.753220 Mn\n0.999547 0.499445 0.249744 Mn\n0.999823 0.500626 0.749091 Mn\n0.498341 0.999561 0.747939 Mn\n0.502530 0.502434 0.250691 Mn\n0.500187 0.500616 0.747834 Mn\n0.250887 0.001334 0.001185 Mn\n0.248566 0.499478 0.998480 Mn\n0.249931 0.501408 0.502258 Mn\n0.751071 0.998439 0.996373 Mn\n0.745302 0.999125 0.498136 Mn\n0.751298 0.501768 0.000536 Mn\n0.750424 0.500182 0.500521 Mn\n0.249908 0.248436 0.500692 Mn\n0.249676 0.750101 0.000213 Mn\n0.250906 0.752273 0.499364 Mn\n0.754544 0.249033 0.001928 Mn\n0.747399 0.250571 0.502866 Mn\n0.749905 0.750337 0.999564 Mn\n0.750309 0.749517 0.500421 Mn\n0.001806 0.250146 0.754355 Mn\n0.000127 0.749927 0.249691 Mn\n-0.000008 0.750017 0.749959 Mn\n0.499667 0.246978 0.249479 Mn\n0.502828 0.248330 0.746762 Mn\n0.499920 0.753310 0.251280 Mn\n0.500161 0.749675 0.750589 Mn\n0.515393 0.997443 0.228791 Al\n0.230164 0.994075 0.515635 Al\n0.270262 0.245692 0.982206 Al\n0.982449 0.250323 0.269352 Al\n0.106728 0.268339 0.608506 O\n0.104106 0.770204 0.103085 O\n0.104460 0.771629 0.602875 O\n0.611923 0.264587 0.109738 O\n0.602727 0.268501 0.601057 O\n0.604572 0.772038 0.103982 O\n0.605328 0.769079 0.604760 O\n0.395847 0.233096 0.395963 O\n0.400842 0.228680 0.886452 O\n0.396439 0.730986 0.397408 O\n0.396024 0.730007 0.897015 O\n0.883121 0.233843 0.397038 O\n0.897500 0.231083 0.899167 O\n0.895584 0.729834 0.396771 O\n0.895817 0.728947 0.896673 O\n0.135681 0.237788 0.355943 O\n0.141294 0.232010 0.864431 O\n0.146536 0.730375 0.352918 O\n0.146383 0.729831 0.852789 O\n0.644345 0.229109 0.354689 O\n0.648028 0.230433 0.853391 O\n0.645974 0.730667 0.354010 O\n0.645440 0.729061 0.853780 O\n0.356167 0.262417 0.135671 O\n0.352957 0.267834 0.647422 O\n0.353858 0.770799 0.147230 O\n0.354720 0.771228 0.647137 O\n0.869872 0.270637 0.138631 O\n0.854974 0.270194 0.647758 O\n0.854111 0.770530 0.146309 O\n0.854568 0.771146 0.646797 O\n0.358085 0.487367 0.142172 O\n0.353374 0.481396 0.647859 O\n0.359877 0.981948 0.149057 O\n0.358446 0.980341 0.635410 O\n0.853859 0.479838 0.146365 O\n0.853935 0.479330 0.646885 O\n0.855383 0.980004 0.144995 O\n0.852710 0.980219 0.645929 O\n0.144164 0.011839 0.362152 O\n0.146444 0.018707 0.853608 O\n0.144270 0.521506 0.355454 O\n0.145629 0.520677 0.851873 O\n0.630406 0.020044 0.360019 O\n0.645671 0.020807 0.850743 O\n0.646049 0.521498 0.354789 O\n0.644676 0.520495 0.854507 O\n0.395564 0.020868 0.894976 O\n0.394691 0.519511 0.396063 O\n0.393404 0.519542 0.893741 O\n0.886920 0.017791 0.388832 O\n0.895089 0.017868 0.896688 O\n0.896220 0.518911 0.397155 O\n0.896418 0.519571 0.897559 O\n0.101685 0.482605 0.101789 O\n0.103378 0.480247 0.603938 O\n0.106046 0.981603 0.104873 O\n0.099957 0.978384 0.612822 O\n0.610315 0.484647 0.109200 O\n0.604158 0.481238 0.602191 O\n0.610727 0.978974 0.096995 O\n0.602304 0.978881 0.601711 O\n0.007502 0.372712 0.277056 O\n0.009567 0.375758 0.789195 O\n0.009065 0.874662 0.287999 O\n0.009655 0.873676 0.792596 O\n0.507505 0.374954 0.285177 O\n0.510749 0.374903 0.779095 O\n0.506809 0.880221 0.288332 O\n0.509976 0.874864 0.788805 O\n0.492317 0.119752 0.222627 O\n0.491235 0.124057 0.708100 O\n0.491333 0.627628 0.212903 O\n0.489672 0.625330 0.709847 O\n0.996712 0.130437 0.214543 O\n0.990186 0.124601 0.722634 O\n0.989014 0.624935 0.211240 O\n0.988931 0.625160 0.709661 O\n0.237012 0.128790 0.027758 O\n0.257358 0.118562 0.524501 O\n0.239443 0.625475 0.038173 O\n0.240863 0.626459 0.539762 O\n0.742521 0.124187 0.038690 O\n0.740867 0.124711 0.540380 O\n0.740695 0.626169 0.039350 O\n0.740810 0.625241 0.539855 O\n0.260113 0.375394 0.472478 O\n0.242225 0.369779 0.973616 O\n0.263288 0.878761 0.462662 O\n0.259992 0.875790 0.962266 O\n0.758222 0.375943 0.461772 O\n0.756217 0.375673 0.962114 O\n0.758221 0.874537 0.460402 O\n0.762073 0.874198 0.957778 O\n",
"nsites": 158,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 4.371763350075884,
"density_atomic": 0.08998282473720866,
"volume": 1755.890643146988,
"volume_molar": 6.692544691264614,
"formula_full": "Sr4 Ca28 Mn28 Al4 O94",
"formula_reduced": "Sr2Ca14Mn14Al2O47",
"formula_anonymous": "A2B2C14D14E47",
"energy": -1205.54534539,
"energy_per_atom": -7.630033831582279,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1094.26334539,
"band_gap": 0.1513,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 84.0100716,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.430000Z",
"spacegroup": 1
},
{
"id": "mp-1789447",
"created_at": "2022-09-04T14:43:10.769064Z",
"structure_string": "Ca2 Ni4 O8\n1.0\n5.222430 -0.152383 -3.109391\n-3.602090 5.107936 -0.014822\n0.000565 0.022466 6.251875\nCa Ni O\n2 4 8\ndirect\n0.249667 0.127165 0.877454 Ca\n0.750255 0.872882 0.122475 Ca\n0.499991 0.000007 0.499999 Ni\n0.500059 0.500058 0.500043 Ni\n0.000014 0.499941 0.000009 Ni\n0.999992 0.499968 0.499968 Ni\n0.049316 0.737972 0.237822 O\n0.454735 0.760893 0.688783 O\n0.452108 0.685814 0.258584 O\n0.955747 0.694027 0.689382 O\n0.547980 0.314145 0.741502 O\n0.545133 0.239062 0.311139 O\n0.044531 0.306087 0.310763 O\n0.950473 0.261979 0.762077 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Ni",
"O"
],
"chemical_system": "Ca-Ni-O",
"density": 4.495554799564471,
"density_atomic": 0.0855721091464675,
"volume": 163.60470881975374,
"volume_molar": 7.037504182224075,
"formula_full": "Ca2 Ni4 O8",
"formula_reduced": "Ca(NiO2)2",
"formula_anonymous": "AB2C4",
"energy": -89.21781953,
"energy_per_atom": -6.372701395,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.55781953,
"band_gap": 0.6595999999999997,
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"is_magnetic": true,
"total_magnetization": 4.0001554,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.226000Z",
"spacegroup": 2
},
{
"id": "mp-559144",
"created_at": "2022-09-04T14:43:10.774937Z",
"structure_string": "Ge2 Pb6 O10\n1.0\n10.634459 0.000000 0.000000\n0.000000 5.396416 0.000000\n0.000000 0.321488 5.608777\nGe Pb O\n2 6 10\ndirect\n0.243348 0.976147 0.452509 Ge\n0.743348 0.023853 0.547491 Ge\n0.001389 0.975451 0.952140 Pb\n0.501389 0.024549 0.047860 Pb\n0.747393 0.495407 0.012647 Pb\n0.516528 0.516353 0.498817 Pb\n0.016528 0.483647 0.501183 Pb\n0.247393 0.504593 0.987353 Pb\n0.407823 0.928236 0.471645 O\n0.049915 0.379332 0.904374 O\n0.161475 0.827884 0.700133 O\n0.661475 0.172116 0.299867 O\n0.907823 0.071764 0.528355 O\n0.549915 0.620668 0.095626 O\n0.209489 0.300539 0.414807 O\n0.181539 0.837198 0.194106 O\n0.709489 0.699461 0.585193 O\n0.681539 0.162802 0.805894 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ge",
"Pb",
"O"
],
"chemical_system": "Ge-O-Pb",
"density": 7.988477557160372,
"density_atomic": 0.05592210484845229,
"volume": 321.87629648024904,
"volume_molar": 10.76880202617529,
"formula_full": "Ge2 Pb6 O10",
"formula_reduced": "GePb3O5",
"formula_anonymous": "AB3C5",
"energy": -112.05567457,
"energy_per_atom": -6.225315253888889,
"energy_above_hull": null,
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"band_gap": 2.2709000000000006,
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"updated_at": "2021-11-28T01:36:08.531000Z",
"spacegroup": 4
},
{
"id": "mp-754365",
"created_at": "2022-09-04T14:43:10.779864Z",
"structure_string": "Li4 Cr4 O14\n1.0\n4.262313 3.826454 0.000000\n-4.262313 3.826454 0.000000\n0.000000 3.691187 9.273571\nLi Cr O\n4 4 14\ndirect\n0.655568 0.291885 0.490216 Li\n0.708115 0.344432 0.009784 Li\n0.291885 0.655568 0.990216 Li\n0.344432 0.708115 0.509784 Li\n0.810078 0.790214 0.207564 Cr\n0.790214 0.810078 0.707564 Cr\n0.209786 0.189922 0.292436 Cr\n0.189922 0.209786 0.792436 Cr\n0.676372 0.982213 0.116015 O\n0.930495 0.618682 0.109298 O\n0.612083 0.619241 0.359638 O\n0.982213 0.676372 0.616015 O\n0.046999 0.953001 0.250000 O\n0.618682 0.930495 0.609298 O\n0.619241 0.612083 0.859638 O\n0.380759 0.387917 0.140362 O\n0.381318 0.069505 0.390702 O\n0.953001 0.046999 0.750000 O\n0.017787 0.323628 0.383985 O\n0.387917 0.380759 0.640362 O\n0.069505 0.381318 0.890702 O\n0.323628 0.017787 0.883985 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 2.5237280603063725,
"density_atomic": 0.07272836902082405,
"volume": 302.49544017274496,
"volume_molar": 8.280318727174677,
"formula_full": "Li4 Cr4 O14",
"formula_reduced": "Li2Cr2O7",
"formula_anonymous": "A2B2C7",
"energy": -156.86662726,
"energy_per_atom": -7.130301239090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.25262726,
"band_gap": 2.378,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:36:03.075000Z",
"spacegroup": 15
}
]
}