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{
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"results": [
{
"id": "mp-1222502",
"created_at": "2022-09-04T14:43:10.292151Z",
"structure_string": "Li2 Br2 O2\n1.0\n3.826326 0.000000 0.000000\n0.000000 4.203471 0.000000\n0.000000 0.000000 6.682115\nLi Br O\n2 2 2\ndirect\n0.000000 0.758785 0.250000 Li\n0.000000 0.241215 0.750000 Li\n0.500000 0.294143 0.250000 Br\n0.500000 0.705857 0.750000 Br\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 6,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Br-Li-O",
"density": 3.178013750520517,
"density_atomic": 0.05582738432855046,
"volume": 107.47413786555578,
"volume_molar": 10.787073104767046,
"formula_full": "Li2 Br2 O2",
"formula_reduced": "LiBrO",
"formula_anonymous": "ABC",
"energy": -20.90090659,
"energy_per_atom": -3.483484431666667,
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"updated_at": "2021-11-28T01:35:58.239000Z",
"spacegroup": 51
},
{
"id": "mp-1246223",
"created_at": "2022-09-04T14:43:10.683811Z",
"structure_string": "Mn6 Co2 N6\n1.0\n6.285292 -0.543424 0.000000\n-3.622104 6.253989 0.000000\n0.000000 0.000000 3.863097\nMn Co N\n6 2 6\ndirect\n0.811152 0.682417 0.250000 Mn\n0.810072 0.128318 0.250000 Mn\n0.357139 0.178797 0.250000 Mn\n0.188848 0.317583 0.750000 Mn\n0.189928 0.871682 0.750000 Mn\n0.642861 0.821203 0.750000 Mn\n0.775859 0.388176 0.750000 Co\n0.224141 0.611824 0.250000 Co\n0.813197 0.661401 0.750000 N\n0.811411 0.151213 0.750000 N\n0.411637 0.206322 0.750000 N\n0.186803 0.338599 0.250000 N\n0.188589 0.848787 0.250000 N\n0.588363 0.793678 0.250000 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Co",
"N"
],
"chemical_system": "Co-Mn-N",
"density": 6.118897061462157,
"density_atomic": 0.09705554058662026,
"volume": 144.24730330058037,
"volume_molar": 6.204839748046482,
"formula_full": "Mn6 Co2 N6",
"formula_reduced": "Mn3CoN3",
"formula_anonymous": "AB3C3",
"energy": -122.60969570999998,
"energy_per_atom": -8.757835407857142,
"energy_above_hull": null,
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"energy_uncorrected": -120.44369571,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:03.448000Z",
"spacegroup": 63
},
{
"id": "mp-1096546",
"created_at": "2022-09-04T14:43:10.658435Z",
"structure_string": "Sc1 Ga2 Os1\n1.0\n-5.182371 5.690263 7.572201\n5.182371 -5.690263 7.572201\n5.182371 5.690263 -7.572201\nSc Ga Os\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.267466 0.267466 Ga\n0.000000 0.732534 0.732534 Ga\n0.000000 0.500000 0.500000 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Ga",
"Os"
],
"chemical_system": "Ga-Os-Sc",
"density": 0.6964836107807056,
"density_atomic": 0.0044783396269818376,
"volume": 893.1881753451976,
"volume_molar": 134.47262292740857,
"formula_full": "Sc1 Ga2 Os1",
"formula_reduced": "ScGa2Os",
"formula_anonymous": "ABC2",
"energy": -13.1577964,
"energy_per_atom": -3.2894491,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -13.1577964,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2112933,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.739000Z",
"spacegroup": 71
},
{
"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,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"Fe"
],
"chemical_system": "Fe-Mg-Ti",
"density": 2.1524623802882714,
"density_atomic": 0.04671335843049551,
"volume": 342.51444420992107,
"volume_molar": 12.891688721033196,
"formula_full": "Mg14 Ti1 Fe1",
"formula_reduced": "Mg14TiFe",
"formula_anonymous": "ABC14",
"energy": -36.74596213,
"energy_per_atom": -2.296622633125,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -36.74596213,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.3669924,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.988000Z",
"spacegroup": 187
},
{
"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": [
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"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,
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"band_gap": 0.1513,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:08.430000Z",
"spacegroup": 1
},
{
"id": "mp-1187839",
"created_at": "2022-09-04T14:43:11.386352Z",
"structure_string": "Tm2 Pu6\n1.0\n3.427441 -5.936502 0.000000\n3.427441 5.936502 0.000000\n0.000000 0.000000 5.544525\nTm Pu\n2 6\ndirect\n0.333333 0.666667 0.750000 Tm\n0.666667 0.333333 0.250000 Tm\n0.164087 0.328173 0.250000 Pu\n0.671827 0.835913 0.250000 Pu\n0.164087 0.835913 0.250000 Pu\n0.835913 0.671827 0.750000 Pu\n0.328173 0.164087 0.750000 Pu\n0.835913 0.164087 0.750000 Pu\n",
"nsites": 8,
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"elements": [
"Tm",
"Pu"
],
"chemical_system": "Pu-Tm",
"density": 13.261028961484204,
"density_atomic": 0.03545643274267156,
"volume": 225.62901513699256,
"volume_molar": 16.98462110868925,
"formula_full": "Tm2 Pu6",
"formula_reduced": "TmPu3",
"formula_anonymous": "AB3",
"energy": -93.12368156,
"energy_per_atom": -11.640460195,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:01.853000Z",
"spacegroup": 194
},
{
"id": "mp-1035434",
"created_at": "2022-09-04T14:43:10.664828Z",
"structure_string": "Li1 Mg14 Cr1 O16\n1.0\n8.520749 0.000000 0.000000\n0.000000 8.520749 0.000000\n0.000000 0.000000 4.230618\nLi Mg Cr O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.242479 0.500000 Mg\n0.000000 0.757521 0.500000 Mg\n0.500000 0.245026 0.500000 Mg\n0.500000 0.754974 0.500000 Mg\n0.242479 0.000000 0.500000 Mg\n0.245026 0.500000 0.500000 Mg\n0.757521 0.000000 0.500000 Mg\n0.754974 0.500000 0.500000 Mg\n0.243094 0.243094 0.000000 Mg\n0.243094 0.756906 0.000000 Mg\n0.756906 0.243094 0.000000 Mg\n0.756906 0.756906 0.000000 Mg\n0.500000 0.500000 0.000000 Cr\n0.260554 0.000000 0.000000 O\n0.260644 0.500000 0.000000 O\n0.739446 0.000000 0.000000 O\n0.739356 0.500000 0.000000 O\n0.251896 0.251896 0.500000 O\n0.251896 0.748104 0.500000 O\n0.748104 0.251896 0.500000 O\n0.748104 0.748104 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.260554 0.000000 O\n0.000000 0.739446 0.000000 O\n0.500000 0.260644 0.000000 O\n0.500000 0.739356 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mg",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mg-O",
"density": 3.542109410108487,
"density_atomic": 0.10418150356124592,
"volume": 307.1562504488902,
"volume_molar": 5.780431798490719,
"formula_full": "Li1 Mg14 Cr1 O16",
"formula_reduced": "LiMg14CrO16",
"formula_anonymous": "ABC14D16",
"energy": -207.49284298,
"energy_per_atom": -6.484151343125,
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"band_gap": 1.9911000000000003,
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"updated_at": "2021-11-28T01:36:17.925000Z",
"spacegroup": 123
},
{
"id": "mp-1216936",
"created_at": "2022-09-04T14:43:10.670949Z",
"structure_string": "U4 Te1 Se7\n1.0\n4.170615 0.000000 0.000000\n0.000000 7.613506 0.000000\n0.000000 0.069483 9.156242\nU Te Se\n4 1 7\ndirect\n0.500000 0.764263 0.139771 U\n0.500000 0.255547 0.369840 U\n0.000000 0.222464 0.865295 U\n0.000000 0.753057 0.621929 U\n0.500000 0.535717 0.836960 Te\n0.500000 0.638073 0.432593 Se\n0.500000 0.144151 0.070365 Se\n0.000000 0.359435 0.568019 Se\n0.000000 0.853150 0.932215 Se\n0.500000 0.030719 0.664293 Se\n0.000000 0.471892 0.163723 Se\n0.000000 0.971531 0.334998 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Te",
"Se"
],
"chemical_system": "Se-Te-U",
"density": 9.323588715795536,
"density_atomic": 0.04127424979837262,
"volume": 290.7381735251586,
"volume_molar": 14.590551710615086,
"formula_full": "U4 Te1 Se7",
"formula_reduced": "U4TeSe7",
"formula_anonymous": "AB4C7",
"energy": -89.13009219999999,
"energy_per_atom": -7.4275076833333324,
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"updated_at": "2021-11-28T01:36:01.097000Z",
"spacegroup": 6
},
{
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{
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{
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"structure_string": "Eu6 Mg7 H26\n1.0\n2.767185 8.893571 0.000000\n-2.767185 8.893571 0.000000\n0.000000 7.007214 8.935568\nEu Mg H\n6 7 26\ndirect\n0.646498 0.646498 0.089193 Eu\n0.353502 0.353502 0.910807 Eu\n0.340192 0.340192 0.402640 Eu\n0.659808 0.659808 0.597360 Eu\n0.148161 0.148161 0.346540 Eu\n0.851839 0.851839 0.653460 Eu\n0.777406 0.777406 0.211753 Mg\n0.222594 0.222594 0.788247 Mg\n0.015963 0.015963 0.720296 Mg\n0.984037 0.984037 0.279704 Mg\n0.744440 0.255560 0.000000 Mg\n0.255560 0.744440 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.506037 0.997958 0.120489 H\n0.002042 0.493963 0.879511 H\n0.493963 0.002042 0.879511 H\n0.997958 0.506037 0.120489 H\n0.013600 0.491969 0.640193 H\n0.508031 0.986400 0.359807 H\n0.986400 0.508031 0.359807 H\n0.491969 0.013600 0.640193 H\n0.791562 0.279589 0.573537 H\n0.720411 0.208438 0.426463 H\n0.208438 0.720411 0.426463 H\n0.279589 0.791562 0.573537 H\n0.728756 0.294074 0.819903 H\n0.705926 0.271244 0.180097 H\n0.271244 0.705926 0.180097 H\n0.294074 0.728756 0.819903 H\n0.882327 0.882327 0.829426 H\n0.117673 0.117673 0.170574 H\n0.154046 0.154046 0.581459 H\n0.845954 0.845954 0.418541 H\n0.402659 0.402659 0.082560 H\n0.597341 0.597341 0.917440 H\n0.911481 0.911481 0.071135 H\n0.088519 0.088519 0.928865 H\n0.627941 0.627941 0.321284 H\n0.372059 0.372059 0.678716 H\n",
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{
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]
}