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{
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"results": [
{
"id": "mp-756438",
"created_at": "2022-09-04T14:46:17.256339Z",
"structure_string": "Mn3 Ni3 Te2 O16\n1.0\n5.881179 0.039924 -0.086128\n-2.906015 5.033234 0.000022\n-0.138191 -0.079735 9.189316\nMn Ni Te O\n3 3 2 16\ndirect\n0.171663 0.833995 0.211311 Mn\n0.171672 0.337684 0.211306 Mn\n0.337077 0.168538 0.713312 Mn\n0.662043 0.831044 0.210787 Ni\n0.832484 0.663802 0.710223 Ni\n0.832492 0.168702 0.710230 Ni\n0.342997 0.671503 0.490228 Te\n0.672776 0.336399 0.984865 Te\n0.178744 0.833818 0.596194 O\n0.039864 0.519925 0.336631 O\n0.313945 0.656988 0.107826 O\n0.015815 0.007913 0.305143 O\n0.008483 0.004247 0.802721 O\n0.178743 0.344929 0.596196 O\n0.467403 0.961693 0.346375 O\n0.467421 0.505753 0.346370 O\n0.342150 0.171080 0.101745 O\n0.675376 0.837701 0.592047 O\n0.501123 0.469051 0.846730 O\n0.501141 0.032085 0.846730 O\n0.657318 0.328666 0.614141 O\n0.835396 0.663193 0.095205 O\n0.958469 0.479260 0.844203 O\n0.835403 0.172231 0.095201 O\n",
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],
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"volume": 273.0024494553907,
"volume_molar": 6.850246576854785,
"formula_full": "Mn3 Ni3 Te2 O16",
"formula_reduced": "Mn3Ni3(TeO8)2",
"formula_anonymous": "A2B3C3D16",
"energy": -164.29671511,
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"updated_at": "2021-11-28T01:37:34.026000Z",
"spacegroup": 8
},
{
"id": "mp-756439",
"created_at": "2022-09-04T14:44:31.140723Z",
"structure_string": "Sr2 La2 Br10\n1.0\n4.411742 0.000000 0.000000\n0.000000 7.964401 0.000000\n0.000000 0.806149 13.942607\nSr La Br\n2 2 10\ndirect\n0.750000 0.542977 0.646894 Sr\n0.250000 0.457023 0.353106 Sr\n0.250000 0.950386 0.839847 La\n0.750000 0.049614 0.160153 La\n0.750000 0.953376 0.685363 Br\n0.250000 0.851324 0.064563 Br\n0.250000 0.696937 0.521776 Br\n0.750000 0.674110 0.878436 Br\n0.750000 0.683067 0.260782 Br\n0.250000 0.316933 0.739218 Br\n0.250000 0.325890 0.121564 Br\n0.750000 0.303063 0.478224 Br\n0.750000 0.148676 0.935437 Br\n0.250000 0.046624 0.314637 Br\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Br-La-Sr",
"density": 4.244023298246201,
"density_atomic": 0.028577275688478815,
"volume": 489.8997424602033,
"volume_molar": 21.07318005273638,
"formula_full": "Sr2 La2 Br10",
"formula_reduced": "SrLaBr5",
"formula_anonymous": "ABC5",
"energy": -63.289937390000006,
"energy_per_atom": -4.520709813571429,
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"energy_uncorrected": -57.94993739,
"band_gap": 2.5607,
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"total_magnetization": 0.0021261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.286000Z",
"spacegroup": 11
},
{
"id": "mp-756440",
"created_at": "2022-09-04T14:47:07.542477Z",
"structure_string": "Er4 Pt4 O14\n1.0\n0.000000 5.118363 5.118363\n5.118363 0.000000 5.118363\n5.118363 5.118363 0.000000\nEr Pt O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Er\n0.625000 0.625000 0.625000 Er\n0.625000 0.125000 0.625000 Er\n0.125000 0.625000 0.625000 Er\n0.625000 0.125000 0.125000 Pt\n0.125000 0.125000 0.125000 Pt\n0.125000 0.625000 0.125000 Pt\n0.125000 0.125000 0.625000 Pt\n0.032369 0.467631 0.467631 O\n0.782369 0.782369 0.217631 O\n0.782369 0.217631 0.217631 O\n0.750000 0.750000 0.750000 O\n0.032369 0.467631 0.032369 O\n0.467631 0.032369 0.467631 O\n0.032369 0.032369 0.467631 O\n0.500000 0.500000 0.500000 O\n0.217631 0.217631 0.782369 O\n0.217631 0.782369 0.217631 O\n0.782369 0.217631 0.782369 O\n0.467631 0.032369 0.032369 O\n0.467631 0.467631 0.032369 O\n0.217631 0.782369 0.782369 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Er",
"Pt",
"O"
],
"chemical_system": "Er-O-Pt",
"density": 10.361345836735403,
"density_atomic": 0.08203504776220326,
"volume": 268.17806047693017,
"volume_molar": 7.340936495163029,
"formula_full": "Er4 Pt4 O14",
"formula_reduced": "Er2Pt2O7",
"formula_anonymous": "A2B2C7",
"energy": -166.34327495,
"energy_per_atom": -7.561057952272727,
"energy_above_hull": null,
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"energy_uncorrected": -156.72527495,
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"total_magnetization": 1.57e-05,
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"updated_at": "2021-11-28T01:37:53.619000Z",
"spacegroup": 227
},
{
"id": "mp-756441",
"created_at": "2022-09-04T14:43:07.885612Z",
"structure_string": "Li4 Fe2 P2 C2 O14\n1.0\n5.063679 0.000000 0.000000\n-0.319522 6.417889 0.000000\n-0.885097 -0.975022 8.403021\nLi Fe P C O\n4 2 2 2 14\ndirect\n0.307638 0.017949 0.721825 Li\n0.644803 0.574717 0.220675 Li\n0.801907 0.745079 0.889444 Li\n0.755097 0.139460 0.221938 Li\n0.217134 0.845616 0.315921 Fe\n0.842093 0.359723 0.638941 Fe\n0.297192 0.354025 0.399175 P\n0.761132 0.847920 0.550723 P\n0.333796 0.849700 0.030339 C\n0.713912 0.335767 0.917688 C\n0.087672 0.838758 0.061855 O\n0.181285 0.415526 0.556302 O\n0.141604 0.152157 0.310459 O\n0.280419 0.533727 0.290431 O\n0.410379 0.841837 0.893232 O\n0.464260 0.899401 0.516139 O\n0.552230 0.258843 0.793796 O\n0.510903 0.865876 0.159483 O\n0.600175 0.311451 0.427927 O\n0.667323 0.330496 0.061889 O\n0.778289 0.673262 0.661021 O\n0.869047 0.773556 0.390035 O\n0.933496 0.429206 0.881089 O\n0.929502 0.044510 0.634838 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.7327656110537597,
"density_atomic": 0.08788553978931242,
"volume": 273.08246678048613,
"volume_molar": 6.852254391833798,
"formula_full": "Li4 Fe2 P2 C2 O14",
"formula_reduced": "Li2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -174.24720137,
"energy_per_atom": -7.260300057083334,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:59.824000Z",
"spacegroup": 1
},
{
"id": "mp-756442",
"created_at": "2022-09-04T14:41:30.199619Z",
"structure_string": "Mg2 Co4 O8\n1.0\n0.000000 4.081961 4.081961\n4.081961 0.000000 4.081961\n4.081961 4.081961 0.000000\nMg Co O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.125000 0.125000 0.125000 Co\n0.625000 0.125000 0.125000 Co\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.889267 0.889267 0.889267 O\n0.917802 0.360733 0.360733 O\n0.360733 0.917802 0.360733 O\n0.360733 0.360733 0.917802 O\n0.889267 0.332198 0.889267 O\n0.889267 0.889267 0.332198 O\n0.332198 0.889267 0.889267 O\n0.360733 0.360733 0.360733 O\n",
"nsites": 14,
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"elements": [
"Mg",
"Co",
"O"
],
"chemical_system": "Co-Mg-O",
"density": 5.033451492774075,
"density_atomic": 0.10291803527783194,
"volume": 136.0305796958362,
"volume_molar": 5.851394989948026,
"formula_full": "Mg2 Co4 O8",
"formula_reduced": "Mg(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -97.0742944,
"energy_per_atom": -6.933878171428572,
"energy_above_hull": null,
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"energy_uncorrected": -85.0262944,
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"updated_at": "2021-11-28T01:35:22.917000Z",
"spacegroup": 227
},
{
"id": "mp-756443",
"created_at": "2022-09-04T14:45:14.753228Z",
"structure_string": "Er4 Ti2 O10\n1.0\n2.633259 5.816724 0.000000\n-2.633259 5.816724 0.000000\n0.000000 3.028592 6.887262\nEr Ti O\n4 2 10\ndirect\n0.371638 0.353876 0.751243 Er\n0.647063 0.631951 0.748088 Er\n0.353876 0.371638 0.251243 Er\n0.631951 0.647063 0.248088 Er\n0.006063 0.995470 0.490988 Ti\n0.995470 0.006063 0.990988 Ti\n0.975618 0.686348 0.639567 O\n0.248002 0.610317 0.955806 O\n0.610317 0.248002 0.455806 O\n0.315149 0.025912 0.859418 O\n0.686348 0.975618 0.139567 O\n0.831057 0.170714 0.752949 O\n0.391880 0.753986 0.543323 O\n0.753986 0.391880 0.043323 O\n0.025912 0.315149 0.359418 O\n0.170714 0.831057 0.252949 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Er",
"Ti",
"O"
],
"chemical_system": "Er-O-Ti",
"density": 7.278323884691298,
"density_atomic": 0.07583528934193476,
"volume": 210.98356898010087,
"volume_molar": 7.941079690283357,
"formula_full": "Er4 Ti2 O10",
"formula_reduced": "Er2TiO5",
"formula_anonymous": "AB2C5",
"energy": -144.57833354000002,
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"updated_at": "2021-11-28T01:36:54.122000Z",
"spacegroup": 9
},
{
"id": "mp-756444",
"created_at": "2022-09-04T14:42:45.267799Z",
"structure_string": "Ca2 Ti6 N2 O11\n1.0\n3.755521 0.000000 0.000000\n-1.842216 7.496114 0.000000\n-0.023947 -1.873517 9.414337\nCa Ti N O\n2 6 2 11\ndirect\n0.544279 0.103767 0.730779 Ca\n0.479498 0.935367 0.199168 Ca\n0.125972 0.251988 0.065582 Ti\n0.160642 0.320278 0.434672 Ti\n0.238578 0.476499 0.747500 Ti\n0.774358 0.551932 0.242979 Ti\n0.834415 0.673191 0.569980 Ti\n0.889713 0.780487 0.892898 Ti\n0.293863 0.590197 0.587548 N\n0.936389 0.876094 0.727858 N\n0.060098 0.110810 0.308979 O\n0.122572 0.239650 0.610105 O\n0.142594 0.284887 0.886633 O\n0.639608 0.280199 0.111682 O\n0.698043 0.396366 0.425228 O\n0.753238 0.505737 0.772618 O\n0.235418 0.473986 0.241102 O\n0.356559 0.713905 0.899188 O\n0.843164 0.692571 0.116504 O\n0.866962 0.751421 0.399347 O\n0.995967 0.999741 0.029533 O\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Ca-N-O-Ti",
"density": 3.579863447189902,
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"volume": 265.0306598775039,
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"formula_full": "Ca2 Ti6 N2 O11",
"formula_reduced": "Ca2Ti6N2O11",
"formula_anonymous": "A2B2C6D11",
"energy": -188.62659599,
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"updated_at": "2021-11-28T01:35:49.721000Z",
"spacegroup": 1
},
{
"id": "mp-756446",
"created_at": "2022-09-04T14:44:31.051991Z",
"structure_string": "Li5 Ni5 O10\n1.0\n5.041221 0.168601 -0.006930\n-1.047776 4.952213 -0.062658\n-1.732890 -2.565310 6.886895\nLi Ni O\n5 5 10\ndirect\n0.205052 0.911427 0.409195 Li\n0.389232 0.282494 0.782665 Li\n0.500000 0.500000 0.500000 Li\n0.610768 0.717506 0.217335 Li\n0.794948 0.088573 0.590805 Li\n0.100094 0.695875 0.696390 Ni\n0.000000 0.500000 0.000000 Ni\n0.698949 0.895194 0.898535 Ni\n0.301051 0.104806 0.101465 Ni\n0.899906 0.304125 0.303610 Ni\n0.058434 0.107296 0.861989 O\n0.326961 0.715431 0.948658 O\n0.130359 0.305204 0.539837 O\n0.226461 0.475909 0.230369 O\n0.442766 0.886623 0.663476 O\n0.557234 0.113377 0.336524 O\n0.773539 0.524091 0.769631 O\n0.869641 0.694796 0.460163 O\n0.673039 0.284569 0.051342 O\n0.941566 0.892704 0.138011 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.705261074967116,
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"volume": 172.2792212951798,
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"formula_full": "Li5 Ni5 O10",
"formula_reduced": "LiNiO2",
"formula_anonymous": "ABC2",
"energy": -117.2751214,
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"updated_at": "2021-11-28T01:36:41.656000Z",
"spacegroup": 2
},
{
"id": "mp-756447",
"created_at": "2022-09-04T14:45:41.223378Z",
"structure_string": "Ti3 Mn3 Te2 O16\n1.0\n3.007700 5.402753 0.000000\n-3.007700 5.402753 0.000000\n0.000000 0.460032 9.274832\nTi Mn Te O\n3 3 2 16\ndirect\n0.338721 0.837390 0.792986 Ti\n0.837390 0.338721 0.792986 Ti\n0.166466 0.166466 0.285450 Ti\n0.830711 0.830711 0.797279 Mn\n0.169144 0.662226 0.295719 Mn\n0.662226 0.169144 0.295719 Mn\n0.670637 0.670637 0.512555 Te\n0.335251 0.335251 0.012980 Te\n0.367356 0.836472 0.395870 O\n0.526134 0.526134 0.654170 O\n0.645664 0.645664 0.897375 O\n0.012406 0.012406 0.708635 O\n0.003635 0.003635 0.209701 O\n0.836472 0.367356 0.395870 O\n0.507040 0.948711 0.649807 O\n0.948711 0.507040 0.649807 O\n0.183385 0.183385 0.892061 O\n0.832331 0.832331 0.408017 O\n0.039942 0.461405 0.147480 O\n0.461405 0.039942 0.147480 O\n0.329182 0.329182 0.387223 O\n0.186267 0.648561 0.900233 O\n0.469229 0.469229 0.154936 O\n0.648561 0.186267 0.900233 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.515109671171311,
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"volume": 301.4294467217284,
"volume_molar": 7.563543989029872,
"formula_full": "Ti3 Mn3 Te2 O16",
"formula_reduced": "Ti3Mn3(TeO8)2",
"formula_anonymous": "A2B3C3D16",
"energy": -192.35683312,
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"updated_at": "2021-11-28T01:37:03.337000Z",
"spacegroup": 8
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{
"id": "mp-756448",
"created_at": "2022-09-04T14:41:15.767943Z",
"structure_string": "La4 Mg4 I20\n1.0\n4.357091 0.000000 0.000000\n0.000000 15.225452 0.000000\n0.000000 0.000000 17.525560\nLa Mg I\n4 4 20\ndirect\n0.750000 0.744307 0.155999 La\n0.250000 0.244307 0.344001 La\n0.750000 0.755693 0.655999 La\n0.250000 0.255693 0.844001 La\n0.750000 0.238133 0.092172 Mg\n0.250000 0.738133 0.407828 Mg\n0.750000 0.261867 0.592172 Mg\n0.250000 0.761867 0.907828 Mg\n0.250000 0.344683 0.025593 I\n0.250000 0.863115 0.052428 I\n0.250000 0.593926 0.153790 I\n0.250000 0.135937 0.161537 I\n0.750000 0.349442 0.232911 I\n0.250000 0.849442 0.267089 I\n0.750000 0.635937 0.338463 I\n0.750000 0.093926 0.346210 I\n0.750000 0.363115 0.447572 I\n0.750000 0.844683 0.474407 I\n0.250000 0.155317 0.525593 I\n0.250000 0.636885 0.552428 I\n0.250000 0.906074 0.653790 I\n0.250000 0.364063 0.661537 I\n0.750000 0.150558 0.732911 I\n0.250000 0.650558 0.767089 I\n0.750000 0.864063 0.838463 I\n0.750000 0.406074 0.846210 I\n0.750000 0.136885 0.947572 I\n0.750000 0.655317 0.974407 I\n",
"nsites": 28,
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"elements": [
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"I"
],
"chemical_system": "I-La-Mg",
"density": 4.5575119894190586,
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"volume": 1162.6225145600458,
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"formula_full": "La4 Mg4 I20",
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