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"results": [
{
"id": "mp-1245046",
"created_at": "2022-09-04T14:42:01.699372Z",
"structure_string": "Ga50 N50\n1.0\n11.806677 0.150982 0.163350\n0.140906 11.855036 0.383672\n0.154919 0.377080 11.333906\nGa N\n50 50\ndirect\n0.041534 0.939263 0.481230 Ga\n0.056324 0.837061 0.220810 Ga\n0.825067 0.847305 0.927531 Ga\n0.197640 0.909128 0.810701 Ga\n0.161938 0.094948 0.119524 Ga\n0.233552 0.520232 0.768753 Ga\n0.609301 0.773961 0.755092 Ga\n0.934969 0.080096 0.220971 Ga\n0.352993 0.163621 0.573464 Ga\n0.453314 0.094059 0.121688 Ga\n0.414573 0.893158 0.679498 Ga\n0.327621 0.074099 0.870432 Ga\n0.530192 0.338721 0.118665 Ga\n0.796407 0.340909 0.297092 Ga\n0.121392 0.209273 0.381156 Ga\n0.687058 0.054572 0.898212 Ga\n0.215208 0.007952 0.583229 Ga\n0.503320 0.510289 0.824087 Ga\n0.146839 0.754684 0.664518 Ga\n0.901912 0.190784 0.438058 Ga\n0.784632 0.927164 0.447919 Ga\n0.488413 0.399304 0.554908 Ga\n0.897980 0.539603 0.435781 Ga\n0.865973 0.143172 0.984496 Ga\n0.325768 0.307188 0.340563 Ga\n0.368676 0.752841 0.883885 Ga\n0.933339 0.590718 0.170352 Ga\n0.090462 0.374917 0.195573 Ga\n0.538084 0.886959 0.309547 Ga\n0.676250 0.150753 0.117616 Ga\n0.888541 0.350188 0.839489 Ga\n0.764820 0.225441 0.635181 Ga\n0.504166 0.085264 0.720363 Ga\n0.003693 0.711808 0.436522 Ga\n0.333903 0.883279 0.085860 Ga\n0.014892 0.511674 0.714969 Ga\n0.753840 0.531811 0.701761 Ga\n0.873012 0.766895 0.690346 Ga\n0.895158 0.628720 0.939968 Ga\n0.772700 0.797708 0.213690 Ga\n0.677301 0.428959 0.463618 Ga\n0.731387 0.403490 0.015675 Ga\n0.007557 0.953080 0.963039 Ga\n0.330853 0.315784 0.756804 Ga\n0.584648 0.892179 0.014399 Ga\n0.394367 0.675907 0.623996 Ga\n0.277541 0.841919 0.436723 Ga\n0.634023 0.693501 0.499130 Ga\n0.611364 0.306233 0.810293 Ga\n0.651459 0.658629 0.966497 Ga\n0.601632 0.168174 0.456913 N\n0.316234 0.348647 0.961987 N\n0.396923 0.049551 0.379876 N\n0.993289 0.799019 0.581033 N\n0.120435 0.818574 0.373309 N\n0.890421 0.610836 0.759500 N\n0.484123 0.380511 0.726975 N\n0.633160 0.605601 0.790616 N\n0.753669 0.021286 0.201124 N\n0.281010 0.557916 0.116174 N\n0.575393 0.388636 0.954175 N\n0.529480 0.771762 0.919603 N\n0.173243 0.519901 0.417586 N\n0.754467 0.557219 0.525741 N\n0.043408 0.286680 0.637271 N\n0.960787 0.025285 0.712413 N\n0.072117 0.188828 0.216412 N\n0.639216 0.561748 0.278130 N\n0.374682 0.307687 0.500650 N\n0.716474 0.795026 0.056061 N\n0.110407 0.729883 0.083448 N\n0.098062 0.751490 0.983938 N\n0.272183 0.315174 0.046334 N\n0.045819 0.975699 0.129554 N\n0.377055 0.672434 0.306103 N\n0.367157 0.607985 0.803027 N\n0.756380 0.363377 0.734467 N\n0.484435 0.927445 0.147353 N\n0.404605 0.588291 0.347327 N\n0.139778 0.522356 0.933905 N\n0.590328 0.553266 0.195383 N\n0.918676 0.024516 0.400313 N\n0.713447 0.945199 0.281326 N\n0.216270 0.516061 0.504597 N\n0.306818 0.061586 0.047009 N\n0.922636 0.740774 0.253912 N\n0.357533 0.593505 0.069310 N\n0.063021 0.480032 0.982257 N\n0.095908 0.179392 0.950305 N\n0.904099 0.466640 0.287380 N\n0.699381 0.310823 0.160311 N\n0.605504 0.154912 0.360162 N\n0.371575 0.110617 0.299533 N\n0.135890 0.261504 0.638615 N\n0.907915 0.103074 0.732057 N\n0.645121 0.154071 0.757640 N\n0.756660 0.842008 0.772728 N\n0.105997 0.248957 0.877326 N\n0.407762 0.357151 0.212163 N\n0.768028 0.555309 0.024300 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 4.388335575388051,
"density_atomic": 0.06312497129748489,
"volume": 1584.1591361481435,
"volume_molar": 9.540029304124124,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -563.4648252999999,
"energy_per_atom": -5.634648252999999,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -545.4148253,
"band_gap": 0.0411999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.441000Z",
"spacegroup": 1
},
{
"id": "mp-633538",
"created_at": "2022-09-04T14:41:59.596713Z",
"structure_string": "B18 C2\n1.0\n4.312208 0.000000 0.000000\n0.796420 4.769285 0.000000\n1.031018 0.448374 7.287323\nB C\n18 2\ndirect\n0.976314 0.251962 0.690773 B\n0.908635 0.638957 0.607367 B\n0.169941 0.130137 0.044829 B\n0.377308 0.571037 0.176704 B\n0.810217 0.770580 0.363365 B\n0.222699 0.701756 0.432159 B\n0.850708 0.974150 0.141063 B\n0.375987 0.931946 0.855237 B\n0.216217 0.618281 0.864302 B\n0.748170 0.960025 0.718431 B\n0.805341 0.618285 0.154189 B\n0.564657 0.125763 0.290585 B\n0.385727 0.107125 0.631088 B\n0.599244 0.468039 0.346413 B\n0.527247 0.893541 0.061369 B\n0.272561 0.473062 0.656657 B\n0.663448 0.349231 0.567803 B\n0.974412 0.003157 0.892334 B\n0.141675 0.461555 0.057846 C\n0.409493 0.951411 0.447487 C\n",
"nsites": 20,
"nelements": 2,
"elements": [
"B",
"C"
],
"chemical_system": "B-C",
"density": 2.422237925198366,
"density_atomic": 0.1334470568009599,
"volume": 149.87217012834216,
"volume_molar": 4.512756522597719,
"formula_full": "B18 C2",
"formula_reduced": "B9C",
"formula_anonymous": "AB9",
"energy": -132.3871163,
"energy_per_atom": -6.6193558150000005,
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"energy_uncorrected": -132.3871163,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.619000Z",
"spacegroup": 1
},
{
"id": "mp-618813",
"created_at": "2022-09-04T14:42:09.545361Z",
"structure_string": "Gd4 Br6\n1.0\n2.007949 8.292012 0.000000\n-2.007949 8.292012 0.000000\n0.000000 5.274016 9.507374\nGd Br\n4 6\ndirect\n0.134032 0.134032 0.713034 Gd\n0.417244 0.417244 0.951942 Gd\n0.582756 0.582756 0.048058 Gd\n0.865968 0.865968 0.286966 Gd\n0.952286 0.952286 0.730582 Br\n0.047714 0.047714 0.269418 Br\n0.770867 0.770867 0.118972 Br\n0.229133 0.229133 0.881028 Br\n0.340462 0.340462 0.512092 Br\n0.659538 0.659538 0.487908 Br\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Gd",
"Br"
],
"chemical_system": "Br-Gd",
"density": 5.813689648651067,
"density_atomic": 0.03158615963857755,
"volume": 316.59436013824757,
"volume_molar": 19.0657580057466,
"formula_full": "Gd4 Br6",
"formula_reduced": "Gd2Br3",
"formula_anonymous": "A2B3",
"energy": -84.59324944,
"energy_per_atom": -8.459324943999999,
"energy_above_hull": null,
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"energy_uncorrected": -81.38924943999999,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.266000Z",
"spacegroup": 12
},
{
"id": "mp-1186902",
"created_at": "2022-09-04T14:41:59.166452Z",
"structure_string": "Re3 Ir1\n1.0\n3.906077 0.000000 0.000000\n0.000000 3.906077 0.000000\n0.000000 0.000000 3.906077\nRe Ir\n3 1\ndirect\n0.000000 0.500000 0.500000 Re\n0.500000 0.000000 0.500000 Re\n0.500000 0.500000 0.000000 Re\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Re",
"Ir"
],
"chemical_system": "Ir-Re",
"density": 20.920542439976263,
"density_atomic": 0.06711778114193961,
"volume": 59.59672581459247,
"volume_molar": 8.972496792265039,
"formula_full": "Re3 Ir1",
"formula_reduced": "Re3Ir",
"formula_anonymous": "AB3",
"energy": -46.59535412,
"energy_per_atom": -11.64883853,
"energy_above_hull": null,
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"energy_uncorrected": -46.59535412,
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"total_magnetization": 2.98e-05,
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"updated_at": "2021-11-28T01:35:38.865000Z",
"spacegroup": 221
},
{
"id": "mp-1186842",
"created_at": "2022-09-04T14:42:06.314745Z",
"structure_string": "Rb3 Cr1\n1.0\n-3.148830 3.148830 6.063916\n3.148830 -3.148830 6.063916\n3.148830 3.148830 -6.063916\nRb Cr\n3 1\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Cr\n",
"nsites": 4,
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"elements": [
"Rb",
"Cr"
],
"chemical_system": "Cr-Rb",
"density": 2.129370170351704,
"density_atomic": 0.016632150052687665,
"volume": 240.4980707442344,
"volume_molar": 36.207830863255445,
"formula_full": "Rb3 Cr1",
"formula_reduced": "Rb3Cr",
"formula_anonymous": "AB3",
"energy": -9.75912714,
"energy_per_atom": -2.439781785,
"energy_above_hull": null,
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"energy_uncorrected": -9.75912714,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:33.936000Z",
"spacegroup": 139
},
{
"id": "mp-1192854",
"created_at": "2022-09-04T14:41:59.841635Z",
"structure_string": "Y6 Zn23\n1.0\n0.000000 6.350293 6.350293\n6.350293 0.000000 6.350293\n6.350293 6.350293 0.000000\nY Zn\n6 23\ndirect\n0.708088 0.708088 0.291912 Y\n0.291912 0.708088 0.291912 Y\n0.708088 0.291912 0.291912 Y\n0.291912 0.291912 0.708088 Y\n0.708088 0.291912 0.708088 Y\n0.291912 0.708088 0.708088 Y\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.877116 0.877116 0.368653 Zn\n0.877116 0.368653 0.877116 Zn\n0.368653 0.877116 0.877116 Zn\n0.877116 0.877116 0.877116 Zn\n0.122884 0.122884 0.631347 Zn\n0.122884 0.631347 0.122884 Zn\n0.631347 0.122884 0.122884 Zn\n0.122884 0.122884 0.122884 Zn\n0.671838 0.671838 0.984486 Zn\n0.671838 0.984486 0.671838 Zn\n0.984486 0.671838 0.671838 Zn\n0.671838 0.671838 0.671838 Zn\n0.328162 0.328162 0.015514 Zn\n0.328162 0.015514 0.328162 Zn\n0.015514 0.328162 0.328162 Zn\n0.328162 0.328162 0.328162 Zn\n",
"nsites": 29,
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"elements": [
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"chemical_system": "Y-Zn",
"density": 6.607061360184779,
"density_atomic": 0.056622196219592136,
"volume": 512.1666402258971,
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"formula_full": "Y6 Zn23",
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"energy": -77.20872753,
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"spacegroup": 225
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{
"id": "mp-1183231",
"created_at": "2022-09-04T14:42:07.650601Z",
"structure_string": "B2 Ru6\n1.0\n2.661136 -4.609223 0.000000\n2.661136 4.609223 0.000000\n0.000000 0.000000 4.062125\nB Ru\n2 6\ndirect\n0.333333 0.666667 0.750000 B\n0.666667 0.333333 0.250000 B\n0.174641 0.349281 0.250000 Ru\n0.650719 0.825359 0.250000 Ru\n0.174641 0.825359 0.250000 Ru\n0.825359 0.650719 0.750000 Ru\n0.349281 0.174641 0.750000 Ru\n0.825359 0.174641 0.750000 Ru\n",
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"density": 10.46549358456595,
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"volume": 99.650175888847,
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"formula_full": "B2 Ru6",
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"energy": -65.27707046,
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"updated_at": "2021-11-28T01:35:42.533000Z",
"spacegroup": 194
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{
"id": "mp-570451",
"created_at": "2022-09-04T14:42:06.946818Z",
"structure_string": "Nb4 Te6\n1.0\n1.851668 7.630620 0.000000\n-1.851668 7.630620 0.000000\n0.000000 5.870123 8.895236\nNb Te\n4 6\ndirect\n0.333586 0.333586 0.881351 Nb\n0.666414 0.666414 0.118649 Nb\n0.243879 0.243879 0.626104 Nb\n0.756121 0.756121 0.373896 Nb\n0.589012 0.589012 0.677597 Te\n0.128811 0.128811 0.956358 Te\n0.877126 0.877126 0.649167 Te\n0.122874 0.122874 0.350833 Te\n0.410988 0.410988 0.322403 Te\n0.871189 0.871189 0.043642 Te\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Nb",
"Te"
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"density": 7.5125136843922,
"density_atomic": 0.03978227193184208,
"volume": 251.36824807624706,
"volume_molar": 15.13774972509759,
"formula_full": "Nb4 Te6",
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"formula_anonymous": "A2B3",
"energy": -66.02514068,
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"updated_at": "2021-11-28T01:35:38.284000Z",
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{
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{
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