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{
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"results": [
{
"id": "mp-19836",
"created_at": "2022-09-04T14:44:00.542644Z",
"structure_string": "Tb3 Tl1 C1\n1.0\n5.640493 0.000000 0.000000\n0.000000 5.640493 0.000000\n0.000000 0.000000 5.640493\nTb Tl C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.500000 0.000000 0.500000 Tb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 C\n",
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"density_atomic": 0.02786241846308315,
"volume": 179.4531945109089,
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"formula_full": "Tb3 Tl1 C1",
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{
"id": "mp-9929",
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"structure_string": "Zr2 Cu2 Si2 As2\n1.0\n3.679590 0.000000 0.000000\n0.000000 3.679590 0.000000\n0.000000 0.000000 9.670232\nZr Cu Si As\n2 2 2 2\ndirect\n0.000000 0.500000 0.777869 Zr\n0.500000 0.000000 0.222131 Zr\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.321319 As\n0.500000 0.000000 0.678681 As\n",
"nsites": 8,
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"elements": [
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"Si",
"As"
],
"chemical_system": "As-Cu-Si-Zr",
"density": 6.538643711325565,
"density_atomic": 0.0611018322771093,
"volume": 130.92897057028281,
"volume_molar": 9.855908629201757,
"formula_full": "Zr2 Cu2 Si2 As2",
"formula_reduced": "ZrCuSiAs",
"formula_anonymous": "ABCD",
"energy": -50.19754227,
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"band_gap": 0.0,
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"total_magnetization": 8.39e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.447000Z",
"spacegroup": 129
},
{
"id": "mp-669547",
"created_at": "2022-09-04T14:44:00.472813Z",
"structure_string": "Re16 Si8\n1.0\n10.027594 0.000000 0.000000\n0.000000 5.858511 0.000000\n0.000000 0.404684 5.959204\nRe Si\n16 8\ndirect\n0.069586 0.424052 0.809663 Re\n0.569586 0.575948 0.690337 Re\n0.169389 0.388152 0.401926 Re\n0.531702 0.883607 0.325151 Re\n0.690459 0.262457 0.416701 Re\n0.468298 0.116393 0.674849 Re\n0.430414 0.424052 0.309663 Re\n0.309541 0.737543 0.583299 Re\n0.809541 0.262457 0.916701 Re\n0.669389 0.611848 0.098074 Re\n0.968298 0.883607 0.825151 Re\n0.031702 0.116393 0.174849 Re\n0.190459 0.737543 0.083299 Re\n0.830611 0.611848 0.598074 Re\n0.930414 0.575948 0.190337 Re\n0.330611 0.388152 0.901926 Re\n0.296838 0.058240 0.265792 Si\n0.065203 0.785313 0.472400 Si\n0.934797 0.214687 0.527600 Si\n0.434797 0.785313 0.972400 Si\n0.796838 0.941760 0.234208 Si\n0.703162 0.941760 0.734208 Si\n0.203162 0.058240 0.765792 Si\n0.565203 0.214687 0.027600 Si\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Re",
"Si"
],
"chemical_system": "Re-Si",
"density": 15.197383344245065,
"density_atomic": 0.06855497825666519,
"volume": 350.0839852963796,
"volume_molar": 8.784395988652367,
"formula_full": "Re16 Si8",
"formula_reduced": "Re2Si",
"formula_anonymous": "AB2",
"energy": -239.32778726,
"energy_per_atom": -9.971991135833333,
"energy_above_hull": null,
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"energy_uncorrected": -239.89578726,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.785000Z",
"spacegroup": 14
},
{
"id": "mp-1221896",
"created_at": "2022-09-04T14:44:00.481798Z",
"structure_string": "Mn2 Cu1 Sb2 Pt1\n1.0\n7.259831 -2.191772 0.000000\n7.259831 2.191772 0.000000\n6.598126 0.000000 3.738147\nMn Cu Sb Pt\n2 1 2 1\ndirect\n0.750468 0.750468 0.750468 Mn\n0.249373 0.249373 0.249373 Mn\n0.124613 0.124613 0.124613 Cu\n0.002237 0.002237 0.002237 Sb\n0.497971 0.497971 0.497971 Sb\n0.625338 0.625338 0.625338 Pt\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Mn",
"Cu",
"Sb",
"Pt"
],
"chemical_system": "Cu-Mn-Pt-Sb",
"density": 8.543007284209356,
"density_atomic": 0.05043627378400792,
"volume": 118.96199996246452,
"volume_molar": 11.9400984810846,
"formula_full": "Mn2 Cu1 Sb2 Pt1",
"formula_reduced": "Mn2CuSb2Pt",
"formula_anonymous": "ABC2D2",
"energy": -37.93933563,
"energy_per_atom": -6.323222605000001,
"energy_above_hull": null,
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"energy_uncorrected": -37.55533563,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.637000Z",
"spacegroup": 160
},
{
"id": "mp-1001837",
"created_at": "2022-09-04T14:44:00.527675Z",
"structure_string": "Mo1 P1\n1.0\n0.000000 2.715255 2.715255\n2.715255 0.000000 2.715255\n2.715255 2.715255 0.000000\nMo P\n1 1\ndirect\n0.000000 0.000000 0.000000 Mo\n0.250000 0.250000 0.250000 P\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mo",
"P"
],
"chemical_system": "Mo-P",
"density": 5.263758469741812,
"density_atomic": 0.04995375433340622,
"volume": 40.03703078354041,
"volume_molar": 12.05543174954667,
"formula_full": "Mo1 P1",
"formula_reduced": "MoP",
"formula_anonymous": "AB",
"energy": -15.78168959,
"energy_per_atom": -7.890844795,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -15.78168959,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9843977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.261000Z",
"spacegroup": 216
},
{
"id": "mp-9325",
"created_at": "2022-09-04T14:44:00.562176Z",
"structure_string": "Sr6 Mn2 N6\n1.0\n3.866886 -6.697644 0.000000\n3.866886 6.697644 0.000000\n0.000000 0.000000 5.268762\nSr Mn N\n6 2 6\ndirect\n0.639167 0.724542 0.750000 Sr\n0.914625 0.639167 0.250000 Sr\n0.724542 0.085375 0.250000 Sr\n0.275458 0.914625 0.750000 Sr\n0.085375 0.360833 0.750000 Sr\n0.360833 0.275458 0.250000 Sr\n0.333333 0.666667 0.250000 Mn\n0.666667 0.333333 0.750000 Mn\n0.879203 0.568693 0.750000 N\n0.310511 0.879203 0.250000 N\n0.568693 0.689489 0.250000 N\n0.431307 0.310511 0.750000 N\n0.689489 0.120797 0.750000 N\n0.120797 0.431307 0.250000 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sr",
"Mn",
"N"
],
"chemical_system": "Mn-N-Sr",
"density": 4.378649154142538,
"density_atomic": 0.0512986611273027,
"volume": 272.91160611887346,
"volume_molar": 11.739372193468096,
"formula_full": "Sr6 Mn2 N6",
"formula_reduced": "Sr3MnN3",
"formula_anonymous": "AB3C3",
"energy": -90.69322712,
"energy_per_atom": -6.478087651428572,
"energy_above_hull": null,
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"energy_uncorrected": -88.52722712,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.087543,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.436000Z",
"spacegroup": 176
},
{
"id": "mp-19753",
"created_at": "2022-09-04T14:44:00.574636Z",
"structure_string": "Gd1 Si2 Pd2\n1.0\n-2.092997 2.092997 4.996925\n2.092997 -2.092997 4.996925\n2.092997 2.092997 -4.996925\nGd Si Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.617078 0.617078 0.000000 Si\n0.382922 0.382922 0.000000 Si\n0.250000 0.750000 0.500000 Pd\n0.750000 0.250000 0.500000 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Gd",
"Si",
"Pd"
],
"chemical_system": "Gd-Pd-Si",
"density": 8.083969435680592,
"density_atomic": 0.057104452269888674,
"volume": 87.55884701194329,
"volume_molar": 10.545834029784558,
"formula_full": "Gd1 Si2 Pd2",
"formula_reduced": "Gd(SiPd)2",
"formula_anonymous": "AB2C2",
"energy": -39.85580528,
"energy_per_atom": -7.971161056,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -39.99780528,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9868009,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.173000Z",
"spacegroup": 139
},
{
"id": "mp-978513",
"created_at": "2022-09-04T14:44:00.576805Z",
"structure_string": "Sm1 Er1 Mg2\n1.0\n0.000000 3.804543 3.804543\n3.804543 0.000000 3.804543\n3.804543 3.804543 0.000000\nSm Er Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Er\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sm",
"Er",
"Mg"
],
"chemical_system": "Er-Mg-Sm",
"density": 5.521592372041263,
"density_atomic": 0.036318048538227045,
"volume": 110.13807627328177,
"volume_molar": 16.581674958832977,
"formula_full": "Sm1 Er1 Mg2",
"formula_reduced": "SmErMg2",
"formula_anonymous": "ABC2",
"energy": -12.82529586,
"energy_per_atom": -3.206323965,
"energy_above_hull": null,
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"energy_uncorrected": -12.82529586,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:13.092000Z",
"spacegroup": 225
},
{
"id": "mp-1247668",
"created_at": "2022-09-04T14:44:00.585626Z",
"structure_string": "Ca32 Mn28 Al4 O90\n1.0\n10.887831 0.003382 -0.076352\n0.005266 15.149936 0.002955\n-0.075171 0.002416 10.746709\nCa Mn Al O\n32 28 4 90\ndirect\n0.013340 0.116501 0.495613 Ca\n0.018158 0.115802 0.996952 Ca\n0.021522 0.627892 0.497638 Ca\n0.022128 0.626151 0.994589 Ca\n0.534360 0.124432 0.496045 Ca\n0.526184 0.124751 0.995074 Ca\n0.527427 0.632796 0.508220 Ca\n0.525685 0.625578 0.979236 Ca\n0.484288 0.372639 0.994871 Ca\n0.491071 0.371674 0.506406 Ca\n0.478917 0.873757 0.999761 Ca\n0.479047 0.873171 0.509093 Ca\n0.971454 0.380138 0.002115 Ca\n0.964299 0.382481 0.500420 Ca\n0.977839 0.874456 0.005316 Ca\n0.973803 0.873101 0.504357 Ca\n0.234182 0.379653 0.247354 Ca\n0.232028 0.389756 0.765765 Ca\n0.231497 0.876342 0.244916 Ca\n0.228637 0.873911 0.748370 Ca\n0.729731 0.367089 0.240676 Ca\n0.728355 0.375301 0.748121 Ca\n0.730158 0.875173 0.245244 Ca\n0.727028 0.875312 0.743484 Ca\n0.262530 0.124894 0.238388 Ca\n0.267631 0.116752 0.759253 Ca\n0.245811 0.633383 0.245150 Ca\n0.270337 0.628228 0.754340 Ca\n0.773062 0.120144 0.256934 Ca\n0.776525 0.122933 0.755717 Ca\n0.779771 0.626168 0.256508 Ca\n0.774627 0.626745 0.753679 Ca\n0.003816 0.001848 0.249459 Mn\n0.997326 0.997888 0.750268 Mn\n0.000795 0.497694 0.250178 Mn\n0.996443 0.499250 0.750250 Mn\n0.497550 0.000953 0.745687 Mn\n0.510075 0.489454 0.239513 Mn\n0.500377 0.499725 0.748139 Mn\n0.251111 0.001099 0.002553 Mn\n0.249772 0.500833 0.003148 Mn\n0.240304 0.497917 0.507850 Mn\n0.750265 0.998606 0.996984 Mn\n0.748087 0.999754 0.497861 Mn\n0.751850 0.501235 0.997813 Mn\n0.746756 0.501924 0.499813 Mn\n0.250745 0.242363 0.471949 Mn\n0.249770 0.751016 0.999228 Mn\n0.251324 0.750918 0.498339 Mn\n0.756049 0.246459 0.005988 Mn\n0.750859 0.249682 0.502628 Mn\n0.749828 0.750179 0.000255 Mn\n0.750400 0.750606 0.498342 Mn\n0.998024 0.249369 0.760993 Mn\n0.999602 0.752626 0.250387 Mn\n0.999718 0.750478 0.749688 Mn\n0.498870 0.245106 0.249568 Mn\n0.513662 0.245058 0.753771 Mn\n0.498804 0.760121 0.253693 Mn\n0.499604 0.751347 0.750368 Mn\n0.515086 0.000623 0.230283 Al\n0.228844 0.995109 0.513909 Al\n0.271499 0.246596 0.983281 Al\n0.982167 0.249224 0.269964 Al\n0.105614 0.769713 0.104764 O\n0.106033 0.770388 0.603372 O\n0.601509 0.269203 0.107337 O\n0.604672 0.266858 0.603910 O\n0.601309 0.766596 0.104677 O\n0.603984 0.767702 0.603775 O\n0.407674 0.224888 0.400992 O\n0.400242 0.230520 0.885550 O\n0.392989 0.718280 0.388836 O\n0.394285 0.731481 0.895486 O\n0.894850 0.232171 0.407373 O\n0.899994 0.230007 0.910464 O\n0.894824 0.730227 0.394312 O\n0.894700 0.729157 0.896076 O\n0.135098 0.231846 0.341235 O\n0.155859 0.237126 0.846084 O\n0.141975 0.732421 0.357635 O\n0.145706 0.731291 0.852919 O\n0.649824 0.228399 0.350286 O\n0.657456 0.227729 0.861398 O\n0.642685 0.728342 0.353024 O\n0.644650 0.729013 0.854053 O\n0.347760 0.266108 0.144251 O\n0.353455 0.762017 0.147659 O\n0.355964 0.770978 0.644128 O\n0.868064 0.271074 0.147906 O\n0.861830 0.275675 0.644660 O\n0.854019 0.770507 0.147423 O\n0.854871 0.771841 0.644934 O\n0.355573 0.498429 0.163176 O\n0.360356 0.478434 0.637980 O\n0.356627 0.985127 0.147391 O\n0.356075 0.982578 0.631709 O\n0.852232 0.479835 0.150370 O\n0.850553 0.478509 0.646288 O\n0.857604 0.978288 0.144595 O\n0.852631 0.979208 0.645937 O\n0.153619 0.021218 0.359987 O\n0.142732 0.017664 0.855323 O\n0.155562 0.514691 0.353065 O\n0.148834 0.518773 0.853780 O\n0.637016 0.024088 0.357479 O\n0.643111 0.023467 0.851376 O\n0.625014 0.530788 0.355836 O\n0.647109 0.520275 0.850195 O\n0.392547 0.021732 0.894326 O\n0.394562 0.512916 0.898124 O\n0.893720 0.018987 0.391377 O\n0.892875 0.020405 0.893252 O\n0.896754 0.518122 0.396159 O\n0.897424 0.518512 0.899666 O\n0.105305 0.478741 0.105782 O\n0.096780 0.476616 0.610339 O\n0.106707 0.981404 0.105291 O\n0.097834 0.978754 0.608584 O\n0.604334 0.484977 0.094722 O\n0.602099 0.483271 0.601215 O\n0.610102 0.978481 0.098305 O\n0.602975 0.980650 0.601763 O\n0.017042 0.371756 0.281691 O\n0.015966 0.374322 0.787824 O\n0.012729 0.876526 0.290120 O\n0.010333 0.874680 0.791803 O\n0.500435 0.371857 0.294879 O\n0.501444 0.372101 0.778135 O\n0.497365 0.890686 0.294821 O\n0.508899 0.876245 0.786779 O\n0.482969 0.120102 0.218641 O\n0.482528 0.126335 0.703694 O\n0.486894 0.625208 0.717693 O\n0.993221 0.128614 0.212512 O\n0.994774 0.126750 0.710150 O\n0.998843 0.624755 0.212793 O\n0.989988 0.624891 0.710967 O\n0.233119 0.131638 0.030460 O\n0.236847 0.126920 0.538351 O\n0.238456 0.625009 0.033735 O\n0.244455 0.623667 0.536684 O\n0.741305 0.122897 0.044615 O\n0.744979 0.125578 0.542052 O\n0.738764 0.625835 0.041094 O\n0.743738 0.625840 0.538217 O\n0.265909 0.366581 0.480867 O\n0.253183 0.371060 0.981172 O\n0.263249 0.878309 0.460635 O\n0.262745 0.875923 0.963948 O\n0.749579 0.376801 0.457394 O\n0.757099 0.375675 0.963521 O\n0.756450 0.874946 0.459069 O\n0.760536 0.874588 0.957903 O\n",
"nsites": 154,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 4.092497397605531,
"density_atomic": 0.08687892370647163,
"volume": 1772.5818119053022,
"volume_molar": 6.931647519421801,
"formula_full": "Ca32 Mn28 Al4 O90",
"formula_reduced": "Ca16Mn14Al2O45",
"formula_anonymous": "A2B14C16D45",
"energy": -1180.3217893800002,
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"updated_at": "2021-11-28T01:36:08.722000Z",
"spacegroup": 1
},
{
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}