HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=12142",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=12140",
"results": [
{
"id": "mp-1205664",
"created_at": "2022-09-04T14:45:33.688171Z",
"structure_string": "Rb3 Eu1 F6\n1.0\n-3.587847 3.587847 4.922512\n3.587847 -3.587847 4.922512\n3.587847 3.587847 -4.922512\nRb Eu F\n3 1 6\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 Eu\n0.000000 0.310813 0.310813 F\n0.000000 0.689187 0.689187 F\n0.310813 0.000000 0.310813 F\n0.689187 0.000000 0.689187 F\n0.234468 0.234468 0.000000 F\n0.765532 0.765532 0.000000 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Eu",
"F"
],
"chemical_system": "Eu-F-Rb",
"density": 3.422177985638497,
"density_atomic": 0.03945348721681443,
"volume": 253.46301950561582,
"volume_molar": 15.263899809174442,
"formula_full": "Rb3 Eu1 F6",
"formula_reduced": "Rb3EuF6",
"formula_anonymous": "AB3C6",
"energy": -57.01802325,
"energy_per_atom": -5.701802325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.24602325000001,
"band_gap": 0.4716,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.482000Z",
"spacegroup": 139
},
{
"id": "mp-571097",
"created_at": "2022-09-04T14:45:33.700859Z",
"structure_string": "Si2 H34 C22 N2\n1.0\n7.667393 0.000000 0.000000\n-2.952665 8.020088 0.000000\n-0.488708 -3.056422 9.927788\nSi H C N\n2 34 22 2\ndirect\n0.331557 0.425688 0.437499 Si\n0.668443 0.574312 0.562501 Si\n0.331122 0.347484 0.898244 H\n0.294352 0.646538 0.330798 H\n0.014528 0.851215 0.042790 H\n0.720140 0.998841 0.136447 H\n0.696443 0.149344 0.454626 H\n0.755432 0.993558 0.889538 H\n0.303557 0.850656 0.545374 H\n0.923097 0.478355 0.627983 H\n0.900666 0.875469 0.672033 H\n0.838468 0.571152 0.770790 H\n0.777678 0.866067 0.518403 H\n0.099334 0.124531 0.327967 H\n0.668878 0.652516 0.101756 H\n0.076903 0.521645 0.372017 H\n0.959751 0.781995 0.516003 H\n0.424868 0.040990 0.681148 H\n0.781437 0.730940 0.271423 H\n0.161532 0.428848 0.229210 H\n0.543624 0.905301 0.600935 H\n0.165736 0.803696 0.148090 H\n0.785001 0.444354 0.998212 H\n0.705648 0.353462 0.669202 H\n0.222322 0.133933 0.481597 H\n0.575132 0.959010 0.318852 H\n0.040249 0.218005 0.483997 H\n0.533932 0.631543 0.234927 H\n0.466068 0.368457 0.765073 H\n0.985472 0.148785 0.957210 H\n0.244568 0.006442 0.110462 H\n0.834264 0.196304 0.851910 H\n0.218563 0.269060 0.728577 H\n0.279860 0.001159 0.863553 H\n0.214999 0.555646 0.001788 H\n0.456376 0.094699 0.399065 H\n0.410893 0.905240 0.635715 C\n0.677315 0.449832 0.185937 C\n0.745419 0.374056 0.072994 C\n0.206357 0.515530 0.333346 C\n0.793643 0.484470 0.666654 C\n0.322685 0.550168 0.814063 C\n0.335820 0.375066 0.800760 C\n0.236039 0.787083 0.947127 C\n0.763961 0.212917 0.052873 C\n0.161633 0.866064 0.068596 C\n0.625001 0.361511 0.284424 C\n0.254581 0.625944 0.927006 C\n0.838367 0.133936 0.931404 C\n0.357879 0.802948 0.735220 C\n0.158919 0.204786 0.432544 C\n0.664180 0.624934 0.199240 C\n0.642121 0.197052 0.264780 C\n0.289371 0.873199 0.849690 C\n0.841081 0.795214 0.567456 C\n0.589107 0.094760 0.364285 C\n0.374999 0.638489 0.715576 C\n0.710629 0.126801 0.150310 C\n0.556500 0.435666 0.400648 N\n0.443500 0.564334 0.599352 N\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-N-Si",
"density": 1.040918163481442,
"density_atomic": 0.09828152761065068,
"volume": 610.4911213600006,
"volume_molar": 6.127439109266944,
"formula_full": "Si2 H34 C22 N2",
"formula_reduced": "SiH17C11N",
"formula_anonymous": "ABC11D17",
"energy": -355.41203457999995,
"energy_per_atom": -5.9235339096666655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.69003458,
"band_gap": 3.8778,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009938,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.856000Z",
"spacegroup": 2
},
{
"id": "mp-228",
"created_at": "2022-09-04T14:45:33.727484Z",
"structure_string": "Te2 Rh1\n1.0\n1.981223 -3.431579 0.000000\n1.981223 3.431579 0.000000\n0.000000 0.000000 5.515811\nTe Rh\n2 1\ndirect\n0.333333 0.666667 0.249869 Te\n0.666667 0.333333 0.750131 Te\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Te",
"Rh"
],
"chemical_system": "Rh-Te",
"density": 7.9285424160550475,
"density_atomic": 0.039999496071085966,
"volume": 75.0009448786176,
"volume_molar": 15.055541573067877,
"formula_full": "Te2 Rh1",
"formula_reduced": "Te2Rh",
"formula_anonymous": "AB2",
"energy": -15.67092593,
"energy_per_atom": -5.223641976666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.826925929999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050698,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.228000Z",
"spacegroup": 164
},
{
"id": "mp-558393",
"created_at": "2022-09-04T14:45:33.730528Z",
"structure_string": "Rb4 Nb6 Cl14 O10\n1.0\n4.518366 8.641467 0.000000\n-4.518366 8.641467 0.000000\n0.000000 4.087149 10.560734\nRb Nb Cl O\n4 6 14 10\ndirect\n0.837672 0.757727 0.856074 Rb\n0.162328 0.242273 0.143926 Rb\n0.242273 0.162328 0.643926 Rb\n0.757727 0.837672 0.356074 Rb\n0.465267 0.534733 0.750000 Nb\n0.213886 0.791102 0.026430 Nb\n0.208898 0.786114 0.473570 Nb\n0.791102 0.213886 0.526430 Nb\n0.534733 0.465267 0.250000 Nb\n0.786114 0.208898 0.973570 Nb\n0.938253 0.360130 0.875041 Cl\n0.061747 0.639870 0.124959 Cl\n0.578161 0.719194 0.669124 Cl\n0.092998 0.907002 0.250000 Cl\n0.362560 0.943371 0.957821 Cl\n0.056629 0.637440 0.542179 Cl\n0.943371 0.362560 0.457821 Cl\n0.719194 0.578161 0.169124 Cl\n0.421839 0.280806 0.330876 Cl\n0.360130 0.938253 0.375041 Cl\n0.907002 0.092998 0.750000 Cl\n0.639870 0.061747 0.624959 Cl\n0.280806 0.421839 0.830876 Cl\n0.637440 0.056629 0.042179 Cl\n0.713456 0.289084 0.379128 O\n0.600898 0.396132 0.874359 O\n0.399102 0.603868 0.125641 O\n0.710916 0.286544 0.120872 O\n0.289084 0.713456 0.879129 O\n0.000000 0.000000 0.000000 O\n0.286544 0.710916 0.620872 O\n0.396132 0.600898 0.374359 O\n0.603868 0.399102 0.625641 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Rb",
"Nb",
"Cl",
"O"
],
"chemical_system": "Cl-Nb-O-Rb",
"density": 3.132324493487547,
"density_atomic": 0.04122739882984649,
"volume": 824.6942801393953,
"volume_molar": 14.607132467547975,
"formula_full": "Rb4 Nb6 Cl14 O10",
"formula_reduced": "Rb2Nb3Cl7O5",
"formula_anonymous": "A2B3C5D7",
"energy": -223.56252452,
"energy_per_atom": -6.575368368235295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.09652452,
"band_gap": 2.2762,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001508,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.012000Z",
"spacegroup": 15
},
{
"id": "mp-1213801",
"created_at": "2022-09-04T14:45:33.473141Z",
"structure_string": "Cs8 Mn8 Mo12 O48\n1.0\n11.272901 0.000000 0.000000\n0.000000 11.272901 0.000000\n0.000000 0.000000 11.272901\nCs Mn Mo O\n8 8 12 48\ndirect\n0.049785 0.049785 0.049785 Cs\n0.450215 0.950215 0.549785 Cs\n0.950215 0.549785 0.450215 Cs\n0.549785 0.450215 0.950215 Cs\n0.817923 0.817923 0.817923 Cs\n0.682077 0.182077 0.317923 Cs\n0.182077 0.317923 0.682077 Cs\n0.317923 0.682077 0.182077 Cs\n0.335474 0.335474 0.335474 Mn\n0.164526 0.664526 0.835474 Mn\n0.664526 0.835474 0.164526 Mn\n0.835474 0.164526 0.664526 Mn\n0.600845 0.600845 0.600845 Mn\n0.899155 0.399155 0.100845 Mn\n0.399155 0.100845 0.899155 Mn\n0.100845 0.899155 0.399155 Mn\n0.019975 0.214405 0.375999 Mo\n0.480025 0.785595 0.875999 Mo\n0.980025 0.714405 0.124001 Mo\n0.375999 0.019975 0.214405 Mo\n0.519975 0.285595 0.624001 Mo\n0.875999 0.480025 0.785595 Mo\n0.124001 0.980025 0.714405 Mo\n0.624001 0.519975 0.285595 Mo\n0.214405 0.375999 0.019975 Mo\n0.714405 0.124001 0.980025 Mo\n0.285595 0.624001 0.519975 Mo\n0.785595 0.875999 0.480025 Mo\n0.014205 0.061262 0.329767 O\n0.485795 0.938738 0.829767 O\n0.985795 0.561262 0.170233 O\n0.329767 0.014205 0.061262 O\n0.514205 0.438738 0.670233 O\n0.829767 0.485795 0.938738 O\n0.170233 0.985795 0.561262 O\n0.670233 0.514205 0.438738 O\n0.061262 0.329767 0.014205 O\n0.561262 0.170233 0.985795 O\n0.438738 0.670233 0.514205 O\n0.938738 0.829767 0.485795 O\n0.267773 0.489286 0.435754 O\n0.232227 0.510714 0.935754 O\n0.732227 0.989286 0.064246 O\n0.435754 0.267773 0.489286 O\n0.767773 0.010714 0.564246 O\n0.935754 0.232227 0.510714 O\n0.064246 0.732227 0.989286 O\n0.564246 0.767773 0.010714 O\n0.489286 0.435754 0.267773 O\n0.989286 0.064246 0.732227 O\n0.010714 0.564246 0.767773 O\n0.510714 0.935754 0.232227 O\n0.046988 0.807838 0.235111 O\n0.453012 0.192162 0.735111 O\n0.953012 0.307838 0.264889 O\n0.235111 0.046988 0.807838 O\n0.546988 0.692162 0.764889 O\n0.735111 0.453012 0.192162 O\n0.264889 0.953012 0.307838 O\n0.764889 0.546988 0.692162 O\n0.807838 0.235111 0.046988 O\n0.307838 0.264889 0.953012 O\n0.692162 0.764889 0.546988 O\n0.192162 0.735111 0.453012 O\n0.170548 0.259213 0.401292 O\n0.329452 0.740787 0.901292 O\n0.829452 0.759213 0.098708 O\n0.401292 0.170548 0.259213 O\n0.670548 0.240787 0.598708 O\n0.901292 0.329452 0.740787 O\n0.098708 0.829452 0.759213 O\n0.598708 0.670548 0.240787 O\n0.259213 0.401292 0.170548 O\n0.759213 0.098708 0.829452 O\n0.240787 0.598708 0.670548 O\n0.740787 0.901292 0.329452 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Cs",
"Mn",
"Mo",
"O"
],
"chemical_system": "Cs-Mn-Mo-O",
"density": 3.9666320719595527,
"density_atomic": 0.05305258053538442,
"volume": 1432.5410608313457,
"volume_molar": 11.3512683063238,
"formula_full": "Cs8 Mn8 Mo12 O48",
"formula_reduced": "Cs2Mn2(MoO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -610.8229854600002,
"energy_per_atom": -8.037144545526317,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -526.07898546,
"band_gap": 3.303,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.399000Z",
"spacegroup": 198
},
{
"id": "mp-1236924",
"created_at": "2022-09-04T14:45:33.522634Z",
"structure_string": "K3 Rh1 F6\n1.0\n0.719138 1.219625 -6.611112\n-4.030505 -6.857777 1.090775\n-2.556358 6.166791 -0.523587\nK Rh F\n3 1 6\ndirect\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Rh\n0.778678 0.048447 0.268467 F\n0.221322 0.951553 0.731533 F\n0.785091 0.785604 0.717467 F\n0.214909 0.214396 0.282533 F\n0.068226 0.768654 0.992577 F\n0.931774 0.231346 0.007423 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Rh",
"F"
],
"chemical_system": "F-K-Rh",
"density": 2.0402825385013594,
"density_atomic": 0.03676602687854864,
"volume": 271.99022709289704,
"volume_molar": 16.379634328977914,
"formula_full": "K3 Rh1 F6",
"formula_reduced": "K3RhF6",
"formula_anonymous": "AB3C6",
"energy": -47.97474355,
"energy_per_atom": -4.797474355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.20274355,
"band_gap": 2.0825,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.724000Z",
"spacegroup": 2
},
{
"id": "mp-767717",
"created_at": "2022-09-04T14:45:33.636719Z",
"structure_string": "Na2 Pr2 P2 C2 O14\n1.0\n7.208512 0.000000 0.000000\n0.000000 5.363737 0.000000\n0.000000 0.130243 9.795476\nNa Pr P C O\n2 2 2 2 14\ndirect\n0.533291 0.769569 0.771464 Na\n0.033291 0.230431 0.228536 Na\n0.222226 0.219736 0.628246 Pr\n0.722226 0.780264 0.371754 Pr\n0.730071 0.283157 0.583818 P\n0.230071 0.716843 0.416182 P\n0.276448 0.276846 0.930542 C\n0.776448 0.723154 0.069458 C\n0.742521 0.691007 0.944136 O\n0.284760 0.054338 0.882123 O\n0.297146 0.461149 0.845678 O\n0.906887 0.212467 0.663254 O\n0.556327 0.156971 0.645880 O\n0.250826 0.794935 0.569920 O\n0.701647 0.571700 0.580040 O\n0.201647 0.428300 0.419960 O\n0.750826 0.205065 0.430080 O\n0.056327 0.843029 0.354120 O\n0.406887 0.787533 0.336746 O\n0.797146 0.538851 0.154322 O\n0.784760 0.945662 0.117877 O\n0.242521 0.308993 0.055864 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Pr",
"P",
"C",
"O"
],
"chemical_system": "C-Na-O-P-Pr",
"density": 2.796176432307602,
"density_atomic": 0.05808768052914512,
"volume": 378.7377943066885,
"volume_molar": 10.367328674758202,
"formula_full": "Na2 Pr2 P2 C2 O14",
"formula_reduced": "NaPrPCO7",
"formula_anonymous": "ABCDE7",
"energy": -167.83689442,
"energy_per_atom": -7.628949746363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.21889442,
"band_gap": 0.1574000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9996359,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.654000Z",
"spacegroup": 4
},
{
"id": "mp-23742",
"created_at": "2022-09-04T14:45:33.687733Z",
"structure_string": "Cs4 B20 H32 O48\n1.0\n7.246152 0.000000 0.000000\n0.000000 11.695892 0.000000\n0.000000 0.509169 14.071859\nCs B H O\n4 20 32 48\ndirect\n0.734724 0.253370 0.085162 Cs\n0.234724 0.746630 0.414838 Cs\n0.265276 0.746630 0.914838 Cs\n0.765276 0.253370 0.585162 Cs\n0.863130 0.933747 0.235339 B\n0.363130 0.066253 0.264661 B\n0.136870 0.066253 0.764661 B\n0.636870 0.933747 0.735339 B\n0.815075 0.943936 0.066074 B\n0.315075 0.056064 0.433926 B\n0.184925 0.056064 0.933926 B\n0.684925 0.943936 0.566074 B\n0.032207 0.571718 0.129724 B\n0.532207 0.428282 0.370276 B\n0.967793 0.428282 0.870276 B\n0.467793 0.571718 0.629724 B\n0.702581 0.556367 0.146603 B\n0.202581 0.443633 0.353397 B\n0.297419 0.443633 0.853397 B\n0.797419 0.556367 0.646603 B\n0.847282 0.751073 0.148670 B\n0.347282 0.248927 0.351330 B\n0.152718 0.248927 0.851330 B\n0.652718 0.751073 0.648670 B\n0.747041 0.747181 0.344432 H\n0.247041 0.252819 0.155568 H\n0.252959 0.252819 0.655568 H\n0.752959 0.747181 0.844432 H\n0.699612 0.752268 0.455940 H\n0.199612 0.247732 0.044060 H\n0.300388 0.247732 0.544060 H\n0.800388 0.752268 0.955940 H\n0.967413 0.260340 0.318367 H\n0.467413 0.739660 0.181633 H\n0.032587 0.739660 0.681633 H\n0.532587 0.260340 0.818367 H\n0.746212 0.251062 0.329345 H\n0.246212 0.748938 0.170655 H\n0.253788 0.748938 0.670655 H\n0.753788 0.251062 0.829345 H\n0.874838 0.075343 0.311210 H\n0.374838 0.924657 0.188790 H\n0.125162 0.924657 0.688790 H\n0.625162 0.075343 0.811210 H\n0.728183 0.984043 0.930959 H\n0.228183 0.015957 0.569041 H\n0.271817 0.015957 0.069041 H\n0.771817 0.984043 0.430959 H\n0.189037 0.434290 0.106235 H\n0.689037 0.565710 0.393765 H\n0.810963 0.565710 0.893765 H\n0.310963 0.434290 0.606235 H\n0.430764 0.515972 0.143023 H\n0.930764 0.484028 0.356977 H\n0.569236 0.484028 0.856977 H\n0.069236 0.515972 0.643023 H\n0.686265 0.706146 0.398477 O\n0.186265 0.293854 0.101523 O\n0.313735 0.293854 0.601523 O\n0.813735 0.706146 0.898477 O\n0.856869 0.215329 0.301665 O\n0.356869 0.784671 0.198335 O\n0.143131 0.784671 0.698335 O\n0.643131 0.215329 0.801665 O\n0.878050 0.989074 0.319435 O\n0.378050 0.010926 0.180565 O\n0.121950 0.010926 0.680565 O\n0.621950 0.989074 0.819435 O\n0.773941 0.016070 0.990665 O\n0.273941 0.983930 0.509335 O\n0.226059 0.983930 0.009335 O\n0.726059 0.016070 0.490665 O\n0.198919 0.519693 0.113686 O\n0.698919 0.480307 0.386314 O\n0.801081 0.480307 0.886314 O\n0.301081 0.519693 0.613686 O\n0.556305 0.482845 0.146984 O\n0.056305 0.517155 0.353016 O\n0.443695 0.517155 0.853016 O\n0.943695 0.482845 0.646984 O\n0.852152 0.998142 0.150762 O\n0.352152 0.001858 0.349238 O\n0.147848 0.001858 0.849238 O\n0.647848 0.998142 0.650762 O\n0.874103 0.504860 0.134429 O\n0.374103 0.495140 0.365571 O\n0.125897 0.495140 0.865571 O\n0.625897 0.504860 0.634429 O\n0.857587 0.816562 0.236730 O\n0.357587 0.183438 0.263270 O\n0.142413 0.183438 0.763270 O\n0.642413 0.816562 0.736730 O\n0.816486 0.827003 0.063113 O\n0.316486 0.172997 0.436887 O\n0.183514 0.172997 0.936887 O\n0.683514 0.827003 0.563113 O\n0.024343 0.688153 0.136454 O\n0.524343 0.311847 0.363546 O\n0.975657 0.311847 0.863546 O\n0.475657 0.688153 0.636454 O\n0.687610 0.671899 0.156676 O\n0.187610 0.328101 0.343324 O\n0.312390 0.328101 0.843324 O\n0.812390 0.671899 0.656676 O\n",
"nsites": 104,
"nelements": 4,
"elements": [
"Cs",
"B",
"H",
"O"
],
"chemical_system": "B-Cs-H-O",
"density": 2.1554929708107644,
"density_atomic": 0.08720493752053073,
"volume": 1192.593022333342,
"volume_molar": 6.905733701812702,
"formula_full": "Cs4 B20 H32 O48",
"formula_reduced": "CsB5(H2O3)4",
"formula_anonymous": "AB5C8D12",
"energy": -704.53077014,
"energy_per_atom": -6.77433432826923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -671.55477014,
"band_gap": 5.6249,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014238,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.021000Z",
"spacegroup": 14
},
{
"id": "mp-23244",
"created_at": "2022-09-04T14:45:33.701036Z",
"structure_string": "U2 I6\n1.0\n2.107594 -7.741948 0.000000\n2.107594 7.741948 0.000000\n0.000000 0.000000 10.019929\nU I\n2 6\ndirect\n0.261657 0.738343 0.250000 U\n0.738343 0.261657 0.750000 U\n0.654645 0.345355 0.432472 I\n0.345355 0.654645 0.567528 I\n0.090118 0.909882 0.750000 I\n0.909882 0.090118 0.250000 I\n0.654645 0.345355 0.067528 I\n0.345355 0.654645 0.932472 I\n",
"nsites": 8,
"nelements": 2,
"elements": [
"U",
"I"
],
"chemical_system": "I-U",
"density": 6.28430234323644,
"density_atomic": 0.024465728028718697,
"volume": 326.98802139095676,
"volume_molar": 24.614598645627908,
"formula_full": "U2 I6",
"formula_reduced": "UI3",
"formula_anonymous": "AB3",
"energy": -40.86190651,
"energy_per_atom": -5.10773831375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.58790651,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999054,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.590000Z",
"spacegroup": 63
},
{
"id": "mp-1209530",
"created_at": "2022-09-04T14:45:33.743695Z",
"structure_string": "Rb8 U4 Br20\n1.0\n8.820253 0.000000 0.000000\n0.000000 9.365547 0.000000\n0.000000 0.000000 14.173746\nRb U Br\n8 4 20\ndirect\n0.536868 0.500252 0.825919 Rb\n0.463132 0.499748 0.174081 Rb\n0.036868 0.499748 0.674081 Rb\n0.463132 0.000252 0.174081 Rb\n0.963132 0.500252 0.325919 Rb\n0.536868 0.999748 0.825919 Rb\n0.963132 0.999748 0.325919 Rb\n0.036868 0.000252 0.674081 Rb\n0.569734 0.750000 0.501132 U\n0.430266 0.250000 0.498868 U\n0.069734 0.250000 0.998868 U\n0.930266 0.750000 0.001132 U\n0.830900 0.750000 0.804149 Br\n0.169100 0.250000 0.195851 Br\n0.330900 0.250000 0.695851 Br\n0.669100 0.750000 0.304149 Br\n0.368477 0.750000 0.666526 Br\n0.631523 0.250000 0.333474 Br\n0.868477 0.250000 0.833474 Br\n0.131523 0.750000 0.166526 Br\n0.908841 0.750000 0.511886 Br\n0.091159 0.250000 0.488114 Br\n0.408841 0.250000 0.988114 Br\n0.591159 0.750000 0.011886 Br\n0.653668 0.040593 0.580863 Br\n0.346332 0.959407 0.419137 Br\n0.153668 0.959407 0.919137 Br\n0.346332 0.540593 0.419137 Br\n0.846332 0.040593 0.080863 Br\n0.653668 0.459407 0.580863 Br\n0.846332 0.459407 0.080863 Br\n0.153668 0.540593 0.919137 Br\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Rb",
"U",
"Br"
],
"chemical_system": "Br-Rb-U",
"density": 4.586505898018115,
"density_atomic": 0.027330724368713387,
"volume": 1170.8434642380619,
"volume_molar": 22.034325467398858,
"formula_full": "Rb8 U4 Br20",
"formula_reduced": "Rb2UBr5",
"formula_anonymous": "AB2C5",
"energy": -147.08763139,
"energy_per_atom": -4.5964884809375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.40763139,
"band_gap": 0.5046999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9998402,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.016000Z",
"spacegroup": 62
},
{
"id": "mp-771816",
"created_at": "2022-09-04T14:45:33.748114Z",
"structure_string": "Gd12 Nb4 O28\n1.0\n7.568209 0.000000 0.000000\n0.000000 7.581032 0.000000\n0.000000 0.000000 10.768487\nGd Nb O\n12 4 28\ndirect\n0.291377 0.010417 0.750000 Gd\n0.462203 0.248965 0.021482 Gd\n0.462203 0.248965 0.478518 Gd\n0.962203 0.251035 0.521482 Gd\n0.962203 0.251035 0.978518 Gd\n0.791377 0.489583 0.250000 Gd\n0.208623 0.510417 0.750000 Gd\n0.037797 0.748965 0.021482 Gd\n0.037797 0.748965 0.478518 Gd\n0.537797 0.751035 0.521482 Gd\n0.537797 0.751035 0.978518 Gd\n0.708623 0.989583 0.250000 Gd\n0.243432 0.997409 0.250000 Nb\n0.743432 0.502591 0.750000 Nb\n0.256568 0.497409 0.250000 Nb\n0.756568 0.002591 0.750000 Nb\n0.547771 0.034963 0.624900 O\n0.547771 0.034963 0.875100 O\n0.081065 0.040842 0.114113 O\n0.081065 0.040842 0.385887 O\n0.830780 0.248614 0.750000 O\n0.229757 0.253427 0.617123 O\n0.229757 0.253427 0.882877 O\n0.729757 0.246573 0.117123 O\n0.729757 0.246573 0.382877 O\n0.330780 0.251386 0.250000 O\n0.581065 0.459158 0.614113 O\n0.581065 0.459158 0.885887 O\n0.047771 0.465037 0.124900 O\n0.047771 0.465037 0.375100 O\n0.952229 0.534963 0.624900 O\n0.952229 0.534963 0.875100 O\n0.418935 0.540842 0.114113 O\n0.418935 0.540842 0.385887 O\n0.669220 0.748614 0.750000 O\n0.270243 0.753427 0.617123 O\n0.270243 0.753427 0.882877 O\n0.770243 0.746573 0.117123 O\n0.770243 0.746573 0.382877 O\n0.169220 0.751386 0.250000 O\n0.918935 0.959158 0.614113 O\n0.918935 0.959158 0.885887 O\n0.452229 0.965037 0.124900 O\n0.452229 0.965037 0.375100 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Gd",
"Nb",
"O"
],
"chemical_system": "Gd-Nb-O",
"density": 7.274421126787792,
"density_atomic": 0.07121583024677486,
"volume": 617.8401606431124,
"volume_molar": 8.45618276039508,
"formula_full": "Gd12 Nb4 O28",
"formula_reduced": "Gd3NbO7",
"formula_anonymous": "AB3C7",
"energy": -510.36859936,
"energy_per_atom": -11.59928634909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -491.13259936,
"band_gap": 2.2513,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 84.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.427000Z",
"spacegroup": 62
},
{
"id": "mp-1073735",
"created_at": "2022-09-04T14:45:33.759634Z",
"structure_string": "Mg6 Si6\n1.0\n4.563846 0.000000 0.000000\n0.628592 5.368199 0.000000\n1.319858 0.924376 9.264589\nMg Si\n6 6\ndirect\n0.753013 0.156940 0.581728 Mg\n0.773338 0.378644 0.891243 Mg\n0.226662 0.621356 0.108757 Mg\n0.761865 0.088147 0.222789 Mg\n0.238135 0.911853 0.777211 Mg\n0.246987 0.843060 0.418272 Mg\n0.273112 0.339186 0.406592 Si\n0.697111 0.869532 0.938052 Si\n0.726888 0.660814 0.593408 Si\n0.228135 0.437477 0.661986 Si\n0.771865 0.562523 0.338014 Si\n0.302889 0.130468 0.061948 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.2996786070437034,
"density_atomic": 0.05286831879506333,
"volume": 226.9790353371426,
"volume_molar": 11.390830836410723,
"formula_full": "Mg6 Si6",
"formula_reduced": "MgSi",
"formula_anonymous": "AB",
"energy": -40.65152269,
"energy_per_atom": -3.3876268908333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.07752269,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000328,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.295000Z",
"spacegroup": 2
}
]
}