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=-spacegroup&page=10168",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=10166",
"results": [
{
"id": "mp-764870",
"created_at": "2022-09-04T14:46:24.168294Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n10.470692 0.000000 0.014114\n0.000000 6.098325 0.000000\n0.019259 0.000000 14.317688\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.998155 0.500431 0.666922 Li\n0.999910 0.000585 0.000032 Li\n0.999910 0.499415 0.000032 Li\n0.999341 0.001119 0.333341 Li\n0.999341 0.498881 0.333341 Li\n0.998155 0.999569 0.666922 Li\n0.500874 0.000102 0.500577 Li\n0.500874 0.499898 0.500577 Li\n0.501277 0.001537 0.166794 Li\n0.501277 0.498463 0.166794 Li\n0.500782 0.000442 0.833235 Li\n0.500782 0.499558 0.833235 Li\n0.218341 0.750000 0.159865 Mn\n0.218559 0.750000 0.493105 Mn\n0.281791 0.250000 0.659536 Mn\n0.719744 0.750000 0.007094 Mn\n0.217835 0.750000 0.825184 Fe\n0.280429 0.250000 0.992821 Fe\n0.281485 0.250000 0.325750 Fe\n0.720019 0.750000 0.341349 Fe\n0.720047 0.750000 0.673318 Co\n0.781146 0.250000 0.839209 Co\n0.779533 0.250000 0.507353 Co\n0.780317 0.250000 0.173158 Co\n0.093183 0.250000 0.807472 P\n0.093562 0.250000 0.138249 P\n0.092664 0.250000 0.471406 P\n0.407476 0.750000 0.306263 P\n0.407907 0.750000 0.639670 P\n0.404749 0.750000 0.971837 P\n0.595373 0.250000 0.360536 P\n0.594054 0.250000 0.028222 P\n0.597376 0.250000 0.694382 P\n0.905674 0.750000 0.859357 P\n0.904349 0.750000 0.194651 P\n0.903348 0.750000 0.527543 P\n0.040872 0.750000 0.237025 O\n0.040044 0.750000 0.569558 O\n0.042243 0.750000 0.901469 O\n0.095934 0.250000 0.578794 O\n0.096751 0.250000 0.914192 O\n0.097469 0.250000 0.245982 O\n0.163978 0.049287 0.093065 O\n0.163978 0.450713 0.093065 O\n0.163439 0.049082 0.426280 O\n0.163439 0.450918 0.426280 O\n0.163897 0.046918 0.763234 O\n0.163897 0.453082 0.763234 O\n0.337861 0.548552 0.594675 O\n0.337861 0.951448 0.594675 O\n0.336454 0.547189 0.263025 O\n0.336454 0.952811 0.263025 O\n0.333837 0.547134 0.928275 O\n0.333837 0.952866 0.928275 O\n0.405621 0.750000 0.413811 O\n0.404252 0.750000 0.079187 O\n0.402973 0.750000 0.746914 O\n0.457748 0.250000 0.402004 O\n0.456297 0.250000 0.067839 O\n0.460458 0.250000 0.736474 O\n0.544294 0.750000 0.263955 O\n0.541724 0.750000 0.929615 O\n0.546031 0.750000 0.599040 O\n0.597780 0.250000 0.253396 O\n0.598353 0.250000 0.920604 O\n0.597888 0.250000 0.586605 O\n0.664467 0.049132 0.073923 O\n0.666193 0.047581 0.405284 O\n0.668026 0.046737 0.738465 O\n0.668026 0.453263 0.738465 O\n0.664467 0.450868 0.073923 O\n0.666193 0.452419 0.405284 O\n0.835153 0.545804 0.903474 O\n0.835153 0.954196 0.903474 O\n0.833136 0.546033 0.238229 O\n0.832141 0.546862 0.571895 O\n0.833136 0.953967 0.238229 O\n0.832141 0.953138 0.571895 O\n0.903342 0.750000 0.751852 O\n0.902883 0.750000 0.420362 O\n0.904878 0.750000 0.087415 O\n0.956044 0.250000 0.764998 O\n0.954923 0.250000 0.098780 O\n0.954394 0.250000 0.431344 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.45429100129272,
"density_atomic": 0.09188005122977583,
"volume": 914.2354501950679,
"volume_molar": 6.554350677210318,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -579.49014576,
"energy_per_atom": -6.898692211428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -524.26614576,
"band_gap": 0.0205000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7885983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.863000Z",
"spacegroup": 6
},
{
"id": "mp-1220056",
"created_at": "2022-09-04T14:46:24.958538Z",
"structure_string": "Pr12 Si6 Ni4\n1.0\n4.571102 0.000000 0.000000\n0.000000 11.956408 0.000000\n0.000000 5.972387 10.459151\nPr Si Ni\n12 6 4\ndirect\n0.000000 0.763323 0.224973 Pr\n0.000000 0.234384 0.001842 Pr\n0.000000 0.003510 0.764473 Pr\n0.500000 0.237184 0.769948 Pr\n0.500000 0.767286 0.991291 Pr\n0.500000 0.989614 0.236001 Pr\n0.000000 0.140176 0.373920 Pr\n0.000000 0.378286 0.486774 Pr\n0.000000 0.486420 0.138123 Pr\n0.500000 0.865125 0.619097 Pr\n0.500000 0.617357 0.519156 Pr\n0.500000 0.523219 0.864016 Pr\n0.500000 0.333765 0.333900 Si\n0.000000 0.663386 0.672079 Si\n0.000000 0.845237 0.441274 Si\n0.500000 0.558672 0.288745 Si\n0.500000 0.286687 0.155527 Si\n0.500000 0.154073 0.556671 Si\n0.749617 0.000674 0.997351 Ni\n0.250383 0.000674 0.997351 Ni\n0.000000 0.439916 0.718767 Ni\n0.000000 0.711031 0.848722 Ni\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Pr",
"Si",
"Ni"
],
"chemical_system": "Ni-Pr-Si",
"density": 6.083376580842646,
"density_atomic": 0.0384861624839989,
"volume": 571.6340258436204,
"volume_molar": 15.647548031071636,
"formula_full": "Pr12 Si6 Ni4",
"formula_reduced": "Pr6Si3Ni2",
"formula_anonymous": "A2B3C6",
"energy": -123.05819284000002,
"energy_per_atom": -5.593554220000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.05819284000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4673607,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.645000Z",
"spacegroup": 6
},
{
"id": "mp-778499",
"created_at": "2022-09-04T14:46:25.310315Z",
"structure_string": "Ba1 Sr7 V8 Si16 O56\n1.0\n14.242449 0.000000 0.000000\n0.000000 7.931517 0.000000\n0.000000 3.660572 10.134331\nBa Sr V Si O\n1 7 8 16 56\ndirect\n0.000000 0.592755 0.351740 Ba\n0.250324 0.410145 0.147322 Sr\n0.749676 0.410145 0.147322 Sr\n0.500000 0.589897 0.352525 Sr\n0.250300 0.409871 0.647703 Sr\n0.749700 0.409871 0.647703 Sr\n0.500000 0.589890 0.852485 Sr\n0.000000 0.589745 0.852557 Sr\n0.500000 0.216320 0.195884 V\n0.000000 0.216250 0.195566 V\n0.251673 0.784996 0.303717 V\n0.748327 0.784996 0.303717 V\n0.500000 0.216243 0.696002 V\n0.000000 0.214157 0.696867 V\n0.250230 0.783757 0.804065 V\n0.749770 0.783757 0.804065 V\n0.387250 0.785440 0.053514 Si\n0.612750 0.785440 0.053514 Si\n0.886472 0.786716 0.051556 Si\n0.113528 0.786716 0.051556 Si\n0.137876 0.212828 0.446996 Si\n0.363263 0.214697 0.446348 Si\n0.636737 0.214697 0.446348 Si\n0.862124 0.212828 0.446996 Si\n0.113627 0.784772 0.555560 Si\n0.387261 0.785382 0.553754 Si\n0.612739 0.785382 0.553754 Si\n0.886373 0.784772 0.555560 Si\n0.137059 0.215715 0.945899 Si\n0.362970 0.214745 0.946308 Si\n0.637030 0.214745 0.946308 Si\n0.862941 0.215715 0.945899 Si\n0.405283 0.305457 0.049160 O\n0.594717 0.305457 0.049160 O\n0.094723 0.306119 0.048936 O\n0.905277 0.306119 0.048936 O\n0.500000 0.995807 0.251053 O\n0.000000 0.995888 0.250248 O\n0.000000 0.729508 0.065944 O\n0.500000 0.727219 0.067150 O\n0.405399 0.305381 0.298043 O\n0.904028 0.301156 0.298261 O\n0.095972 0.301156 0.298261 O\n0.594601 0.305381 0.298043 O\n0.841088 0.697050 0.197955 O\n0.158912 0.697050 0.197955 O\n0.346189 0.694750 0.202421 O\n0.653811 0.694750 0.202421 O\n0.250394 0.273148 0.431749 O\n0.250741 0.005442 0.248586 O\n0.749606 0.273148 0.431749 O\n0.749259 0.005442 0.248586 O\n0.158979 0.695739 0.453660 O\n0.346197 0.694797 0.450168 O\n0.653803 0.694797 0.450168 O\n0.841021 0.695739 0.453660 O\n0.095847 0.301061 0.551461 O\n0.594583 0.305333 0.549313 O\n0.405417 0.305333 0.549313 O\n0.904153 0.301061 0.551461 O\n0.000000 0.728429 0.569598 O\n0.500000 0.727136 0.569260 O\n0.500000 0.995659 0.751139 O\n0.374993 0.999998 0.500030 O\n0.000000 0.993672 0.752415 O\n0.625007 0.999998 0.500030 O\n0.874521 0.998833 0.500997 O\n0.125479 0.998833 0.500997 O\n0.405298 0.305446 0.798087 O\n0.094613 0.306016 0.797774 O\n0.594702 0.305446 0.798087 O\n0.905387 0.306016 0.797774 O\n0.155086 0.693427 0.703837 O\n0.344635 0.694423 0.701774 O\n0.655365 0.694423 0.701774 O\n0.844914 0.693427 0.703837 O\n0.250061 0.273347 0.931637 O\n0.250210 0.004345 0.748901 O\n0.749939 0.273347 0.931637 O\n0.749790 0.004345 0.748901 O\n0.155037 0.694707 0.949344 O\n0.344637 0.694416 0.951008 O\n0.655363 0.694416 0.951008 O\n0.844963 0.694707 0.949344 O\n0.374900 0.000056 0.999953 O\n0.625100 0.000056 0.999953 O\n0.875108 0.001219 0.998984 O\n0.124892 0.001219 0.998984 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"V",
"Si",
"O"
],
"chemical_system": "Ba-O-Si-Sr-V",
"density": 3.631336291716245,
"density_atomic": 0.07686819000213314,
"volume": 1144.8168611431847,
"volume_molar": 7.834373047983673,
"formula_full": "Ba1 Sr7 V8 Si16 O56",
"formula_reduced": "BaSr7V8(Si2O7)8",
"formula_anonymous": "AB7C8D16E56",
"energy": -725.95497887,
"energy_per_atom": -8.24948839625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -673.88297887,
"band_gap": 2.8387999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0610891,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.129000Z",
"spacegroup": 6
},
{
"id": "mp-755192",
"created_at": "2022-09-04T14:46:25.904162Z",
"structure_string": "Fe1 Sb3 P4 O16\n1.0\n6.928173 0.000000 0.000000\n0.000000 4.985206 0.000000\n0.000000 0.504699 10.225435\nFe Sb P O\n1 3 4 16\ndirect\n0.500000 0.968944 0.731270 Fe\n0.000000 0.045621 0.281318 Sb\n0.000000 0.454665 0.783414 Sb\n0.500000 0.546074 0.222885 Sb\n0.500000 0.089832 0.413159 P\n0.500000 0.377835 0.891526 P\n0.000000 0.631221 0.091176 P\n0.000000 0.899735 0.599656 P\n0.500000 0.135169 0.560413 O\n0.327140 0.241498 0.339986 O\n0.672860 0.241498 0.339986 O\n0.000000 0.206133 0.601010 O\n0.000000 0.324895 0.097506 O\n0.326977 0.238462 0.821095 O\n0.673023 0.238462 0.821095 O\n0.500000 0.314855 0.038470 O\n0.000000 0.739448 0.948340 O\n0.827134 0.753618 0.173460 O\n0.172866 0.753618 0.173460 O\n0.500000 0.683171 0.859596 O\n0.500000 0.787892 0.394335 O\n0.824340 0.763923 0.678725 O\n0.175660 0.763923 0.678725 O\n0.000000 0.799511 0.459393 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Fe",
"Sb",
"P",
"O"
],
"chemical_system": "Fe-O-P-Sb",
"density": 3.7662023774294684,
"density_atomic": 0.06795597009850189,
"volume": 353.1698534391033,
"volume_molar": 8.861827373328543,
"formula_full": "Fe1 Sb3 P4 O16",
"formula_reduced": "FeSb3(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -175.97594167,
"energy_per_atom": -7.332330902916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.72794167,
"band_gap": 1.0490999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0028552,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.868000Z",
"spacegroup": 6
},
{
"id": "mp-1100843",
"created_at": "2022-09-04T14:46:26.599450Z",
"structure_string": "Yb1 V8 O16\n1.0\n3.729732 0.000000 0.000000\n0.000000 9.440485 0.389401\n0.000000 0.462921 8.536890\nYb V O\n1 8 16\ndirect\n0.750000 0.728869 0.741656 Yb\n0.250000 0.211552 0.093671 V\n0.250000 0.044173 0.698290 V\n0.250000 0.657242 0.448697 V\n0.250000 0.425022 0.738876 V\n0.750000 0.486232 0.067104 V\n0.750000 0.339062 0.478680 V\n0.750000 0.960783 0.422303 V\n0.750000 0.994586 0.013092 V\n0.250000 0.039327 0.974213 O\n0.250000 0.237802 0.733708 O\n0.250000 0.672124 0.257953 O\n0.250000 0.904520 0.523596 O\n0.250000 0.155424 0.286419 O\n0.250000 0.457043 0.486747 O\n0.250000 0.625201 0.707183 O\n0.250000 0.417181 0.991468 O\n0.750000 0.954733 0.794194 O\n0.750000 0.128888 0.540106 O\n0.750000 0.198000 0.032383 O\n0.750000 0.405417 0.262878 O\n0.750000 0.428986 0.689362 O\n0.750000 0.710136 0.472854 O\n0.750000 0.658039 0.996567 O\n0.750000 0.918889 0.205591 O\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Yb",
"V",
"O"
],
"chemical_system": "O-V-Yb",
"density": 4.6317840104213985,
"density_atomic": 0.08335676839621971,
"volume": 299.9156574924727,
"volume_molar": 7.2245372221904764,
"formula_full": "Yb1 V8 O16",
"formula_reduced": "YbV8O16",
"formula_anonymous": "AB8C16",
"energy": -212.46419451999995,
"energy_per_atom": -8.498567780799998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.87219452,
"band_gap": 0.5287999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0003414,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.868000Z",
"spacegroup": 6
},
{
"id": "mp-774679",
"created_at": "2022-09-04T14:46:27.346048Z",
"structure_string": "Ti1 Ni3 P4 O16\n1.0\n5.888798 0.000000 0.000000\n0.000000 4.874011 0.000000\n0.000000 0.199345 9.956604\nTi Ni P O\n1 3 4 16\ndirect\n0.500000 0.968324 0.727802 Ti\n0.000000 0.051142 0.280824 Ni\n0.000000 0.462224 0.770210 Ni\n0.500000 0.549602 0.223233 Ni\n0.500000 0.088942 0.401694 P\n0.500000 0.389428 0.905727 P\n0.000000 0.597176 0.098840 P\n0.000000 0.925672 0.594750 P\n0.500000 0.144904 0.556285 O\n0.293913 0.238420 0.334591 O\n0.706087 0.238420 0.334591 O\n0.000000 0.233741 0.607818 O\n0.000000 0.282428 0.117919 O\n0.300141 0.242820 0.828565 O\n0.699859 0.242820 0.828565 O\n0.500000 0.334690 0.053695 O\n0.000000 0.651145 0.947432 O\n0.794727 0.738521 0.168454 O\n0.205273 0.738521 0.168454 O\n0.500000 0.699420 0.869212 O\n0.500000 0.779540 0.385565 O\n0.793242 0.786453 0.673389 O\n0.206758 0.786453 0.673389 O\n0.000000 0.829195 0.448993 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ti",
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P-Ti",
"density": 3.5086600464919706,
"density_atomic": 0.08398212222376455,
"volume": 285.77510742171603,
"volume_molar": 7.170741344157061,
"formula_full": "Ti1 Ni3 P4 O16",
"formula_reduced": "TiNi3(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -181.12831312,
"energy_per_atom": -7.547013046666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.51331312,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.5835651,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.180000Z",
"spacegroup": 6
},
{
"id": "mp-1218522",
"created_at": "2022-09-04T14:46:28.411126Z",
"structure_string": "Sr3 Ca1 Sn4 O12\n1.0\n8.143654 0.000000 0.000000\n0.000000 5.747710 0.000000\n0.000000 0.004979 5.802735\nSr Ca Sn O\n3 1 4 12\ndirect\n0.000000 0.005466 0.967307 Sr\n0.500000 0.507851 0.530620 Sr\n0.500000 0.990767 0.037006 Sr\n0.000000 0.489450 0.453334 Ca\n0.247700 0.500363 0.998520 Sn\n0.752745 0.999075 0.500357 Sn\n0.752300 0.500363 0.998520 Sn\n0.247255 0.999075 0.500357 Sn\n0.206275 0.215258 0.216237 O\n0.800171 0.295216 0.705552 O\n0.710406 0.792098 0.790253 O\n0.291118 0.712909 0.285530 O\n0.289594 0.792098 0.790253 O\n0.708882 0.712909 0.285530 O\n0.793725 0.215258 0.216237 O\n0.199829 0.295216 0.705552 O\n0.000000 0.576620 0.037661 O\n0.000000 0.901716 0.518654 O\n0.500000 0.422270 0.978115 O\n0.500000 0.076021 0.484406 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Sn",
"O"
],
"chemical_system": "Ca-O-Sn-Sr",
"density": 5.928861454973444,
"density_atomic": 0.07363479750210497,
"volume": 271.6107150213629,
"volume_molar": 8.178389788914469,
"formula_full": "Sr3 Ca1 Sn4 O12",
"formula_reduced": "Sr3Ca(SnO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -135.24970193,
"energy_per_atom": -6.762485096499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.00570193,
"band_gap": 1.8809,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002067,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.620000Z",
"spacegroup": 6
},
{
"id": "mp-1235216",
"created_at": "2022-09-04T14:46:28.387735Z",
"structure_string": "Li1 P4 Br12 O4\n1.0\n6.245338 -0.200571 0.000334\n-0.319880 10.744096 0.005798\n0.000094 0.005811 11.207146\nLi P Br O\n1 4 12 4\ndirect\n0.633041 0.795039 0.245137 Li\n0.387545 0.312027 0.244749 P\n0.610443 0.682591 0.745240 P\n0.902507 0.183918 0.745172 P\n0.092893 0.824842 0.245544 P\n0.821671 0.657501 0.590386 Br\n0.889084 0.007709 0.246484 Br\n0.331244 0.790125 0.410427 Br\n0.692243 0.153188 0.901342 Br\n0.189490 0.349320 0.401465 Br\n0.822476 0.657773 0.899817 Br\n0.385991 0.517449 0.745537 Br\n0.691840 0.150117 0.589595 Br\n0.110931 0.026848 0.747009 Br\n0.189785 0.352648 0.088677 Br\n0.331716 0.793191 0.080228 Br\n0.641796 0.463601 0.245974 Br\n0.507199 0.802320 0.745243 O\n0.019125 0.307708 0.743823 O\n0.469206 0.186149 0.243564 O\n0.915188 0.723436 0.244734 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Li",
"P",
"Br",
"O"
],
"chemical_system": "Br-Li-O-P",
"density": 2.5499390457387427,
"density_atomic": 0.027952072375470084,
"volume": 751.2859768647774,
"volume_molar": 21.544523350922827,
"formula_full": "Li1 P4 Br12 O4",
"formula_reduced": "LiP4(Br3O)4",
"formula_anonymous": "AB4C4D12",
"energy": -89.77815722,
"energy_per_atom": -4.275150343809524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.62215722,
"band_gap": 0.5519,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.000565,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.232000Z",
"spacegroup": 6
},
{
"id": "mp-1223533",
"created_at": "2022-09-04T14:46:28.530545Z",
"structure_string": "La4 Zr8 Ni15 As16\n1.0\n3.969072 0.000000 0.000000\n0.000000 9.418549 0.000000\n0.000000 2.633962 19.530920\nLa Zr Ni As\n4 8 15 16\ndirect\n0.500000 0.364863 0.375085 La\n0.500000 0.364150 0.877889 La\n0.000000 0.623103 0.127128 La\n0.000000 0.636119 0.622627 La\n0.500000 0.127556 0.052931 Zr\n0.500000 0.128389 0.552583 Zr\n0.000000 0.872270 0.446695 Zr\n0.000000 0.870466 0.948704 Zr\n0.500000 0.152905 0.225934 Zr\n0.500000 0.141934 0.726930 Zr\n0.000000 0.859659 0.272409 Zr\n0.000000 0.858186 0.773140 Zr\n0.500000 0.887447 0.160532 Ni\n0.500000 0.884890 0.659630 Ni\n0.000000 0.115201 0.340450 Ni\n0.000000 0.114679 0.840569 Ni\n0.500000 0.611317 0.490620 Ni\n0.500000 0.612072 0.989416 Ni\n0.000000 0.387513 0.009169 Ni\n0.000000 0.389362 0.509695 Ni\n0.500000 0.709240 0.362055 Ni\n0.500000 0.709911 0.861807 Ni\n0.000000 0.288234 0.136296 Ni\n0.000000 0.290440 0.637691 Ni\n0.500000 0.434417 0.703907 Ni\n0.000000 0.567603 0.295880 Ni\n0.000000 0.565562 0.796234 Ni\n0.500000 0.972128 0.349349 As\n0.500000 0.970369 0.850998 As\n0.000000 0.029813 0.149937 As\n0.000000 0.029277 0.649146 As\n0.500000 0.828119 0.044643 As\n0.500000 0.832871 0.541978 As\n0.000000 0.169462 0.457255 As\n0.000000 0.166364 0.957947 As\n0.500000 0.666344 0.240434 As\n0.500000 0.668171 0.740800 As\n0.000000 0.335047 0.256889 As\n0.000000 0.331711 0.759290 As\n0.500000 0.405675 0.082155 As\n0.500000 0.407428 0.581501 As\n0.000000 0.592580 0.418365 As\n0.000000 0.592553 0.918356 As\n",
"nsites": 43,
"nelements": 4,
"elements": [
"La",
"Zr",
"Ni",
"As"
],
"chemical_system": "As-La-Ni-Zr",
"density": 7.652119736435554,
"density_atomic": 0.058894233751087224,
"volume": 730.122412012979,
"volume_molar": 10.225348691099708,
"formula_full": "La4 Zr8 Ni15 As16",
"formula_reduced": "La4Zr8Ni15As16",
"formula_anonymous": "A4B8C15D16",
"energy": -288.80194699,
"energy_per_atom": -6.71632434860465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.80194699,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1036454,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.445000Z",
"spacegroup": 6
},
{
"id": "mp-1236645",
"created_at": "2022-09-04T14:46:29.046586Z",
"structure_string": "Li1 Pr2 Br2 O4\n1.0\n0.000000 -4.355673 0.000000\n-5.041949 0.000000 2.638521\n-0.001611 0.000000 -7.596321\nLi Pr Br O\n1 2 2 4\ndirect\n0.750000 0.300188 0.915697 Li\n0.750000 0.161813 0.374250 Pr\n0.250000 0.808576 0.613800 Pr\n0.750000 0.737714 0.925506 Br\n0.250000 0.305115 0.081358 Br\n0.750000 0.607395 0.460462 O\n0.250000 0.273625 0.542694 O\n0.750000 0.040085 0.642782 O\n0.250000 0.990489 0.378635 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Li",
"Pr",
"Br",
"O"
],
"chemical_system": "Br-Li-O-Pr",
"density": 5.101409623329377,
"density_atomic": 0.05394327232096704,
"volume": 166.84193621864907,
"volume_molar": 11.163840273107187,
"formula_full": "Li1 Pr2 Br2 O4",
"formula_reduced": "LiPr2(BrO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -55.52234236999999,
"energy_per_atom": -6.1691491522222215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.59434236999999,
"band_gap": 0.9833,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9985972,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.025000Z",
"spacegroup": 6
},
{
"id": "mp-1224731",
"created_at": "2022-09-04T14:46:28.638460Z",
"structure_string": "Gd12 S6 O4 F16\n1.0\n0.000000 0.000000 -3.789632\n-6.648748 -11.644981 0.000000\n-6.646174 11.643609 0.000000\nGd S O F\n12 6 4 16\ndirect\n0.750000 0.611386 0.473512 Gd\n0.750000 0.526838 0.128901 Gd\n0.750000 0.862390 0.386010 Gd\n0.250000 0.398982 0.538134 Gd\n0.250000 0.474823 0.874334 Gd\n0.250000 0.141088 0.604351 Gd\n0.750000 0.942944 0.718056 Gd\n0.750000 0.282652 0.224579 Gd\n0.750000 0.764054 0.052585 Gd\n0.250000 0.053918 0.290357 Gd\n0.250000 0.707652 0.763716 Gd\n0.250000 0.236352 0.942462 Gd\n0.750000 0.273232 0.801873 S\n0.750000 0.196521 0.474244 S\n0.750000 0.526975 0.718355 S\n0.250000 0.723493 0.193681 S\n0.250000 0.811712 0.531801 S\n0.250000 0.467804 0.281769 S\n0.750000 0.567284 0.979937 O\n0.250000 0.983024 0.418265 O\n0.250000 0.583075 0.563515 O\n0.250000 0.431610 0.019698 O\n0.750000 0.102906 0.902283 F\n0.750000 0.098444 0.202384 F\n0.750000 0.797308 0.894203 F\n0.250000 0.896590 0.098315 F\n0.250000 0.903121 0.800852 F\n0.250000 0.198739 0.101290 F\n0.750000 0.752104 0.681819 F\n0.750000 0.316883 0.068791 F\n0.750000 0.930905 0.249248 F\n0.250000 0.253618 0.323353 F\n0.250000 0.680494 0.927721 F\n0.250000 0.066881 0.744976 F\n0.750000 0.666327 0.333098 F\n0.250000 0.336247 0.669842 F\n0.750000 0.021297 0.588354 F\n0.750000 0.410327 0.433335 F\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Gd",
"S",
"O",
"F"
],
"chemical_system": "F-Gd-O-S",
"density": 6.927097363405428,
"density_atomic": 0.06477203911188126,
"volume": 586.672899618959,
"volume_molar": 9.297438898901898,
"formula_full": "Gd12 S6 O4 F16",
"formula_reduced": "Gd6S3(OF4)2",
"formula_anonymous": "A2B3C6D8",
"energy": -385.6403727,
"energy_per_atom": -10.148430860526316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.5003727,
"band_gap": 1.5214,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.9999985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.424000Z",
"spacegroup": 6
},
{
"id": "mp-1218118",
"created_at": "2022-09-04T14:46:29.082421Z",
"structure_string": "Sr1 Sm3 Mn4 O12\n1.0\n7.759847 0.000000 0.000000\n0.000000 5.466754 0.000000\n0.000000 0.029955 5.652302\nSr Sm Mn O\n1 3 4 12\ndirect\n0.500000 0.492061 0.540405 Sr\n0.000000 0.987300 0.945883 Sm\n0.000000 0.514153 0.441121 Sm\n0.500000 0.015253 0.055914 Sm\n0.250493 0.497407 0.997346 Mn\n0.250899 0.002039 0.500929 Mn\n0.749101 0.002039 0.500929 Mn\n0.749507 0.497407 0.997346 Mn\n0.801102 0.781825 0.202728 O\n0.718358 0.282688 0.288980 O\n0.711612 0.204532 0.810248 O\n0.803960 0.715462 0.705371 O\n0.288388 0.204532 0.810248 O\n0.196040 0.715462 0.705371 O\n0.198898 0.781825 0.202728 O\n0.281642 0.282688 0.288980 O\n0.500000 0.593337 0.988506 O\n0.000000 0.093833 0.529475 O\n0.000000 0.410043 0.020864 O\n0.500000 0.935567 0.469597 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Sm",
"Mn",
"O"
],
"chemical_system": "Mn-O-Sm-Sr",
"density": 6.582153875913268,
"density_atomic": 0.0834107349558047,
"volume": 239.7772901844952,
"volume_molar": 7.219862962711983,
"formula_full": "Sr1 Sm3 Mn4 O12",
"formula_reduced": "SrSm3Mn4O12",
"formula_anonymous": "AB3C4D12",
"energy": -169.19758166000005,
"energy_per_atom": -8.459879083000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.28158166,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.000159,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.312000Z",
"spacegroup": 6
}
]
}