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=total_magnetization&page=10418",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=10416",
"results": [
{
"id": "mp-1176034",
"created_at": "2022-09-04T14:42:08.025629Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.166845 0.000000 0.000000\n-1.964982 -5.575883 0.000000\n-1.864114 0.196241 -9.857990\nLi Mn Co O\n9 2 5 16\ndirect\n0.993433 0.505042 0.999625 Li\n0.999116 0.252665 0.253145 Li\n0.499489 0.619604 0.870777 Li\n0.507156 0.377238 0.128370 Li\n0.993890 0.733050 0.742985 Li\n0.486007 0.875748 0.624996 Li\n0.012862 0.006252 0.504533 Li\n0.503739 0.127361 0.376399 Li\n0.500080 0.375872 0.625539 Li\n0.999665 0.998322 0.000200 Mn\n0.500711 0.128911 0.870946 Mn\n0.998444 0.747236 0.253908 Co\n0.999465 0.502306 0.499646 Co\n0.006441 0.253468 0.742903 Co\n0.499755 0.873806 0.125317 Co\n0.500167 0.624707 0.376937 Co\n0.249641 0.283997 0.925792 O\n0.228500 0.053424 0.184817 O\n0.738344 0.417709 0.817341 O\n0.720876 0.171621 0.058274 O\n0.215100 0.544490 0.678789 O\n0.758558 0.663942 0.544213 O\n0.231927 0.798437 0.440604 O\n0.729083 0.911937 0.304474 O\n0.767961 0.702534 0.063624 O\n0.773424 0.446124 0.319652 O\n0.279720 0.824786 0.945203 O\n0.268009 0.585467 0.195591 O\n0.746497 0.967392 0.818278 O\n0.256733 0.061415 0.701735 O\n0.790444 0.212875 0.564513 O\n0.244764 0.352260 0.440875 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.227278062456561,
"density_atomic": 0.11267369050798133,
"volume": 284.00596319984083,
"volume_molar": 5.344762147090067,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.33916575,
"energy_per_atom": -6.5105989296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.82116575,
"band_gap": 0.7864,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9999697,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.520000Z",
"spacegroup": 1
},
{
"id": "mp-1175518",
"created_at": "2022-09-04T14:40:55.536877Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.891278 0.000000 0.000000\n-2.640425 -5.884731 0.000000\n-2.877475 0.143451 -8.124765\nLi Mn Co O\n9 2 5 16\ndirect\n0.757409 0.744921 0.257177 Li\n0.251977 0.998108 0.499050 Li\n0.246153 0.747477 0.254916 Li\n0.748023 0.001892 0.500950 Li\n0.753847 0.252523 0.745084 Li\n0.242591 0.255079 0.742823 Li\n0.244215 0.500818 0.000190 Li\n0.755785 0.499182 0.999810 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.515862 0.258448 0.254646 Co\n0.484138 0.741552 0.745354 Co\n0.500000 0.000000 0.000000 Co\n0.001378 0.254233 0.251283 Co\n0.998622 0.745767 0.748717 Co\n0.112600 0.012461 0.237329 O\n0.610601 0.257121 0.489158 O\n0.607983 0.010931 0.234167 O\n0.148670 0.269396 0.485663 O\n0.126220 0.520663 0.754494 O\n0.600901 0.503814 0.737909 O\n0.646661 0.779278 0.990671 O\n0.114779 0.762093 0.990286 O\n0.399099 0.496186 0.262091 O\n0.851330 0.730604 0.514337 O\n0.873780 0.479337 0.245506 O\n0.389399 0.742879 0.510842 O\n0.392017 0.989069 0.765833 O\n0.887400 0.987539 0.762671 O\n0.885221 0.237907 0.009714 O\n0.353339 0.220722 0.009329 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.262273698719275,
"density_atomic": 0.11360646271533016,
"volume": 281.67411637649633,
"volume_molar": 5.300878678962132,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.10006671,
"energy_per_atom": -6.5343770846875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.58206671,
"band_gap": 0.6404000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999699,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.303000Z",
"spacegroup": 2
},
{
"id": "mp-1303308",
"created_at": "2022-09-04T14:46:10.348331Z",
"structure_string": "Na4 V8 O16\n1.0\n2.947144 0.000032 -0.000213\n0.000100 9.275630 0.019371\n-0.000789 0.022549 10.874751\nNa V O\n4 8 16\ndirect\n0.749987 0.256113 0.846620 Na\n0.749978 0.755141 0.653506 Na\n0.249983 0.244191 0.348565 Na\n0.250013 0.745877 0.151679 Na\n0.750001 0.434435 0.610889 V\n0.250000 0.080162 0.604775 V\n0.749888 0.920451 0.395768 V\n0.750006 0.415487 0.106227 V\n0.249991 0.566930 0.388445 V\n0.250039 0.065258 0.109434 V\n0.749989 0.934034 0.889121 V\n0.249982 0.578221 0.896509 V\n0.250022 0.479579 0.214140 O\n0.250297 0.980244 0.283798 O\n0.749916 0.019589 0.717577 O\n0.750002 0.520502 0.781756 O\n0.749981 0.423951 0.427085 O\n0.250005 0.576867 0.570766 O\n0.249986 0.076473 0.925122 O\n0.750034 0.923796 0.069579 O\n0.750018 0.112794 0.481006 O\n0.249838 0.886813 0.519123 O\n0.249990 0.385403 0.983839 O\n0.749995 0.607747 0.023031 O\n0.750064 0.709751 0.349276 O\n0.249979 0.290806 0.648764 O\n0.249987 0.790147 0.852891 O\n0.750031 0.219237 0.150707 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"V",
"O"
],
"chemical_system": "Na-O-V",
"density": 4.219983050505093,
"density_atomic": 0.09418805304628837,
"volume": 297.27761743030726,
"volume_molar": 6.393741632009784,
"formula_full": "Na4 V8 O16",
"formula_reduced": "NaV2O4",
"formula_anonymous": "AB2C4",
"energy": -224.97501737,
"energy_per_atom": -8.034822048928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.38301737,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999709,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.548000Z",
"spacegroup": 6
},
{
"id": "mp-1210612",
"created_at": "2022-09-04T14:40:31.917668Z",
"structure_string": "P4 N8 O16\n1.0\n5.493981 0.000000 0.000000\n0.000000 9.915168 0.000000\n0.000000 4.597997 10.272962\nP N O\n4 8 16\ndirect\n0.939576 0.916692 0.172125 P\n0.060424 0.083308 0.827875 P\n0.439576 0.583308 0.827875 P\n0.560424 0.416692 0.172125 P\n0.917697 0.648284 0.561325 N\n0.082303 0.351716 0.438675 N\n0.417697 0.851716 0.438675 N\n0.582303 0.148284 0.561325 N\n0.200903 0.725130 0.126361 N\n0.799097 0.274870 0.873639 N\n0.700903 0.774870 0.873639 N\n0.299097 0.225130 0.126361 N\n0.665950 0.702231 0.797981 O\n0.334050 0.297769 0.202019 O\n0.165950 0.797769 0.202019 O\n0.834050 0.202231 0.797981 O\n0.943794 0.984748 0.265355 O\n0.056206 0.015252 0.734645 O\n0.443794 0.515252 0.734645 O\n0.556206 0.484748 0.265355 O\n0.777523 0.921743 0.066736 O\n0.222477 0.078257 0.933264 O\n0.277523 0.578257 0.933264 O\n0.722477 0.421743 0.066736 O\n0.786052 0.678882 0.472617 O\n0.213948 0.321118 0.527383 O\n0.286052 0.821118 0.527383 O\n0.713948 0.178882 0.472617 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"P",
"N",
"O"
],
"chemical_system": "N-O-P",
"density": 1.4597466317963792,
"density_atomic": 0.05003514000828916,
"volume": 559.6067083126245,
"volume_molar": 12.03582274178174,
"formula_full": "P4 N8 O16",
"formula_reduced": "P(NO2)2",
"formula_anonymous": "AB2C4",
"energy": -183.57574043,
"energy_per_atom": -6.556276443928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.58374043,
"band_gap": 0.1026,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999714,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.824000Z",
"spacegroup": 14
},
{
"id": "mp-754522",
"created_at": "2022-09-04T14:46:57.574999Z",
"structure_string": "Li4 V4 Co4 O16\n1.0\n4.949428 0.000000 0.000000\n0.000000 6.070351 0.000000\n0.000000 0.000000 10.560030\nLi V Co O\n4 4 4 16\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.931175 0.750000 0.905719 V\n0.568825 0.750000 0.405719 V\n0.431175 0.250000 0.594281 V\n0.068825 0.250000 0.094281 V\n0.488771 0.750000 0.730233 Co\n0.011229 0.750000 0.230233 Co\n0.988771 0.250000 0.769767 Co\n0.511229 0.250000 0.269767 Co\n0.777878 0.522687 0.829551 O\n0.722122 0.522687 0.329551 O\n0.704749 0.750000 0.557029 O\n0.282068 0.750000 0.905753 O\n0.217932 0.750000 0.405753 O\n0.795251 0.750000 0.057029 O\n0.777878 0.977313 0.829551 O\n0.722122 0.977313 0.329551 O\n0.222122 0.022687 0.170449 O\n0.277878 0.022687 0.670449 O\n0.295251 0.250000 0.442971 O\n0.204749 0.250000 0.942971 O\n0.782068 0.250000 0.594247 O\n0.717932 0.250000 0.094247 O\n0.277878 0.477313 0.670449 O\n0.222122 0.477313 0.170449 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"Co",
"O"
],
"chemical_system": "Co-Li-O-V",
"density": 3.7853451321990117,
"density_atomic": 0.0882519001349581,
"volume": 317.2736219524039,
"volume_molar": 6.823808610115723,
"formula_full": "Li4 V4 Co4 O16",
"formula_reduced": "LiVCoO4",
"formula_anonymous": "ABCD4",
"energy": -210.04220164,
"energy_per_atom": -7.501507201428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.69820164,
"band_gap": 1.7869000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999719,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.525000Z",
"spacegroup": 62
},
{
"id": "mp-775175",
"created_at": "2022-09-04T14:39:44.396280Z",
"structure_string": "Li2 V2 Fe2 O8\n1.0\n-2.960584 2.998090 4.269706\n2.960584 -2.998090 4.269706\n2.960584 2.998090 -4.269706\nLi V Fe O\n2 2 2 8\ndirect\n0.130868 0.880868 0.250000 Li\n0.869132 0.119132 0.750000 Li\n0.500000 0.500000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.268578 0.290008 0.521430 O\n0.276376 0.744086 0.532290 O\n0.711797 0.744086 0.967710 O\n0.268578 0.747148 0.978570 O\n0.731422 0.252852 0.021430 O\n0.723624 0.255914 0.467710 O\n0.288204 0.255914 0.032290 O\n0.731422 0.709992 0.478570 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-V",
"density": 3.8935687155413454,
"density_atomic": 0.0923523644678088,
"volume": 151.59330332987815,
"volume_molar": 6.520830078042165,
"formula_full": "Li2 V2 Fe2 O8",
"formula_reduced": "LiVFeO4",
"formula_anonymous": "ABCD4",
"energy": -109.00548468,
"energy_per_atom": -7.786106048571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.59748468,
"band_gap": 0.8479000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.999972,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.958000Z",
"spacegroup": 74
},
{
"id": "mp-1176240",
"created_at": "2022-09-04T14:44:17.139348Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.810962 0.000000 0.000000\n0.000000 5.843235 0.000000\n0.000000 0.046488 8.473342\nLi Mn Co O\n9 2 5 16\ndirect\n0.250523 0.000000 0.500000 Li\n0.253498 0.500000 0.000000 Li\n0.501014 0.746981 0.741292 Li\n0.501014 0.253019 0.258708 Li\n0.746181 0.500000 0.000000 Li\n0.747599 0.000000 0.500000 Li\n0.998337 0.254166 0.257184 Li\n0.998337 0.745834 0.742816 Li\n0.746377 0.500000 0.500000 Li\n0.002585 0.745092 0.252202 Mn\n0.002585 0.254908 0.747798 Mn\n0.249019 0.500000 0.500000 Co\n0.255619 0.000000 0.000000 Co\n0.504961 0.258251 0.743080 Co\n0.504961 0.741749 0.256920 Co\n0.748169 0.000000 0.000000 Co\n0.247788 0.977241 0.243216 O\n0.236362 0.485598 0.757735 O\n0.479293 0.731358 0.490136 O\n0.501998 0.232208 0.998487 O\n0.752794 0.475316 0.754153 O\n0.764120 0.985769 0.249122 O\n0.999790 0.233176 0.981730 O\n0.012466 0.734022 0.478224 O\n0.247788 0.022759 0.756784 O\n0.236362 0.514402 0.242265 O\n0.501998 0.767792 0.001513 O\n0.479293 0.268642 0.509864 O\n0.752794 0.524684 0.245847 O\n0.764120 0.014231 0.750878 O\n0.012466 0.265978 0.521776 O\n0.999790 0.766824 0.018270 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.172844015785122,
"density_atomic": 0.11122280773255527,
"volume": 287.71077310821653,
"volume_molar": 5.414483668206572,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.91703419,
"energy_per_atom": -6.5286573184375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.39903419,
"band_gap": 0.4415999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.826000Z",
"spacegroup": 3
},
{
"id": "mp-1639253",
"created_at": "2022-09-04T14:39:47.618498Z",
"structure_string": "Li4 Ni8 O12\n1.0\n-1.697696 4.087017 2.521670\n-0.863909 4.328259 -2.509932\n-8.449405 -4.048229 -2.532394\nLi Ni O\n4 8 12\ndirect\n0.912482 0.677525 0.753373 Li\n0.420799 0.655903 0.246624 Li\n0.253627 0.994688 0.752736 Li\n0.079697 0.338703 0.247280 Li\n0.333274 0.332766 0.000322 Ni\n0.000057 0.000592 0.999712 Ni\n0.582174 0.335905 0.751119 Ni\n0.751051 0.997437 0.248888 Ni\n0.166714 0.666725 0.499955 Ni\n0.666715 0.666538 0.000009 Ni\n0.833781 0.332687 0.498935 Ni\n0.499468 0.000766 0.501081 Ni\n0.932180 0.360519 0.882768 O\n0.205394 0.355171 0.615559 O\n0.127857 0.978138 0.384491 O\n0.401382 0.972577 0.117123 O\n0.621676 0.008848 0.873200 O\n0.865117 0.010128 0.623609 O\n0.468196 0.323284 0.376405 O\n0.711666 0.324453 0.126812 O\n0.323123 0.662478 0.884088 O\n0.515276 0.660549 0.613494 O\n0.818038 0.672837 0.386528 O\n0.010259 0.670785 0.115889 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 5.332938755103288,
"density_atomic": 0.11181960188987036,
"volume": 214.63142055931553,
"volume_molar": 5.38558594219565,
"formula_full": "Li4 Ni8 O12",
"formula_reduced": "LiNi2O3",
"formula_anonymous": "AB2C3",
"energy": -146.88327277,
"energy_per_atom": -6.120136365416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.31127277000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999726,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.596000Z",
"spacegroup": 2
},
{
"id": "mp-757839",
"created_at": "2022-09-04T14:46:23.630742Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n-1.053205 -0.347948 5.801322\n6.458357 -0.052885 0.058300\n2.645176 9.082183 0.098697\nLi Co P O\n4 4 4 16\ndirect\n0.593945 0.164324 0.261873 Li\n0.407212 0.835142 0.737712 Li\n0.427407 0.343337 0.674849 Li\n0.571620 0.657654 0.325198 Li\n0.024855 0.921801 0.287285 Co\n0.802082 0.372229 0.928156 Co\n0.975385 0.077828 0.712997 Co\n0.197377 0.628222 0.071777 Co\n0.155150 0.287606 0.381311 P\n0.845710 0.711671 0.618728 P\n0.281430 0.174303 0.999761 P\n0.717875 0.826300 0.000271 P\n0.528457 0.259609 0.048899 O\n0.470844 0.741085 0.950954 O\n0.300910 0.119436 0.356859 O\n0.700745 0.880254 0.643519 O\n0.908417 0.217451 0.323591 O\n0.092789 0.780829 0.676211 O\n0.797974 0.051955 0.893349 O\n0.201541 0.948551 0.106605 O\n0.122820 0.339291 0.012615 O\n0.876490 0.661172 0.987474 O\n0.168560 0.284565 0.546462 O\n0.831350 0.714979 0.453506 O\n0.271350 0.159512 0.838505 O\n0.727911 0.841230 0.161557 O\n0.738848 0.476164 0.704787 O\n0.260951 0.523497 0.295192 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.125462197637941,
"density_atomic": 0.08191324371190038,
"volume": 341.8250667557455,
"volume_molar": 7.351852383212486,
"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -202.18541036,
"energy_per_atom": -7.220907512857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.64141036,
"band_gap": 2.1978,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9999752,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.556000Z",
"spacegroup": 2
},
{
"id": "mp-759979",
"created_at": "2022-09-04T14:40:18.545769Z",
"structure_string": "Li12 V8 O16 F8\n1.0\n5.997450 0.000000 0.000000\n0.000000 5.193949 0.000000\n0.000000 0.012953 14.802856\nLi V O F\n12 8 16 8\ndirect\n0.977409 0.500000 0.000000 Li\n0.001642 0.155631 0.871347 Li\n0.001642 0.844369 0.128653 Li\n0.758441 0.000000 0.500000 Li\n0.748737 0.000000 0.000000 Li\n0.521869 0.500000 0.000000 Li\n0.498376 0.500000 0.500000 Li\n0.496163 0.156564 0.869852 Li\n0.496163 0.843436 0.130148 Li\n0.243001 0.000000 0.500000 Li\n0.250344 0.692665 0.871892 Li\n0.250344 0.307335 0.128108 Li\n0.001424 0.168271 0.333327 V\n0.001424 0.831729 0.666673 V\n0.748737 0.668288 0.336714 V\n0.748737 0.331712 0.663286 V\n0.501282 0.167342 0.327724 V\n0.501282 0.832658 0.672276 V\n0.248607 0.659966 0.335059 V\n0.248607 0.340034 0.664941 V\n0.015472 0.515838 0.270646 O\n0.015472 0.484162 0.729354 O\n0.003862 0.154593 0.591793 O\n0.003862 0.845407 0.408207 O\n0.746851 0.998136 0.267512 O\n0.746851 0.001864 0.732488 O\n0.731402 0.681454 0.594388 O\n0.731402 0.318546 0.405612 O\n0.491861 0.501193 0.267770 O\n0.491861 0.498807 0.732230 O\n0.487844 0.171388 0.590551 O\n0.487844 0.828612 0.409449 O\n0.262994 0.998071 0.265762 O\n0.262994 0.001929 0.734238 O\n0.265498 0.670699 0.594458 O\n0.265498 0.329301 0.405542 O\n0.995281 0.171490 0.081739 F\n0.995281 0.828510 0.918261 F\n0.749356 0.690344 0.076574 F\n0.749356 0.309656 0.923426 F\n0.504202 0.170902 0.081929 F\n0.504202 0.829098 0.918071 F\n0.248262 0.646499 0.090683 F\n0.248262 0.353501 0.909317 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.2367049750749888,
"density_atomic": 0.09542075426238678,
"volume": 461.1156172483122,
"volume_molar": 6.311143531144591,
"formula_full": "Li12 V8 O16 F8",
"formula_reduced": "Li3V2(O2F)2",
"formula_anonymous": "A2B2C3D4",
"energy": -307.05353369,
"energy_per_atom": -6.978489402045454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.76553369,
"band_gap": 0.6772999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999752,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.506000Z",
"spacegroup": 3
},
{
"id": "mp-1238892",
"created_at": "2022-09-04T14:41:58.545891Z",
"structure_string": "Ti4 Cr4 Ag4 S16\n1.0\n3.458577 0.000000 0.000000\n0.000000 11.807312 0.000000\n0.000000 2.400198 13.971184\nTi Cr Ag S\n4 4 4 16\ndirect\n0.000000 0.065520 0.872638 Ti\n0.500000 0.388774 0.248334 Ti\n0.000000 0.612020 0.790760 Ti\n0.000000 0.885322 0.263419 Ti\n0.500000 0.972993 0.073646 Cr\n0.000000 0.427461 0.433314 Cr\n0.500000 0.527500 0.615439 Cr\n0.500000 0.152895 0.654330 Cr\n0.000000 0.665141 0.039049 Ag\n0.500000 0.353338 0.008649 Ag\n0.500000 0.086503 0.421125 Ag\n0.000000 0.871714 0.644422 Ag\n0.000000 0.447351 0.127422 S\n0.500000 0.573783 0.912331 S\n0.500000 0.892121 0.377002 S\n0.000000 0.072784 0.567364 S\n0.500000 0.153567 0.962728 S\n0.000000 0.889513 0.989967 S\n0.000000 0.592747 0.508067 S\n0.500000 0.353129 0.543636 S\n0.500000 0.791243 0.180976 S\n0.000000 0.218291 0.742935 S\n0.000000 0.271075 0.337973 S\n0.500000 0.707070 0.681681 S\n0.000000 0.055613 0.160978 S\n0.500000 0.987511 0.781545 S\n0.500000 0.532061 0.331693 S\n0.000000 0.452959 0.728580 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ti",
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-S-Ti",
"density": 3.911608851596738,
"density_atomic": 0.04907681055242393,
"volume": 570.5342234921798,
"volume_molar": 12.270847865240018,
"formula_full": "Ti4 Cr4 Ag4 S16",
"formula_reduced": "TiCrAgS4",
"formula_anonymous": "ABCD4",
"energy": -176.92313234,
"energy_per_atom": -6.3186832978571426,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.87513234,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999753,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.889000Z",
"spacegroup": 6
},
{
"id": "mp-757831",
"created_at": "2022-09-04T14:41:06.187260Z",
"structure_string": "Li8 Co4 P8 O28\n1.0\n6.460170 3.980761 0.000000\n-6.460170 3.980761 0.000000\n0.000000 0.413838 10.986295\nLi Co P O\n8 4 8 28\ndirect\n0.722702 0.293799 0.997672 Li\n0.293799 0.722702 0.497672 Li\n0.719124 0.280876 0.750000 Li\n0.291166 0.708834 0.750000 Li\n0.708834 0.291166 0.250000 Li\n0.280876 0.719124 0.250000 Li\n0.706201 0.277298 0.502328 Li\n0.277298 0.706201 0.002328 Li\n0.689031 0.689832 0.886270 Co\n0.689832 0.689031 0.386270 Co\n0.310168 0.310969 0.613730 Co\n0.310969 0.310168 0.113730 Co\n0.700791 0.910177 0.631229 P\n0.910177 0.700791 0.131229 P\n0.906903 0.677334 0.633410 P\n0.677334 0.906903 0.133410 P\n0.322666 0.093097 0.866590 P\n0.093097 0.322666 0.366590 P\n0.089823 0.299209 0.868771 P\n0.299209 0.089823 0.368771 P\n0.908064 0.893741 0.626904 O\n0.893741 0.908064 0.126904 O\n0.584194 0.801993 0.519059 O\n0.801993 0.584194 0.019059 O\n0.802210 0.576162 0.755540 O\n0.576162 0.802210 0.255540 O\n0.589045 0.798733 0.749822 O\n0.798733 0.589045 0.249822 O\n0.782495 0.564868 0.524646 O\n0.564868 0.782495 0.024646 O\n0.283225 0.879926 0.874150 O\n0.879926 0.283225 0.374150 O\n0.872830 0.243891 0.873324 O\n0.243891 0.872830 0.373324 O\n0.756109 0.127170 0.626676 O\n0.127170 0.756109 0.126676 O\n0.120074 0.716775 0.625850 O\n0.716775 0.120074 0.125850 O\n0.435132 0.217505 0.975354 O\n0.217505 0.435132 0.475354 O\n0.201267 0.410955 0.750178 O\n0.410955 0.201267 0.250178 O\n0.423838 0.197790 0.744460 O\n0.197790 0.423838 0.244460 O\n0.198007 0.415806 0.980941 O\n0.415806 0.198007 0.480941 O\n0.106259 0.091936 0.873096 O\n0.091936 0.106259 0.373096 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 2.9006140166611294,
"density_atomic": 0.08494736947970825,
"volume": 565.0557550397834,
"volume_molar": 7.089261029370115,
"formula_full": "Li8 Co4 P8 O28",
"formula_reduced": "Li2CoP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -344.09690923,
"energy_per_atom": -7.1686856089583335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.30890923,
"band_gap": 2.3733000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999757,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.941000Z",
"spacegroup": 15
}
]
}