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=-is_magnetic&page=110",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=108",
"results": [
{
"id": "mp-776047",
"created_at": "2022-09-04T14:48:08.218431Z",
"structure_string": "Mn3 Cr2 Ni1 P6 O24\n1.0\n7.217568 -4.306765 0.000000\n7.217568 4.306765 0.000000\n4.647697 0.000000 7.002887\nMn Cr Ni P O\n3 2 1 6 24\ndirect\n0.143902 0.143902 0.143902 Mn\n0.356409 0.356409 0.356409 Mn\n0.644820 0.644820 0.644820 Mn\n0.998714 0.998714 0.998714 Cr\n0.500243 0.500243 0.500243 Cr\n0.856597 0.856597 0.856597 Ni\n0.750445 0.046413 0.452492 P\n0.046413 0.452492 0.750445 P\n0.452492 0.750445 0.046413 P\n0.547507 0.249498 0.954958 P\n0.954958 0.547507 0.249498 P\n0.249498 0.954958 0.547507 P\n0.321830 0.113549 0.503720 O\n0.503720 0.321830 0.113549 O\n0.901383 0.065911 0.245645 O\n0.113549 0.503720 0.321830 O\n0.817928 0.015690 0.603801 O\n0.588087 0.252022 0.436837 O\n0.065911 0.245645 0.901383 O\n0.252022 0.436837 0.588087 O\n0.393121 0.180853 0.989295 O\n0.436837 0.588087 0.252022 O\n0.750554 0.098648 0.939753 O\n0.989295 0.393121 0.180853 O\n0.015690 0.603801 0.817928 O\n0.245645 0.901383 0.065911 O\n0.559232 0.408682 0.751881 O\n0.603801 0.817928 0.015690 O\n0.751881 0.559232 0.408682 O\n0.939753 0.750554 0.098648 O\n0.408681 0.751881 0.559232 O\n0.180853 0.989295 0.393121 O\n0.891810 0.487043 0.680725 O\n0.098648 0.939753 0.750554 O\n0.487043 0.680725 0.891810 O\n0.680725 0.891810 0.487043 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Mn",
"Cr",
"Ni",
"P",
"O"
],
"chemical_system": "Cr-Mn-Ni-O-P",
"density": 3.422560222254362,
"density_atomic": 0.08269006385690789,
"volume": 435.3606506133152,
"volume_molar": 7.2827864426626805,
"formula_full": "Mn3 Cr2 Ni1 P6 O24",
"formula_reduced": "Mn3Cr2Ni(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -288.32613544000003,
"energy_per_atom": -8.009059317777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.29513544,
"band_gap": 0.0209000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.0083256,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.406000Z",
"spacegroup": 146
},
{
"id": "mp-27884",
"created_at": "2022-09-04T14:48:08.224790Z",
"structure_string": "Ti12 Fe12 O4\n1.0\n0.000000 5.764901 5.764901\n5.764901 0.000000 5.764901\n5.764901 5.764901 0.000000\nTi Fe O\n12 12 4\ndirect\n0.317676 0.682324 0.317676 Ti\n0.567676 0.932324 0.567676 Ti\n0.317676 0.317676 0.682324 Ti\n0.682324 0.317676 0.317676 Ti\n0.317676 0.682324 0.682324 Ti\n0.682324 0.682324 0.317676 Ti\n0.932324 0.932324 0.567676 Ti\n0.567676 0.567676 0.932324 Ti\n0.682324 0.317676 0.682324 Ti\n0.932324 0.567676 0.567676 Ti\n0.567676 0.932324 0.932324 Ti\n0.932324 0.567676 0.932324 Ti\n0.915450 0.915450 0.915450 Fe\n0.996349 0.334550 0.334550 Fe\n0.334550 0.334550 0.996349 Fe\n0.334550 0.996349 0.334550 Fe\n0.915450 0.915450 0.253651 Fe\n0.915450 0.253651 0.915450 Fe\n0.253651 0.915450 0.915450 Fe\n0.334550 0.334550 0.334550 Fe\n0.125000 0.125000 0.625000 Fe\n0.125000 0.625000 0.125000 Fe\n0.625000 0.125000 0.125000 Fe\n0.125000 0.125000 0.125000 Fe\n0.625000 0.625000 0.125000 O\n0.625000 0.125000 0.625000 O\n0.125000 0.625000 0.625000 O\n0.625000 0.625000 0.625000 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 5.670626915074534,
"density_atomic": 0.07307224911849125,
"volume": 383.1824028653646,
"volume_molar": 8.241351310036617,
"formula_full": "Ti12 Fe12 O4",
"formula_reduced": "Ti3Fe3O",
"formula_anonymous": "AB3C3",
"energy": -190.41097878,
"energy_per_atom": -6.800392099285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.59097878,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1197137,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:32.317000Z",
"spacegroup": 227
},
{
"id": "mp-1076090",
"created_at": "2022-09-04T14:48:08.234056Z",
"structure_string": "Ba4 Sr28 Fe32 O80\n1.0\n-0.002613 0.017978 11.248567\n11.582197 -0.007322 -0.002722\n-5.799755 15.781802 -5.597628\nBa Sr Fe O\n4 28 32 80\ndirect\n0.307863 0.063090 0.114060 Ba\n0.307865 0.562362 0.113636 Ba\n0.807423 0.063537 0.114050 Ba\n0.056407 0.801201 0.113298 Ba\n0.305803 0.064238 0.608799 Sr\n0.305631 0.563859 0.608560 Sr\n0.805685 0.063991 0.608439 Sr\n0.805717 0.561797 0.108395 Sr\n0.805652 0.563821 0.608371 Sr\n0.198128 0.437382 0.392321 Sr\n0.197545 0.435318 0.890449 Sr\n0.197896 0.936751 0.393382 Sr\n0.197421 0.935999 0.890183 Sr\n0.697267 0.436524 0.391588 Sr\n0.696319 0.434933 0.890229 Sr\n0.697501 0.936526 0.391872 Sr\n0.696119 0.936195 0.890381 Sr\n0.054591 0.296451 0.107388 Sr\n0.055804 0.294698 0.608815 Sr\n0.055597 0.794709 0.608533 Sr\n0.555138 0.295829 0.107559 Sr\n0.555898 0.294664 0.608900 Sr\n0.557065 0.794233 0.107916 Sr\n0.555899 0.794843 0.608856 Sr\n0.448217 0.206826 0.394547 Sr\n0.447709 0.205177 0.890246 Sr\n0.448952 0.706232 0.394287 Sr\n0.447316 0.704110 0.890075 Sr\n0.948653 0.207055 0.393774 Sr\n0.946113 0.204972 0.889870 Sr\n0.947976 0.705653 0.392743 Sr\n0.946226 0.703894 0.889993 Sr\n0.999354 0.997252 0.992193 Fe\n0.003770 0.999686 0.500111 Fe\n0.000258 0.497054 0.995580 Fe\n0.004107 0.500258 0.500250 Fe\n0.500550 0.997496 0.994733 Fe\n0.504396 0.999684 0.500137 Fe\n0.503268 0.498370 0.997092 Fe\n0.504281 0.499935 0.500359 Fe\n0.251743 0.247943 0.995790 Fe\n0.254084 0.250661 0.500184 Fe\n0.251669 0.747106 0.994019 Fe\n0.254173 0.750206 0.500549 Fe\n0.752917 0.250129 0.998139 Fe\n0.754303 0.250220 0.499893 Fe\n0.749760 0.746159 0.994582 Fe\n0.754420 0.750167 0.499868 Fe\n0.112351 0.094916 0.254642 Fe\n0.107362 0.089267 0.749287 Fe\n0.105782 0.587793 0.250912 Fe\n0.107330 0.588899 0.749136 Fe\n0.611952 0.091816 0.252751 Fe\n0.607488 0.089628 0.749568 Fe\n0.612820 0.590544 0.252333 Fe\n0.606947 0.588773 0.749086 Fe\n0.359573 0.410309 0.252426 Fe\n0.357502 0.410120 0.749494 Fe\n0.365060 0.911445 0.254437 Fe\n0.357213 0.910334 0.749251 Fe\n0.858017 0.412188 0.250542 Fe\n0.857204 0.410088 0.749298 Fe\n0.858052 0.907100 0.252482 Fe\n0.856872 0.910456 0.748875 Fe\n0.124443 0.122091 0.491807 O\n0.121176 0.121837 0.988727 O\n0.124494 0.622078 0.491678 O\n0.121615 0.619794 0.987291 O\n0.624673 0.122062 0.491842 O\n0.621256 0.122359 0.989126 O\n0.624559 0.621846 0.491737 O\n0.623266 0.620311 0.990250 O\n0.128043 0.373498 0.003607 O\n0.132937 0.378817 0.509432 O\n0.128400 0.874972 0.001185 O\n0.133367 0.878221 0.509421 O\n0.632352 0.378499 0.007527 O\n0.633340 0.378420 0.509297 O\n0.628024 0.873928 0.004498 O\n0.633766 0.878406 0.509735 O\n0.374482 0.119475 0.491974 O\n0.373111 0.118915 0.988590 O\n0.374397 0.619636 0.491832 O\n0.374366 0.619230 0.989316 O\n0.874474 0.119478 0.491779 O\n0.873487 0.119995 0.988727 O\n0.874474 0.619345 0.491689 O\n0.869920 0.616011 0.988267 O\n0.382843 0.376689 0.004279 O\n0.383744 0.381775 0.510401 O\n0.382078 0.876389 0.003800 O\n0.382938 0.880935 0.509681 O\n0.880934 0.379083 0.006023 O\n0.883514 0.381377 0.509594 O\n0.877905 0.877229 0.001524 O\n0.883438 0.881162 0.509845 O\n0.076650 0.097212 0.143527 O\n0.081575 0.096428 0.640392 O\n0.072835 0.586420 0.139270 O\n0.081578 0.596453 0.640336 O\n0.576335 0.098253 0.142524 O\n0.581617 0.096437 0.640529 O\n0.582770 0.595911 0.142188 O\n0.581632 0.596530 0.640383 O\n0.440654 0.401298 0.361009 O\n0.441367 0.404087 0.858660 O\n0.444622 0.900754 0.362493 O\n0.440588 0.904092 0.858534 O\n0.941465 0.403589 0.359358 O\n0.939602 0.403369 0.858376 O\n0.940712 0.901261 0.361671 O\n0.940081 0.904308 0.858137 O\n0.331639 0.305569 0.139648 O\n0.331411 0.294060 0.640459 O\n0.333733 0.805840 0.141416 O\n0.331432 0.793935 0.640327 O\n0.831119 0.303625 0.138914 O\n0.831485 0.294037 0.640328 O\n0.824392 0.795288 0.140792 O\n0.831496 0.793873 0.640302 O\n0.194018 0.211894 0.363042 O\n0.190676 0.204917 0.858354 O\n0.191173 0.705675 0.359246 O\n0.191395 0.704756 0.858129 O\n0.696284 0.208331 0.361581 O\n0.689897 0.205455 0.858650 O\n0.695667 0.707638 0.361312 O\n0.688989 0.704403 0.858494 O\n0.449421 0.059946 0.260953 O\n0.436706 0.058119 0.749264 O\n0.448413 0.558236 0.260009 O\n0.436472 0.557910 0.748974 O\n0.948313 0.054075 0.259383 O\n0.936692 0.058218 0.749139 O\n0.935497 0.561793 0.252054 O\n0.936802 0.558016 0.749173 O\n0.187764 0.440911 0.250808 O\n0.186818 0.441094 0.749567 O\n0.200402 0.953395 0.259138 O\n0.186701 0.941140 0.749250 O\n0.687532 0.440052 0.250394 O\n0.686696 0.441206 0.749459 O\n0.688420 0.942120 0.250532 O\n0.686671 0.941338 0.749527 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Sr",
"density": 4.900308684627221,
"density_atomic": 0.0700119975321882,
"volume": 2056.7903370246736,
"volume_molar": 8.601583974562795,
"formula_full": "Ba4 Sr28 Fe32 O80",
"formula_reduced": "BaSr7(Fe2O5)4",
"formula_anonymous": "AB7C8D20",
"energy": -1061.01569628,
"energy_per_atom": -7.368164557499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -933.86369628,
"band_gap": 0.7341000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 159.7030113,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.155000Z",
"spacegroup": 1
},
{
"id": "mp-1523025",
"created_at": "2022-09-04T14:47:59.703280Z",
"structure_string": "Na1 Ce1 Ti4 O12\n1.0\n0.000000 -3.804568 -3.832686\n0.000000 -3.804568 3.832686\n-7.799409 0.000000 0.000000\nNa Ce Ti O\n1 1 4 12\ndirect\n0.987926 0.012074 0.000000 Na\n0.522590 0.477410 0.500000 Ce\n0.493890 0.989081 0.234655 Ti\n0.493890 0.989081 0.765345 Ti\n0.010919 0.506110 0.765345 Ti\n0.010919 0.506110 0.234655 Ti\n0.290268 0.288972 0.276787 O\n0.711028 0.709732 0.276787 O\n0.711028 0.709732 0.723213 O\n0.290268 0.288972 0.723213 O\n0.206938 0.793062 0.212978 O\n0.759477 0.240523 0.302055 O\n0.759477 0.240523 0.697945 O\n0.206938 0.793062 0.787022 O\n0.552590 0.020908 0.000000 O\n0.461478 0.936215 0.500000 O\n0.979092 0.447410 0.000000 O\n0.063785 0.538522 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Na",
"Ce",
"Ti",
"O"
],
"chemical_system": "Ce-Na-O-Ti",
"density": 3.99017441867999,
"density_atomic": 0.07913565896128753,
"volume": 227.4575107639584,
"volume_molar": 7.609895259665403,
"formula_full": "Na1 Ce1 Ti4 O12",
"formula_reduced": "NaCeTi4O12",
"formula_anonymous": "ABC4D12",
"energy": -152.21511622000003,
"energy_per_atom": -8.456395345555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.97111622,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.026000Z",
"spacegroup": 38
},
{
"id": "mp-1181610",
"created_at": "2022-09-04T14:47:59.704425Z",
"structure_string": "K8 Mo4 Se8 O44\n1.0\n12.341252 0.000000 0.000000\n0.000000 9.424881 0.000000\n0.000000 4.138160 9.994271\nK Mo Se O\n8 4 8 44\ndirect\n0.852480 0.624725 0.674694 K\n0.352480 0.875275 0.325306 K\n0.147520 0.375275 0.325306 K\n0.647520 0.124725 0.674694 K\n0.141668 0.957881 0.745998 K\n0.641668 0.542119 0.254002 K\n0.858332 0.042119 0.254002 K\n0.358332 0.457881 0.745998 K\n0.151774 0.142093 0.064807 Mo\n0.651774 0.357907 0.935193 Mo\n0.848226 0.857907 0.935193 Mo\n0.348226 0.642093 0.064807 Mo\n0.128780 0.522513 0.906999 Se\n0.628780 0.977487 0.093001 Se\n0.871220 0.477487 0.093001 Se\n0.371220 0.022513 0.906999 Se\n0.115675 0.766280 0.165914 Se\n0.615675 0.733720 0.834086 Se\n0.884325 0.233720 0.834086 Se\n0.384325 0.266280 0.165914 Se\n0.793172 0.648373 0.063910 O\n0.293172 0.851627 0.936090 O\n0.206828 0.351627 0.936090 O\n0.706828 0.148373 0.063910 O\n0.755452 0.318089 0.787010 O\n0.255452 0.181911 0.212990 O\n0.244548 0.681911 0.212990 O\n0.744548 0.818089 0.787010 O\n0.643046 0.567828 0.789663 O\n0.143046 0.932172 0.210337 O\n0.356954 0.432172 0.210337 O\n0.856954 0.067828 0.789663 O\n0.897657 0.918036 0.058358 O\n0.397657 0.581964 0.941642 O\n0.102343 0.081964 0.941642 O\n0.602343 0.418036 0.058358 O\n0.180495 0.575762 0.032037 O\n0.680495 0.924238 0.967963 O\n0.819505 0.424238 0.967963 O\n0.319505 0.075762 0.032037 O\n0.960060 0.776035 0.885176 O\n0.460060 0.723965 0.114824 O\n0.039940 0.223965 0.114824 O\n0.539940 0.276035 0.885176 O\n0.180184 0.645474 0.760865 O\n0.680184 0.854526 0.239135 O\n0.819816 0.354526 0.239135 O\n0.319816 0.145474 0.760865 O\n0.958213 0.348999 0.705444 O\n0.458213 0.151001 0.294556 O\n0.041787 0.651001 0.294556 O\n0.541787 0.848999 0.705444 O\n0.067295 0.791503 0.504512 O\n0.567295 0.708497 0.495488 O\n0.932705 0.208497 0.495488 O\n0.432705 0.291503 0.504512 O\n0.906349 0.074087 0.517824 O\n0.406349 0.425913 0.482176 O\n0.093651 0.925913 0.482176 O\n0.593651 0.574087 0.517824 O\n0.835891 0.708371 0.363981 O\n0.335891 0.791629 0.636019 O\n0.164109 0.291629 0.636019 O\n0.664109 0.208371 0.363981 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Mo",
"Se",
"O"
],
"chemical_system": "K-Mo-O-Se",
"density": 2.9028816311126366,
"density_atomic": 0.05505461839809451,
"volume": 1162.481947240508,
"volume_molar": 10.938484245689425,
"formula_full": "K8 Mo4 Se8 O44",
"formula_reduced": "K2MoSe2O11",
"formula_anonymous": "AB2C2D11",
"energy": -362.72136556,
"energy_per_atom": -5.667521336875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.82936556,
"band_gap": 0.6560999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.386000Z",
"spacegroup": 14
},
{
"id": "mp-1030934",
"created_at": "2022-09-04T14:47:59.709445Z",
"structure_string": "Li1 Ce1 Mg6 O8\n1.0\n8.965666 0.000000 0.000000\n0.000000 4.408890 0.000000\n0.000000 0.000000 4.408890\nLi Ce Mg O\n1 1 6 8\ndirect\n0.000000 0.000000 -0.000000 Li\n0.000000 0.500000 0.500000 Ce\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.267541 0.000000 0.500000 Mg\n0.732459 -0.000000 0.500000 Mg\n0.267541 0.500000 0.000000 Mg\n0.732459 0.500000 -0.000000 Mg\n0.265448 0.000000 -0.000000 O\n0.734552 -0.000000 0.000000 O\n0.268529 0.500000 0.500000 O\n0.731471 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Ce",
"Mg",
"O"
],
"chemical_system": "Ce-Li-Mg-O",
"density": 4.010223461106918,
"density_atomic": 0.09180765609070096,
"volume": 174.2774043179239,
"volume_molar": 6.55951912556231,
"formula_full": "Li1 Ce1 Mg6 O8",
"formula_reduced": "LiCeMg6O8",
"formula_anonymous": "ABC6D8",
"energy": -104.01032349,
"energy_per_atom": -6.500645218125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.51432349,
"band_gap": 0.3053999999999988,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.8654279,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.818000Z",
"spacegroup": 123
},
{
"id": "mp-1049277",
"created_at": "2022-09-04T14:47:45.218975Z",
"structure_string": "La2 Mg2 Cr2 Sn2 O12\n1.0\n5.619205 0.000000 0.000000\n0.000000 5.445761 0.000000\n0.000000 5.395665 7.885631\nLa Mg Cr Sn O\n2 2 2 2 12\ndirect\n0.291313 0.760300 0.249734 La\n0.708687 0.760300 0.749734 La\n0.806309 0.229334 0.248620 Mg\n0.193691 0.229334 0.748620 Mg\n0.248285 0.999703 0.500528 Cr\n0.751715 0.999703 0.000528 Cr\n0.249156 0.501167 0.997649 Sn\n0.750844 0.501167 0.497649 Sn\n0.811637 0.337482 0.754115 O\n0.028042 0.148487 0.062337 O\n0.037919 0.776025 0.440987 O\n0.562803 0.249741 0.062610 O\n0.558442 0.881749 0.436631 O\n0.282607 0.616010 0.746787 O\n0.188363 0.337482 0.254115 O\n0.971958 0.148487 0.562337 O\n0.962081 0.776025 0.940987 O\n0.437197 0.249741 0.562610 O\n0.441558 0.881749 0.936631 O\n0.717393 0.616010 0.246787 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"La",
"Mg",
"Cr",
"Sn",
"O"
],
"chemical_system": "Cr-La-Mg-O-Sn",
"density": 5.9168387817971935,
"density_atomic": 0.08288197495070525,
"volume": 241.3069911991741,
"volume_molar": 7.265923336867538,
"formula_full": "La2 Mg2 Cr2 Sn2 O12",
"formula_reduced": "LaMgCrSnO6",
"formula_anonymous": "ABCDE6",
"energy": -154.73448315,
"energy_per_atom": -7.736724157499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.49248315,
"band_gap": 2.502299999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0013093,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.137000Z",
"spacegroup": 7
},
{
"id": "mp-1009747",
"created_at": "2022-09-04T14:48:08.250001Z",
"structure_string": "Sc1 Sn1\n1.0\n0.000000 3.343956 3.343956\n3.343956 0.000000 3.343956\n3.343956 3.343956 0.000000\nSc Sn\n1 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Sn\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Sc",
"Sn"
],
"chemical_system": "Sc-Sn",
"density": 3.634089958705802,
"density_atomic": 0.02674350572572732,
"volume": 74.78451107013973,
"volume_molar": 22.518142616607985,
"formula_full": "Sc1 Sn1",
"formula_reduced": "ScSn",
"formula_anonymous": "AB",
"energy": -9.5165285,
"energy_per_atom": -4.75826425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.5165285,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0001794,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.247000Z",
"spacegroup": 216
},
{
"id": "mp-757231",
"created_at": "2022-09-04T14:47:59.732592Z",
"structure_string": "Li2 Mn4 P4 H2 O16\n1.0\n5.166200 0.094688 -0.097796\n-2.527448 8.527485 -0.252060\n1.915699 1.586513 8.395729\nLi Mn P H O\n2 4 4 2 16\ndirect\n0.613749 0.296676 0.195042 Li\n0.386261 0.703353 0.804988 Li\n0.773179 0.394747 0.783392 Mn\n0.226749 0.604914 0.216160 Mn\n0.328809 0.122004 0.595932 Mn\n0.671151 0.877994 0.404091 Mn\n0.865198 0.749936 0.063457 P\n0.134825 0.250115 0.936595 P\n0.100354 0.743501 0.572220 P\n0.899652 0.256497 0.427789 P\n0.900080 0.939224 0.876794 H\n0.099933 0.060818 0.123264 H\n0.105236 0.125906 0.822270 O\n0.894804 0.874125 0.177755 O\n0.374162 0.400043 0.866616 O\n0.625911 0.599988 0.133428 O\n0.817705 0.768412 0.571240 O\n0.182304 0.231646 0.428784 O\n0.140211 0.709059 0.014733 O\n0.859835 0.291005 0.985289 O\n0.737932 0.263428 0.599150 O\n0.262050 0.736539 0.400854 O\n0.789481 0.825047 0.911901 O\n0.210532 0.174987 0.088154 O\n0.697164 0.117265 0.374439 O\n0.302843 0.882778 0.625581 O\n0.922024 0.403635 0.313769 O\n0.077867 0.596358 0.686315 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.719198208056647,
"density_atomic": 0.07448977944740187,
"volume": 375.89049407470907,
"volume_molar": 8.084519520228014,
"formula_full": "Li2 Mn4 P4 H2 O16",
"formula_reduced": "LiMn2P2HO8",
"formula_anonymous": "ABC2D2E8",
"energy": -216.19225498000003,
"energy_per_atom": -7.72115196357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.52825498,
"band_gap": 3.3759,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.05e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.414000Z",
"spacegroup": 2
},
{
"id": "mp-1277216",
"created_at": "2022-09-04T14:47:58.094981Z",
"structure_string": "Sr2 Y2 Co2 O8\n1.0\n3.801023 -0.005918 0.003904\n-0.011706 7.582686 -0.003375\n-1.891421 -1.894937 6.113141\nSr Y Co O\n2 2 2 8\ndirect\n0.646834 0.320293 0.286938 Sr\n0.645681 0.822978 0.290229 Sr\n0.360291 0.678252 0.725097 Y\n0.359875 0.185747 0.721712 Y\n0.997008 0.999749 0.996027 Co\n0.002168 0.502922 0.010557 Co\n0.836798 0.411216 0.671585 O\n0.838510 0.923856 0.678300 O\n0.180510 0.593424 0.364755 O\n0.174028 0.085589 0.349841 O\n0.488844 0.494759 0.980398 O\n0.485910 0.992983 0.971661 O\n0.988456 0.751608 0.973112 O\n0.995087 0.236624 0.979785 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Sr",
"Y",
"Co",
"O"
],
"chemical_system": "Co-O-Sr-Y",
"density": 5.643491852813332,
"density_atomic": 0.07944432700469854,
"volume": 176.22403672916764,
"volume_molar": 7.580328246274697,
"formula_full": "Sr2 Y2 Co2 O8",
"formula_reduced": "SrYCoO4",
"formula_anonymous": "ABCD4",
"energy": -107.93876812,
"energy_per_atom": -7.709912008571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.16676812,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0120565,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.350000Z",
"spacegroup": 8
},
{
"id": "mp-585354",
"created_at": "2022-09-04T14:48:08.263088Z",
"structure_string": "Li2 Cr4 P6 O20\n1.0\n8.657838 0.000000 0.000000\n0.000000 4.744090 0.000000\n0.000000 2.011973 9.277278\nLi Cr P O\n2 4 6 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.935820 0.958314 0.330518 Cr\n0.564180 0.958314 0.330518 Cr\n0.435820 0.041686 0.669482 Cr\n0.064180 0.041686 0.669482 Cr\n0.750000 0.674916 0.824620 P\n0.250000 0.469122 0.865598 P\n0.250000 0.580205 0.450105 P\n0.750000 0.419795 0.549895 P\n0.750000 0.530878 0.134402 P\n0.250000 0.325084 0.175380 P\n0.898284 0.847027 0.815788 O\n0.601716 0.847027 0.815788 O\n0.250000 0.772652 0.764096 O\n0.397216 0.745623 0.465707 O\n0.102784 0.745623 0.465707 O\n0.750000 0.722129 0.448503 O\n0.750000 0.440292 0.973849 O\n0.897626 0.697963 0.143796 O\n0.602374 0.697963 0.143796 O\n0.750000 0.467516 0.714773 O\n0.250000 0.532484 0.285227 O\n0.397626 0.302037 0.856204 O\n0.102374 0.302037 0.856204 O\n0.250000 0.559708 0.026151 O\n0.250000 0.277871 0.551497 O\n0.897216 0.254377 0.534293 O\n0.602784 0.254377 0.534293 O\n0.750000 0.227348 0.235904 O\n0.398284 0.152973 0.184212 O\n0.101716 0.152973 0.184212 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.1711495219487293,
"density_atomic": 0.08397829111222525,
"volume": 381.0508594088497,
"volume_molar": 7.171068475247074,
"formula_full": "Li2 Cr4 P6 O20",
"formula_reduced": "LiCr2P3O10",
"formula_anonymous": "AB2C3D10",
"energy": -255.9257374,
"energy_per_atom": -7.99767929375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.1897374,
"band_gap": 2.5486,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000657,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.588000Z",
"spacegroup": 11
},
{
"id": "mp-1186849",
"created_at": "2022-09-04T14:47:45.220848Z",
"structure_string": "Rb6 Ge2\n1.0\n8.727181 0.001260 -0.000162\n-4.362499 7.560332 -0.000180\n-0.000119 -0.000221 6.383646\nRb Ge\n6 2\ndirect\n0.185577 0.371180 0.249997 Rb\n0.628757 0.814398 0.250014 Rb\n0.185648 0.814372 0.250009 Rb\n0.814383 0.628727 0.749993 Rb\n0.371203 0.185588 0.749997 Rb\n0.814366 0.185648 0.749988 Rb\n0.333403 0.666683 0.749999 Ge\n0.666662 0.333405 0.250002 Ge\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Rb",
"Ge"
],
"chemical_system": "Ge-Rb",
"density": 2.5942537474320213,
"density_atomic": 0.01899197642571416,
"volume": 421.2305144381083,
"volume_molar": 31.708868129418754,
"formula_full": "Rb6 Ge2",
"formula_reduced": "Rb3Ge",
"formula_anonymous": "AB3",
"energy": -13.46633776,
"energy_per_atom": -1.68329222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.46633776,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0424441,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.422000Z",
"spacegroup": 194
}
]
}