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=12177",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=12175",
"results": [
{
"id": "mp-1178256",
"created_at": "2022-09-04T14:48:16.933857Z",
"structure_string": "Fe10 O14 F6\n1.0\n4.679996 0.000000 0.000000\n0.000000 4.687229 0.000000\n0.000000 0.000000 15.213682\nFe O F\n10 14 6\ndirect\n0.780774 0.009391 0.806021 Fe\n0.768692 0.010648 0.000000 Fe\n0.780774 0.009391 0.193979 Fe\n0.759677 0.978153 0.399434 Fe\n0.759677 0.978153 0.600566 Fe\n0.240323 0.478153 0.899434 Fe\n0.219226 0.509391 0.306021 Fe\n0.240323 0.478153 0.100566 Fe\n0.231308 0.510648 0.500000 Fe\n0.219226 0.509391 0.693979 Fe\n0.952518 0.802450 0.904058 O\n0.952518 0.802450 0.095942 O\n0.937723 0.815781 0.296894 O\n0.930666 0.802526 0.500000 O\n0.937723 0.815781 0.703106 O\n0.062277 0.315781 0.796894 O\n0.069334 0.302526 0.000000 O\n0.062277 0.315781 0.203106 O\n0.047482 0.302450 0.404058 O\n0.047482 0.302450 0.595942 O\n0.434887 0.691883 0.402148 O\n0.434887 0.691883 0.597852 O\n0.565113 0.191883 0.902148 O\n0.565113 0.191883 0.097852 O\n0.450383 0.700054 0.798730 F\n0.452004 0.691397 0.000000 F\n0.450383 0.700054 0.201270 F\n0.549617 0.200054 0.298730 F\n0.549617 0.200054 0.701270 F\n0.547996 0.191397 0.500000 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.460365723918514,
"density_atomic": 0.0898928741872828,
"volume": 333.7305684263472,
"volume_molar": 6.699241529927581,
"formula_full": "Fe10 O14 F6",
"formula_reduced": "Fe5O7F3",
"formula_anonymous": "A3B5C7",
"energy": -218.0204434,
"energy_per_atom": -7.267348113333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.0704434,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:45.360000Z",
"spacegroup": 31
},
{
"id": "mp-1226668",
"created_at": "2022-09-04T14:48:17.030384Z",
"structure_string": "Ce2 Fe2 Co2\n1.0\n-2.454428 2.601439 3.576268\n2.454428 -2.601439 3.576268\n2.454428 2.601439 -3.576268\nCe Fe Co\n2 2 2\ndirect\n0.124748 0.874748 0.250000 Ce\n0.875252 0.125252 0.750000 Ce\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"Fe",
"Co"
],
"chemical_system": "Ce-Co-Fe",
"density": 9.267979116229558,
"density_atomic": 0.06568969703444512,
"volume": 91.33852446988503,
"volume_molar": 9.167557519472535,
"formula_full": "Ce2 Fe2 Co2",
"formula_reduced": "CeFeCo",
"formula_anonymous": "ABC",
"energy": -43.99463985,
"energy_per_atom": -7.332439975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.99463985,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6962527,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:54.406000Z",
"spacegroup": 74
},
{
"id": "mp-1021682",
"created_at": "2022-09-04T14:48:17.079661Z",
"structure_string": "Li2 Mg12 V2\n1.0\n5.032235 0.000000 0.000000\n0.000000 6.348742 0.000000\n0.000000 0.000000 10.734066\nLi Mg V\n2 12 2\ndirect\n0.000000 0.500000 0.834150 Li\n0.000000 0.000000 0.334150 Li\n0.000000 0.251414 0.083130 Mg\n0.000000 0.748586 0.083130 Mg\n0.500000 0.243611 0.912563 Mg\n0.500000 0.756389 0.912563 Mg\n0.500000 0.500000 0.172605 Mg\n0.500000 0.500000 0.668296 Mg\n0.000000 0.751414 0.583130 Mg\n0.000000 0.248586 0.583130 Mg\n0.500000 0.743611 0.412563 Mg\n0.500000 0.256389 0.412563 Mg\n0.500000 0.000000 0.672605 Mg\n0.500000 0.000000 0.168296 Mg\n0.000000 0.500000 0.333567 V\n0.000000 0.000000 0.833567 V\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Mg",
"V"
],
"chemical_system": "Li-Mg-V",
"density": 1.9728039000662945,
"density_atomic": 0.046655959873574175,
"volume": 342.93582306217564,
"volume_molar": 12.907548738292975,
"formula_full": "Li2 Mg12 V2",
"formula_reduced": "LiMg6V",
"formula_anonymous": "ABC6",
"energy": -38.62627443,
"energy_per_atom": -2.414142151875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.62627443,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.7644512,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:36.875000Z",
"spacegroup": 38
},
{
"id": "mp-1096190",
"created_at": "2022-09-04T14:48:17.085397Z",
"structure_string": "Hf2 Be1 Zn1\n1.0\n-5.319350 5.448270 7.763594\n5.319350 -5.448270 7.763594\n5.319350 5.448270 -7.763594\nHf Be Zn\n2 1 1\ndirect\n0.000000 0.236716 0.236716 Hf\n0.000000 0.763284 0.763284 Hf\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Be",
"Zn"
],
"chemical_system": "Be-Hf-Zn",
"density": 0.7959585140533956,
"density_atomic": 0.004444470170604654,
"volume": 899.9947904827122,
"volume_molar": 135.49738278884,
"formula_full": "Hf2 Be1 Zn1",
"formula_reduced": "Hf2BeZn",
"formula_anonymous": "ABC2",
"energy": -10.61944949,
"energy_per_atom": -2.6548623725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.61944949,
"band_gap": 0.1440999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.000129,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:37.096000Z",
"spacegroup": 71
},
{
"id": "mp-1221946",
"created_at": "2022-09-04T14:48:17.086181Z",
"structure_string": "Mn2 V3 Ni1 O8\n1.0\n5.297404 -3.049913 0.000000\n5.297404 3.049913 0.000000\n3.541455 0.000000 4.982224\nMn V Ni O\n2 3 1 8\ndirect\n0.123539 0.123539 0.123539 Mn\n0.876461 0.876461 0.876461 Mn\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 Ni\n0.737298 0.737298 0.737298 O\n0.743304 0.288448 0.743304 O\n0.288448 0.743304 0.743304 O\n0.743304 0.743304 0.288448 O\n0.262702 0.262702 0.262702 O\n0.256696 0.711552 0.256696 O\n0.711552 0.256696 0.256696 O\n0.256696 0.256696 0.711552 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mn",
"V",
"Ni",
"O"
],
"chemical_system": "Mn-Ni-O-V",
"density": 4.63519412529294,
"density_atomic": 0.08696094375327497,
"volume": 160.99181305714333,
"volume_molar": 6.92510971026945,
"formula_full": "Mn2 V3 Ni1 O8",
"formula_reduced": "Mn2V3NiO8",
"formula_anonymous": "AB2C3D8",
"energy": -121.63715462000002,
"energy_per_atom": -8.688368187142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.16415462,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.9996812,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:48.063000Z",
"spacegroup": 166
},
{
"id": "mp-26263",
"created_at": "2022-09-04T14:48:16.940315Z",
"structure_string": "Li6 Ni6 P8 O32\n1.0\n7.962217 0.000000 0.000000\n0.000000 7.566570 0.000000\n0.000000 0.411862 9.904981\nLi Ni P O\n6 6 8 32\ndirect\n0.369828 0.668986 0.180549 Li\n0.869828 0.331014 0.819451 Li\n0.140498 0.164830 0.426629 Li\n0.141323 0.167133 0.925561 Li\n0.640498 0.835170 0.573371 Li\n0.641323 0.832867 0.074439 Li\n0.354624 0.655627 0.690351 Ni\n0.854624 0.344373 0.309649 Ni\n0.511684 0.221384 0.875120 Ni\n0.495332 0.242679 0.377602 Ni\n0.995332 0.757321 0.622398 Ni\n0.011684 0.778616 0.124880 Ni\n0.806256 0.946345 0.359377 P\n0.823467 0.938025 0.858858 P\n0.323467 0.061975 0.141142 P\n0.306256 0.053655 0.640623 P\n0.680764 0.432447 0.100301 P\n0.680852 0.430353 0.614929 P\n0.180852 0.569647 0.385071 P\n0.180764 0.567553 0.899699 P\n0.879052 0.788441 0.965997 O\n0.860864 0.796348 0.462977 O\n0.818146 0.869681 0.215373 O\n0.440267 0.907099 0.148517 O\n0.812064 0.844481 0.720041 O\n0.421201 0.889508 0.631318 O\n0.150869 0.713619 0.777638 O\n0.135105 0.726542 0.286216 O\n0.179750 0.645524 0.532041 O\n0.555587 0.587297 0.611568 O\n0.195417 0.665098 0.031988 O\n0.563116 0.585043 0.096179 O\n0.858747 0.492979 0.647256 O\n0.362580 0.511595 0.845820 O\n0.862580 0.488405 0.154180 O\n0.358747 0.507021 0.352744 O\n0.055587 0.412703 0.388432 O\n0.679750 0.354476 0.467959 O\n0.063116 0.414957 0.903821 O\n0.635105 0.273458 0.713784 O\n0.695417 0.334902 0.968012 O\n0.650869 0.286381 0.222362 O\n0.360864 0.203652 0.537023 O\n0.318146 0.130319 0.784627 O\n0.379052 0.211559 0.034003 O\n0.940267 0.092901 0.851483 O\n0.312064 0.155519 0.279959 O\n0.921201 0.110492 0.368682 O\n0.623851 0.994096 0.394834 O\n0.123851 0.005904 0.605166 O\n0.638754 0.981320 0.897563 O\n0.138754 0.018680 0.102437 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.210029967949101,
"density_atomic": 0.08713981490403644,
"volume": 596.7421443029859,
"volume_molar": 6.910894596955411,
"formula_full": "Li6 Ni6 P8 O32",
"formula_reduced": "Li3Ni3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -361.2308926,
"energy_per_atom": -6.946747934615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.0008926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.999869,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:09.451000Z",
"spacegroup": 4
},
{
"id": "mp-1180416",
"created_at": "2022-09-04T14:48:16.993108Z",
"structure_string": "Mg20 Si6 O36\n1.0\n5.151617 0.000000 0.000000\n0.000000 8.766502 0.000000\n0.000000 0.000000 14.156477\nMg Si O\n20 6 36\ndirect\n0.827337 0.500000 0.673534 Mg\n0.327337 0.000000 0.826466 Mg\n0.500000 0.157098 0.500000 Mg\n0.500000 0.842902 0.500000 Mg\n0.000000 0.342902 0.000000 Mg\n0.000000 0.657098 0.000000 Mg\n0.645946 0.321145 0.324267 Mg\n0.645946 0.678855 0.324267 Mg\n0.145946 0.178855 0.175733 Mg\n0.145946 0.821145 0.175733 Mg\n0.354054 0.321145 0.675733 Mg\n0.354054 0.678855 0.675733 Mg\n0.854054 0.178855 0.824267 Mg\n0.854054 0.821145 0.824267 Mg\n0.172663 0.500000 0.326466 Mg\n0.672663 0.000000 0.173534 Mg\n0.000000 0.321298 0.500000 Mg\n0.000000 0.678702 0.500000 Mg\n0.500000 0.178702 0.000000 Mg\n0.500000 0.821298 0.000000 Mg\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.002809 0.000000 0.623762 Si\n0.502809 0.500000 0.876238 Si\n0.997191 0.000000 0.376238 Si\n0.497191 0.500000 0.123762 Si\n0.012221 0.335393 0.743421 O\n0.012221 0.664607 0.743421 O\n0.512221 0.164607 0.756579 O\n0.512221 0.835393 0.756579 O\n0.498675 0.500000 0.757358 O\n0.998675 0.000000 0.742642 O\n0.199206 0.500000 0.577028 O\n0.699206 0.000000 0.922972 O\n0.644284 0.353576 0.573189 O\n0.644284 0.646424 0.573189 O\n0.144284 0.146424 0.926811 O\n0.144284 0.853576 0.926811 O\n0.162395 0.156978 0.587752 O\n0.162395 0.843022 0.587752 O\n0.662395 0.343022 0.912248 O\n0.662395 0.656978 0.912248 O\n0.706069 0.000000 0.579028 O\n0.206069 0.500000 0.920972 O\n0.800794 0.500000 0.422972 O\n0.300794 0.000000 0.077028 O\n0.355716 0.353576 0.426811 O\n0.355716 0.646424 0.426811 O\n0.855716 0.146424 0.073189 O\n0.855716 0.853576 0.073189 O\n0.837605 0.156978 0.412248 O\n0.837605 0.843022 0.412248 O\n0.337605 0.343022 0.087752 O\n0.337605 0.656978 0.087752 O\n0.293931 0.000000 0.420972 O\n0.793931 0.500000 0.079028 O\n0.501325 0.500000 0.242642 O\n0.001325 0.000000 0.257358 O\n0.987779 0.335393 0.256579 O\n0.987779 0.664607 0.256579 O\n0.487779 0.164607 0.243421 O\n0.487779 0.835393 0.243421 O\n",
"nsites": 62,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.1962289554638326,
"density_atomic": 0.09697652055863941,
"volume": 639.3300114589084,
"volume_molar": 6.209895679190258,
"formula_full": "Mg20 Si6 O36",
"formula_reduced": "Mg10(SiO6)3",
"formula_anonymous": "A3B10C18",
"energy": -418.65977328,
"energy_per_atom": -6.752576988387097,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -393.92777328,
"band_gap": 0.0331000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0023596,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:04.523000Z",
"spacegroup": 58
},
{
"id": "mp-1229328",
"created_at": "2022-09-04T14:48:17.004572Z",
"structure_string": "Ba18 Fe8 Se32\n1.0\n18.007139 7.049681 0.000000\n-18.007139 7.049681 0.000000\n0.000000 6.988181 7.107039\nBa Fe Se\n18 8 32\ndirect\n0.625602 0.374398 0.500000 Ba\n0.375123 0.624877 0.000000 Ba\n0.866162 0.403555 0.157047 Ba\n0.596445 0.133838 0.842953 Ba\n0.270481 0.308537 0.080833 Ba\n0.691463 0.729519 0.919167 Ba\n0.155708 0.622040 0.341098 Ba\n0.377960 0.844292 0.658902 Ba\n0.728785 0.691236 0.419857 Ba\n0.308764 0.271215 0.580143 Ba\n0.568773 0.891158 0.161078 Ba\n0.108842 0.431227 0.838922 Ba\n0.980964 0.798622 0.878178 Ba\n0.201378 0.019036 0.121822 Ba\n0.423039 0.100893 0.338903 Ba\n0.899107 0.576961 0.661097 Ba\n0.016941 0.202115 0.627895 Ba\n0.797885 0.983059 0.372105 Ba\n0.956026 0.294569 0.334920 Fe\n0.705431 0.043974 0.665080 Fe\n0.540290 0.376906 0.913273 Fe\n0.623094 0.459710 0.086727 Fe\n0.039230 0.701610 0.174325 Fe\n0.298390 0.960770 0.825675 Fe\n0.460861 0.623622 0.586450 Fe\n0.376378 0.539139 0.413550 Fe\n0.645151 0.551590 0.229148 Se\n0.448410 0.354849 0.770852 Se\n0.121790 0.526959 0.090493 Se\n0.473041 0.878210 0.909507 Se\n0.354451 0.447133 0.271621 Se\n0.552867 0.645549 0.728379 Se\n0.881008 0.472771 0.428153 Se\n0.527229 0.118992 0.571847 Se\n0.078761 0.291179 0.225126 Se\n0.708821 0.921239 0.774874 Se\n0.556580 0.267312 0.900027 Se\n0.732688 0.443420 0.099973 Se\n0.918387 0.706300 0.280477 Se\n0.293700 0.081613 0.719523 Se\n0.448138 0.736004 0.596697 Se\n0.263996 0.551862 0.403303 Se\n0.614986 0.745374 0.261796 Se\n0.254626 0.385014 0.738204 Se\n0.121929 0.753225 0.882691 Se\n0.246775 0.878071 0.117309 Se\n0.386026 0.254918 0.236860 Se\n0.745082 0.613974 0.763140 Se\n0.873655 0.245846 0.621888 Se\n0.754154 0.126345 0.378112 Se\n0.123147 0.876853 0.500000 Se\n0.870234 0.129766 0.000000 Se\n0.047897 0.024264 0.607412 Se\n0.975736 0.952103 0.392588 Se\n0.463018 0.964829 0.263061 Se\n0.035171 0.536982 0.736939 Se\n0.951816 0.975592 0.893603 Se\n0.024408 0.048184 0.106397 Se\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Ba",
"Fe",
"Se"
],
"chemical_system": "Ba-Fe-Se",
"density": 5.011218000482998,
"density_atomic": 0.032143644539710144,
"volume": 1804.4002424288574,
"volume_molar": 18.735090081525353,
"formula_full": "Ba18 Fe8 Se32",
"formula_reduced": "Ba9(FeSe4)4",
"formula_anonymous": "A4B9C16",
"energy": -306.16333418,
"energy_per_atom": -5.278678175517241,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.05933418,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.7880137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:59.429000Z",
"spacegroup": 5
},
{
"id": "mp-756491",
"created_at": "2022-09-04T14:48:17.106324Z",
"structure_string": "Li4 Mn1 Cu3 O8\n1.0\n10.195108 -0.029813 -0.029090\n8.505565 5.629499 -0.029585\n13.600551 4.072300 2.461311\nLi Mn Cu O\n4 1 3 8\ndirect\n0.999997 0.999999 0.500003 Li\n0.999999 0.499999 0.500001 Li\n0.499999 0.000000 0.500000 Li\n0.499998 0.499999 0.500002 Li\n0.000018 0.000009 0.999981 Mn\n0.999999 0.500000 0.000002 Cu\n0.499999 0.999998 0.000003 Cu\n0.500000 0.500004 0.999998 Cu\n0.999993 0.000210 0.260615 O\n0.997371 0.529935 0.238427 O\n0.529740 0.997339 0.238537 O\n0.000005 0.999789 0.739386 O\n0.470134 0.470215 0.295056 O\n0.002626 0.470061 0.761579 O\n0.470258 0.002660 0.761465 O\n0.529864 0.529785 0.704943 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Mn-O",
"density": 4.616881620750041,
"density_atomic": 0.11084403415213426,
"volume": 144.34696573782114,
"volume_molar": 5.432985912200351,
"formula_full": "Li4 Mn1 Cu3 O8",
"formula_reduced": "Li4MnCu3O8",
"formula_anonymous": "AB3C4D8",
"energy": -93.97212949,
"energy_per_atom": -5.873258093125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.80812949,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0005823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:50.856000Z",
"spacegroup": 166
},
{
"id": "mp-801461",
"created_at": "2022-09-04T14:48:16.975004Z",
"structure_string": "Li12 V4 O4 F20\n1.0\n9.843639 0.000000 0.000000\n-0.026873 8.612645 0.000000\n-0.014845 -0.010960 5.049002\nLi V O F\n12 4 4 20\ndirect\n0.459321 0.487036 0.109110 Li\n0.853925 0.012148 0.128067 Li\n0.044540 0.492780 0.149195 Li\n0.544513 0.007742 0.348374 Li\n0.350359 0.500494 0.372619 Li\n0.959835 0.002199 0.391552 Li\n0.043823 0.499908 0.605750 Li\n0.648985 0.006264 0.625408 Li\n0.451209 0.505477 0.648135 Li\n0.952946 0.002652 0.853692 Li\n0.150161 0.513461 0.872115 Li\n0.545851 0.996189 0.894417 Li\n0.240464 0.970547 0.107120 V\n0.740441 0.524360 0.382540 V\n0.259656 0.024275 0.618110 V\n0.760329 0.500086 0.872261 V\n0.094965 0.832689 0.013673 O\n0.399548 0.855330 0.031213 O\n0.742678 0.800346 0.476184 O\n0.257319 0.301258 0.525256 O\n0.242463 0.316481 0.024839 F\n0.065551 0.146976 0.227943 F\n0.231459 0.698361 0.242122 F\n0.380143 0.183427 0.246895 F\n0.887595 0.677955 0.249266 F\n0.733351 0.194300 0.264276 F\n0.558608 0.641437 0.272082 F\n0.909456 0.339824 0.474875 F\n0.587571 0.317389 0.490319 F\n0.411701 0.817266 0.510210 F\n0.090046 0.839247 0.526014 F\n0.441025 0.143802 0.728814 F\n0.266618 0.694770 0.735846 F\n0.112822 0.179455 0.751874 F\n0.610547 0.683967 0.750768 F\n0.769253 0.178635 0.759865 F\n0.941479 0.647029 0.773332 F\n0.589357 0.343528 0.974946 F\n0.754447 0.829187 0.979468 F\n0.915636 0.320566 0.991455 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.8358468013135547,
"density_atomic": 0.09344632442545786,
"volume": 428.053219277854,
"volume_molar": 6.444491848155956,
"formula_full": "Li12 V4 O4 F20",
"formula_reduced": "Li3VOF5",
"formula_anonymous": "ABC3D5",
"energy": -176.70186816,
"energy_per_atom": -4.417546704,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.91386816,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.6970376,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:52.704000Z",
"spacegroup": 1
},
{
"id": "mp-759224",
"created_at": "2022-09-04T14:48:16.987345Z",
"structure_string": "Li5 Cu1 F8\n1.0\n2.908359 -4.144375 0.000000\n2.908359 4.144375 0.000000\n0.000000 0.000000 5.910462\nLi Cu F\n5 1 8\ndirect\n0.000000 0.500000 0.228423 Li\n0.000000 0.500000 0.771577 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.228423 Li\n0.500000 0.000000 0.771577 Li\n0.500000 0.500000 0.500000 Cu\n0.263585 0.736415 0.000000 F\n0.268170 0.731830 0.500000 F\n0.275140 0.275140 0.262323 F\n0.275140 0.275140 0.737677 F\n0.724860 0.724860 0.262323 F\n0.724860 0.724860 0.737677 F\n0.731830 0.268170 0.500000 F\n0.736415 0.263585 0.000000 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 2.91638103444379,
"density_atomic": 0.0982583691538051,
"volume": 142.481501785213,
"volume_molar": 6.128883281762456,
"formula_full": "Li5 Cu1 F8",
"formula_reduced": "Li5CuF8",
"formula_anonymous": "AB5C8",
"energy": -67.45281049,
"energy_per_atom": -4.818057892142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.75681048999999,
"band_gap": 0.3296000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0011896,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:53.645000Z",
"spacegroup": 65
},
{
"id": "mp-651175",
"created_at": "2022-09-04T14:48:17.001462Z",
"structure_string": "Ce6 Si6 N6 O12\n1.0\n3.538637 -6.129099 0.000000\n3.538637 6.129099 0.000000\n0.000000 0.000000 9.731739\nCe Si N O\n6 6 6 12\ndirect\n0.000000 0.000000 0.000000 Ce\n0.333333 0.666667 0.500000 Ce\n0.666667 0.333333 0.000000 Ce\n0.666667 0.333333 0.500000 Ce\n0.333333 0.666667 0.000000 Ce\n0.000000 0.000000 0.500000 Ce\n0.750683 0.000000 0.250000 Si\n0.249317 0.249317 0.250000 Si\n0.750683 0.750683 0.750000 Si\n0.000000 0.750683 0.250000 Si\n0.249317 0.000000 0.750000 Si\n0.000000 0.249317 0.750000 Si\n0.000000 0.228814 0.250000 N\n0.228814 0.000000 0.250000 N\n0.771186 0.771186 0.250000 N\n0.000000 0.771186 0.750000 N\n0.771186 0.000000 0.750000 N\n0.228814 0.228814 0.750000 N\n0.368904 0.000000 0.602281 O\n0.000000 0.631096 0.102281 O\n0.631096 0.631096 0.602281 O\n0.000000 0.368904 0.602281 O\n0.000000 0.631096 0.397719 O\n0.368904 0.368904 0.397719 O\n0.000000 0.368904 0.897719 O\n0.368904 0.368904 0.102281 O\n0.631096 0.631096 0.897719 O\n0.631096 0.000000 0.102281 O\n0.368904 0.000000 0.897719 O\n0.631096 0.000000 0.397719 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ce",
"Si",
"N",
"O"
],
"chemical_system": "Ce-N-O-Si",
"density": 5.055695486016821,
"density_atomic": 0.07106702831142639,
"volume": 422.1366885996062,
"volume_molar": 8.47388852902372,
"formula_full": "Ce6 Si6 N6 O12",
"formula_reduced": "CeSiNO2",
"formula_anonymous": "ABCD2",
"energy": -256.90170362000003,
"energy_per_atom": -8.563390120666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.49170362,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.001723,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:55.373000Z",
"spacegroup": 193
}
]
}