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=-energy&page=10186",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=10184",
"results": [
{
"id": "mp-1571048",
"created_at": "2022-09-04T14:44:13.386817Z",
"structure_string": "Li8 V4 C8 O24\n1.0\n-0.917709 4.405700 -4.685041\n-6.700867 2.370282 5.048330\n3.100127 8.386337 4.332140\nLi V C O\n8 4 8 24\ndirect\n0.166778 0.829553 0.380901 Li\n0.666757 0.829456 0.880991 Li\n0.620236 0.665992 0.420455 Li\n0.120493 0.666254 0.920365 Li\n0.214298 0.332135 0.730706 Li\n0.714242 0.332081 0.230753 Li\n0.922772 0.169294 0.519412 Li\n0.422828 0.169301 0.019451 Li\n0.314148 0.499818 0.180179 V\n0.439444 0.999754 0.554750 V\n0.813976 0.499921 0.680257 V\n0.939420 0.999801 0.054938 V\n0.777335 0.802047 0.614771 C\n0.277379 0.801917 0.114940 C\n0.247409 0.698319 0.645237 C\n0.747420 0.698214 0.145304 C\n0.050791 0.301577 0.044617 C\n0.550650 0.301448 0.544613 C\n0.277888 0.197833 0.318219 C\n0.777946 0.197887 0.818185 C\n0.226811 0.802826 0.718338 O\n0.726645 0.802543 0.218555 O\n0.203588 0.701223 0.241628 O\n0.703456 0.701414 0.741531 O\n0.747156 0.948695 0.591026 O\n0.247130 0.948603 0.091373 O\n0.374286 0.750546 0.515506 O\n0.874252 0.750358 0.015520 O\n0.878074 0.744799 0.514254 O\n0.378176 0.744864 0.014296 O\n0.143420 0.552026 0.699666 O\n0.643458 0.551918 0.199796 O\n0.175843 0.299770 0.367343 O\n0.675752 0.299767 0.867298 O\n0.899047 0.198387 0.143662 O\n0.398904 0.198075 0.643494 O\n0.595374 0.447917 0.550503 O\n0.095554 0.448027 0.050439 O\n0.654786 0.247840 0.442742 O\n0.155018 0.247999 0.942712 O\n0.253338 0.051307 0.395238 O\n0.753564 0.051319 0.895114 O\n0.907584 0.253550 0.689392 O\n0.407701 0.253458 0.189475 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"V",
"C",
"O"
],
"chemical_system": "C-Li-O-V",
"density": 2.3431130936585736,
"density_atomic": 0.0839726433358564,
"volume": 523.9801708279911,
"volume_molar": 7.1715507822159275,
"formula_full": "Li8 V4 C8 O24",
"formula_reduced": "Li2V(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -336.50877728,
"energy_per_atom": -7.647926756363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.22077728,
"band_gap": 2.6758,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0253596,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.244000Z",
"spacegroup": 43
},
{
"id": "mp-758076",
"created_at": "2022-09-04T14:39:36.117756Z",
"structure_string": "Li4 Mn4 P8 O28\n1.0\n9.812439 0.000000 0.000000\n0.000000 7.133293 0.000000\n0.000000 2.988183 7.873046\nLi Mn P O\n4 4 8 28\ndirect\n0.846517 0.606505 0.959871 Li\n0.653483 0.606505 0.459871 Li\n0.346517 0.393495 0.540129 Li\n0.153483 0.393495 0.040129 Li\n0.397033 0.728773 0.746961 Mn\n0.102967 0.728773 0.246961 Mn\n0.897033 0.271227 0.753039 Mn\n0.602967 0.271227 0.253039 Mn\n0.142710 0.962030 0.794308 P\n0.357290 0.962030 0.294308 P\n0.094365 0.636115 0.684609 P\n0.405635 0.636115 0.184609 P\n0.594365 0.363885 0.815391 P\n0.905635 0.363885 0.315391 P\n0.642710 0.037970 0.705692 P\n0.857290 0.037970 0.205692 P\n0.294264 0.979814 0.739643 O\n0.111495 0.828339 0.973887 O\n0.582947 0.825514 0.757306 O\n0.066578 0.864102 0.668187 O\n0.205736 0.979814 0.239643 O\n0.388505 0.828339 0.473887 O\n0.394054 0.618831 0.014559 O\n0.917053 0.825514 0.257306 O\n0.433422 0.864102 0.168187 O\n0.226761 0.567705 0.792549 O\n0.105946 0.618831 0.514559 O\n0.477465 0.486965 0.701163 O\n0.977465 0.513035 0.798837 O\n0.273239 0.567705 0.292549 O\n0.726761 0.432295 0.707451 O\n0.022535 0.486965 0.201163 O\n0.522535 0.513035 0.298837 O\n0.894054 0.381169 0.485441 O\n0.773239 0.432295 0.207451 O\n0.566578 0.135898 0.831813 O\n0.082947 0.174486 0.742694 O\n0.605946 0.381169 0.985441 O\n0.611495 0.171661 0.526113 O\n0.794264 0.020186 0.760357 O\n0.933422 0.135898 0.331813 O\n0.417053 0.174486 0.242694 O\n0.888505 0.171661 0.026113 O\n0.705736 0.020186 0.260357 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.8423939151472175,
"density_atomic": 0.07984410454348947,
"volume": 551.0738739143112,
"volume_molar": 7.542373722432896,
"formula_full": "Li4 Mn4 P8 O28",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -336.51282346,
"energy_per_atom": -7.648018715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.60482346,
"band_gap": 0.4861999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.002973,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.323000Z",
"spacegroup": 14
},
{
"id": "mp-22208",
"created_at": "2022-09-04T14:40:57.766128Z",
"structure_string": "Pr4 Fe4 Ge8 O28\n1.0\n6.705657 0.000000 0.000000\n0.000000 7.370895 0.000000\n0.000000 6.060139 11.707273\nPr Fe Ge O\n4 4 8 28\ndirect\n0.647477 0.760634 0.475957 Pr\n0.147477 0.239366 0.024043 Pr\n0.352523 0.239366 0.524043 Pr\n0.852523 0.760634 0.975957 Pr\n0.899137 0.787989 0.231705 Fe\n0.600863 0.787989 0.731705 Fe\n0.100863 0.212011 0.768295 Fe\n0.399137 0.212011 0.268295 Fe\n0.658295 0.216376 0.039927 Ge\n0.911221 0.297623 0.279467 Ge\n0.841705 0.216376 0.539927 Ge\n0.341705 0.783624 0.960073 Ge\n0.088779 0.702377 0.720533 Ge\n0.588779 0.297623 0.779467 Ge\n0.411221 0.702377 0.220533 Ge\n0.158295 0.783624 0.460073 Ge\n0.688435 0.153597 0.313440 O\n0.188435 0.846403 0.186560 O\n0.311565 0.846403 0.686560 O\n0.811565 0.153597 0.813440 O\n0.953483 0.791996 0.374532 O\n0.453483 0.208004 0.125468 O\n0.046517 0.208004 0.625468 O\n0.546517 0.791996 0.874532 O\n0.497514 0.745663 0.079533 O\n0.997514 0.254337 0.420467 O\n0.502486 0.254337 0.920467 O\n0.002486 0.745663 0.579533 O\n0.834924 0.010558 0.076629 O\n0.334924 0.989442 0.423371 O\n0.165076 0.989442 0.923371 O\n0.665076 0.010558 0.576629 O\n0.174008 0.590818 0.982848 O\n0.674008 0.409182 0.517152 O\n0.825992 0.409182 0.017152 O\n0.325992 0.590818 0.482848 O\n0.890869 0.781211 0.779471 O\n0.390869 0.218789 0.720529 O\n0.109131 0.218789 0.220529 O\n0.609131 0.781211 0.279471 O\n0.624363 0.564781 0.694586 O\n0.124363 0.435219 0.805414 O\n0.375637 0.435219 0.305414 O\n0.875637 0.564781 0.194586 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Pr",
"Fe",
"Ge",
"O"
],
"chemical_system": "Fe-Ge-O-Pr",
"density": 5.211645301551433,
"density_atomic": 0.07603882040603312,
"volume": 578.6517960832139,
"volume_molar": 7.919824015999841,
"formula_full": "Pr4 Fe4 Ge8 O28",
"formula_reduced": "PrFeGe2O7",
"formula_anonymous": "ABC2D7",
"energy": -336.52255661,
"energy_per_atom": -7.648239922954545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.26255661,
"band_gap": 2.449,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9982045,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.309000Z",
"spacegroup": 14
},
{
"id": "mp-777764",
"created_at": "2022-09-04T14:47:06.491045Z",
"structure_string": "Li2 Fe2 P6 H16 O26\n1.0\n7.122986 0.000000 0.000000\n1.554159 7.535604 0.000000\n2.729268 0.495603 9.571069\nLi Fe P H O\n2 2 6 16 26\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.814899 0.807639 0.762183 Fe\n0.185101 0.192361 0.237817 Fe\n0.327529 0.805609 0.742906 P\n0.238187 0.805510 0.477882 P\n0.595557 0.462152 0.730944 P\n0.404443 0.537848 0.269056 P\n0.761813 0.194490 0.522118 P\n0.672471 0.194391 0.257094 P\n0.359265 0.982421 0.967566 H\n0.818888 0.818055 0.430460 H\n0.308952 0.863806 0.103527 H\n0.920277 0.741271 0.205097 H\n0.690349 0.694285 0.398721 H\n0.857169 0.662972 0.009465 H\n0.649920 0.625512 0.003463 H\n0.099806 0.659854 0.084164 H\n0.900194 0.340146 0.915836 H\n0.350080 0.374488 0.996537 H\n0.142831 0.337028 0.990535 H\n0.309651 0.305715 0.601279 H\n0.079723 0.258729 0.794903 H\n0.691048 0.136194 0.896473 H\n0.181112 0.181945 0.569540 H\n0.640735 0.017579 0.032434 H\n0.477861 0.878010 0.790988 O\n0.270530 0.985695 0.063227 O\n0.192511 0.960241 0.381128 O\n0.363010 0.860279 0.575971 O\n0.111447 0.853992 0.813828 O\n0.976043 0.747523 0.101540 O\n0.827025 0.713684 0.379684 O\n0.786962 0.626322 0.944982 O\n0.761719 0.564842 0.674418 O\n0.075815 0.712515 0.565211 O\n0.415523 0.655070 0.393079 O\n0.381639 0.589661 0.746228 O\n0.413333 0.651588 0.136429 O\n0.586667 0.348412 0.863571 O\n0.618361 0.410339 0.253772 O\n0.584477 0.344930 0.606921 O\n0.924185 0.287485 0.434789 O\n0.238281 0.435158 0.325582 O\n0.213038 0.373678 0.055018 O\n0.172975 0.286316 0.620316 O\n0.023957 0.252477 0.898460 O\n0.888553 0.146008 0.186172 O\n0.636990 0.139721 0.424029 O\n0.807489 0.039759 0.618872 O\n0.729470 0.014305 0.936773 O\n0.522139 0.121990 0.209012 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P",
"density": 2.4032815828805227,
"density_atomic": 0.10121916206977695,
"volume": 513.7367168101334,
"volume_molar": 5.949605427328619,
"formula_full": "Li2 Fe2 P6 H16 O26",
"formula_reduced": "LiFeP3H8O13",
"formula_anonymous": "ABC3D8E13",
"energy": -336.5308334,
"energy_per_atom": -6.471746796153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.1568334,
"band_gap": 3.9819999999999993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0003428,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.441000Z",
"spacegroup": 2
},
{
"id": "mp-41701",
"created_at": "2022-09-04T14:46:36.762567Z",
"structure_string": "Li2 Co4 P8 H6 O28\n1.0\n6.566854 5.543801 0.000000\n-6.566854 5.543801 0.000000\n0.000000 4.885216 7.532239\nLi Co P H O\n2 4 8 6 28\ndirect\n0.146785 0.863116 0.241906 Li\n0.863116 0.146785 0.741906 Li\n0.092831 0.907810 0.751932 Co\n0.003848 0.501607 0.003615 Co\n0.501607 0.003848 0.503615 Co\n0.907810 0.092831 0.251932 Co\n0.354641 0.786574 0.935509 P\n0.728573 0.822946 0.688709 P\n0.218283 0.644763 0.571582 P\n0.822946 0.728573 0.188709 P\n0.177929 0.270010 0.813103 P\n0.786574 0.354641 0.435509 P\n0.270010 0.177929 0.313103 P\n0.644763 0.218283 0.071582 P\n0.562625 0.764740 0.295595 H\n0.764740 0.562625 0.795595 H\n0.021729 0.528107 0.494422 H\n0.235393 0.440269 0.202327 H\n0.440269 0.235393 0.702327 H\n0.528107 0.021729 0.994422 H\n0.329575 0.896297 0.773027 O\n0.870581 0.932017 0.708659 O\n0.710605 0.921072 0.519900 O\n0.547075 0.765993 0.857673 O\n0.102627 0.668074 0.730318 O\n0.402042 0.778858 0.461947 O\n0.360775 0.877934 0.052024 O\n0.932017 0.870581 0.208659 O\n0.126249 0.643205 0.448090 O\n0.753268 0.646192 0.691610 O\n0.646192 0.753268 0.191610 O\n0.234141 0.452505 0.641822 O\n0.079616 0.289566 0.980422 O\n0.778857 0.402042 0.961947 O\n0.223431 0.598098 0.038282 O\n0.921072 0.710605 0.019900 O\n0.765993 0.547075 0.357673 O\n0.355966 0.248170 0.806388 O\n0.248170 0.355966 0.306388 O\n0.877934 0.360775 0.552024 O\n0.068415 0.130073 0.791437 O\n0.643205 0.126249 0.948090 O\n0.598098 0.223431 0.538282 O\n0.896297 0.329575 0.273027 O\n0.452505 0.234141 0.141822 O\n0.289566 0.079616 0.480422 O\n0.130073 0.068415 0.291437 O\n0.668074 0.102627 0.230318 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Co",
"P",
"H",
"O"
],
"chemical_system": "Co-H-Li-O-P",
"density": 2.880775846535131,
"density_atomic": 0.0875229921774581,
"volume": 548.4273195628085,
"volume_molar": 6.880638572993198,
"formula_full": "Li2 Co4 P8 H6 O28",
"formula_reduced": "LiCo2P4H3O14",
"formula_anonymous": "AB2C3D4E14",
"energy": -336.53178145,
"energy_per_atom": -7.011078780208333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.74378145,
"band_gap": 3.1992000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0059343,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.199000Z",
"spacegroup": 9
},
{
"id": "mp-1043066",
"created_at": "2022-09-04T14:46:27.726536Z",
"structure_string": "Ca3 Ta6 Fe4 O24\n1.0\n6.790600 -0.361506 -1.770112\n-2.885384 7.819916 -2.443592\n0.197677 -0.141360 10.644831\nCa Ta Fe O\n3 6 4 24\ndirect\n0.000000 0.500000 0.500000 Ca\n0.315654 0.310036 0.809174 Ca\n0.684346 0.689964 0.190826 Ca\n0.822126 0.341560 0.743036 Ta\n0.177874 0.658440 0.256964 Ta\n0.876993 0.906155 0.668236 Ta\n0.398302 0.755648 0.869017 Ta\n0.123007 0.093845 0.331764 Ta\n0.601698 0.244352 0.130983 Ta\n0.374773 0.957408 0.600113 Fe\n0.625227 0.042592 0.399887 Fe\n0.034735 0.192772 0.015012 Fe\n0.965265 0.807228 0.984988 Fe\n0.825496 0.679513 0.574832 O\n0.174504 0.320487 0.425168 O\n0.207590 0.521672 0.759212 O\n0.792410 0.478328 0.240788 O\n0.797659 0.285271 0.553071 O\n0.202341 0.714729 0.446929 O\n0.657448 0.962385 0.569146 O\n0.342552 0.037615 0.430854 O\n0.639256 0.739138 0.982267 O\n0.360744 0.260862 0.017733 O\n0.452841 0.783451 0.268953 O\n0.547159 0.216549 0.731047 O\n0.135489 0.020088 0.649401 O\n0.079960 0.064240 0.139697 O\n0.920040 0.935760 0.860303 O\n0.577551 0.147577 0.263688 O\n0.422449 0.852423 0.736312 O\n0.142884 0.434216 0.151524 O\n0.857116 0.565784 0.848476 O\n0.988297 0.244127 0.836883 O\n0.011703 0.755873 0.163117 O\n0.258416 0.847928 0.978934 O\n0.741584 0.152072 0.021066 O\n0.864511 0.979912 0.350599 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Ca",
"Ta",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-O-Ta",
"density": 5.435071190899063,
"density_atomic": 0.066786909043894,
"volume": 554.0007844304141,
"volume_molar": 9.016947851325325,
"formula_full": "Ca3 Ta6 Fe4 O24",
"formula_reduced": "Ca3Ta6(FeO6)4",
"formula_anonymous": "A3B4C6D24",
"energy": -336.54395987,
"energy_per_atom": -9.095782699189188,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.03195987,
"band_gap": 2.7559,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0007004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.617000Z",
"spacegroup": 2
},
{
"id": "mp-1232204",
"created_at": "2022-09-04T14:39:49.137142Z",
"structure_string": "Y16 Mg8 Se32\n1.0\n7.907626 0.000000 0.000000\n0.000000 13.234458 0.000000\n0.000000 0.000000 13.438427\nY Mg Se\n16 8 32\ndirect\n0.881722 0.107650 0.685723 Y\n0.118278 0.892350 0.185723 Y\n0.881722 0.392350 0.185723 Y\n0.118278 0.607650 0.685723 Y\n0.380417 0.127670 0.326891 Y\n0.619583 0.872330 0.826891 Y\n0.380417 0.372330 0.826891 Y\n0.619583 0.627670 0.326891 Y\n0.627786 0.133117 0.990124 Y\n0.372214 0.866883 0.490124 Y\n0.627786 0.366883 0.490124 Y\n0.372214 0.633117 0.990124 Y\n0.128426 0.133402 0.991095 Y\n0.871574 0.866598 0.491095 Y\n0.128426 0.366598 0.491095 Y\n0.871574 0.633402 0.991095 Y\n0.380280 0.110179 0.690385 Mg\n0.619720 0.889821 0.190385 Mg\n0.380280 0.389821 0.190385 Mg\n0.619720 0.610179 0.690385 Mg\n0.877158 0.126678 0.320748 Mg\n0.122842 0.873322 0.820748 Mg\n0.877158 0.373322 0.820748 Mg\n0.122842 0.626678 0.320748 Mg\n0.877668 0.012379 0.877881 Se\n0.122332 0.987621 0.377881 Se\n0.877668 0.487621 0.377881 Se\n0.122332 0.512379 0.877881 Se\n0.377320 0.033986 0.130140 Se\n0.622680 0.966014 0.630140 Se\n0.377320 0.466014 0.630140 Se\n0.622680 0.533986 0.130140 Se\n0.373088 0.021251 0.868683 Se\n0.626912 0.978749 0.368683 Se\n0.373088 0.478749 0.368683 Se\n0.626912 0.521251 0.868683 Se\n0.872117 0.042627 0.136822 Se\n0.127883 0.957373 0.636822 Se\n0.872117 0.457373 0.636822 Se\n0.127883 0.542627 0.136822 Se\n0.878856 0.211598 0.503337 Se\n0.121144 0.788402 0.003337 Se\n0.878856 0.288402 0.003337 Se\n0.121144 0.711598 0.503337 Se\n0.379278 0.212318 0.519208 Se\n0.620722 0.787682 0.019208 Se\n0.379278 0.287682 0.019208 Se\n0.620722 0.712318 0.519208 Se\n0.127774 0.231318 0.777590 Se\n0.872226 0.768682 0.277590 Se\n0.127774 0.268682 0.277590 Se\n0.872226 0.731318 0.777590 Se\n0.631523 0.230376 0.778374 Se\n0.368477 0.769624 0.278374 Se\n0.631523 0.269624 0.278374 Se\n0.368477 0.730376 0.778374 Se\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Se"
],
"chemical_system": "Mg-Se-Y",
"density": 4.892511131951662,
"density_atomic": 0.03981872133648089,
"volume": 1406.3736383391656,
"volume_molar": 15.123892877199621,
"formula_full": "Y16 Mg8 Se32",
"formula_reduced": "Y2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -336.54550107,
"energy_per_atom": -6.009741090535714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.44150107,
"band_gap": 1.1077000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001441,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.891000Z",
"spacegroup": 29
},
{
"id": "mp-1200557",
"created_at": "2022-09-04T14:40:17.685837Z",
"structure_string": "Cs4 V4 N8 O32\n1.0\n6.712027 0.000000 0.000000\n0.000000 8.064220 0.000000\n0.000000 0.000000 15.557903\nCs V N O\n4 4 8 32\ndirect\n0.750809 0.648852 0.342931 Cs\n0.749191 0.351148 0.842931 Cs\n0.250809 0.851148 0.657069 Cs\n0.249191 0.148852 0.157069 Cs\n0.350470 0.310779 0.477071 V\n0.149530 0.689221 0.977071 V\n0.850470 0.189221 0.522929 V\n0.649530 0.810779 0.022929 V\n0.132171 0.627446 0.159007 N\n0.367829 0.372554 0.659007 N\n0.632171 0.872554 0.840993 N\n0.867829 0.127446 0.340993 N\n0.372552 0.988513 0.390570 N\n0.127448 0.011487 0.890570 N\n0.872552 0.511487 0.609430 N\n0.627448 0.488513 0.109430 N\n0.313480 0.469253 0.415763 O\n0.186520 0.530747 0.915763 O\n0.813480 0.030747 0.584237 O\n0.686520 0.969253 0.084237 O\n0.614526 0.286035 0.486853 O\n0.885474 0.713965 0.986853 O\n0.114526 0.213965 0.513147 O\n0.385474 0.786035 0.013147 O\n0.834668 0.045566 0.414415 O\n0.665332 0.954434 0.914415 O\n0.334668 0.454434 0.585585 O\n0.165332 0.545566 0.085585 O\n0.091023 0.777501 0.154329 O\n0.408977 0.222499 0.654329 O\n0.591023 0.722499 0.845671 O\n0.908977 0.277501 0.345671 O\n0.143177 0.545945 0.226206 O\n0.356823 0.454055 0.726206 O\n0.643177 0.954055 0.773794 O\n0.856823 0.045945 0.273794 O\n0.659262 0.648923 0.125151 O\n0.840738 0.351077 0.625151 O\n0.159262 0.851077 0.874849 O\n0.340738 0.148923 0.374849 O\n0.405415 0.944234 0.465847 O\n0.094585 0.055766 0.965847 O\n0.905415 0.555766 0.534153 O\n0.594585 0.444234 0.034153 O\n0.368197 0.894599 0.327477 O\n0.131803 0.105401 0.827477 O\n0.868197 0.605401 0.672523 O\n0.631803 0.394599 0.172523 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cs",
"V",
"N",
"O"
],
"chemical_system": "Cs-N-O-V",
"density": 2.6806266830214383,
"density_atomic": 0.056999902901674095,
"volume": 842.1066976693083,
"volume_molar": 10.565177225631956,
"formula_full": "Cs4 V4 N8 O32",
"formula_reduced": "CsV(NO4)2",
"formula_anonymous": "ABC2D8",
"energy": -336.54977784,
"energy_per_atom": -7.011453705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.76577784,
"band_gap": 1.7603,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0291109,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.618000Z",
"spacegroup": 19
},
{
"id": "mp-1211656",
"created_at": "2022-09-04T14:47:25.449305Z",
"structure_string": "K4 Cr4 S8 O32\n1.0\n-2.429680 -4.207646 -0.000080\n4.859410 -0.000340 -16.432804\n7.289023 -4.207636 -0.000115\nK Cr S O\n4 4 8 32\ndirect\n0.499985 0.000034 0.499985 K\n0.999990 0.999966 0.000022 K\n0.750004 0.500006 0.250010 K\n0.249972 0.499993 0.750011 K\n0.875294 0.750055 0.124912 Cr\n0.624947 0.250004 0.374946 Cr\n0.375109 0.750001 0.624979 Cr\n0.125009 0.250048 0.874986 Cr\n0.177281 0.354660 0.156016 S\n0.677277 0.354665 0.656004 S\n0.822645 0.645326 0.844004 S\n0.322684 0.645337 0.343981 S\n0.427343 0.854663 0.905994 S\n0.927324 0.854662 0.406009 S\n0.572710 0.145335 0.094002 S\n0.072703 0.145336 0.594008 S\n0.221743 0.443534 0.111551 O\n0.721736 0.443538 0.611564 O\n0.778241 0.556451 0.888448 O\n0.278241 0.556458 0.388454 O\n0.471731 0.943535 0.861566 O\n0.971746 0.943539 0.361548 O\n0.528239 0.056455 0.138463 O\n0.028240 0.056457 0.638443 O\n0.013588 0.675781 0.694937 O\n0.513637 0.675802 0.194926 O\n0.950670 0.675758 0.983600 O\n0.450682 0.675765 0.483607 O\n0.337809 0.324192 0.305067 O\n0.837803 0.324205 0.805061 O\n0.549260 0.675774 0.807778 O\n0.049273 0.675789 0.307753 O\n0.274918 0.324228 0.016434 O\n0.774911 0.324232 0.516437 O\n0.873449 0.324211 0.192242 O\n0.373452 0.324219 0.692224 O\n0.700698 0.824213 0.942239 O\n0.200709 0.824209 0.442238 O\n0.236405 0.824209 0.055074 O\n0.736366 0.824204 0.555071 O\n0.876545 0.175781 0.057771 O\n0.376534 0.175780 0.557765 O\n0.299294 0.824228 0.766415 O\n0.799310 0.824230 0.266398 O\n0.412160 0.175797 0.944949 O\n0.912170 0.175798 0.444942 O\n0.475082 0.175767 0.233592 O\n0.975083 0.175771 0.733576 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Cr",
"S",
"O"
],
"chemical_system": "Cr-K-O-S",
"density": 2.7994578600522044,
"density_atomic": 0.07143034997895106,
"volume": 671.9832678146549,
"volume_molar": 8.430787139884647,
"formula_full": "K4 Cr4 S8 O32",
"formula_reduced": "KCr(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -336.5640622,
"energy_per_atom": -7.011751295833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.5840622,
"band_gap": 3.1539,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0003011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.942000Z",
"spacegroup": 165
},
{
"id": "mp-758739",
"created_at": "2022-09-04T14:48:03.460684Z",
"structure_string": "Li10 V10 O24\n1.0\n5.057499 0.000000 0.000000\n0.808541 9.166165 0.000000\n0.617624 0.854007 9.403690\nLi V O\n10 10 24\ndirect\n0.253612 0.072698 0.005459 Li\n0.224443 0.427895 0.000385 Li\n0.394914 0.533700 0.246945 Li\n0.329745 0.864863 0.268793 Li\n0.477271 0.678295 0.501440 Li\n0.531326 0.340116 0.487592 Li\n0.734641 0.922104 0.008591 Li\n0.890511 0.041398 0.248554 Li\n0.883705 0.398673 0.228796 Li\n0.985137 0.169221 0.491875 Li\n0.003379 0.512650 0.495691 V\n0.151827 0.284359 0.745664 V\n0.101271 0.964402 0.742958 V\n0.268783 0.741298 0.017765 V\n0.355848 0.214386 0.254535 V\n0.529354 0.993050 0.487607 V\n0.617044 0.460033 0.751305 V\n0.747361 0.245597 0.008048 V\n0.641911 0.777179 0.761514 V\n0.862930 0.707787 0.249787 V\n0.055064 0.227923 0.125549 O\n0.080246 0.586369 0.117173 O\n0.040418 0.872451 0.135257 O\n0.197394 0.357837 0.364098 O\n0.162664 0.659898 0.395284 O\n0.227000 0.044875 0.362948 O\n0.282125 0.127737 0.635806 O\n0.303303 0.447847 0.631869 O\n0.366287 0.842821 0.627351 O\n0.572232 0.091499 0.113276 O\n0.446401 0.290048 0.867109 O\n0.552620 0.369173 0.130123 O\n0.459758 0.624508 0.866011 O\n0.395876 0.908994 0.881207 O\n0.539866 0.738074 0.127703 O\n0.654444 0.167519 0.388198 O\n0.668038 0.856502 0.377655 O\n0.711836 0.537250 0.368774 O\n0.775982 0.625916 0.634054 O\n0.853107 0.339277 0.608682 O\n0.820596 0.967795 0.631933 O\n0.969497 0.114210 0.869994 O\n0.921756 0.395198 0.875217 O\n0.933645 0.798181 0.861424 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 3.6674835987211507,
"density_atomic": 0.10093246884292664,
"volume": 435.9350415620347,
"volume_molar": 5.966504960234144,
"formula_full": "Li10 V10 O24",
"formula_reduced": "Li5V5O12",
"formula_anonymous": "A5B5C12",
"energy": -336.56880907,
"energy_per_atom": -7.649291115227272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.08080907,
"band_gap": 0.6696,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9998408,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.249000Z",
"spacegroup": 1
},
{
"id": "mp-1076598",
"created_at": "2022-09-04T14:47:22.453252Z",
"structure_string": "La7 Sm1 Mn2 Fe6 O24\n1.0\n5.530454 -5.591326 0.000000\n5.530454 5.591326 0.000000\n0.000000 0.000000 7.875194\nLa Sm Mn Fe O\n7 1 2 6 24\ndirect\n0.000000 0.500000 0.754878 La\n0.500000 0.500000 0.760229 La\n0.000000 0.500000 0.245021 La\n0.500000 0.500000 0.246503 La\n0.500000 0.000000 0.754878 La\n0.000000 0.000000 0.239627 La\n0.500000 0.000000 0.245021 La\n0.000000 0.000000 0.757589 Sm\n0.249381 0.750619 0.500461 Mn\n0.750619 0.249381 0.500461 Mn\n0.750030 0.750030 0.999788 Fe\n0.249465 0.750535 0.999419 Fe\n0.750764 0.750764 0.500601 Fe\n0.750535 0.249465 0.999419 Fe\n0.249970 0.249970 0.999788 Fe\n0.249236 0.249236 0.500601 Fe\n0.751933 0.495267 0.001396 O\n0.248067 0.504733 0.001396 O\n0.750892 0.495418 0.500879 O\n0.249108 0.504582 0.500879 O\n0.751048 0.004328 0.995573 O\n0.248952 0.995672 0.995573 O\n0.751128 0.004580 0.501088 O\n0.248872 0.995420 0.501088 O\n0.753356 0.753356 0.741386 O\n0.248631 0.751369 0.744415 O\n0.749210 0.749210 0.258871 O\n0.248958 0.751042 0.255311 O\n0.751369 0.248631 0.744415 O\n0.246644 0.246644 0.741386 O\n0.751042 0.248958 0.255311 O\n0.250790 0.250790 0.258871 O\n0.004328 0.751048 0.995573 O\n0.495267 0.751933 0.001396 O\n0.004580 0.751128 0.501088 O\n0.495418 0.750892 0.500879 O\n0.995672 0.248952 0.995573 O\n0.504733 0.248067 0.001396 O\n0.995420 0.248872 0.501088 O\n0.504582 0.249108 0.500879 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"La",
"Sm",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sm",
"density": 6.65395290653229,
"density_atomic": 0.08212835719483315,
"volume": 487.0424950192048,
"volume_molar": 7.332596152768126,
"formula_full": "La7 Sm1 Mn2 Fe6 O24",
"formula_reduced": "La7SmMn2(FeO4)6",
"formula_anonymous": "AB2C6D7E24",
"energy": -336.56975766000005,
"energy_per_atom": -8.4142439415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.20975766,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.0001421,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.816000Z",
"spacegroup": 35
},
{
"id": "mp-559316",
"created_at": "2022-09-04T14:48:30.457334Z",
"structure_string": "Cs4 V4 S8 O32\n1.0\n4.979061 -0.000009 -0.000097\n-2.489718 4.312027 9.003273\n2.489393 -12.936693 9.003475\nCs V S O\n4 4 8 32\ndirect\n0.750001 0.249999 0.749997 Cs\n0.500001 0.500002 0.499999 Cs\n0.999999 0.000000 0.000003 Cs\n0.250001 0.750000 0.250000 Cs\n0.875057 0.625045 0.874952 V\n0.625060 0.875040 0.624961 V\n0.124954 0.374960 0.125039 V\n0.374919 0.124949 0.375052 V\n0.505779 0.850678 0.839116 S\n0.255777 0.100679 0.589123 S\n0.755771 0.600658 0.089111 S\n0.005820 0.350710 0.339081 S\n0.994214 0.649316 0.660896 S\n0.744193 0.899292 0.410893 S\n0.244206 0.399320 0.910911 S\n0.494240 0.149345 0.160868 S\n0.546428 0.972601 0.879757 O\n0.296434 0.222598 0.629756 O\n0.796441 0.722607 0.129759 O\n0.046405 0.472615 0.379751 O\n0.953571 0.527394 0.620244 O\n0.703595 0.777397 0.370244 O\n0.203575 0.277388 0.870248 O\n0.453555 0.027403 0.120240 O\n0.739889 0.703224 0.662771 O\n0.489918 0.953193 0.412773 O\n0.989900 0.453223 0.912768 O\n0.239898 0.203228 0.162761 O\n0.463958 0.884953 0.749058 O\n0.213959 0.134976 0.499069 O\n0.713977 0.634957 0.999058 O\n0.963964 0.384946 0.249058 O\n0.760093 0.796779 0.837230 O\n0.510107 0.046781 0.587235 O\n0.010106 0.546769 0.087239 O\n0.260093 0.296803 0.337220 O\n0.248562 0.755211 0.610781 O\n0.998589 0.005227 0.360781 O\n0.498564 0.505212 0.860786 O\n0.748542 0.255204 0.110780 O\n0.036038 0.615044 0.750933 O\n0.786049 0.865039 0.500937 O\n0.286012 0.365056 0.000948 O\n0.536044 0.115031 0.250941 O\n0.251440 0.744787 0.889218 O\n0.001442 0.994788 0.639223 O\n0.501455 0.494795 0.139217 O\n0.751406 0.244776 0.389214 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cs",
"V",
"S",
"O"
],
"chemical_system": "Cs-O-S-V",
"density": 3.2296762445932443,
"density_atomic": 0.062077677389456874,
"volume": 773.2248050915675,
"volume_molar": 9.70097628205205,
"formula_full": "Cs4 V4 S8 O32",
"formula_reduced": "CsV(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -336.58501158,
"energy_per_atom": -7.01218774125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.80101158,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.56e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:50.254000Z",
"spacegroup": 147
}
]
}