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=decomposes_to&page=14",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=12",
"results": [
{
"id": "mp-1337023",
"created_at": "2022-09-04T14:43:20.099251Z",
"structure_string": "Ca4 Y2 Cu2 O10\n1.0\n-2.647164 2.824618 8.080959\n2.647164 -2.824618 8.080959\n2.647164 2.824618 -8.080959\nCa Y Cu O\n4 2 2 10\ndirect\n0.433967 0.903649 0.530327 Ca\n0.126678 0.596361 0.530327 Ca\n0.566033 0.096361 0.469683 Ca\n0.873322 0.403649 0.469683 Ca\n0.793978 0.781538 0.075516 Y\n0.206022 0.281538 0.987560 Y\n0.500000 0.481652 0.981652 Cu\n0.000000 0.981652 0.981652 Cu\n0.826466 0.200871 0.527337 O\n0.173534 0.700871 0.374406 O\n0.446340 0.323623 0.025725 O\n0.553660 0.579385 0.877283 O\n0.797898 0.823623 0.877283 O\n0.202102 0.079385 0.025725 O\n0.773544 0.253971 0.992165 O\n0.226456 0.218622 0.480428 O\n0.238194 0.718622 0.992165 O\n0.761806 0.753971 0.480428 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ca",
"Y",
"Cu",
"O"
],
"chemical_system": "Ca-Cu-O-Y",
"density": 4.295476425204584,
"density_atomic": 0.07447474761029693,
"volume": 241.6926619770284,
"volume_molar": 8.086151283804249,
"formula_full": "Ca4 Y2 Cu2 O10",
"formula_reduced": "Ca2YCuO5",
"formula_anonymous": "ABC2D5",
"energy": -127.18425017,
"energy_per_atom": -7.065791676111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.31425017,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0004589,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.787000Z",
"spacegroup": 46
},
{
"id": "mp-1521716",
"created_at": "2022-09-04T14:43:20.113243Z",
"structure_string": "Ba1 Ca1 Nd1 Sb1 O6\n1.0\n0.000000 -4.294268 -4.294268\n4.294268 0.000000 -4.294268\n4.294268 -4.294268 -0.000000\nBa Ca Nd Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n-0.000000 -0.000000 -0.000000 Nd\n0.500000 0.500000 0.500000 Sb\n0.732743 0.267257 0.267257 O\n0.267257 0.732743 0.732743 O\n0.732743 0.267257 0.732743 O\n0.267257 0.732743 0.267257 O\n0.732743 0.732743 0.267257 O\n0.267257 0.267257 0.732743 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Nd",
"Sb",
"O"
],
"chemical_system": "Ba-Ca-Nd-O-Sb",
"density": 5.655426300666863,
"density_atomic": 0.06313970815199084,
"volume": 158.3789392236,
"volume_molar": 9.537802654240044,
"formula_full": "Ba1 Ca1 Nd1 Sb1 O6",
"formula_reduced": "BaCaNdSbO6",
"formula_anonymous": "ABCDE6",
"energy": -71.5132167,
"energy_per_atom": -7.15132167,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.3912167,
"band_gap": 3.2332000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.069000Z",
"spacegroup": 216
},
{
"id": "mp-1238599",
"created_at": "2022-09-04T14:43:18.684150Z",
"structure_string": "H18 C6 N12 Cl2 O10\n1.0\n5.751842 0.000000 0.000000\n-2.658132 7.194019 0.000000\n-1.074792 -3.237960 11.652572\nH C N Cl O\n18 6 12 2 10\ndirect\n0.147049 0.083231 0.355706 H\n0.852951 0.916769 0.644294 H\n0.611913 0.751407 0.122004 H\n0.388087 0.248593 0.877996 H\n0.991388 0.288960 0.282872 H\n0.008612 0.711040 0.717128 H\n0.089298 0.458876 0.916922 H\n0.910702 0.541124 0.083078 H\n0.749909 0.288054 0.428882 H\n0.250091 0.711946 0.571118 H\n0.149641 0.513488 0.786321 H\n0.850359 0.486512 0.213679 H\n0.488716 0.082254 0.926843 H\n0.511284 0.917746 0.073157 H\n0.152294 0.498520 0.579461 H\n0.847706 0.501480 0.420539 H\n0.662538 0.018526 0.716296 H\n0.337462 0.981474 0.283704 H\n0.208101 0.142293 0.201361 C\n0.791899 0.857707 0.798639 C\n0.061819 0.355325 0.129280 C\n0.938181 0.644675 0.870720 C\n0.292367 0.207130 0.030981 C\n0.707633 0.792870 0.969019 C\n0.167336 0.329246 0.036675 N\n0.832664 0.670754 0.963325 N\n0.219203 0.054078 0.283253 N\n0.780797 0.945922 0.716747 N\n0.319870 0.113163 0.110931 N\n0.680130 0.886837 0.889069 N\n0.074890 0.260370 0.211481 N\n0.925110 0.739630 0.788519 N\n0.603567 0.824037 0.061847 N\n0.396433 0.175963 0.938153 N\n0.061447 0.526022 0.855058 N\n0.938553 0.473978 0.144942 N\n0.395815 0.235313 0.631236 Cl\n0.604185 0.764687 0.368764 Cl\n0.200113 0.233433 0.544668 O\n0.799887 0.766567 0.455332 O\n0.586345 0.626241 0.260190 O\n0.413655 0.373759 0.739810 O\n0.361044 0.709448 0.405832 O\n0.638956 0.290552 0.594168 O\n0.175812 0.630367 0.620330 O\n0.824188 0.369633 0.379670 O\n0.327940 0.043020 0.650603 O\n0.672060 0.956980 0.349397 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O",
"density": 1.6847060796469782,
"density_atomic": 0.09954991971374533,
"volume": 482.1701528039747,
"volume_molar": 6.049367771783843,
"formula_full": "H18 C6 N12 Cl2 O10",
"formula_reduced": "H9C3N6ClO5",
"formula_anonymous": "AB3C5D6E9",
"energy": -296.1838414,
"energy_per_atom": -6.170496695833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.9818414,
"band_gap": 4.4025,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.682000Z",
"spacegroup": 2
},
{
"id": "mp-773199",
"created_at": "2022-09-04T14:43:18.688982Z",
"structure_string": "Cs12 Co4 O14\n1.0\n9.861860 0.000000 0.000000\n0.000000 7.346907 0.000000\n0.000000 7.225553 10.024585\nCs Co O\n12 4 14\ndirect\n0.290920 0.910547 0.716803 Cs\n0.856976 0.450037 0.915975 Cs\n0.969818 0.700076 0.551223 Cs\n0.469818 0.299924 0.948777 Cs\n0.209080 0.910547 0.216803 Cs\n0.356976 0.549963 0.584025 Cs\n0.643024 0.450037 0.415975 Cs\n0.790920 0.089453 0.783197 Cs\n0.530182 0.700076 0.051223 Cs\n0.030182 0.299924 0.448777 Cs\n0.143024 0.549963 0.084025 Cs\n0.709080 0.089453 0.283197 Cs\n0.636683 0.826988 0.628037 Co\n0.136683 0.173012 0.871963 Co\n0.863317 0.826988 0.128037 Co\n0.363317 0.173012 0.371963 Co\n0.287797 0.002791 0.927347 O\n0.588555 0.758797 0.788358 O\n0.500000 0.000000 0.500000 O\n0.212203 0.002791 0.427347 O\n0.165562 0.425327 0.862125 O\n0.665562 0.574673 0.637875 O\n0.911445 0.758797 0.288358 O\n0.000000 0.000000 0.000000 O\n0.088555 0.241203 0.711642 O\n0.334438 0.425327 0.362125 O\n0.834438 0.574673 0.137875 O\n0.787797 0.997209 0.572653 O\n0.411445 0.241203 0.211642 O\n0.712203 0.997209 0.072653 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Cs",
"Co",
"O"
],
"chemical_system": "Co-Cs-O",
"density": 4.697258357279938,
"density_atomic": 0.041303939576919024,
"volume": 726.3229683970446,
"volume_molar": 14.58006384302678,
"formula_full": "Cs12 Co4 O14",
"formula_reduced": "Cs6Co2O7",
"formula_anonymous": "A2B6C7",
"energy": -152.74896045999998,
"energy_per_atom": -5.0916320153333325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.57896046,
"band_gap": 1.0359999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9996839,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.835000Z",
"spacegroup": 14
},
{
"id": "mp-827710",
"created_at": "2022-09-04T14:43:20.358614Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n8.362751 5.934078 0.000000\n-8.362751 5.934078 0.000000\n0.000000 5.930342 8.313613\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.375342 0.749921 0.875253 Li\n0.749921 0.375342 0.375253 Li\n0.875927 0.124073 0.250000 Li\n0.748823 0.873283 0.876399 Li\n0.625247 0.374753 0.750000 Li\n0.873283 0.748823 0.376399 Li\n0.126717 0.251177 0.623601 Li\n0.374753 0.625247 0.250000 Li\n0.251177 0.126717 0.123601 Li\n0.124073 0.875927 0.750000 Li\n0.250079 0.624658 0.624747 Li\n0.624658 0.250079 0.124747 Li\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.374517 0.126382 0.748393 P\n0.250465 0.374766 0.874696 P\n0.748831 0.124887 0.626007 P\n0.625234 0.749535 0.625304 P\n0.124887 0.748831 0.126007 P\n0.126382 0.374517 0.248393 P\n0.873618 0.625483 0.751607 P\n0.374766 0.250465 0.374696 P\n0.875113 0.251169 0.873993 P\n0.251169 0.875113 0.373993 P\n0.749535 0.625234 0.125304 P\n0.625483 0.873618 0.251607 P\n0.114351 0.705968 0.995475 O\n0.506868 0.300060 0.607811 O\n0.707654 0.590963 0.299522 O\n0.384138 0.995263 0.706252 O\n0.208362 0.505439 0.882621 O\n0.494561 0.791638 0.617379 O\n0.705968 0.114351 0.495475 O\n0.608360 0.992353 0.803211 O\n0.788676 0.295660 0.592340 O\n0.992353 0.608360 0.303211 O\n0.388640 0.382218 0.908646 O\n0.797888 0.908286 0.211042 O\n0.995263 0.384138 0.206252 O\n0.617782 0.611360 0.591354 O\n0.590963 0.707654 0.799522 O\n0.799347 0.889443 0.494521 O\n0.406831 0.118953 0.888046 O\n0.110557 0.200653 0.005479 O\n0.886622 0.088846 0.618086 O\n0.295660 0.788676 0.092340 O\n0.118953 0.406831 0.388046 O\n0.091714 0.202112 0.288958 O\n0.699940 0.493132 0.892189 O\n0.088846 0.886622 0.118086 O\n0.911154 0.113378 0.881914 O\n0.300060 0.506868 0.107811 O\n0.908286 0.797888 0.711042 O\n0.881047 0.593169 0.611954 O\n0.704340 0.211324 0.907660 O\n0.113378 0.911154 0.381914 O\n0.889443 0.799347 0.994521 O\n0.593169 0.881047 0.111954 O\n0.200653 0.110557 0.505479 O\n0.409037 0.292346 0.200478 O\n0.382218 0.388640 0.408646 O\n0.004737 0.615862 0.793748 O\n0.202112 0.091714 0.788958 O\n0.611360 0.617782 0.091354 O\n0.007647 0.391640 0.696789 O\n0.211324 0.704340 0.407660 O\n0.391640 0.007647 0.196789 O\n0.294032 0.885649 0.504525 O\n0.505439 0.208362 0.382621 O\n0.791638 0.494561 0.117379 O\n0.615862 0.004737 0.293748 O\n0.292346 0.409037 0.700478 O\n0.493132 0.699940 0.392189 O\n0.885649 0.294032 0.004525 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.2973593933636716,
"density_atomic": 0.0969544552774553,
"volume": 825.1296938450471,
"volume_molar": 6.211308951988225,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -609.3234908100001,
"energy_per_atom": -7.616543635125001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -562.81149081,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.918000Z",
"spacegroup": 15
},
{
"id": "mp-777570",
"created_at": "2022-09-04T14:43:20.432258Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.215567 0.000000 0.000000\n-2.599084 4.547550 0.000000\n-0.182137 -0.287579 10.480298\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.677369 0.652059 0.666539 Li\n0.652432 0.675158 0.169436 Li\n0.352609 0.341810 0.416863 Li\n0.336003 0.345197 0.917285 Li\n0.668331 0.003884 0.885428 Mn\n0.001678 0.326933 0.632196 Mn\n0.315597 0.001752 0.132732 Fe\n0.018326 0.674530 0.379460 Fe\n0.995889 0.336624 0.128158 B\n0.668731 0.005806 0.374000 B\n0.340085 0.997911 0.624196 B\n0.001724 0.665204 0.877663 B\n0.929215 0.256661 0.414531 O\n0.740666 0.067833 0.099482 O\n0.976253 0.581758 0.165701 O\n0.417108 0.030511 0.345021 O\n0.726955 0.640754 0.861511 O\n0.653512 0.736417 0.360742 O\n0.369840 0.273402 0.609615 O\n0.270785 0.358654 0.114625 O\n0.578627 0.968151 0.667052 O\n0.036440 0.422811 0.846931 O\n0.243875 0.928927 0.921073 O\n0.068549 0.747852 0.593562 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.2370558319364107,
"density_atomic": 0.09655140510968059,
"volume": 248.57224990911783,
"volume_molar": 6.23723782492752,
"formula_full": "Li4 Mn2 Fe2 B4 O12",
"formula_reduced": "Li2MnFe(BO3)2",
"formula_anonymous": "ABC2D2E6",
"energy": -187.04898771,
"energy_per_atom": -7.79370782125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.95698771,
"band_gap": 2.9415,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.477000Z",
"spacegroup": 1
},
{
"id": "mp-1101241",
"created_at": "2022-09-04T14:43:20.514096Z",
"structure_string": "V14 Fe5 O32\n1.0\n5.918316 0.000000 0.000000\n-2.865581 5.184431 0.000000\n-0.030402 -0.137194 18.869911\nV Fe O\n14 5 32\ndirect\n0.836336 0.161830 0.814847 V\n0.667216 0.331774 0.177484 V\n0.828736 0.690725 0.327111 V\n0.838690 0.681274 0.816401 V\n0.318204 0.157623 0.315240 V\n0.319160 0.161529 0.816117 V\n0.682864 0.839331 0.069940 V\n0.675659 0.833710 0.569591 V\n0.164965 0.324563 0.068672 V\n0.322055 0.675853 0.230240 V\n0.165514 0.324227 0.570231 V\n0.318359 0.640906 0.425756 V\n0.165865 0.838908 0.069030 V\n0.159679 0.837823 0.565850 V\n0.666151 0.333169 0.675694 Fe\n0.662063 0.322242 0.471446 Fe\n0.667588 0.330171 0.976686 Fe\n0.329618 0.665813 0.728900 Fe\n0.337853 0.667711 0.923591 Fe\n0.828988 0.170586 0.119270 O\n0.829815 0.170548 0.616501 O\n0.986214 0.522286 0.243099 O\n0.952727 0.480480 0.753690 O\n0.652226 0.340207 0.371533 O\n0.666483 0.335406 0.875670 O\n0.011284 0.987217 0.513421 O\n0.992343 0.006544 0.014835 O\n0.025698 0.010683 0.270538 O\n0.005181 0.990438 0.760549 O\n0.819908 0.668019 0.119525 O\n0.833363 0.662838 0.619525 O\n0.488159 0.018138 0.245032 O\n0.516283 0.045100 0.753158 O\n0.514514 0.490595 0.252433 O\n0.520702 0.478598 0.751757 O\n0.336647 0.166272 0.619791 O\n0.338320 0.180033 0.120201 O\n0.652735 0.798706 0.374831 O\n0.673893 0.823032 0.866629 O\n0.491759 0.514428 0.006108 O\n0.483052 0.509758 0.501935 O\n0.493158 0.973779 0.008135 O\n0.482486 0.961158 0.498322 O\n0.338110 0.665015 0.127751 O\n0.209950 0.362587 0.376828 O\n0.177303 0.324317 0.866062 O\n0.326427 0.677673 0.619054 O\n0.026682 0.509931 0.006966 O\n0.026397 0.511644 0.498990 O\n0.171680 0.824962 0.370236 O\n0.167719 0.832463 0.863725 O\n",
"nsites": 51,
"nelements": 3,
"elements": [
"V",
"Fe",
"O"
],
"chemical_system": "Fe-O-V",
"density": 4.314589785734042,
"density_atomic": 0.08808482087430704,
"volume": 578.987383907775,
"volume_molar": 6.836752008150548,
"formula_full": "V14 Fe5 O32",
"formula_reduced": "V14Fe5O32",
"formula_anonymous": "A5B14C32",
"energy": -442.79833785,
"energy_per_atom": -8.68232035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.73433785,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 41.9996424,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.372000Z",
"spacegroup": 1
},
{
"id": "mp-1197910",
"created_at": "2022-09-04T14:43:20.685891Z",
"structure_string": "K8 Si32 H216 C72 O24\n1.0\n-7.866920 -13.625525 0.000465\n7.866547 -13.625310 0.000340\n-0.000301 -9.084269 22.241917\nK Si H C O\n8 32 216 72 24\ndirect\n0.937060 0.762863 0.707498 K\n0.762904 0.592639 0.707519 K\n0.592527 0.937030 0.707496 K\n0.062940 0.237137 0.292502 K\n0.237096 0.407361 0.292481 K\n0.407473 0.062970 0.292504 K\n0.708494 0.708525 0.874444 K\n0.291506 0.291475 0.125556 K\n0.574112 0.072012 0.824954 Si\n0.072002 0.528900 0.824961 Si\n0.528930 0.574107 0.824946 Si\n0.425888 0.927988 0.175046 Si\n0.927998 0.471100 0.175039 Si\n0.471070 0.425893 0.175054 Si\n0.792299 0.891166 0.890599 Si\n0.891145 0.425947 0.890593 Si\n0.425931 0.792297 0.890596 Si\n0.207701 0.108834 0.109401 Si\n0.108855 0.574053 0.109407 Si\n0.574069 0.207703 0.109404 Si\n0.826065 0.033351 0.739056 Si\n0.033371 0.401471 0.739064 Si\n0.401467 0.826088 0.739059 Si\n0.173935 0.966649 0.260944 Si\n0.966629 0.598529 0.260936 Si\n0.598533 0.173912 0.260941 Si\n0.970241 0.723329 0.547233 Si\n0.723327 0.759194 0.547222 Si\n0.759192 0.970250 0.547240 Si\n0.029759 0.276671 0.452767 Si\n0.276673 0.240806 0.452778 Si\n0.240808 0.029750 0.452760 Si\n0.734750 0.943971 0.800951 Si\n0.943984 0.520292 0.800942 Si\n0.520284 0.734767 0.800942 Si\n0.265250 0.056029 0.199049 Si\n0.056016 0.479708 0.199058 Si\n0.479716 0.265233 0.199058 Si\n0.801876 0.801890 0.594324 Si\n0.198124 0.198110 0.405676 Si\n0.474119 0.249882 0.840967 H\n0.249870 0.435007 0.840982 H\n0.435035 0.474104 0.840977 H\n0.525881 0.750118 0.159033 H\n0.750130 0.564993 0.159018 H\n0.564965 0.525896 0.159023 H\n0.598008 0.196759 0.852852 H\n0.196743 0.352363 0.852860 H\n0.352396 0.597992 0.852857 H\n0.401992 0.803241 0.147148 H\n0.803257 0.647637 0.147140 H\n0.647604 0.402008 0.147143 H\n0.575607 0.240572 0.778396 H\n0.240547 0.405407 0.778409 H\n0.405430 0.575596 0.778403 H\n0.424393 0.759428 0.221604 H\n0.759453 0.594593 0.221591 H\n0.594570 0.424404 0.221597 H\n0.506427 0.960968 0.907202 H\n0.960978 0.625396 0.907198 H\n0.625388 0.506419 0.907185 H\n0.493573 0.039032 0.092798 H\n0.039022 0.374604 0.092802 H\n0.374612 0.493581 0.092815 H\n0.537253 0.029258 0.937038 H\n0.029248 0.496451 0.937043 H\n0.496455 0.537249 0.937034 H\n0.462747 0.970742 0.062962 H\n0.970752 0.503549 0.062957 H\n0.503545 0.462751 0.062966 H\n0.425220 0.089927 0.908969 H\n0.089933 0.575886 0.908961 H\n0.575901 0.425193 0.908961 H\n0.574780 0.910073 0.091031 H\n0.910067 0.424114 0.091039 H\n0.424099 0.574807 0.091039 H\n0.785152 0.943550 0.981187 H\n0.943517 0.290124 0.981181 H\n0.290118 0.785137 0.981196 H\n0.214848 0.056450 0.018813 H\n0.056483 0.709876 0.018819 H\n0.709882 0.214863 0.018804 H\n0.764655 0.044078 0.917864 H\n0.044050 0.273417 0.917853 H\n0.273418 0.764640 0.917872 H\n0.235345 0.955922 0.082136 H\n0.955950 0.726583 0.082147 H\n0.726582 0.235360 0.082128 H\n0.666366 0.009492 0.960021 H\n0.009460 0.364132 0.960012 H\n0.364132 0.666356 0.960025 H\n0.333634 0.990508 0.039979 H\n0.990540 0.635868 0.039988 H\n0.635868 0.333644 0.039975 H\n0.967471 0.777054 0.848321 H\n0.777039 0.407168 0.848314 H\n0.407170 0.967474 0.848322 H\n0.032529 0.222946 0.151679 H\n0.222961 0.592832 0.151686 H\n0.592830 0.032526 0.151678 H\n0.960640 0.890442 0.853699 H\n0.890433 0.295242 0.853703 H\n0.295228 0.960651 0.853708 H\n0.039360 0.109558 0.146301 H\n0.109567 0.704758 0.146297 H\n0.704772 0.039349 0.146292 H\n0.960139 0.796176 0.919271 H\n0.796169 0.324421 0.919269 H\n0.324424 0.960134 0.919272 H\n0.039861 0.203824 0.080729 H\n0.203831 0.675579 0.080731 H\n0.675576 0.039866 0.080728 H\n0.904748 0.141476 0.734820 H\n0.141493 0.218887 0.734829 H\n0.218887 0.904781 0.734827 H\n0.095252 0.858524 0.265180 H\n0.858507 0.781113 0.265171 H\n0.781113 0.095219 0.265173 H\n0.805988 0.148121 0.798406 H\n0.148123 0.247444 0.798410 H\n0.247449 0.806006 0.798412 H\n0.194012 0.851879 0.201594 H\n0.851877 0.752556 0.201590 H\n0.752551 0.193994 0.201588 H\n0.925267 0.043180 0.799518 H\n0.043184 0.231977 0.799530 H\n0.231993 0.925288 0.799525 H\n0.074733 0.956820 0.200482 H\n0.956816 0.768023 0.200470 H\n0.768007 0.074712 0.200475 H\n0.727316 0.110291 0.656904 H\n0.110287 0.505481 0.656915 H\n0.505449 0.727326 0.656919 H\n0.272684 0.889709 0.343096 H\n0.889713 0.494519 0.343085 H\n0.494551 0.272674 0.343081 H\n0.697887 0.199986 0.698513 H\n0.200001 0.403624 0.698507 H\n0.403598 0.697873 0.698517 H\n0.302113 0.800014 0.301487 H\n0.799999 0.596376 0.301493 H\n0.596402 0.302127 0.301483 H\n0.811052 0.163180 0.644183 H\n0.163181 0.381591 0.644184 H\n0.381562 0.811059 0.644184 H\n0.188948 0.836820 0.355817 H\n0.836819 0.618409 0.355816 H\n0.618438 0.188941 0.355816 H\n0.989505 0.547457 0.591694 H\n0.547462 0.871316 0.591685 H\n0.871342 0.989508 0.591698 H\n0.010495 0.452543 0.408306 H\n0.452538 0.128684 0.408315 H\n0.128658 0.010492 0.408302 H\n0.976223 0.584105 0.515448 H\n0.584109 0.924204 0.515439 H\n0.924214 0.976226 0.515451 H\n0.023777 0.415895 0.484552 H\n0.415891 0.075796 0.484561 H\n0.075786 0.023774 0.484549 H\n0.092517 0.549554 0.532187 H\n0.549537 0.825737 0.532179 H\n0.825746 0.092518 0.532190 H\n0.907483 0.450446 0.467813 H\n0.450463 0.174263 0.467821 H\n0.174254 0.907482 0.467810 H\n0.096960 0.724209 0.450300 H\n0.724230 0.728537 0.450283 H\n0.728529 0.096966 0.450297 H\n0.903040 0.275791 0.549700 H\n0.275770 0.271463 0.549717 H\n0.271471 0.903034 0.549703 H\n0.972747 0.787174 0.437496 H\n0.787193 0.802589 0.437482 H\n0.802581 0.972746 0.437504 H\n0.027253 0.212826 0.562504 H\n0.212807 0.197411 0.562518 H\n0.197419 0.027254 0.562496 H\n0.017919 0.848382 0.463062 H\n0.848400 0.670644 0.463041 H\n0.670641 0.017916 0.463064 H\n0.982081 0.151618 0.536938 H\n0.151600 0.329356 0.536959 H\n0.329359 0.982084 0.536936 H\n0.417444 0.237742 0.748192 H\n0.237741 0.596605 0.748206 H\n0.596635 0.417430 0.748193 H\n0.582556 0.762258 0.251808 H\n0.762259 0.403395 0.251794 H\n0.403365 0.582570 0.251807 H\n0.383248 0.150021 0.740200 H\n0.150025 0.726503 0.740214 H\n0.726546 0.383237 0.740198 H\n0.616752 0.849979 0.259800 H\n0.849975 0.273497 0.259786 H\n0.273454 0.616763 0.259802 H\n0.363943 0.170782 0.812824 H\n0.170777 0.652423 0.812842 H\n0.652461 0.363939 0.812824 H\n0.636057 0.829218 0.187176 H\n0.829223 0.347577 0.187158 H\n0.347539 0.636061 0.187176 H\n0.709324 0.803406 0.022991 H\n0.803388 0.464282 0.022977 H\n0.464264 0.709313 0.022982 H\n0.290676 0.196594 0.977009 H\n0.196612 0.535718 0.977023 H\n0.535736 0.290687 0.977018 H\n0.767981 0.681500 0.005440 H\n0.681473 0.545089 0.005441 H\n0.545071 0.767962 0.005442 H\n0.232019 0.318500 0.994560 H\n0.318527 0.454911 0.994559 H\n0.454929 0.232038 0.994558 H\n0.842142 0.741980 0.998512 H\n0.741974 0.417370 0.998502 H\n0.417353 0.842116 0.998505 H\n0.157858 0.258020 0.001488 H\n0.258026 0.582630 0.001498 H\n0.582647 0.157884 0.001495 H\n0.056690 0.965845 0.695735 H\n0.965854 0.281728 0.695734 H\n0.281688 0.056704 0.695734 H\n0.943310 0.034155 0.304265 H\n0.034146 0.718272 0.304266 H\n0.718312 0.943296 0.304266 H\n0.063277 0.908507 0.640210 H\n0.908509 0.388018 0.640212 H\n0.387980 0.063272 0.640209 H\n0.936723 0.091493 0.359790 H\n0.091491 0.611982 0.359788 H\n0.612020 0.936728 0.359791 H\n0.988706 0.039752 0.636428 H\n0.039761 0.335119 0.636425 H\n0.335089 0.988707 0.636419 H\n0.011294 0.960248 0.363572 H\n0.960239 0.664881 0.363575 H\n0.664911 0.011293 0.363581 H\n0.160449 0.746399 0.538222 H\n0.746397 0.554919 0.538228 H\n0.554931 0.160465 0.538242 H\n0.839551 0.253601 0.461778 H\n0.253603 0.445081 0.461772 H\n0.445069 0.839535 0.461758 H\n0.171182 0.677626 0.613566 H\n0.677619 0.537653 0.613575 H\n0.537645 0.171179 0.613586 H\n0.828818 0.322374 0.386434 H\n0.322381 0.462347 0.386425 H\n0.462355 0.828821 0.386414 H\n0.180527 0.618713 0.558458 H\n0.618703 0.642320 0.558478 H\n0.642321 0.180530 0.558482 H\n0.819473 0.381287 0.441542 H\n0.381297 0.357680 0.441522 H\n0.357679 0.819470 0.441518 H\n0.415058 0.164907 0.768497 C\n0.164896 0.651515 0.768500 C\n0.651555 0.415045 0.768496 C\n0.584942 0.835093 0.231503 C\n0.835104 0.348485 0.231500 C\n0.348445 0.584955 0.231504 C\n0.769762 0.754614 0.992411 C\n0.754590 0.483208 0.992391 C\n0.483197 0.769731 0.992408 C\n0.230238 0.245386 0.007589 C\n0.245410 0.516792 0.007609 C\n0.516803 0.230269 0.007592 C\n0.013465 0.966265 0.667529 C\n0.966300 0.352727 0.667521 C\n0.352707 0.013487 0.667505 C\n0.986535 0.033735 0.332471 C\n0.033700 0.647273 0.332479 C\n0.647293 0.986513 0.332495 C\n0.141744 0.690051 0.574379 C\n0.690028 0.593804 0.574413 C\n0.593804 0.141762 0.574422 C\n0.858256 0.309949 0.425621 C\n0.309972 0.406196 0.425587 C\n0.406196 0.858238 0.425578 C\n0.553286 0.202285 0.823788 C\n0.202258 0.420605 0.823810 C\n0.420637 0.553281 0.823800 C\n0.446714 0.797715 0.176212 C\n0.797742 0.579395 0.176190 C\n0.579363 0.446719 0.176200 C\n0.504177 0.034039 0.901660 C\n0.034029 0.560116 0.901660 C\n0.560126 0.504169 0.901645 C\n0.495823 0.965961 0.098340 C\n0.965971 0.439884 0.098340 C\n0.439874 0.495831 0.098355 C\n0.747487 0.980243 0.942505 C\n0.980217 0.329781 0.942496 C\n0.329778 0.747476 0.942515 C\n0.252513 0.019757 0.057495 C\n0.019783 0.670219 0.057504 C\n0.670222 0.252524 0.057485 C\n0.933536 0.832982 0.876544 C\n0.832960 0.356958 0.876546 C\n0.356947 0.933529 0.876563 C\n0.066464 0.167018 0.123456 C\n0.167040 0.643042 0.123454 C\n0.643053 0.066471 0.123437 C\n0.870410 0.096599 0.770980 C\n0.096595 0.261936 0.770986 C\n0.261941 0.870454 0.770981 C\n0.129590 0.903401 0.229020 C\n0.903405 0.738064 0.229014 C\n0.738059 0.129546 0.229019 C\n0.759147 0.135973 0.678769 C\n0.135968 0.426127 0.678780 C\n0.426102 0.759117 0.678786 C\n0.240853 0.864027 0.321231 C\n0.864032 0.573873 0.321220 C\n0.573898 0.240883 0.321214 C\n0.010661 0.588262 0.547009 C\n0.588263 0.854020 0.546993 C\n0.854052 0.010671 0.547015 C\n0.989339 0.411738 0.452991 C\n0.411737 0.145980 0.453007 C\n0.145948 0.989329 0.452985 C\n0.019416 0.776039 0.467167 C\n0.776048 0.737396 0.467154 C\n0.737392 0.019391 0.467171 C\n0.980584 0.223961 0.532833 C\n0.223952 0.262604 0.532846 C\n0.262608 0.980609 0.532829 C\n0.512995 0.085521 0.772711 O\n0.085528 0.628749 0.772715 O\n0.628784 0.512991 0.772700 O\n0.487005 0.914479 0.227289 O\n0.914472 0.371251 0.227285 O\n0.371216 0.487009 0.227300 O\n0.757504 0.797267 0.931550 O\n0.797244 0.513702 0.931543 O\n0.513685 0.757479 0.931546 O\n0.242496 0.202733 0.068450 O\n0.202756 0.486298 0.068457 O\n0.486315 0.242521 0.068454 O\n0.931377 0.944978 0.703442 O\n0.944998 0.420186 0.703444 O\n0.420158 0.931390 0.703433 O\n0.068623 0.055022 0.296558 O\n0.055002 0.579814 0.296556 O\n0.579842 0.068610 0.296567 O\n0.036004 0.722885 0.592152 O\n0.722907 0.648960 0.592145 O\n0.648964 0.036012 0.592163 O\n0.963996 0.277115 0.407848 O\n0.277093 0.351040 0.407855 O\n0.351036 0.963988 0.407837 O\n",
"nsites": 352,
"nelements": 5,
"elements": [
"K",
"Si",
"H",
"C",
"O"
],
"chemical_system": "C-H-K-O-Si",
"density": 0.9326471736825873,
"density_atomic": 0.07382465662680372,
"volume": 4768.054686382359,
"volume_molar": 8.157356952492108,
"formula_full": "K8 Si32 H216 C72 O24",
"formula_reduced": "KSi4H27(C3O)3",
"formula_anonymous": "AB3C4D9E27",
"energy": -1839.37234836,
"energy_per_atom": -5.2254896260227275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1822.88434836,
"band_gap": 2.7486,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0085741,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.190000Z",
"spacegroup": 148
},
{
"id": "mp-1182478",
"created_at": "2022-09-04T14:43:18.691758Z",
"structure_string": "Ca4 Al8 Si8 O42\n1.0\n10.745222 4.480576 0.001533\n-10.745222 4.480576 -0.001533\n0.258306 0.000000 9.288573\nCa Al Si O\n4 8 8 42\ndirect\n0.131556 0.444411 0.526786 Ca\n0.444411 0.131556 0.973214 Ca\n0.868444 0.555589 0.473214 Ca\n0.555589 0.868444 0.026786 Ca\n0.024980 0.823018 0.092728 Al\n0.823018 0.024980 0.407272 Al\n0.975020 0.176982 0.907272 Al\n0.176982 0.975020 0.592728 Al\n0.875230 0.472669 0.793745 Al\n0.472669 0.875230 0.706255 Al\n0.124770 0.527331 0.206255 Al\n0.527331 0.124770 0.293745 Al\n0.855035 0.725746 0.783769 Si\n0.725746 0.855035 0.716231 Si\n0.144965 0.274254 0.216231 Si\n0.274254 0.144965 0.283769 Si\n0.217603 0.741832 0.957947 Si\n0.741832 0.217603 0.542053 Si\n0.782397 0.258168 0.042053 Si\n0.258168 0.782397 0.457947 Si\n0.001265 0.876649 0.685528 O\n0.876649 0.001265 0.814472 O\n0.998735 0.123351 0.314472 O\n0.123351 0.998735 0.185528 O\n0.891576 0.747268 0.954839 O\n0.747268 0.891576 0.545161 O\n0.108424 0.252732 0.045161 O\n0.252732 0.108424 0.454839 O\n0.815274 0.564072 0.724647 O\n0.564072 0.815274 0.775353 O\n0.184726 0.435928 0.275353 O\n0.435928 0.184726 0.224647 O\n0.153660 0.812316 0.536610 O\n0.812316 0.153660 0.963390 O\n0.846340 0.187684 0.463390 O\n0.187684 0.846340 0.036610 O\n0.735101 0.323015 0.923115 O\n0.323015 0.735101 0.576885 O\n0.264899 0.676985 0.076885 O\n0.676985 0.264899 0.423115 O\n0.070887 0.598822 0.857040 O\n0.598822 0.070887 0.642960 O\n0.929113 0.401178 0.142960 O\n0.401178 0.929113 0.357040 O\n0.880155 0.391588 0.629679 O\n0.391588 0.880155 0.870321 O\n0.119845 0.608412 0.370321 O\n0.608412 0.119845 0.129679 O\n0.698382 0.698382 0.750000 O\n0.301618 0.301618 0.250000 O\n0.092501 0.330550 0.755321 O\n0.330550 0.092501 0.744679 O\n0.907499 0.669450 0.244679 O\n0.669450 0.907499 0.255321 O\n0.538929 0.483943 0.512348 O\n0.483943 0.538929 0.987652 O\n0.461071 0.516057 0.487652 O\n0.516057 0.461071 0.012348 O\n0.154787 0.292623 0.663031 O\n0.292623 0.154787 0.836969 O\n0.845213 0.707377 0.336969 O\n0.707377 0.845213 0.163031 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 2.3631464508967355,
"density_atomic": 0.06932105719639486,
"volume": 894.3891294725436,
"volume_molar": 8.687318115963745,
"formula_full": "Ca4 Al8 Si8 O42",
"formula_reduced": "Ca2Al4Si4O21",
"formula_anonymous": "A2B4C4D21",
"energy": -442.30215537,
"energy_per_atom": -7.133905731774194,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -435.54015537,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0096128,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.107000Z",
"spacegroup": 15
},
{
"id": "mp-1235271",
"created_at": "2022-09-04T14:43:19.760986Z",
"structure_string": "Li1 Mn6 O4 F8\n1.0\n-5.001578 0.149348 -0.026144\n-0.189696 4.863623 -6.371666\n0.133689 -4.827889 -3.158798\nLi Mn O F\n1 6 4 8\ndirect\n0.013030 0.164578 0.676400 Li\n0.496150 0.992268 0.509035 Mn\n0.556308 0.657440 0.154432 Mn\n0.491671 0.340393 0.816328 Mn\n0.960914 0.668664 0.656601 Mn\n0.023272 0.343498 0.296593 Mn\n0.971685 0.960069 0.040311 Mn\n0.793652 0.746371 0.937028 O\n0.685694 0.757500 0.463340 O\n0.674086 0.429998 0.107020 O\n0.321686 0.238252 0.538498 O\n0.820214 0.404396 0.629145 F\n0.846475 0.097549 0.342688 F\n0.699452 0.105695 0.827427 F\n0.276356 0.567000 0.849010 F\n0.342175 0.884968 0.179393 F\n0.169749 0.585212 0.373177 F\n0.183799 0.218431 0.997435 F\n0.159739 0.921048 0.699890 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.981096139110634,
"density_atomic": 0.08243893385864837,
"volume": 230.47362587897877,
"volume_molar": 7.304971665846257,
"formula_full": "Li1 Mn6 O4 F8",
"formula_reduced": "LiMn6(OF2)4",
"formula_anonymous": "AB4C6D8",
"energy": -139.94021185,
"energy_per_atom": -7.365274307894737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.48821185,
"band_gap": 0.1307,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.0028689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.865000Z",
"spacegroup": 1
},
{
"id": "mp-1246566",
"created_at": "2022-09-04T14:43:19.853409Z",
"structure_string": "Ca6 Bi4 N8\n1.0\n7.998934 -1.301135 -0.370366\n-7.338943 9.378283 0.000000\n-0.415051 -0.324796 5.271077\nCa Bi N\n6 4 8\ndirect\n0.218822 0.017102 0.063185 Ca\n0.781178 0.798281 0.436815 Ca\n0.781178 0.982898 0.936815 Ca\n0.218822 0.201719 0.563185 Ca\n0.000000 0.685660 0.750000 Ca\n0.000000 0.314340 0.250000 Ca\n0.622433 0.206700 0.659792 Bi\n0.377567 0.584268 0.840208 Bi\n0.377567 0.793300 0.340208 Bi\n0.622433 0.415732 0.159792 Bi\n0.216061 0.996030 0.575475 N\n0.783939 0.779969 0.924525 N\n0.783939 0.003970 0.424525 N\n0.216061 0.220031 0.075475 N\n0.656487 0.247217 0.086940 N\n0.343513 0.590730 0.413060 N\n0.343513 0.752783 0.913060 N\n0.656487 0.409270 0.586940 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ca",
"Bi",
"N"
],
"chemical_system": "Bi-Ca-N",
"density": 5.757566275758348,
"density_atomic": 0.05251506694415881,
"volume": 342.75877471774066,
"volume_molar": 11.467453267085354,
"formula_full": "Ca6 Bi4 N8",
"formula_reduced": "Ca3(BiN2)2",
"formula_anonymous": "A2B3C4",
"energy": -101.82205945,
"energy_per_atom": -5.656781080555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.93405945,
"band_gap": 1.5093,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007383,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.395000Z",
"spacegroup": 15
},
{
"id": "mp-1346849",
"created_at": "2022-09-04T14:43:18.269914Z",
"structure_string": "Zn4 Mo4 O10\n1.0\n3.386140 0.000000 0.000000\n0.000000 5.170076 0.000000\n0.000000 0.000000 14.918994\nZn Mo O\n4 4 10\ndirect\n0.500000 0.985566 0.813828 Zn\n0.500000 0.518654 0.196458 Zn\n0.500000 0.481346 0.696458 Zn\n0.500000 0.014434 0.313828 Zn\n0.000000 0.986814 0.596597 Mo\n0.000000 0.509163 0.407290 Mo\n0.000000 0.013186 0.096597 Mo\n0.000000 0.490837 0.907290 Mo\n0.000000 0.198190 0.498178 O\n0.000000 0.855842 0.337725 O\n0.000000 0.377039 0.148962 O\n0.000000 0.144158 0.837725 O\n0.500000 0.918681 0.173227 O\n0.500000 0.601751 0.827752 O\n0.000000 0.622961 0.648962 O\n0.500000 0.081319 0.673227 O\n0.000000 0.801810 0.998178 O\n0.500000 0.398249 0.327752 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Zn",
"Mo",
"O"
],
"chemical_system": "Mo-O-Zn",
"density": 5.120518668206713,
"density_atomic": 0.06891775605687801,
"volume": 261.1808774671153,
"volume_molar": 8.738155599596004,
"formula_full": "Zn4 Mo4 O10",
"formula_reduced": "Zn2Mo2O5",
"formula_anonymous": "A2B2C5",
"energy": -122.98284168,
"energy_per_atom": -6.832380093333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.30484168,
"band_gap": 0.2075999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9468725,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.719000Z",
"spacegroup": 26
}
]
}