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=-volume_molar&page=10221",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume_molar&page=10219",
"results": [
{
"id": "mp-1306929",
"created_at": "2022-09-04T14:46:25.515018Z",
"structure_string": "Na8 Fe4 O12\n1.0\n2.681482 4.650312 0.000382\n-4.531516 4.669445 5.457176\n3.539358 0.003854 5.429282\nNa Fe O\n8 4 12\ndirect\n0.504879 0.498324 0.999517 Na\n0.995100 0.001668 0.500483 Na\n0.999753 0.999575 0.000056 Na\n0.500249 0.500433 0.499945 Na\n0.989229 0.330176 0.170258 Na\n0.483339 0.831234 0.671235 Na\n0.016580 0.668811 0.828779 Na\n0.510850 0.169790 0.329710 Na\n0.500197 0.832958 0.166419 Fe\n0.999825 0.667068 0.333602 Fe\n0.000715 0.333688 0.666661 Fe\n0.499244 0.166315 0.833326 Fe\n0.265184 0.744431 0.048156 O\n0.741365 0.242255 0.554415 O\n0.758634 0.257758 0.945552 O\n0.234793 0.755536 0.451870 O\n0.260152 0.373536 0.828603 O\n0.735765 0.879566 0.324953 O\n0.814875 0.556883 0.644975 O\n0.314266 0.073922 0.126086 O\n0.764343 0.620411 0.175117 O\n0.239827 0.126446 0.671332 O\n0.185721 0.426104 0.373908 O\n0.685116 0.943113 0.855040 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 3.6566238260494557,
"density_atomic": 0.08818702797491888,
"volume": 272.14886986355634,
"volume_molar": 6.828828341638577,
"formula_full": "Na8 Fe4 O12",
"formula_reduced": "Na2FeO3",
"formula_anonymous": "AB2C3",
"energy": -143.07485778,
"energy_per_atom": -5.9614524075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.80685778,
"band_gap": 0.0133,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9998167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.706000Z",
"spacegroup": 2
},
{
"id": "mp-1043274",
"created_at": "2022-09-04T14:40:18.832798Z",
"structure_string": "Ca1 Cu3 Mo4 O12\n1.0\n6.260772 -0.000971 -2.223667\n-3.131962 5.425506 -2.225710\n0.001852 0.000626 6.676142\nCa Cu Mo O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000001 Ca\n0.499999 0.500000 0.000000 Cu\n0.999999 0.500001 0.499999 Cu\n0.500000 0.000001 0.500000 Cu\n0.000000 0.000000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.500000 0.500000 0.500000 Mo\n0.500000 0.000000 0.000000 Mo\n0.824013 0.299585 0.133728 O\n0.175988 0.700415 0.866272 O\n0.829571 0.696102 0.525122 O\n0.299356 0.475081 0.165911 O\n0.477000 0.176757 0.310462 O\n0.133590 0.829610 0.303775 O\n0.695452 0.866177 0.170722 O\n0.523000 0.823243 0.689538 O\n0.170429 0.303897 0.474878 O\n0.700644 0.524918 0.834089 O\n0.866409 0.170390 0.696225 O\n0.304548 0.133823 0.829278 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Cu",
"Mo",
"O"
],
"chemical_system": "Ca-Cu-Mo-O",
"density": 5.904919710161975,
"density_atomic": 0.08818755960151883,
"volume": 226.78935770953737,
"volume_molar": 6.828787174984125,
"formula_full": "Ca1 Cu3 Mo4 O12",
"formula_reduced": "CaCu3(MoO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -153.72180752,
"energy_per_atom": -7.686090376,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.66980752,
"band_gap": 0.0994000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.999747,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.233000Z",
"spacegroup": 204
},
{
"id": "mp-763023",
"created_at": "2022-09-04T14:47:59.471618Z",
"structure_string": "Fe8 O10 F6\n1.0\n4.740521 0.000000 0.000000\n0.021680 6.071843 0.000000\n0.379159 0.032659 9.454849\nFe O F\n8 10 6\ndirect\n0.039202 0.001655 0.991356 Fe\n0.007091 0.497719 0.007075 Fe\n0.974989 0.001616 0.483358 Fe\n0.941225 0.498180 0.497969 Fe\n0.494312 0.250196 0.246194 Fe\n0.517874 0.751051 0.262069 Fe\n0.490512 0.249413 0.745178 Fe\n0.544513 0.749556 0.767667 Fe\n0.782572 0.252578 0.399819 O\n0.788431 0.749090 0.404285 O\n0.841900 0.750010 0.911400 O\n0.698810 0.501885 0.154731 O\n0.688306 0.004893 0.652555 O\n0.674425 0.495957 0.657436 O\n0.302146 0.001778 0.342275 O\n0.325771 0.000885 0.843890 O\n0.317127 0.496886 0.851498 O\n0.200140 0.249396 0.092707 O\n0.812641 0.246968 0.901246 F\n0.713646 0.998244 0.146534 F\n0.282281 0.500508 0.349528 F\n0.168618 0.744753 0.590445 F\n0.216441 0.752347 0.105623 F\n0.177029 0.254437 0.595161 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.397736258238476,
"density_atomic": 0.08818811021310242,
"volume": 272.1455300720826,
"volume_molar": 6.828744538745393,
"formula_full": "Fe8 O10 F6",
"formula_reduced": "Fe4O5F3",
"formula_anonymous": "A3B4C5",
"energy": -172.72308082,
"energy_per_atom": -7.196795034166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.03308082,
"band_gap": 0.0192000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.168000Z",
"spacegroup": 1
},
{
"id": "mp-1218394",
"created_at": "2022-09-04T14:47:27.354547Z",
"structure_string": "Sr3 Be2 B5 H1 O13\n1.0\n5.196149 4.239414 0.000000\n-5.196149 4.239414 0.000000\n0.000000 2.379389 6.177060\nSr Be B H O\n3 2 5 1 13\ndirect\n0.017209 0.592146 0.982094 Sr\n0.007597 0.007597 0.410437 Sr\n0.592146 0.017209 0.982094 Sr\n0.708255 0.427345 0.569595 Be\n0.427345 0.708255 0.569595 Be\n0.558061 0.558061 0.907444 B\n0.103927 0.566793 0.433132 B\n0.566793 0.103927 0.433132 B\n0.046755 0.046755 0.954333 B\n0.426162 0.426162 0.306691 B\n0.373905 0.373905 0.626672 H\n0.963945 0.196609 0.036499 O\n0.958744 0.958744 0.810999 O\n0.196609 0.963945 0.036499 O\n0.482850 0.482850 0.506408 O\n0.575612 0.575612 0.114123 O\n0.913308 0.586120 0.397136 O\n0.586120 0.913308 0.397136 O\n0.438664 0.672105 0.814651 O\n0.205204 0.436428 0.329260 O\n0.672725 0.186421 0.560783 O\n0.672105 0.438664 0.814651 O\n0.186421 0.672725 0.560783 O\n0.436428 0.205204 0.329260 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Sr",
"Be",
"B",
"H",
"O"
],
"chemical_system": "B-Be-H-O-Sr",
"density": 3.3189480696501876,
"density_atomic": 0.08818850909922153,
"volume": 272.14429912855684,
"volume_molar": 6.828713651598811,
"formula_full": "Sr3 Be2 B5 H1 O13",
"formula_reduced": "Sr3Be2B5HO13",
"formula_anonymous": "AB2C3D5E13",
"energy": -185.51323117,
"energy_per_atom": -7.7297179654166674,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.58223117,
"band_gap": 3.6266,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.545000Z",
"spacegroup": 8
},
{
"id": "mp-1047059",
"created_at": "2022-09-04T14:44:06.317657Z",
"structure_string": "Cr2 Ir2 O12\n1.0\n5.130485 0.000000 0.000000\n0.000000 4.949564 0.000000\n0.000000 4.938845 7.144670\nCr Ir O\n2 2 12\ndirect\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.477883 0.646374 0.245251 O\n0.201672 0.870563 0.945933 O\n0.190700 0.251936 0.554461 O\n0.690700 0.748064 0.945539 O\n0.701672 0.129437 0.554067 O\n0.977883 0.353626 0.254749 O\n0.022117 0.646374 0.745251 O\n0.298328 0.870563 0.445933 O\n0.309300 0.251936 0.054461 O\n0.798328 0.129437 0.054067 O\n0.809300 0.748064 0.445539 O\n0.522117 0.353626 0.754749 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cr",
"Ir",
"O"
],
"chemical_system": "Cr-Ir-O",
"density": 6.227560983759745,
"density_atomic": 0.0881885987278911,
"volume": 181.42934836019495,
"volume_molar": 6.828706711376057,
"formula_full": "Cr2 Ir2 O12",
"formula_reduced": "CrIrO6",
"formula_anonymous": "ABC6",
"energy": -114.30261048,
"energy_per_atom": -7.143913155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.06061048,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0642748,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.852000Z",
"spacegroup": 14
},
{
"id": "mp-1301334",
"created_at": "2022-09-04T14:39:43.140722Z",
"structure_string": "Co4 O2 F6\n1.0\n4.719755 -0.124493 -0.007672\n-0.123845 4.719494 -0.007798\n-0.010087 -0.010252 6.112992\nCo O F\n4 2 6\ndirect\n0.962785 0.962781 0.999821 Co\n0.037005 0.037009 0.500220 Co\n0.500023 0.500023 0.249977 Co\n0.499918 0.499917 0.749906 Co\n0.324573 0.324563 0.511253 O\n0.675667 0.675672 0.988793 O\n0.282437 0.282478 0.998392 F\n0.717524 0.717487 0.501616 F\n0.197808 0.802188 0.249903 F\n0.197692 0.802354 0.750086 F\n0.802224 0.197846 0.249945 F\n0.802345 0.197682 0.750088 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 4.65833487188607,
"density_atomic": 0.0881892530402813,
"volume": 136.07100169585158,
"volume_molar": 6.828656046388475,
"formula_full": "Co4 O2 F6",
"formula_reduced": "Co2OF3",
"formula_anonymous": "AB2C3",
"energy": -73.39283517,
"energy_per_atom": -6.1160695975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.69483516999999,
"band_gap": 0.4216999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0008217,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.212000Z",
"spacegroup": 12
},
{
"id": "mp-1215729",
"created_at": "2022-09-04T14:43:10.020473Z",
"structure_string": "Zn1 Ni9 Ge2\n1.0\n-1.824117 1.824117 10.223505\n1.824117 -1.824117 10.223505\n1.824117 1.824117 -10.223505\nZn Ni Ge\n1 9 2\ndirect\n0.500000 0.500000 0.000000 Zn\n0.584102 0.084102 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.915898 0.415898 0.500000 Ni\n0.084102 0.584102 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.415898 0.915898 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.665833 0.665833 0.000000 Ni\n0.334167 0.334167 0.000000 Ni\n0.167393 0.167393 0.000000 Ge\n0.832607 0.832607 0.000000 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zn",
"Ni",
"Ge"
],
"chemical_system": "Ge-Ni-Zn",
"density": 9.017517102235812,
"density_atomic": 0.08818933329638647,
"volume": 136.07087786535854,
"volume_molar": 6.828649832016312,
"formula_full": "Zn1 Ni9 Ge2",
"formula_reduced": "ZnNi9Ge2",
"formula_anonymous": "AB2C9",
"energy": -64.94211709,
"energy_per_atom": -5.411843090833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.94211709,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0265023,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.027000Z",
"spacegroup": 139
},
{
"id": "mp-772654",
"created_at": "2022-09-04T14:41:22.447920Z",
"structure_string": "Li8 Co4 P6 O24\n1.0\n9.108764 -0.002557 0.116116\n3.926522 -7.560091 -0.037289\n3.836326 -2.824129 -6.900473\nLi Co P O\n8 4 6 24\ndirect\n0.145242 0.664319 0.273988 Li\n0.138594 0.270560 0.919226 Li\n0.102672 0.928873 0.690918 Li\n0.583538 0.212998 0.465790 Li\n0.416462 0.787002 0.534210 Li\n0.897328 0.071127 0.309082 Li\n0.861406 0.729440 0.080774 Li\n0.854758 0.335681 0.726012 Li\n0.040167 0.647892 0.660603 Co\n0.559353 0.144774 0.141745 Co\n0.440647 0.855226 0.858255 Co\n0.959833 0.352108 0.339397 Co\n0.239238 0.244779 0.553137 P\n0.253258 0.952508 0.255768 P\n0.251967 0.544548 0.953947 P\n0.748033 0.455452 0.046053 P\n0.746742 0.047492 0.744232 P\n0.760762 0.755221 0.446863 P\n0.106452 0.148584 0.202585 O\n0.103771 0.556011 0.142432 O\n0.089888 0.204694 0.547547 O\n0.192612 0.458586 0.512047 O\n0.257682 0.118893 0.761868 O\n0.410729 0.184757 0.410659 O\n0.271841 0.849194 0.138454 O\n0.200130 0.830141 0.478288 O\n0.199306 0.493004 0.838579 O\n0.577779 0.598733 0.000497 O\n0.716871 0.254432 0.174829 O\n0.576304 0.024324 0.779938 O\n0.423696 0.975676 0.220062 O\n0.283129 0.745568 0.825171 O\n0.422221 0.401267 0.999503 O\n0.800694 0.506996 0.161421 O\n0.799870 0.169859 0.521712 O\n0.728159 0.150806 0.861546 O\n0.589271 0.815243 0.589341 O\n0.742318 0.881107 0.238132 O\n0.807388 0.541414 0.487953 O\n0.910112 0.795306 0.452453 O\n0.896229 0.443989 0.857568 O\n0.893548 0.851416 0.797415 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.0024198499587036,
"density_atomic": 0.08819086421856073,
"volume": 476.23980524686414,
"volume_molar": 6.8285312921704815,
"formula_full": "Li8 Co4 P6 O24",
"formula_reduced": "Li4Co2(PO4)3",
"formula_anonymous": "A2B3C4D12",
"energy": -295.74968149,
"energy_per_atom": -7.041659083095238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.70968149,
"band_gap": 0.4115999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.387000Z",
"spacegroup": 2
},
{
"id": "mp-1360021",
"created_at": "2022-09-04T14:48:04.348640Z",
"structure_string": "Li8 Co4 P6 O24\n1.0\n8.339110 0.000000 0.000000\n-4.033791 7.351065 0.000000\n-0.195538 -4.752905 7.768831\nLi Co P O\n8 4 6 24\ndirect\n0.190439 0.916451 0.145242 Li\n0.590846 0.671621 0.138594 Li\n0.968454 0.277536 0.102672 Li\n0.203465 0.737674 0.583538 Li\n0.796535 0.262326 0.416462 Li\n0.031546 0.722464 0.897328 Li\n0.409154 0.328379 0.861406 Li\n0.809561 0.083549 0.854758 Li\n0.311941 0.651338 0.040167 Co\n0.295872 0.154128 0.559353 Co\n0.704128 0.845872 0.440647 Co\n0.688059 0.348662 0.959833 Co\n0.515983 0.962846 0.239238 P\n0.794234 0.538466 0.253258 P\n0.203485 0.249538 0.251967 P\n0.796515 0.750462 0.748033 P\n0.205766 0.461534 0.746742 P\n0.484017 0.037154 0.760762 P\n0.744963 0.542378 0.106452 O\n0.340218 0.197787 0.103771 O\n0.705419 0.157871 0.089888 O\n0.348802 0.836755 0.192612 O\n0.623425 0.861557 0.257682 O\n0.404514 0.993855 0.410729 O\n0.878966 0.740511 0.271841 O\n0.969729 0.491441 0.200130 O\n0.307690 0.469111 0.199306 O\n0.823488 0.822991 0.577779 O\n0.028697 0.853868 0.716871 O\n0.399371 0.619434 0.576304 O\n0.600629 0.380566 0.423696 O\n0.971303 0.146132 0.283129 O\n0.176512 0.177009 0.422221 O\n0.692310 0.530889 0.800694 O\n0.030271 0.508559 0.799870 O\n0.121034 0.259489 0.728159 O\n0.595486 0.006145 0.589271 O\n0.376575 0.138443 0.742318 O\n0.651198 0.163245 0.807388 O\n0.294581 0.842129 0.910112 O\n0.659782 0.802213 0.896229 O\n0.255037 0.457622 0.893548 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.0024202119320047,
"density_atomic": 0.08819087485089724,
"volume": 476.2397478311521,
"volume_molar": 6.8285304689192925,
"formula_full": "Li8 Co4 P6 O24",
"formula_reduced": "Li4Co2(PO4)3",
"formula_anonymous": "A2B3C4D12",
"energy": -167.55764084999998,
"energy_per_atom": -3.989467639285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.14164085,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.071177,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.174000Z",
"spacegroup": 2
},
{
"id": "mp-849301",
"created_at": "2022-09-04T14:45:23.746790Z",
"structure_string": "Li3 Mn6 B6 O18\n1.0\n5.309482 0.000000 0.000000\n-0.040127 5.804588 0.000000\n-2.649421 -0.582287 12.141205\nLi Mn B O\n3 6 6 18\ndirect\n0.427308 0.139780 0.174440 Li\n0.905466 0.186674 0.485202 Li\n0.577547 0.849893 0.819752 Li\n0.051360 0.035207 0.716607 Mn\n0.276372 0.317053 0.945368 Mn\n0.378761 0.367155 0.380371 Mn\n0.614831 0.642127 0.609873 Mn\n0.731961 0.683278 0.056723 Mn\n0.967575 0.951242 0.286638 Mn\n0.474753 0.145133 0.605376 B\n0.859096 0.185823 0.066501 B\n0.813944 0.461508 0.276249 B\n0.184596 0.537088 0.726940 B\n0.145887 0.810455 0.936433 B\n0.522523 0.863918 0.390645 B\n0.360404 0.025627 0.327693 O\n0.743956 0.012479 0.119848 O\n0.211415 0.133576 0.593643 O\n0.115522 0.193322 0.071884 O\n0.581975 0.289019 0.537328 O\n0.981322 0.325600 0.347983 O\n0.687046 0.350466 0.016299 O\n0.080168 0.354699 0.775694 O\n0.551202 0.431505 0.260688 O\n0.441441 0.564261 0.736196 O\n0.911307 0.617598 0.213568 O\n0.324874 0.667886 0.996021 O\n0.009055 0.700097 0.676708 O\n0.406708 0.688881 0.438612 O\n0.884844 0.793418 0.932192 O\n0.781109 0.888442 0.408881 O\n0.243579 0.969315 0.871582 O\n0.639840 0.007745 0.676303 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1211049005884814,
"density_atomic": 0.08819187892166647,
"volume": 374.1841131348518,
"volume_molar": 6.828452725617705,
"formula_full": "Li3 Mn6 B6 O18",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -269.87473711,
"energy_per_atom": -8.178022336666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.50073711,
"band_gap": 0.3031000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.0001512,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.757000Z",
"spacegroup": 1
},
{
"id": "mp-762439",
"created_at": "2022-09-04T14:46:01.259066Z",
"structure_string": "Li14 Cu9 P16 O56\n1.0\n9.488725 0.000000 0.000000\n2.957235 10.668156 0.000000\n4.661174 4.324372 10.641248\nLi Cu P O\n14 9 16 56\ndirect\n0.929730 0.873965 0.586261 Li\n0.643261 0.971282 0.411079 Li\n0.039116 0.627201 0.918303 Li\n0.425496 0.882459 0.079253 Li\n0.529595 0.631783 0.428966 Li\n0.346754 0.485625 0.826372 Li\n0.851224 0.493215 0.320163 Li\n0.148776 0.506785 0.679837 Li\n0.653246 0.514375 0.173628 Li\n0.470405 0.368217 0.571034 Li\n0.574504 0.117541 0.920747 Li\n0.960884 0.372799 0.081697 Li\n0.356739 0.028718 0.588921 Li\n0.070270 0.126035 0.413739 Li\n0.700913 0.784785 0.916641 Cu\n0.569164 0.743778 0.701150 Cu\n0.198183 0.782199 0.418086 Cu\n0.000000 0.000000 0.000000 Cu\n0.923749 0.270751 0.794237 Cu\n0.076251 0.729249 0.205763 Cu\n0.801817 0.217801 0.581914 Cu\n0.430836 0.256222 0.298850 Cu\n0.299087 0.215215 0.083359 Cu\n0.980426 0.940959 0.775699 P\n0.372543 0.690241 0.993147 P\n0.475312 0.942149 0.276708 P\n0.805845 0.541479 0.869320 P\n0.240447 0.786774 0.657544 P\n0.870001 0.691908 0.491375 P\n0.742746 0.798546 0.151685 P\n0.688065 0.460015 0.630051 P\n0.311935 0.539985 0.369949 P\n0.257254 0.201454 0.848315 P\n0.129999 0.308092 0.508625 P\n0.759553 0.213226 0.342456 P\n0.194155 0.458521 0.130680 P\n0.524688 0.057851 0.723292 P\n0.627457 0.309759 0.006853 P\n0.019574 0.059041 0.224301 P\n0.582355 0.989989 0.837772 O\n0.919249 0.803536 0.861010 O\n0.536857 0.971253 0.652835 O\n0.165627 0.897266 0.727599 O\n0.744990 0.691089 0.793975 O\n0.840300 0.534967 0.983925 O\n0.726001 0.789718 0.526923 O\n0.001425 0.709055 0.525395 O\n0.404788 0.703949 0.858959 O\n0.409409 0.807294 0.606219 O\n0.660973 0.895125 0.232171 O\n0.077608 0.988231 0.338586 O\n0.161880 0.846223 0.553491 O\n0.906764 0.700327 0.358278 O\n0.414075 0.803616 0.361307 O\n0.913237 0.822418 0.100544 O\n0.938855 0.475704 0.790079 O\n0.657238 0.465784 0.919504 O\n0.199824 0.645132 0.748983 O\n0.039660 0.967356 0.154857 O\n0.664798 0.858610 0.046948 O\n0.832623 0.540301 0.583170 O\n0.552258 0.520051 0.711004 O\n0.716633 0.651898 0.235201 O\n0.494791 0.289234 0.976073 O\n0.773578 0.220635 0.961689 O\n0.245000 0.688142 0.297937 O\n0.340566 0.531298 0.487969 O\n0.659434 0.468702 0.512031 O\n0.755000 0.311858 0.702063 O\n0.226422 0.779365 0.038311 O\n0.505209 0.710766 0.023927 O\n0.283367 0.348102 0.764799 O\n0.447742 0.479949 0.288996 O\n0.167377 0.459699 0.416830 O\n0.335202 0.141390 0.953052 O\n0.960340 0.032644 0.845143 O\n0.800176 0.354868 0.251017 O\n0.342762 0.534216 0.080496 O\n0.061145 0.524296 0.209921 O\n0.086763 0.177582 0.899456 O\n0.585925 0.196384 0.638693 O\n0.093236 0.299673 0.641722 O\n0.838120 0.153777 0.446509 O\n0.922392 0.011769 0.661414 O\n0.339027 0.104875 0.767829 O\n0.590591 0.192706 0.393781 O\n0.595212 0.296051 0.141041 O\n0.998575 0.290945 0.474605 O\n0.273999 0.210282 0.473077 O\n0.159700 0.465033 0.016075 O\n0.255010 0.308911 0.206025 O\n0.834373 0.102734 0.272401 O\n0.463143 0.028747 0.347165 O\n0.080751 0.196464 0.138990 O\n0.417645 0.010011 0.162228 O\n",
"nsites": 95,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.1765836836357355,
"density_atomic": 0.0881929404255839,
"volume": 1077.1837240210832,
"volume_molar": 6.828370537301007,
"formula_full": "Li14 Cu9 P16 O56",
"formula_reduced": "Li14Cu9(P2O7)8",
"formula_anonymous": "A9B14C16D56",
"energy": -649.40709325,
"energy_per_atom": -6.835864139473684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -610.93509325,
"band_gap": 0.3940999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9519979,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.339000Z",
"spacegroup": 2
},
{
"id": "mp-760977",
"created_at": "2022-09-04T14:43:33.836996Z",
"structure_string": "Ni6 O2 F10\n1.0\n4.688877 0.032080 0.000061\n0.032053 4.688958 -0.000072\n0.000087 -0.000108 9.283475\nNi O F\n6 2 10\ndirect\n0.007943 0.992060 0.663132 Ni\n0.000906 0.999089 0.333339 Ni\n0.007867 0.992142 0.003564 Ni\n0.488481 0.511520 0.166433 Ni\n0.507149 0.492859 0.833314 Ni\n0.488588 0.511405 0.500230 Ni\n0.195366 0.804638 0.165483 O\n0.195458 0.804558 0.501194 O\n0.202435 0.797582 0.833370 F\n0.304941 0.301488 0.000057 F\n0.300543 0.305301 0.333314 F\n0.305006 0.301362 0.666615 F\n0.698530 0.695059 0.000055 F\n0.694694 0.699442 0.333314 F\n0.698663 0.694969 0.666613 F\n0.812303 0.187680 0.833320 F\n0.795531 0.204464 0.166959 F\n0.795594 0.204381 0.499693 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ni",
"O",
"F"
],
"chemical_system": "F-Ni-O",
"density": 4.671258531634089,
"density_atomic": 0.08819359825603787,
"volume": 204.0964464080894,
"volume_molar": 6.828319604918393,
"formula_full": "Ni6 O2 F10",
"formula_reduced": "Ni3OF5",
"formula_anonymous": "AB3C5",
"energy": -99.61886331,
"energy_per_atom": -5.534381294999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.37886330999999,
"band_gap": 0.3341,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.998933,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.471000Z",
"spacegroup": 38
}
]
}