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=-formation_energy_per_atom&page=81",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=79",
"results": [
{
"id": "mp-1061023",
"created_at": "2022-09-04T14:41:17.673174Z",
"structure_string": "Rb1 B1\n1.0\n0.000000 3.336053 3.336053\n3.336053 0.000000 3.336053\n3.336053 3.336053 0.000000\nRb B\n1 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 B\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Rb",
"B"
],
"chemical_system": "B-Rb",
"density": 2.153034284287094,
"density_atomic": 0.02693401979576702,
"volume": 74.25553315715325,
"volume_molar": 22.358863644061202,
"formula_full": "Rb1 B1",
"formula_reduced": "RbB",
"formula_anonymous": "AB",
"energy": -3.315297,
"energy_per_atom": -1.6576485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.315297,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0498556,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.226000Z",
"spacegroup": 225
},
{
"id": "mp-1218375",
"created_at": "2022-09-04T14:41:17.731520Z",
"structure_string": "Sr2 Zn5 Si3\n1.0\n4.271230 0.000000 0.000000\n0.000000 4.271230 0.000000\n0.000000 0.000000 10.691255\nSr Zn Si\n2 5 3\ndirect\n0.000000 0.000000 0.995559 Sr\n0.500000 0.500000 0.502669 Sr\n0.000000 0.500000 0.253514 Zn\n0.500000 0.000000 0.748412 Zn\n0.500000 0.000000 0.253514 Zn\n0.000000 0.500000 0.748412 Zn\n0.500000 0.500000 0.113663 Zn\n0.000000 0.000000 0.614069 Si\n0.000000 0.000000 0.388441 Si\n0.500000 0.500000 0.881748 Si\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sr",
"Zn",
"Si"
],
"chemical_system": "Si-Sr-Zn",
"density": 4.993594101784327,
"density_atomic": 0.05127024531025216,
"volume": 195.04490254507067,
"volume_molar": 11.74587857646898,
"formula_full": "Sr2 Zn5 Si3",
"formula_reduced": "Sr2Zn5Si3",
"formula_anonymous": "A2B3C5",
"energy": -28.91668876,
"energy_per_atom": -2.8916688759999998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.12968876,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001765,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.620000Z",
"spacegroup": 99
},
{
"id": "mp-759430",
"created_at": "2022-09-04T14:41:17.678458Z",
"structure_string": "Li2 Cr2 P8 O24\n1.0\n8.684682 0.000000 0.000000\n0.000000 6.869359 0.000000\n0.000000 0.781382 7.257099\nLi Cr P O\n2 2 8 24\ndirect\n0.297762 0.673373 0.693517 Li\n0.797762 0.326627 0.306483 Li\n0.931131 0.758283 0.240391 Cr\n0.431131 0.241717 0.759609 Cr\n0.366919 0.019294 0.410728 P\n0.583168 0.920541 0.088932 P\n0.729666 0.591281 0.602111 P\n0.394711 0.562347 0.057368 P\n0.894711 0.437653 0.942632 P\n0.229666 0.408719 0.397889 P\n0.083168 0.079459 0.911068 P\n0.866919 0.980706 0.589272 P\n0.958417 0.997673 0.777613 O\n0.560205 0.030673 0.902127 O\n0.975596 0.889762 0.460984 O\n0.741525 0.922975 0.173256 O\n0.735569 0.815408 0.649512 O\n0.292934 0.830344 0.472582 O\n0.548162 0.691357 0.079083 O\n0.273747 0.678810 0.953003 O\n0.778023 0.584665 0.401660 O\n0.864801 0.489582 0.725323 O\n0.937890 0.629137 0.011632 O\n0.576484 0.504590 0.657319 O\n0.076484 0.495410 0.342681 O\n0.437890 0.370863 0.988368 O\n0.364801 0.510418 0.274677 O\n0.278023 0.415335 0.598340 O\n0.773747 0.321190 0.046997 O\n0.048162 0.308643 0.920917 O\n0.792934 0.169656 0.527418 O\n0.235569 0.184592 0.350488 O\n0.241525 0.077025 0.826744 O\n0.475596 0.110238 0.539016 O\n0.060205 0.969327 0.097873 O\n0.458417 0.002327 0.222387 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.8752419773551763,
"density_atomic": 0.08315135267575413,
"volume": 432.94545237743483,
"volume_molar": 7.242384598941081,
"formula_full": "Li2 Cr2 P8 O24",
"formula_reduced": "LiCr(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -277.40521053,
"energy_per_atom": -7.7057002924999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.91921053,
"band_gap": 2.2123,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0038585,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.912000Z",
"spacegroup": 4
},
{
"id": "mp-1516435",
"created_at": "2022-09-04T14:41:17.683407Z",
"structure_string": "La1 Eu2 Sb1 O6\n1.0\n-0.000000 -4.311812 -4.311812\n4.311812 0.000000 -4.311812\n4.311812 -4.311812 -0.000000\nLa Eu Sb O\n1 2 1 6\ndirect\n0.000000 0.000000 -0.000000 La\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Sb\n0.731362 0.268638 0.268638 O\n0.268638 0.731362 0.731362 O\n0.731362 0.268638 0.731362 O\n0.268638 0.731362 0.268638 O\n0.731362 0.731362 0.268638 O\n0.268638 0.268638 0.731362 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"La",
"Eu",
"Sb",
"O"
],
"chemical_system": "Eu-La-O-Sb",
"density": 6.841818686338883,
"density_atomic": 0.06237212689587521,
"volume": 160.32802627837467,
"volume_molar": 9.65517942021351,
"formula_full": "La1 Eu2 Sb1 O6",
"formula_reduced": "LaEu2SbO6",
"formula_anonymous": "ABC2D6",
"energy": -88.12652453,
"energy_per_atom": -8.812652453,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.00452453,
"band_gap": 0.4279000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.238000Z",
"spacegroup": 225
},
{
"id": "mp-1215383",
"created_at": "2022-09-04T14:41:17.687604Z",
"structure_string": "Zr16 Zn4 Ag4\n1.0\n-6.333128 0.000000 -6.333128\n6.333128 -6.333128 0.000000\n0.000000 -6.333128 6.333128\nZr Zn Ag\n16 4 4\ndirect\n0.504961 0.514882 0.995039 Zr\n0.504961 0.995039 0.995039 Zr\n0.504961 0.995039 0.514882 Zr\n0.985118 0.995039 0.995039 Zr\n0.061355 0.811355 0.438645 Zr\n0.688645 0.438645 0.811355 Zr\n0.061355 0.811355 0.811355 Zr\n0.688645 0.438645 0.438645 Zr\n0.061355 0.438645 0.811355 Zr\n0.688645 0.811355 0.438645 Zr\n0.936764 0.186764 0.563236 Zr\n0.313236 0.563236 0.186764 Zr\n0.936764 0.186764 0.186764 Zr\n0.313236 0.563236 0.563236 Zr\n0.936764 0.563236 0.186764 Zr\n0.313236 0.186764 0.563236 Zr\n0.718419 0.155258 0.781581 Zn\n0.718419 0.781581 0.781581 Zn\n0.718419 0.781581 0.155258 Zn\n0.344742 0.781581 0.781581 Zn\n0.291264 0.873792 0.208736 Ag\n0.291264 0.208736 0.208736 Ag\n0.291264 0.208736 0.873792 Ag\n0.626208 0.208736 0.208736 Ag\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Zr",
"Zn",
"Ag"
],
"chemical_system": "Ag-Zn-Zr",
"density": 7.036332648343078,
"density_atomic": 0.04724180132769422,
"volume": 508.02465878731545,
"volume_molar": 12.747483353200769,
"formula_full": "Zr16 Zn4 Ag4",
"formula_reduced": "Zr4ZnAg",
"formula_anonymous": "ABC4",
"energy": -154.16279654,
"energy_per_atom": -6.423449855833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.16279654,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.0388342,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.574000Z",
"spacegroup": 216
},
{
"id": "mp-1246975",
"created_at": "2022-09-04T14:41:17.693717Z",
"structure_string": "Cd4 Si4 N8\n1.0\n5.433290 0.000000 0.000000\n0.000000 6.766029 0.000000\n0.000000 0.000000 5.302698\nCd Si N\n4 4 8\ndirect\n0.576769 0.875859 0.990851 Cd\n0.423231 0.124141 0.490851 Cd\n0.923231 0.375859 0.490851 Cd\n0.076769 0.624141 0.990851 Cd\n0.562389 0.375208 0.993611 Si\n0.437611 0.624792 0.493611 Si\n0.937611 0.875208 0.493611 Si\n0.062389 0.124792 0.993611 Si\n0.625409 0.829919 0.417905 N\n0.374591 0.170081 0.917905 N\n0.874591 0.329919 0.917905 N\n0.125409 0.670081 0.417905 N\n0.537215 0.420317 0.319634 N\n0.462785 0.579683 0.819634 N\n0.962785 0.920317 0.819634 N\n0.037215 0.079683 0.319634 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cd",
"Si",
"N"
],
"chemical_system": "Cd-N-Si",
"density": 5.741704995042033,
"density_atomic": 0.08207792110608914,
"volume": 194.93671116888223,
"volume_molar": 7.337101962190455,
"formula_full": "Cd4 Si4 N8",
"formula_reduced": "CdSiN2",
"formula_anonymous": "ABC2",
"energy": -103.68765392,
"energy_per_atom": -6.48047837,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.79965392,
"band_gap": 1.6216,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015581,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.748000Z",
"spacegroup": 33
},
{
"id": "mp-1214300",
"created_at": "2022-09-04T14:41:17.696102Z",
"structure_string": "C36 F24\n1.0\n0.000000 6.810652 10.227818\n5.510421 0.000000 10.227818\n5.510421 6.810652 0.000000\nC F\n36 24\ndirect\n0.835341 0.219878 0.230088 C\n0.714693 0.230088 0.219878 C\n0.030122 0.414659 0.535307 C\n0.019912 0.535307 0.414659 C\n0.254978 0.271543 0.025495 C\n0.447984 0.025495 0.271543 C\n0.978457 0.995022 0.802016 C\n0.224505 0.802016 0.995022 C\n0.140382 0.999431 0.218707 C\n0.641480 0.218707 0.999431 C\n0.250569 0.109618 0.608520 C\n0.031293 0.608520 0.109618 C\n0.606831 0.454289 0.438348 C\n0.500533 0.438348 0.454289 C\n0.795711 0.643169 0.749467 C\n0.811652 0.749467 0.643169 C\n0.304693 0.840372 0.166392 C\n0.688543 0.166392 0.840372 C\n0.409628 0.945307 0.561457 C\n0.083608 0.561457 0.945307 C\n0.062245 0.966877 0.035415 C\n0.935462 0.035415 0.966877 C\n0.283123 0.187755 0.314538 C\n0.214585 0.314538 0.187755 C\n0.015146 0.068554 0.155092 C\n0.761208 0.155092 0.068554 C\n0.181446 0.234854 0.488792 C\n0.094908 0.488792 0.234854 C\n0.195743 0.392186 0.902417 C\n0.509654 0.902417 0.392186 C\n0.857814 0.054257 0.740346 C\n0.347583 0.740346 0.054257 C\n0.772102 0.346194 0.326929 C\n0.554775 0.326929 0.346194 C\n0.903806 0.477898 0.695225 C\n0.923071 0.695225 0.477898 C\n0.551582 0.569431 0.534674 F\n0.344313 0.534674 0.569431 F\n0.680569 0.698418 0.905687 F\n0.715326 0.905687 0.698418 F\n0.419593 0.779481 0.231913 F\n0.569014 0.231913 0.779481 F\n0.470519 0.830407 0.680986 F\n0.018087 0.680986 0.830407 F\n0.866211 0.372740 0.313735 F\n0.447315 0.313735 0.372740 F\n0.877260 0.383789 0.802685 F\n0.936265 0.802685 0.383789 F\n0.666409 0.746360 0.346934 F\n0.240297 0.346934 0.746360 F\n0.503640 0.583591 0.009703 F\n0.903066 0.009703 0.583591 F\n0.107115 0.075149 0.344652 F\n0.473085 0.344652 0.075149 F\n0.174851 0.142885 0.776915 F\n0.905348 0.776915 0.142885 F\n0.346351 0.112433 0.983093 F\n0.558123 0.983093 0.112433 F\n0.137567 0.903649 0.691877 F\n0.266907 0.691877 0.903649 F\n",
"nsites": 60,
"nelements": 2,
"elements": [
"C",
"F"
],
"chemical_system": "C-F",
"density": 1.9215213745667437,
"density_atomic": 0.07815644427099451,
"volume": 767.6910146009195,
"volume_molar": 7.705238916856588,
"formula_full": "C36 F24",
"formula_reduced": "C3F2",
"formula_anonymous": "A2B3",
"energy": -426.38843286,
"energy_per_atom": -7.106473881,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -415.30043286,
"band_gap": 2.9499,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000628,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.615000Z",
"spacegroup": 43
},
{
"id": "mp-727071",
"created_at": "2022-09-04T14:41:17.699835Z",
"structure_string": "Re12 Te16 C12 N12\n1.0\n11.058093 0.000000 0.000000\n0.000000 10.985542 0.000000\n0.000000 1.004558 19.092590\nRe Te C N\n12 16 12 12\ndirect\n0.428254 0.599471 0.926019 Re\n0.071746 0.099471 0.426019 Re\n0.571746 0.400529 0.073981 Re\n0.928254 0.900529 0.573981 Re\n0.626479 0.618410 0.008558 Re\n0.873521 0.118410 0.508558 Re\n0.373521 0.381590 0.991442 Re\n0.126479 0.881590 0.491442 Re\n0.404697 0.581970 0.067312 Re\n0.095303 0.081970 0.567312 Re\n0.595303 0.418030 0.932688 Re\n0.904697 0.918030 0.432688 Re\n0.205285 0.562657 0.985309 Te\n0.294715 0.062657 0.485309 Te\n0.794715 0.437343 0.014691 Te\n0.705285 0.937343 0.514691 Te\n0.649667 0.637169 0.866463 Te\n0.850333 0.137169 0.366463 Te\n0.350333 0.362831 0.133537 Te\n0.149667 0.862831 0.633537 Te\n0.397629 0.399767 0.849350 Te\n0.102371 0.899767 0.349350 Te\n0.602371 0.600233 0.150650 Te\n0.897629 0.100233 0.650650 Te\n0.460266 0.800988 0.000894 Te\n0.039734 0.300988 0.500894 Te\n0.539734 0.199012 0.999106 Te\n0.960266 0.699012 0.499106 Te\n0.348601 0.709365 0.846512 C\n0.151399 0.209365 0.346512 C\n0.651399 0.290635 0.153488 C\n0.848601 0.790635 0.653488 C\n0.764908 0.744435 0.017634 C\n0.735092 0.244435 0.517634 C\n0.235092 0.255565 0.982366 C\n0.264908 0.755565 0.482366 C\n0.304664 0.675762 0.139558 C\n0.195336 0.175762 0.639558 C\n0.695336 0.324238 0.860442 C\n0.804664 0.824238 0.360442 C\n0.302012 0.770987 0.801983 N\n0.197988 0.270987 0.301983 N\n0.697988 0.229013 0.198017 N\n0.802012 0.729013 0.698017 N\n0.844570 0.814641 0.022966 N\n0.655430 0.314641 0.522966 N\n0.155430 0.185359 0.977034 N\n0.344570 0.685359 0.477034 N\n0.249697 0.728862 0.181091 N\n0.250303 0.228862 0.681091 N\n0.750303 0.271138 0.818909 N\n0.749697 0.771138 0.318909 N\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Re",
"Te",
"C",
"N"
],
"chemical_system": "C-N-Re-Te",
"density": 3.284986949147186,
"density_atomic": 0.022420059985860462,
"volume": 2319.3515107807275,
"volume_molar": 26.86050244200038,
"formula_full": "Re12 Te16 C12 N12",
"formula_reduced": "Re3Te4(CN)3",
"formula_anonymous": "A3B3C3D4",
"energy": -405.75466505,
"energy_per_atom": -7.802974327884616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -394.67066505,
"band_gap": 0.1779999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9963072,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.779000Z",
"spacegroup": 14
},
{
"id": "mp-10159",
"created_at": "2022-09-04T14:41:17.736489Z",
"structure_string": "K3 Sb1\n1.0\n0.000000 4.281636 4.281636\n4.281636 0.000000 4.281636\n4.281636 4.281636 0.000000\nK Sb\n3 1\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"K",
"Sb"
],
"chemical_system": "K-Sb",
"density": 2.5286430172472443,
"density_atomic": 0.02548007873825875,
"volume": 156.98538615557476,
"volume_molar": 23.634702317295663,
"formula_full": "K3 Sb1",
"formula_reduced": "K3Sb",
"formula_anonymous": "AB3",
"energy": -9.1545713,
"energy_per_atom": -2.288642825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.9625713,
"band_gap": 0.6773,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008602,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.338000Z",
"spacegroup": 225
},
{
"id": "mp-1396042",
"created_at": "2022-09-04T14:41:17.689551Z",
"structure_string": "Li3 V3 O5 F3\n1.0\n-5.881415 0.000000 0.000000\n2.878355 5.231043 0.000000\n-0.022115 -3.363214 -5.001864\nLi V O F\n3 3 5 3\ndirect\n0.011599 0.010088 0.023556 Li\n0.747262 0.245654 0.232719 Li\n0.370734 0.124728 0.624079 Li\n0.357212 0.608293 0.604895 V\n0.363910 0.611669 0.131490 V\n0.876802 0.627934 0.624351 V\n0.154527 0.394691 0.381231 O\n0.606867 0.833101 0.369518 O\n0.609721 0.419481 0.829667 O\n0.153830 0.845133 0.428262 O\n0.142457 0.417235 0.868744 O\n0.627951 0.383312 0.383992 F\n0.123592 0.864143 0.872308 F\n0.603535 0.864540 0.875187 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.352000502018035,
"density_atomic": 0.09097583318371373,
"volume": 153.88702153162853,
"volume_molar": 6.619495034290127,
"formula_full": "Li3 V3 O5 F3",
"formula_reduced": "Li3V3O5F3",
"formula_anonymous": "A3B3C3D5",
"energy": -64.84207215,
"energy_per_atom": -4.631576582142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.92107215,
"band_gap": 0.6659000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0013114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.149000Z",
"spacegroup": 1
},
{
"id": "mp-782065",
"created_at": "2022-09-04T14:41:17.710733Z",
"structure_string": "Li4 Te4 P4 O20\n1.0\n6.815606 0.000000 0.000000\n0.000000 7.365842 0.000000\n0.000000 0.000000 8.761650\nLi Te P O\n4 4 4 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.250000 0.721515 0.137156 Te\n0.750000 0.221515 0.362844 Te\n0.250000 0.778485 0.637156 Te\n0.750000 0.278485 0.862844 Te\n0.750000 0.636683 0.126992 P\n0.250000 0.136683 0.373008 P\n0.750000 0.863317 0.626992 P\n0.250000 0.363317 0.873008 P\n0.250000 0.473065 0.025890 O\n0.750000 0.143312 0.041512 O\n0.568315 0.766135 0.124066 O\n0.931685 0.766135 0.124066 O\n0.250000 0.016251 0.229659 O\n0.750000 0.516251 0.270341 O\n0.068315 0.266135 0.375934 O\n0.431685 0.266135 0.375934 O\n0.250000 0.643312 0.458488 O\n0.750000 0.973065 0.474110 O\n0.250000 0.026935 0.525890 O\n0.750000 0.356688 0.541512 O\n0.568315 0.733865 0.624066 O\n0.931685 0.733865 0.624066 O\n0.250000 0.483749 0.729659 O\n0.750000 0.983749 0.770341 O\n0.068315 0.233865 0.875934 O\n0.431685 0.233865 0.875934 O\n0.250000 0.856688 0.958488 O\n0.750000 0.526935 0.974110 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Te",
"P",
"O"
],
"chemical_system": "Li-O-P-Te",
"density": 3.7073929184764625,
"density_atomic": 0.07275070435251246,
"volume": 439.8582843259424,
"volume_molar": 8.277776570821647,
"formula_full": "Li4 Te4 P4 O20",
"formula_reduced": "LiTePO5",
"formula_anonymous": "ABCD5",
"energy": -211.88210963,
"energy_per_atom": -6.6213159259375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.14210963,
"band_gap": 3.5236,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.866000Z",
"spacegroup": 62
},
{
"id": "mp-1177123",
"created_at": "2022-09-04T14:41:14.940418Z",
"structure_string": "Li5 Ti2 Fe3 O10\n1.0\n5.194251 0.000000 0.000000\n0.884733 5.140348 0.000000\n2.538693 2.185210 7.173270\nLi Ti Fe O\n5 2 3 10\ndirect\n0.491213 0.774869 0.407499 Li\n0.509217 0.601617 0.793893 Li\n0.998833 0.505603 0.496940 Li\n0.501981 0.215807 0.596321 Li\n0.488087 0.403861 0.209999 Li\n0.016392 0.902580 0.690777 Ti\n0.975738 0.110349 0.310828 Ti\n0.495549 0.994552 0.005578 Fe\n0.997471 0.698248 0.107655 Fe\n0.001059 0.307691 0.895591 Fe\n0.233553 0.969414 0.836229 O\n0.778834 0.868960 0.544052 O\n0.770248 0.652414 0.930899 O\n0.238234 0.776988 0.248904 O\n0.230423 0.567987 0.666191 O\n0.756304 0.423438 0.351725 O\n0.764852 0.221919 0.762556 O\n0.224763 0.337420 0.061966 O\n0.218120 0.132595 0.458739 O\n0.769292 0.063610 0.152326 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.9705585009179067,
"density_atomic": 0.10442328807517315,
"volume": 191.52815783393285,
"volume_molar": 5.767047629897202,
"formula_full": "Li5 Ti2 Fe3 O10",
"formula_reduced": "Li5Ti2Fe3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -149.30810225000002,
"energy_per_atom": -7.465405112500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.67010225,
"band_gap": 1.7744000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0127638,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.919000Z",
"spacegroup": 1
}
]
}