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=72",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=70",
"results": [
{
"id": "mp-1212791",
"created_at": "2022-09-04T14:48:12.566632Z",
"structure_string": "P16 N48 O8\n1.0\n8.383103 0.000000 0.000000\n0.000000 13.729937 0.000000\n0.000000 6.364269 15.929173\nP N O\n16 48 8\ndirect\n0.715715 0.974828 0.829082 P\n0.284285 0.025172 0.170918 P\n0.215715 0.525172 0.170918 P\n0.784285 0.474828 0.829082 P\n0.195449 0.477666 0.351124 P\n0.804551 0.522334 0.648876 P\n0.695449 0.022334 0.648876 P\n0.304551 0.977666 0.351124 P\n0.291285 0.911358 0.740557 P\n0.708715 0.088642 0.259443 P\n0.791285 0.588642 0.259443 P\n0.208715 0.411358 0.740557 P\n0.051081 0.910681 0.876092 P\n0.948919 0.089319 0.123908 P\n0.551081 0.589319 0.123908 P\n0.448919 0.410681 0.876092 P\n0.254086 0.148883 0.612574 N\n0.745914 0.851117 0.387426 N\n0.754086 0.351117 0.387426 N\n0.245914 0.648883 0.612574 N\n0.327960 0.188907 0.390570 N\n0.672040 0.811093 0.609430 N\n0.827960 0.311093 0.609430 N\n0.172040 0.688907 0.390570 N\n0.868679 0.898511 0.865722 N\n0.131321 0.101489 0.134278 N\n0.368679 0.601489 0.134278 N\n0.631321 0.398511 0.865722 N\n0.143679 0.933401 0.789512 N\n0.856321 0.066599 0.210488 N\n0.643679 0.566599 0.210488 N\n0.356321 0.433401 0.789512 N\n0.143549 0.178737 0.575305 N\n0.856451 0.821263 0.424695 N\n0.643549 0.321263 0.424695 N\n0.356451 0.678737 0.575305 N\n0.701137 0.285471 0.620945 N\n0.298863 0.714529 0.379055 N\n0.201137 0.214529 0.379055 N\n0.798863 0.785471 0.620945 N\n0.218092 0.422289 0.444132 N\n0.781908 0.577711 0.555868 N\n0.718092 0.077711 0.555868 N\n0.281908 0.922289 0.444132 N\n0.154903 0.164058 0.854222 N\n0.845097 0.835942 0.145778 N\n0.654903 0.335942 0.145778 N\n0.345097 0.664058 0.854222 N\n0.141703 0.895466 0.959415 N\n0.858297 0.104534 0.040585 N\n0.641703 0.604534 0.040585 N\n0.358297 0.395466 0.959415 N\n0.660473 0.952883 0.741692 N\n0.339527 0.047117 0.258308 N\n0.160473 0.547117 0.258308 N\n0.839527 0.452883 0.741692 N\n0.562469 0.914827 0.894340 N\n0.437531 0.085173 0.105660 N\n0.062469 0.585173 0.105660 N\n0.937531 0.414827 0.894340 N\n0.266215 0.175113 0.885511 N\n0.733785 0.824887 0.114489 N\n0.766215 0.324887 0.114489 N\n0.233785 0.675113 0.885511 N\n0.266005 0.891918 0.661891 O\n0.733995 0.108082 0.338109 O\n0.766005 0.608082 0.338109 O\n0.233995 0.391918 0.661891 O\n0.729353 0.087475 0.816934 O\n0.270647 0.912525 0.183066 O\n0.229353 0.412525 0.183066 O\n0.770647 0.587475 0.816934 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"P",
"N",
"O"
],
"chemical_system": "N-O-P",
"density": 1.1736889169674078,
"density_atomic": 0.03927045387869869,
"volume": 1833.4394662816633,
"volume_molar": 15.335042417899238,
"formula_full": "P16 N48 O8",
"formula_reduced": "P2N6O",
"formula_anonymous": "AB2C6",
"energy": -520.7310651399999,
"energy_per_atom": -7.232375904722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -497.90706514,
"band_gap": 0.5706000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.009961,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.574000Z",
"spacegroup": 14
},
{
"id": "mp-542837",
"created_at": "2022-09-04T14:48:12.580348Z",
"structure_string": "Ba8 W8 O32\n1.0\n7.290198 0.000000 0.000000\n0.000000 7.632048 0.000000\n0.000000 6.617904 13.462404\nBa W O\n8 8 32\ndirect\n0.840767 0.997217 0.660009 Ba\n0.340767 0.002783 0.839991 Ba\n0.159233 0.002783 0.339991 Ba\n0.659233 0.997217 0.160009 Ba\n0.564193 0.491070 0.648626 Ba\n0.064193 0.508930 0.851374 Ba\n0.435807 0.508930 0.351374 Ba\n0.935807 0.491070 0.148626 Ba\n0.340392 0.013009 0.577823 W\n0.840392 0.986991 0.922177 W\n0.659608 0.986991 0.422177 W\n0.159608 0.013009 0.077823 W\n0.050602 0.583711 0.579030 W\n0.550602 0.416289 0.920970 W\n0.949398 0.416289 0.420970 W\n0.449398 0.583711 0.079030 W\n0.477309 0.181139 0.608632 O\n0.977309 0.818861 0.891368 O\n0.522691 0.818861 0.391368 O\n0.022691 0.181139 0.108632 O\n0.912950 0.621292 0.672211 O\n0.412950 0.378708 0.827789 O\n0.087050 0.378708 0.327789 O\n0.587050 0.621292 0.172211 O\n0.865284 0.417981 0.555080 O\n0.365284 0.582019 0.944920 O\n0.134716 0.582019 0.444920 O\n0.634716 0.417981 0.055080 O\n0.249135 0.864507 0.704494 O\n0.749135 0.135493 0.795506 O\n0.750865 0.135493 0.295506 O\n0.250865 0.864507 0.204494 O\n0.223813 0.790028 0.544508 O\n0.723813 0.209972 0.955492 O\n0.776187 0.209972 0.455492 O\n0.276187 0.790028 0.044508 O\n0.191839 0.387551 0.664720 O\n0.691839 0.612449 0.835280 O\n0.808161 0.612449 0.335280 O\n0.308161 0.387551 0.164720 O\n0.130273 0.168322 0.525373 O\n0.630273 0.831678 0.974627 O\n0.869727 0.831678 0.474627 O\n0.369727 0.168322 0.025373 O\n0.572990 0.873098 0.575459 O\n0.072990 0.126902 0.924541 O\n0.427010 0.126902 0.424541 O\n0.927010 0.873098 0.075459 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ba",
"W",
"O"
],
"chemical_system": "Ba-O-W",
"density": 6.830970550048077,
"density_atomic": 0.06408231627831877,
"volume": 749.0365952368053,
"volume_molar": 9.397507939389973,
"formula_full": "Ba8 W8 O32",
"formula_reduced": "BaWO4",
"formula_anonymous": "ABC4",
"energy": -407.86859939,
"energy_per_atom": -8.497262487291666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -350.38059939,
"band_gap": 3.4079000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005351,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.898000Z",
"spacegroup": 14
},
{
"id": "mp-21410",
"created_at": "2022-09-04T14:48:12.873701Z",
"structure_string": "Fe4 S4\n1.0\n3.322012 0.000000 0.000000\n0.000000 5.176552 0.000000\n0.000000 0.000000 5.569058\nFe S\n4 4\ndirect\n0.750000 0.984285 0.203209 Fe\n0.250000 0.015715 0.796791 Fe\n0.750000 0.484285 0.296791 Fe\n0.250000 0.515715 0.703209 Fe\n0.750000 0.784694 0.582249 S\n0.250000 0.215306 0.417751 S\n0.750000 0.284694 0.917751 S\n0.250000 0.715306 0.082249 S\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Fe",
"S"
],
"chemical_system": "Fe-S",
"density": 6.0971074681218616,
"density_atomic": 0.08353461361521078,
"volume": 95.76868382788909,
"volume_molar": 7.209156180143546,
"formula_full": "Fe4 S4",
"formula_reduced": "FeS",
"formula_anonymous": "AB",
"energy": -54.65409562,
"energy_per_atom": -6.8317619525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.64209562,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:43.924000Z",
"spacegroup": 62
},
{
"id": "mp-1517399",
"created_at": "2022-09-04T14:48:12.885404Z",
"structure_string": "K1 Nd1 Zr1 Nb1 O6\n1.0\n-0.000000 -4.120032 -4.120032\n4.120032 0.000000 -4.120032\n4.120032 -4.120032 0.000000\nK Nd Zr Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Nd\n0.500000 0.500000 0.500000 Zr\n0.000000 -0.000000 0.000000 Nb\n0.754391 0.245609 0.245609 O\n0.245609 0.754391 0.754391 O\n0.754391 0.245609 0.754391 O\n0.245609 0.754391 0.245609 O\n0.754391 0.754391 0.245609 O\n0.245609 0.245609 0.754391 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Nd",
"Zr",
"Nb",
"O"
],
"chemical_system": "K-Nb-Nd-O-Zr",
"density": 5.502198142764434,
"density_atomic": 0.07149377624962867,
"volume": 139.87231511011336,
"volume_molar": 8.423307700201777,
"formula_full": "K1 Nd1 Zr1 Nb1 O6",
"formula_reduced": "KNdZrNbO6",
"formula_anonymous": "ABCDE6",
"energy": -85.77885668,
"energy_per_atom": -8.577885668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.65685668,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.95e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.530000Z",
"spacegroup": 216
},
{
"id": "mp-1220631",
"created_at": "2022-09-04T14:48:12.894413Z",
"structure_string": "Nb3 S4\n1.0\n1.655546 -2.867490 0.000000\n1.655546 2.867490 0.000000\n0.000000 0.000000 13.106915\nNb S\n3 4\ndirect\n0.000000 0.000000 0.245292 Nb\n0.000000 0.000000 0.754708 Nb\n0.000000 0.000000 0.500000 Nb\n0.333333 0.666667 0.371326 S\n0.666667 0.333333 0.628674 S\n0.666667 0.333333 0.875374 S\n0.333333 0.666667 0.124626 S\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Nb",
"S"
],
"chemical_system": "Nb-S",
"density": 5.430597360789878,
"density_atomic": 0.05625024223650388,
"volume": 124.44390853586964,
"volume_molar": 10.705981913251035,
"formula_full": "Nb3 S4",
"formula_reduced": "Nb3S4",
"formula_anonymous": "A3B4",
"energy": -56.146943840000006,
"energy_per_atom": -8.020991977142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.13494384,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.015632,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:41.385000Z",
"spacegroup": 164
},
{
"id": "mp-1409107",
"created_at": "2022-09-04T14:48:12.916154Z",
"structure_string": "Zn2 Cr4 O8\n1.0\n1.493141 7.205326 0.000000\n-1.493141 7.205326 0.000000\n0.000000 6.073146 7.273614\nZn Cr O\n2 4 8\ndirect\n0.667845 0.667845 0.315808 Zn\n0.332155 0.332155 0.684192 Zn\n0.364025 0.364025 0.957575 Cr\n0.853863 0.853863 0.313296 Cr\n0.146137 0.146137 0.686704 Cr\n0.635975 0.635975 0.042425 Cr\n0.138315 0.138315 0.902968 O\n0.537301 0.537301 0.750185 O\n0.462699 0.462699 0.249815 O\n0.861685 0.861685 0.097032 O\n0.831017 0.831017 0.837528 O\n0.211506 0.211506 0.420618 O\n0.168983 0.168983 0.162472 O\n0.788494 0.788494 0.579382 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"Cr",
"O"
],
"chemical_system": "Cr-O-Zn",
"density": 4.952711270129654,
"density_atomic": 0.0894526754030717,
"volume": 156.50733683387693,
"volume_molar": 6.732208659902427,
"formula_full": "Zn2 Cr4 O8",
"formula_reduced": "ZnCr2O4",
"formula_anonymous": "AB2C4",
"energy": -109.35411967,
"energy_per_atom": -7.811008547857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.86211967,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:38.150000Z",
"spacegroup": 12
},
{
"id": "mp-772565",
"created_at": "2022-09-04T14:48:12.494654Z",
"structure_string": "Li4 Fe10 B6 O26\n1.0\n3.166696 0.000000 0.000000\n0.000000 9.620858 0.000000\n0.000000 4.598235 15.010811\nLi Fe B O\n4 10 6 26\ndirect\n0.250000 0.512925 0.760946 Li\n0.750000 0.433559 0.951302 Li\n0.250000 0.566441 0.048698 Li\n0.750000 0.487075 0.239054 Li\n0.250000 0.142741 0.000588 Fe\n0.250000 0.665676 0.374599 Fe\n0.750000 0.998807 0.194991 Fe\n0.750000 0.918493 0.437447 Fe\n0.750000 0.793753 0.689007 Fe\n0.250000 0.206247 0.310993 Fe\n0.250000 0.081507 0.562553 Fe\n0.250000 0.001193 0.805009 Fe\n0.750000 0.334324 0.625401 Fe\n0.750000 0.857259 0.999412 Fe\n0.750000 0.261365 0.818332 B\n0.250000 0.631639 0.574654 B\n0.750000 0.702215 0.880084 B\n0.250000 0.297785 0.119916 B\n0.750000 0.368361 0.425346 B\n0.250000 0.738635 0.181668 B\n0.750000 0.261430 0.907421 O\n0.250000 0.484284 0.583813 O\n0.750000 0.384443 0.747760 O\n0.250000 0.870800 0.201157 O\n0.750000 0.803136 0.351227 O\n0.250000 0.735640 0.492041 O\n0.250000 0.676806 0.651873 O\n0.750000 0.022595 0.058938 O\n0.750000 0.630763 0.816565 O\n0.750000 0.638827 0.971563 O\n0.250000 0.146274 0.143055 O\n0.750000 0.094534 0.289533 O\n0.750000 0.949129 0.567707 O\n0.250000 0.050871 0.432293 O\n0.250000 0.905466 0.710467 O\n0.750000 0.853726 0.856945 O\n0.250000 0.361173 0.028437 O\n0.250000 0.369237 0.183435 O\n0.250000 0.977405 0.941062 O\n0.750000 0.323194 0.348127 O\n0.750000 0.264360 0.507959 O\n0.250000 0.196864 0.648773 O\n0.750000 0.129200 0.798843 O\n0.250000 0.615557 0.252240 O\n0.750000 0.515716 0.416187 O\n0.250000 0.738570 0.092579 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.874497575299962,
"density_atomic": 0.1005850640239451,
"volume": 457.32435969866583,
"volume_molar": 5.987112319743994,
"formula_full": "Li4 Fe10 B6 O26",
"formula_reduced": "Li2Fe5B3O13",
"formula_anonymous": "A2B3C5D13",
"energy": -357.49065613999994,
"energy_per_atom": -7.771536003043477,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.06865614,
"band_gap": 1.4087,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 50.0742373,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:36.652000Z",
"spacegroup": 11
},
{
"id": "mp-1174187",
"created_at": "2022-09-04T14:48:12.512906Z",
"structure_string": "Li4 Mn3 Co1 O8\n1.0\n2.882931 0.000000 0.000000\n0.000000 5.382580 0.000000\n0.000000 0.856633 9.861373\nLi Mn Co O\n4 3 1 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.753155 0.751094 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.246845 0.248906 Li\n0.500000 0.234912 0.753677 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.765088 0.246323 Mn\n0.000000 0.000000 0.000000 Co\n0.500000 0.129824 0.113521 O\n0.000000 0.341140 0.871221 O\n0.500000 0.613858 0.614461 O\n0.000000 0.874496 0.361940 O\n0.500000 0.870176 0.886479 O\n0.000000 0.125504 0.638060 O\n0.500000 0.386142 0.385539 O\n0.000000 0.658860 0.128779 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1181885139716,
"density_atomic": 0.10455814150411655,
"volume": 153.02490814997955,
"volume_molar": 5.7596096041578,
"formula_full": "Li4 Mn3 Co1 O8",
"formula_reduced": "Li4Mn3CoO8",
"formula_anonymous": "AB3C4D8",
"energy": -114.09348732,
"energy_per_atom": -7.1308429575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.95548732,
"band_gap": 1.1311,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9987876,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:43.381000Z",
"spacegroup": 10
},
{
"id": "mp-667397",
"created_at": "2022-09-04T14:48:12.523140Z",
"structure_string": "P4 Ru16 C60 O56 F12\n1.0\n10.024298 0.000000 0.000000\n-3.640026 16.204213 0.000000\n-3.131498 -6.315368 15.367241\nP Ru C O F\n4 16 60 56 12\ndirect\n0.219230 0.539844 0.741918 P\n0.780770 0.460156 0.258082 P\n0.196584 0.950844 0.205538 P\n0.803416 0.049156 0.794462 P\n0.180553 0.582230 0.884622 Ru\n0.896958 0.606327 0.362821 Ru\n0.819447 0.417770 0.115378 Ru\n0.393622 0.013010 0.162395 Ru\n0.226429 0.401461 0.810685 Ru\n0.943615 0.955674 0.736446 Ru\n0.056385 0.044326 0.263554 Ru\n0.773571 0.598539 0.189315 Ru\n0.374664 0.126034 0.330805 Ru\n0.399394 0.945101 0.297888 Ru\n0.606378 0.986990 0.837605 Ru\n0.404273 0.476609 0.717091 Ru\n0.600606 0.054899 0.702112 Ru\n0.625336 0.873966 0.669195 Ru\n0.103042 0.393673 0.637179 Ru\n0.595727 0.523391 0.282909 Ru\n0.401376 0.830791 0.230027 C\n0.372476 0.083975 0.426787 C\n0.586367 0.095916 0.906769 C\n0.205423 0.632987 0.701196 C\n0.377297 0.165893 0.230942 C\n0.092630 0.609733 0.392114 C\n0.005011 0.147842 0.329604 C\n0.807220 0.602214 0.082007 C\n0.331456 0.898497 0.377183 C\n0.413633 0.904084 0.093231 C\n0.901539 0.729371 0.421785 C\n0.673201 0.770080 0.608000 C\n0.063002 0.998810 0.357440 C\n0.593415 0.071684 0.180748 C\n0.465908 0.371340 0.670676 C\n0.930530 0.160041 0.877832 C\n0.406585 0.928316 0.819252 C\n0.598624 0.169209 0.769973 C\n0.387863 0.630441 0.935543 C\n0.422639 0.434039 0.208399 C\n0.069470 0.839959 0.122168 C\n0.566993 0.483995 0.372672 C\n0.977386 0.521941 0.825911 C\n0.575978 0.176560 0.376780 C\n0.794577 0.367013 0.298804 C\n0.627524 0.916025 0.573213 C\n0.872452 0.579422 0.460719 C\n0.696030 0.969008 0.938004 C\n0.061617 0.088690 0.169716 C\n0.249953 0.286327 0.765454 C\n0.622703 0.834107 0.769058 C\n0.433007 0.516005 0.627328 C\n0.018211 0.345593 0.747816 C\n0.750047 0.713673 0.234546 C\n0.326799 0.229920 0.392000 C\n0.424022 0.823440 0.623220 C\n0.994989 0.852158 0.670396 C\n0.938383 0.911310 0.830284 C\n0.844559 0.303392 0.105196 C\n0.303970 0.030992 0.061996 C\n0.842183 0.416985 0.002959 C\n0.155441 0.696608 0.894804 C\n0.435372 0.450104 0.860662 C\n0.868911 0.962544 0.201766 C\n0.564628 0.549896 0.139338 C\n0.394534 0.014999 0.653086 C\n0.022614 0.478059 0.174089 C\n0.907370 0.390267 0.607886 C\n0.612137 0.369559 0.064457 C\n0.534092 0.628660 0.329324 C\n0.668544 0.101503 0.622817 C\n0.605466 0.985001 0.346914 C\n0.981789 0.654407 0.252184 C\n0.157817 0.583015 0.997041 C\n0.127548 0.420578 0.539281 C\n0.131089 0.037456 0.798234 C\n0.577361 0.565961 0.791601 C\n0.192780 0.397786 0.917993 C\n0.936998 0.001190 0.642560 C\n0.098461 0.270629 0.578215 C\n0.972754 0.208794 0.366804 O\n0.098965 0.198079 0.542796 O\n0.865420 0.565985 0.523197 O\n0.143191 0.585064 0.063763 O\n0.737712 0.784560 0.260956 O\n0.057104 0.969088 0.410050 O\n0.315358 0.380220 0.166356 O\n0.262288 0.215440 0.739044 O\n0.096994 0.696944 0.260378 O\n0.500549 0.308468 0.641432 O\n0.210774 0.612300 0.413278 O\n0.596255 0.240559 0.808657 O\n0.696947 0.209429 0.408982 O\n0.499451 0.691532 0.358568 O\n0.857138 0.490707 0.791630 O\n0.027246 0.791206 0.633196 O\n0.243898 0.086390 0.834744 O\n0.618371 0.781355 0.801338 O\n0.756102 0.913610 0.165256 O\n0.508370 0.662348 0.968682 O\n0.171436 0.389212 0.980263 O\n0.943080 0.886650 0.886829 O\n0.142862 0.509293 0.208370 O\n0.253550 0.037519 0.997657 O\n0.307893 0.295100 0.432983 O\n0.861811 0.235748 0.100872 O\n0.403745 0.759441 0.191343 O\n0.856809 0.414936 0.936237 O\n0.828564 0.610788 0.019737 O\n0.903006 0.303056 0.739622 O\n0.454220 0.537416 0.092162 O\n0.138189 0.764252 0.899128 O\n0.901035 0.801921 0.457204 O\n0.429455 0.840228 0.046571 O\n0.712559 0.104441 0.189055 O\n0.789226 0.387700 0.586722 O\n0.293656 0.868548 0.425345 O\n0.375504 0.084928 0.496379 O\n0.134580 0.434015 0.476803 O\n0.381629 0.218645 0.198662 O\n0.545780 0.462584 0.907838 O\n0.303053 0.790571 0.591018 O\n0.570545 0.159772 0.953429 O\n0.706344 0.131452 0.574655 O\n0.942896 0.030912 0.589950 O\n0.746450 0.962481 0.002343 O\n0.271598 0.993823 0.627076 O\n0.491630 0.337652 0.031318 O\n0.684642 0.619780 0.833644 O\n0.624496 0.915072 0.503621 O\n0.541162 0.455615 0.424215 O\n0.728402 0.006177 0.372924 O\n0.056920 0.113350 0.113171 O\n0.692107 0.704900 0.567017 O\n0.287441 0.895559 0.810945 O\n0.458838 0.544385 0.575785 O\n0.137826 0.779614 0.088493 F\n0.690921 0.288381 0.246027 F\n0.988783 0.850191 0.053696 F\n0.011217 0.149809 0.946304 F\n0.976359 0.800734 0.158859 F\n0.862174 0.220386 0.911507 F\n0.023641 0.199266 0.841141 F\n0.781206 0.385119 0.381194 F\n0.077339 0.649351 0.700975 F\n0.218794 0.614881 0.618806 F\n0.309079 0.711619 0.753973 F\n0.922661 0.350649 0.299025 F\n",
"nsites": 148,
"nelements": 5,
"elements": [
"P",
"Ru",
"C",
"O",
"F"
],
"chemical_system": "C-F-O-P-Ru",
"density": 2.3852485558402585,
"density_atomic": 0.05929033458390702,
"volume": 2496.1910071624247,
"volume_molar": 10.15703622228263,
"formula_full": "P4 Ru16 C60 O56 F12",
"formula_reduced": "PRu4C15O14F3",
"formula_anonymous": "AB3C4D14E15",
"energy": -1178.32186653,
"energy_per_atom": -7.961634233310812,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1134.30586653,
"band_gap": 2.823,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1571901,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.307000Z",
"spacegroup": 2
},
{
"id": "mp-27840",
"created_at": "2022-09-04T14:48:12.532758Z",
"structure_string": "Cr3 Se4\n1.0\n1.839794 6.669815 0.000000\n-1.839794 6.669815 0.000000\n0.000000 2.940648 5.723338\nCr Se\n3 4\ndirect\n0.500000 0.500000 0.500000 Cr\n0.761685 0.761685 0.217740 Cr\n0.238315 0.238315 0.782260 Cr\n0.134260 0.134260 0.522731 Se\n0.865740 0.865740 0.477269 Se\n0.622803 0.622803 0.048954 Se\n0.377197 0.377197 0.951046 Se\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Cr",
"Se"
],
"chemical_system": "Cr-Se",
"density": 5.577899781876997,
"density_atomic": 0.049835137803882074,
"volume": 140.4631412387649,
"volume_molar": 12.084125830451473,
"formula_full": "Cr3 Se4",
"formula_reduced": "Cr3Se4",
"formula_anonymous": "A3B4",
"energy": -48.30986391,
"energy_per_atom": -6.901409129999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.42186391,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9945388,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:35.789000Z",
"spacegroup": 12
},
{
"id": "mp-1221598",
"created_at": "2022-09-04T14:48:12.533839Z",
"structure_string": "Mn2 Te2 Pb4 O12\n1.0\n-4.097399 4.097402 -0.000002\n-4.097394 -4.097398 0.000003\n-0.000002 -0.000005 8.189524\nMn Te Pb O\n2 2 4 12\ndirect\n0.999990 0.500001 0.249993 Mn\n0.500009 0.000000 0.749993 Mn\n0.500000 0.000000 0.250001 Te\n0.999999 0.500000 0.750000 Te\n0.000004 0.000001 0.999998 Pb\n0.500000 0.500000 0.500003 Pb\n0.000001 0.999998 0.500003 Pb\n0.500000 0.500001 0.000001 Pb\n0.499999 0.000000 0.488517 O\n0.000000 0.500000 0.988519 O\n0.500000 0.000000 0.011484 O\n0.000000 0.500000 0.511482 O\n0.738442 0.761558 0.250001 O\n0.238438 0.261561 0.750001 O\n0.261557 0.238442 0.250000 O\n0.761561 0.738439 0.750001 O\n0.261557 0.761558 0.250001 O\n0.761561 0.261561 0.750001 O\n0.738442 0.238442 0.250000 O\n0.238438 0.738439 0.750001 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mn",
"Te",
"Pb",
"O"
],
"chemical_system": "Mn-O-Pb-Te",
"density": 8.368858644854168,
"density_atomic": 0.07273190868332613,
"volume": 274.98247140852254,
"volume_molar": 8.279915746773991,
"formula_full": "Mn2 Te2 Pb4 O12",
"formula_reduced": "MnTe(PbO3)2",
"formula_anonymous": "ABC2D6",
"energy": -131.73703398,
"energy_per_atom": -6.586851699,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.15703398,
"band_gap": 1.0191,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:37.508000Z",
"spacegroup": 225
},
{
"id": "mp-615537",
"created_at": "2022-09-04T14:48:12.538563Z",
"structure_string": "Pd8 C16 Cl8 O16\n1.0\n-7.475472 7.475472 4.888752\n7.475472 -7.475472 4.888752\n7.475472 7.475472 -4.888752\nPd C Cl O\n8 16 8 16\ndirect\n0.772845 0.398796 0.080669 Pd\n0.942177 0.068127 0.419331 Pd\n0.477155 0.057823 0.125950 Pd\n0.601204 0.681873 0.374050 Pd\n0.307823 0.227155 0.625950 Pd\n0.931873 0.351204 0.874050 Pd\n0.648796 0.522845 0.580669 Pd\n0.318127 0.692177 0.919331 Pd\n0.259890 0.255927 0.775739 C\n0.480188 0.484151 0.224261 C\n0.505927 0.009890 0.275739 C\n0.019253 0.113235 0.280489 C\n0.769812 0.494073 0.503963 C\n0.734151 0.230188 0.724261 C\n0.886765 0.167254 0.906018 C\n0.990110 0.265849 0.496037 C\n0.515849 0.740110 0.996037 C\n0.744073 0.519812 0.003963 C\n0.363235 0.769253 0.780489 C\n0.261236 0.980747 0.093982 C\n0.832746 0.738764 0.719511 C\n0.417254 0.636765 0.406018 C\n0.988764 0.582746 0.219511 C\n0.230747 0.011236 0.593982 C\n0.203059 0.548575 0.067579 Cl\n0.480995 0.135480 0.932421 Cl\n0.046941 0.614520 0.845516 Cl\n0.798575 0.953059 0.567579 Cl\n0.864520 0.796941 0.345516 Cl\n0.385480 0.230995 0.432421 Cl\n0.451425 0.519005 0.654484 Cl\n0.769005 0.201425 0.154484 Cl\n0.745814 0.607773 0.970652 O\n0.392226 0.362879 0.138041 O\n0.612879 0.142227 0.638041 O\n0.224838 0.254186 0.861959 O\n0.072857 0.171142 0.210932 O\n0.025162 0.387121 0.529348 O\n0.857773 0.495814 0.470652 O\n0.111925 0.710210 0.289068 O\n0.421142 0.822857 0.710932 O\n0.828858 0.039790 0.901715 O\n0.289790 0.578858 0.401715 O\n0.138075 0.927143 0.098285 O\n0.177143 0.888075 0.598285 O\n0.637121 0.775162 0.029348 O\n0.504186 0.974838 0.361959 O\n0.960210 0.861925 0.789068 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Pd",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-O-Pd",
"density": 2.405662616859383,
"density_atomic": 0.04392441651801165,
"volume": 1092.786286194994,
"volume_molar": 13.710235075133125,
"formula_full": "Pd8 C16 Cl8 O16",
"formula_reduced": "PdC2ClO2",
"formula_anonymous": "ABC2D2",
"energy": -319.80197984,
"energy_per_atom": -6.662541246666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.89797984,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.000038,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.195000Z",
"spacegroup": 122
}
]
}