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=10390",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=10388",
"results": [
{
"id": "mp-1217730",
"created_at": "2022-09-04T14:45:05.114908Z",
"structure_string": "Tb2 Fe17 C1\n1.0\n-4.296438 2.472645 4.125818\n0.000000 -4.931897 4.117773\n4.296438 2.472645 4.125818\nTb Fe C\n2 17 1\ndirect\n0.660612 0.649628 0.660612 Tb\n0.339388 0.350372 0.339388 Tb\n0.714667 0.000000 0.285333 Fe\n0.000484 0.289960 0.710701 Fe\n0.289299 0.710040 0.999516 Fe\n0.999516 0.710040 0.289299 Fe\n0.710701 0.289960 0.000484 Fe\n0.285333 0.000000 0.714667 Fe\n0.343467 0.849701 0.343467 Fe\n0.849972 0.344452 0.343242 Fe\n0.343242 0.344452 0.849972 Fe\n0.656533 0.150299 0.656533 Fe\n0.150028 0.655548 0.656758 Fe\n0.656758 0.655548 0.150028 Fe\n0.902608 0.902361 0.902608 Fe\n0.097392 0.097639 0.097392 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.500000 C\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Tb",
"Fe",
"C"
],
"chemical_system": "C-Fe-Tb",
"density": 8.097157392449049,
"density_atomic": 0.07623704699973971,
"volume": 262.33964702316297,
"volume_molar": 7.899231406511012,
"formula_full": "Tb2 Fe17 C1",
"formula_reduced": "Tb2Fe17C",
"formula_anonymous": "AB2C17",
"energy": -163.11593864999998,
"energy_per_atom": -8.1557969325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.11593864999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 37.5363266,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.278000Z",
"spacegroup": 12
},
{
"id": "mp-1194634",
"created_at": "2022-09-04T14:45:05.196420Z",
"structure_string": "Rb2 U6 F26\n1.0\n7.395584 0.000000 0.000000\n0.000000 8.103147 0.000000\n0.000000 0.000000 8.525083\nRb U F\n2 6 26\ndirect\n0.395981 0.500000 0.263711 Rb\n0.604019 0.500000 0.763711 Rb\n0.896781 0.252820 0.122204 U\n0.896781 0.747180 0.122204 U\n0.103219 0.747180 0.622204 U\n0.103219 0.252820 0.622204 U\n0.609578 0.000000 0.460199 U\n0.390422 0.000000 0.960199 U\n0.808602 0.171243 0.598942 F\n0.808602 0.828757 0.598942 F\n0.191398 0.828757 0.098942 F\n0.191398 0.171243 0.098942 F\n0.611286 0.193674 0.005974 F\n0.611286 0.806326 0.005974 F\n0.388714 0.806326 0.505974 F\n0.388714 0.193674 0.505974 F\n0.682268 0.258850 0.318376 F\n0.682268 0.741150 0.318376 F\n0.317732 0.741150 0.818376 F\n0.317732 0.258850 0.818376 F\n0.049483 0.303204 0.368172 F\n0.049483 0.696796 0.368172 F\n0.950517 0.696796 0.868172 F\n0.950517 0.303204 0.868172 F\n0.061941 0.500000 0.113733 F\n0.938059 0.500000 0.613733 F\n0.728839 0.500000 0.090196 F\n0.271161 0.500000 0.590196 F\n0.897620 0.000000 0.000826 F\n0.102380 0.000000 0.500826 F\n0.862497 0.000000 0.283276 F\n0.137503 0.000000 0.783276 F\n0.467561 0.000000 0.231203 F\n0.532439 0.000000 0.731203 F\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Rb",
"U",
"F"
],
"chemical_system": "F-Rb-U",
"density": 6.803110623597381,
"density_atomic": 0.0665509270145678,
"volume": 510.88694816463635,
"volume_molar": 9.048920924394894,
"formula_full": "Rb2 U6 F26",
"formula_reduced": "RbU3F13",
"formula_anonymous": "AB3C13",
"energy": -251.26715603,
"energy_per_atom": -7.3902104714705885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.25515603,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.188000Z",
"spacegroup": 26
},
{
"id": "mp-1215258",
"created_at": "2022-09-04T14:45:05.957266Z",
"structure_string": "Zr1 Be1 B1\n1.0\n1.709057 -2.960173 0.000000\n1.709057 2.960173 0.000000\n0.000000 0.000000 3.486650\nZr Be B\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Zr\n0.333333 0.666667 0.500000 Be\n0.666667 0.333333 0.500000 B\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Zr",
"Be",
"B"
],
"chemical_system": "B-Be-Zr",
"density": 5.226905515025519,
"density_atomic": 0.08503726126498683,
"volume": 35.278652620897816,
"volume_molar": 7.081767063539653,
"formula_full": "Zr1 Be1 B1",
"formula_reduced": "ZrBeB",
"formula_anonymous": "ABC",
"energy": -20.71565539,
"energy_per_atom": -6.905218463333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.71565539,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.658000Z",
"spacegroup": 187
},
{
"id": "mp-1245749",
"created_at": "2022-09-04T14:45:04.986889Z",
"structure_string": "Ga6 Pb6 N10\n1.0\n6.044137 -0.058806 0.252241\n-0.776363 7.463714 0.426838\n-1.760201 -2.500549 8.211176\nGa Pb N\n6 6 10\ndirect\n0.902447 0.309692 0.965798 Ga\n0.097553 0.690308 0.034202 Ga\n0.701731 0.999399 0.603204 Ga\n0.298269 0.000601 0.396796 Ga\n0.127451 0.909843 0.731316 Ga\n0.872549 0.090157 0.268684 Ga\n0.756667 0.482345 0.636479 Pb\n0.243333 0.517655 0.363521 Pb\n0.634166 0.846381 0.892681 Pb\n0.365834 0.153619 0.107319 Pb\n0.747482 0.691843 0.308097 Pb\n0.252518 0.308157 0.691903 Pb\n0.957543 0.138997 0.767516 N\n0.042457 0.861003 0.232484 N\n0.856529 0.768252 0.588542 N\n0.143471 0.231748 0.411458 N\n0.816466 0.535826 0.901397 N\n0.183534 0.464174 0.098603 N\n0.376298 0.008404 0.628821 N\n0.623702 0.991596 0.371179 N\n0.258121 0.848504 0.924874 N\n0.741879 0.151496 0.075126 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ga",
"Pb",
"N"
],
"chemical_system": "Ga-N-Pb",
"density": 7.865602204702445,
"density_atomic": 0.05784235725453596,
"volume": 380.34411189690536,
"volume_molar": 10.411298995819793,
"formula_full": "Ga6 Pb6 N10",
"formula_reduced": "Ga3Pb3N5",
"formula_anonymous": "A3B3C5",
"energy": -122.77148367,
"energy_per_atom": -5.580521985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.16148367,
"band_gap": 0.4651999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.814000Z",
"spacegroup": 2
},
{
"id": "mp-1199735",
"created_at": "2022-09-04T14:45:04.989863Z",
"structure_string": "Cs6 Y12 Cu6 Te24\n1.0\n2.271998 18.758646 0.000000\n-2.271998 18.758646 0.000000\n0.000000 6.494438 20.010276\nCs Y Cu Te\n6 12 6 24\ndirect\n0.238992 0.238992 0.884930 Cs\n0.761008 0.761008 0.115070 Cs\n0.110963 0.110963 0.548475 Cs\n0.889037 0.889037 0.451525 Cs\n0.017387 0.017387 0.752156 Cs\n0.982613 0.982613 0.247844 Cs\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 Y\n0.369148 0.369148 0.689935 Y\n0.630852 0.630852 0.310065 Y\n0.121880 0.121880 0.137662 Y\n0.878120 0.878120 0.862338 Y\n0.397559 0.397559 0.026057 Y\n0.602441 0.602441 0.973943 Y\n0.167061 0.167061 0.721180 Y\n0.832939 0.832939 0.278820 Y\n0.241423 0.241423 0.416553 Y\n0.758577 0.758577 0.583447 Y\n0.390543 0.390543 0.172529 Cu\n0.609457 0.609457 0.827471 Cu\n0.452312 0.452312 0.639654 Cu\n0.547688 0.547688 0.360346 Cu\n0.201082 0.201082 0.319748 Cu\n0.798918 0.798918 0.680252 Cu\n0.139717 0.139717 0.870006 Te\n0.860283 0.860283 0.129994 Te\n0.383431 0.383431 0.297675 Te\n0.616569 0.616569 0.702325 Te\n0.460503 0.460503 0.094510 Te\n0.539497 0.539497 0.905490 Te\n0.080065 0.080065 0.394997 Te\n0.919935 0.919935 0.605003 Te\n0.476564 0.476564 0.418777 Te\n0.523436 0.523436 0.581223 Te\n0.424223 0.424223 0.773884 Te\n0.575777 0.575777 0.226116 Te\n0.317523 0.317523 0.600223 Te\n0.682477 0.682477 0.399777 Te\n0.176201 0.176201 0.218752 Te\n0.823799 0.823799 0.781248 Te\n0.275897 0.275897 0.267856 Te\n0.724103 0.724103 0.732144 Te\n0.061950 0.061950 0.065364 Te\n0.938050 0.938050 0.934636 Te\n0.335792 0.335792 0.959444 Te\n0.664208 0.664208 0.040556 Te\n0.207754 0.207754 0.568259 Te\n0.792246 0.792246 0.431741 Te\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cs",
"Y",
"Cu",
"Te"
],
"chemical_system": "Cs-Cu-Te-Y",
"density": 5.1675629900390065,
"density_atomic": 0.028141596408621225,
"volume": 1705.6601659348337,
"volume_molar": 21.39942834996776,
"formula_full": "Cs6 Y12 Cu6 Te24",
"formula_reduced": "CsY2CuTe4",
"formula_anonymous": "ABC2D4",
"energy": -246.55552443,
"energy_per_atom": -5.1365734256249995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.42752443,
"band_gap": 0.6872999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0069875,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.901000Z",
"spacegroup": 12
},
{
"id": "mp-9369",
"created_at": "2022-09-04T14:45:05.001997Z",
"structure_string": "Rb1 Yb1 S2\n1.0\n7.553684 -2.124810 0.000000\n7.553684 2.124810 0.000000\n6.955987 0.000000 3.631420\nRb Yb S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Yb\n0.770016 0.770016 0.770016 S\n0.229984 0.229984 0.229984 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Rb",
"Yb",
"S"
],
"chemical_system": "Rb-S-Yb",
"density": 4.595988719468779,
"density_atomic": 0.03431425705181223,
"volume": 116.5696227652625,
"volume_molar": 17.54996691581278,
"formula_full": "Rb1 Yb1 S2",
"formula_reduced": "RbYbS2",
"formula_anonymous": "ABC2",
"energy": -16.93792574,
"energy_per_atom": -4.234481435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.93192574,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9222378,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.434000Z",
"spacegroup": 166
},
{
"id": "mp-1177933",
"created_at": "2022-09-04T14:45:05.003469Z",
"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.418058 0.000000 0.000000\n-1.960781 7.103578 0.000000\n-1.126826 -1.036258 14.219948\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.849189 0.422696 0.249487 Li\n0.815859 0.243357 0.416959 Li\n0.519928 0.093543 0.915216 Li\n0.482110 0.906211 0.084678 Li\n0.183218 0.756680 0.582883 Li\n0.150346 0.577285 0.750694 Li\n0.666412 0.166560 0.666745 Mn\n0.667108 0.666676 0.666347 Mn\n0.332584 0.332886 0.334062 Mn\n0.999988 0.500174 0.000034 V\n0.000972 0.000676 0.999523 V\n0.333648 0.833413 0.333269 V\n0.807324 0.672016 0.440484 P\n0.859662 0.994322 0.225746 P\n0.468566 0.337958 0.107917 P\n0.531199 0.662751 0.892321 P\n0.142428 0.008762 0.772543 P\n0.190667 0.324212 0.561019 P\n0.936697 0.217730 0.878111 H\n0.724925 0.456779 0.786388 H\n0.390681 0.117286 0.452921 H\n0.608306 0.876315 0.546709 H\n0.277025 0.549579 0.214464 H\n0.062509 0.782588 0.121315 H\n0.864687 0.051624 0.123352 O\n0.940117 0.172287 0.295163 O\n0.965650 0.141707 0.758047 O\n0.899628 0.217469 0.566231 O\n0.898589 0.220585 0.944814 O\n0.755846 0.441801 0.100578 O\n0.725931 0.494372 0.370937 O\n0.801345 0.613293 0.543091 O\n0.773422 0.458664 0.720788 O\n0.377527 0.158709 0.037496 O\n0.464179 0.277659 0.210308 O\n0.437023 0.117483 0.386935 O\n0.703682 0.528440 0.908440 O\n0.629151 0.803758 0.423823 O\n0.433379 0.116491 0.767471 O\n0.572556 0.883987 0.231412 O\n0.366875 0.190919 0.575038 O\n0.295634 0.472188 0.092413 O\n0.560108 0.874434 0.612245 O\n0.535070 0.722780 0.789974 O\n0.623044 0.842359 0.962490 O\n0.229485 0.548978 0.280336 O\n0.194338 0.381890 0.457837 O\n0.273395 0.501100 0.630408 O\n0.244125 0.558728 0.899925 O\n0.102180 0.780081 0.054866 O\n0.094118 0.782282 0.434726 O\n0.038126 0.862550 0.242535 O\n0.060603 0.831560 0.703252 O\n0.138833 0.951367 0.875235 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.1286358377777543,
"density_atomic": 0.09866768717223277,
"volume": 547.2916366807955,
"volume_molar": 6.103457912708388,
"formula_full": "Li6 Mn3 V3 P6 H6 O30",
"formula_reduced": "Li2MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -397.25986549,
"energy_per_atom": -7.3566641757407405,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.54586549,
"band_gap": 0.5618000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999091,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.972000Z",
"spacegroup": 1
},
{
"id": "mp-541627",
"created_at": "2022-09-04T14:45:05.004211Z",
"structure_string": "K6 Fe2 C12 N12\n1.0\n10.538032 0.000000 0.000000\n0.000000 7.112071 0.000000\n0.000000 2.489937 8.056835\nK Fe C N\n6 2 12 12\ndirect\n0.271909 0.501338 0.875254 K\n0.771909 0.498662 0.624746 K\n0.728091 0.498662 0.124746 K\n0.228091 0.501338 0.375254 K\n0.000000 0.000000 0.500000 K\n0.500000 0.000000 0.000000 K\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.835892 0.119032 0.971601 C\n0.335892 0.880968 0.528399 C\n0.164108 0.880968 0.028399 C\n0.664108 0.119032 0.471601 C\n0.051749 0.182511 0.794455 C\n0.551749 0.817489 0.705545 C\n0.948251 0.817489 0.205545 C\n0.448251 0.182511 0.294455 C\n0.054550 0.183257 0.112717 C\n0.554550 0.816743 0.387283 C\n0.945450 0.816743 0.887283 C\n0.445450 0.183257 0.612717 C\n0.736222 0.197629 0.952129 N\n0.236222 0.802371 0.547871 N\n0.263778 0.802371 0.047871 N\n0.763778 0.197629 0.452129 N\n0.082799 0.293120 0.666479 N\n0.582799 0.706880 0.833521 N\n0.917201 0.706880 0.333521 N\n0.417201 0.293120 0.166479 N\n0.088634 0.293948 0.183903 N\n0.588634 0.706052 0.316097 N\n0.911366 0.706052 0.816097 N\n0.411366 0.293948 0.683903 N\n",
"nsites": 32,
"nelements": 4,
"elements": [
"K",
"Fe",
"C",
"N"
],
"chemical_system": "C-Fe-K-N",
"density": 1.810828378625838,
"density_atomic": 0.05299439178533838,
"volume": 603.837480192635,
"volume_molar": 11.363732193386749,
"formula_full": "K6 Fe2 C12 N12",
"formula_reduced": "K3Fe(CN)6",
"formula_anonymous": "AB3C6D6",
"energy": -242.55070824,
"energy_per_atom": -7.5797096325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.21870824,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9275112,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.695000Z",
"spacegroup": 14
},
{
"id": "mp-1208756",
"created_at": "2022-09-04T14:45:05.010869Z",
"structure_string": "Sr4 Tb2 Ta2 O12\n1.0\n4.777171 0.000000 -3.374605\n0.000000 5.961453 0.000000\n4.780448 0.000000 6.825364\nSr Tb Ta O\n4 2 2 12\ndirect\n0.009610 0.459777 0.251919 Sr\n0.990390 0.540223 0.748081 Sr\n0.490390 0.959777 0.248081 Sr\n0.509610 0.040223 0.751919 Sr\n0.000000 0.000000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.916159 0.028145 0.233586 O\n0.083841 0.971855 0.766414 O\n0.583841 0.528145 0.266414 O\n0.416159 0.471855 0.733586 O\n0.192283 0.725893 0.048439 O\n0.807717 0.274107 0.951561 O\n0.307717 0.225893 0.451561 O\n0.692283 0.774107 0.548439 O\n0.275307 0.194526 0.041272 O\n0.724693 0.805474 0.958728 O\n0.224693 0.694526 0.458728 O\n0.775307 0.305474 0.541272 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Tb",
"Ta",
"O"
],
"chemical_system": "O-Sr-Ta-Tb",
"density": 6.9851848812127235,
"density_atomic": 0.06883505763740613,
"volume": 290.5496223356347,
"volume_molar": 8.74865361735016,
"formula_full": "Sr4 Tb2 Ta2 O12",
"formula_reduced": "Sr2TbTaO6",
"formula_anonymous": "ABC2D6",
"energy": -170.96511897,
"energy_per_atom": -8.5482559485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.72111897,
"band_gap": 3.8367,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006538,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.715000Z",
"spacegroup": 14
},
{
"id": "mp-1007761",
"created_at": "2022-09-04T14:45:05.039413Z",
"structure_string": "H2 W2\n1.0\n1.474479 -2.553873 0.000000\n1.474479 2.553873 0.000000\n0.000000 0.000000 4.765204\nH W\n2 2\ndirect\n0.000000 0.000000 0.000000 H\n0.000000 0.000000 0.500000 H\n0.666667 0.333333 0.250000 W\n0.333333 0.666667 0.750000 W\n",
"nsites": 4,
"nelements": 2,
"elements": [
"H",
"W"
],
"chemical_system": "H-W",
"density": 17.105836889719654,
"density_atomic": 0.11145783675283773,
"volume": 35.88801035920123,
"volume_molar": 5.4030662494862,
"formula_full": "H2 W2",
"formula_reduced": "HW",
"formula_anonymous": "AB",
"energy": -32.07061362,
"energy_per_atom": -8.017653405,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.07061362,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.182000Z",
"spacegroup": 194
},
{
"id": "mp-555770",
"created_at": "2022-09-04T14:45:05.005585Z",
"structure_string": "Rb4 H16 S4 N4 O16\n1.0\n6.229722 0.000000 0.000000\n0.000000 7.759875 0.000000\n0.000000 0.000000 10.858509\nRb H S N O\n4 16 4 4 16\ndirect\n0.750000 0.323261 0.104828 Rb\n0.250000 0.176739 0.604828 Rb\n0.750000 0.823261 0.395172 Rb\n0.250000 0.676739 0.895172 Rb\n0.750000 0.533618 0.791490 H\n0.116309 0.378386 0.328145 H\n0.250000 0.466382 0.208510 H\n0.250000 0.569994 0.348366 H\n0.616309 0.621614 0.671855 H\n0.616309 0.121614 0.828145 H\n0.883691 0.121614 0.828145 H\n0.116309 0.878386 0.171855 H\n0.750000 0.930006 0.848366 H\n0.383691 0.378386 0.328145 H\n0.750000 0.430006 0.651634 H\n0.250000 0.966382 0.291490 H\n0.883691 0.621614 0.671855 H\n0.383691 0.878386 0.171855 H\n0.750000 0.033618 0.708510 H\n0.250000 0.069994 0.151634 H\n0.250000 0.726316 0.568296 S\n0.750000 0.773684 0.068296 S\n0.250000 0.226316 0.931704 S\n0.750000 0.273684 0.431704 S\n0.250000 0.450963 0.302429 N\n0.750000 0.049037 0.802429 N\n0.750000 0.549037 0.697571 N\n0.250000 0.950963 0.197571 N\n0.750000 0.737370 0.931932 O\n0.553374 0.193690 0.375693 O\n0.250000 0.038515 0.908028 O\n0.553374 0.693690 0.124307 O\n0.946626 0.193690 0.375693 O\n0.053374 0.306310 0.875693 O\n0.250000 0.538515 0.591972 O\n0.946626 0.693690 0.124307 O\n0.750000 0.237370 0.568068 O\n0.750000 0.961485 0.091972 O\n0.446626 0.806310 0.624307 O\n0.250000 0.762630 0.431932 O\n0.750000 0.461485 0.408028 O\n0.053374 0.806310 0.624307 O\n0.250000 0.262630 0.068068 O\n0.446626 0.306310 0.875693 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Rb",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-Rb-S",
"density": 2.525272663087622,
"density_atomic": 0.08382220644906238,
"volume": 524.920565372354,
"volume_molar": 7.184421664752493,
"formula_full": "Rb4 H16 S4 N4 O16",
"formula_reduced": "RbH4SNO4",
"formula_anonymous": "ABCD4E4",
"energy": -251.39756791,
"energy_per_atom": -5.713581088863636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.96156791,
"band_gap": 5.5306,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008048,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.080000Z",
"spacegroup": 62
},
{
"id": "mp-1203480",
"created_at": "2022-09-04T14:45:05.010125Z",
"structure_string": "Rb7 Dy1 Fe6 P8 O34\n1.0\n9.407845 0.000000 0.000000\n-4.425027 8.978290 0.000000\n-0.729694 -0.749490 10.095627\nRb Dy Fe P O\n7 1 6 8 34\ndirect\n0.072943 0.209269 0.342362 Rb\n0.927057 0.790731 0.657638 Rb\n0.626498 0.973755 0.376533 Rb\n0.373502 0.026245 0.623467 Rb\n0.676924 0.439212 0.905945 Rb\n0.323076 0.560788 0.094055 Rb\n0.500000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Dy\n0.156161 0.107870 0.966428 Fe\n0.843839 0.892130 0.033572 Fe\n0.834783 0.094492 0.753577 Fe\n0.165217 0.905508 0.246423 Fe\n0.845117 0.423261 0.277100 Fe\n0.154883 0.576739 0.722900 Fe\n0.785499 0.333764 0.571804 P\n0.214501 0.666236 0.428196 P\n0.194036 0.266251 0.692233 P\n0.805964 0.733749 0.307767 P\n0.910123 0.230956 0.037913 P\n0.089877 0.769044 0.962087 P\n0.557673 0.755610 0.780737 P\n0.442327 0.244390 0.219263 P\n0.374958 0.219800 0.070753 O\n0.625042 0.780200 0.929247 O\n0.838266 0.312429 0.432898 O\n0.161734 0.687571 0.567102 O\n0.016575 0.156975 0.642181 O\n0.983425 0.843025 0.357819 O\n0.180715 0.915797 0.893121 O\n0.819285 0.084203 0.106879 O\n0.258766 0.196987 0.800633 O\n0.741234 0.803013 0.199367 O\n0.932440 0.006440 0.876572 O\n0.067560 0.993560 0.123428 O\n0.205756 0.415684 0.751748 O\n0.794244 0.584316 0.248252 O\n0.087064 0.267448 0.028806 O\n0.912936 0.732552 0.971194 O\n0.617894 0.271532 0.220410 O\n0.382106 0.728468 0.779590 O\n0.294881 0.294435 0.573098 O\n0.705119 0.705565 0.426902 O\n0.715641 0.176618 0.628241 O\n0.284359 0.823382 0.371759 O\n0.655318 0.388331 0.555821 O\n0.344682 0.611669 0.444179 O\n0.817610 0.219382 0.899525 O\n0.182390 0.780618 0.100475 O\n0.910070 0.365180 0.118699 O\n0.089930 0.634820 0.881301 O\n0.576175 0.626618 0.707879 O\n0.423825 0.373382 0.292121 O\n0.646982 0.902510 0.708311 O\n0.353018 0.097490 0.291689 O\n0.926368 0.446152 0.665505 O\n0.073632 0.553848 0.334495 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Rb",
"Dy",
"Fe",
"P",
"O"
],
"chemical_system": "Dy-Fe-O-P-Rb",
"density": 3.6757441631474954,
"density_atomic": 0.0656705945147625,
"volume": 852.7408715237292,
"volume_molar": 9.170224214501737,
"formula_full": "Rb7 Dy1 Fe6 P8 O34",
"formula_reduced": "Rb7DyFe6(P4O17)2",
"formula_anonymous": "AB6C7D8E34",
"energy": -416.12933374,
"energy_per_atom": -7.430880959642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.23533374,
"band_gap": 2.2251000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0052096,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.440000Z",
"spacegroup": 2
}
]
}