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=updated_at&page=38",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=36",
"results": [
{
"id": "mp-1203584",
"created_at": "2022-09-04T14:39:09.405715Z",
"structure_string": "Ba8 Ga4 Bi4 Se20\n1.0\n9.290114 0.000000 0.000000\n0.000000 9.451251 0.000000\n0.000000 0.000000 12.841301\nBa Ga Bi Se\n8 4 4 20\ndirect\n0.007511 0.119119 0.824536 Ba\n0.492489 0.380881 0.324536 Ba\n0.507511 0.880881 0.175464 Ba\n0.992489 0.619119 0.675464 Ba\n0.992489 0.880881 0.175464 Ba\n0.507511 0.619119 0.675464 Ba\n0.492489 0.119119 0.824536 Ba\n0.007511 0.380881 0.324536 Ba\n0.250000 0.331776 0.597019 Ga\n0.250000 0.168224 0.097019 Ga\n0.750000 0.668224 0.402981 Ga\n0.750000 0.831776 0.902981 Ga\n0.250000 0.971225 0.522247 Bi\n0.250000 0.528775 0.022247 Bi\n0.750000 0.028775 0.477753 Bi\n0.750000 0.471225 0.977753 Bi\n0.041579 0.178127 0.559387 Se\n0.458421 0.321873 0.059387 Se\n0.541579 0.821873 0.440613 Se\n0.958421 0.678127 0.940613 Se\n0.958421 0.821873 0.440613 Se\n0.541579 0.678127 0.940613 Se\n0.458421 0.178127 0.559387 Se\n0.041579 0.321873 0.059387 Se\n0.250000 0.875697 0.721916 Se\n0.250000 0.624303 0.221916 Se\n0.750000 0.124303 0.278084 Se\n0.750000 0.375697 0.778084 Se\n0.250000 0.390353 0.781461 Se\n0.250000 0.109647 0.281461 Se\n0.750000 0.609647 0.218539 Se\n0.750000 0.890353 0.718539 Se\n0.250000 0.962145 0.991340 Se\n0.250000 0.537855 0.491340 Se\n0.750000 0.037855 0.008660 Se\n0.750000 0.462145 0.508660 Se\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ba",
"Ga",
"Bi",
"Se"
],
"chemical_system": "Ba-Bi-Ga-Se",
"density": 5.585604243519177,
"density_atomic": 0.03192883955361749,
"volume": 1127.5073101089654,
"volume_molar": 18.861132581681,
"formula_full": "Ba8 Ga4 Bi4 Se20",
"formula_reduced": "Ba2GaBiSe5",
"formula_anonymous": "ABC2D5",
"energy": -166.70677338,
"energy_per_atom": -4.6307437049999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.26677338,
"band_gap": 1.7506,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0068209,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.048000Z",
"spacegroup": 62
},
{
"id": "mp-505824",
"created_at": "2022-09-04T14:39:48.332565Z",
"structure_string": "Cs2 Pd1 C2\n1.0\n2.868632 -4.968617 0.000000\n2.868632 4.968617 0.000000\n0.000000 0.000000 5.317239\nCs Pd C\n2 1 2\ndirect\n0.333333 0.666667 0.273403 Cs\n0.666667 0.333333 0.726597 Cs\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.619688 C\n0.000000 0.000000 0.380312 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cs",
"Pd",
"C"
],
"chemical_system": "C-Cs-Pd",
"density": 4.34104572985297,
"density_atomic": 0.032987049146597,
"volume": 151.57463699707156,
"volume_molar": 18.25607599284537,
"formula_full": "Cs2 Pd1 C2",
"formula_reduced": "Cs2PdC2",
"formula_anonymous": "AB2C2",
"energy": -25.20149705,
"energy_per_atom": -5.04029941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.20149705,
"band_gap": 1.7513999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.86e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.049000Z",
"spacegroup": 164
},
{
"id": "mp-865578",
"created_at": "2022-09-04T14:39:30.068679Z",
"structure_string": "Li1 Nd2 Ga1\n1.0\n0.000000 3.720400 3.720400\n3.720400 0.000000 3.720400\n3.720400 3.720400 0.000000\nLi Nd Ga\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.750000 Nd\n0.500000 0.500000 0.500000 Ga\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Nd",
"Ga"
],
"chemical_system": "Ga-Li-Nd",
"density": 5.88734004678607,
"density_atomic": 0.03883837838463635,
"volume": 102.99091173132801,
"volume_molar": 15.505644186169814,
"formula_full": "Li1 Nd2 Ga1",
"formula_reduced": "LiNd2Ga",
"formula_anonymous": "ABC2",
"energy": -15.65440593,
"energy_per_atom": -3.9136014825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.65440593,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004968,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.049000Z",
"spacegroup": 225
},
{
"id": "mp-758553",
"created_at": "2022-09-04T14:39:07.181637Z",
"structure_string": "Li4 Ti2 Nb3 Fe3 O16\n1.0\n5.997332 -0.010863 0.027892\n-3.008035 5.225783 -0.008261\n0.041842 0.009701 9.888515\nLi Ti Nb Fe O\n4 2 3 3 16\ndirect\n0.331011 0.663588 0.901347 Li\n0.008068 0.003841 0.998839 Li\n0.024293 0.012409 0.484154 Li\n0.671476 0.336115 0.393259 Li\n0.289316 0.639489 0.485766 Ti\n0.658876 0.327954 0.006858 Ti\n0.638111 0.819929 0.221957 Nb\n0.817014 0.656788 0.718664 Nb\n0.805236 0.161033 0.714103 Nb\n0.182109 0.833567 0.213535 Fe\n0.182736 0.349136 0.213160 Fe\n0.365320 0.168889 0.713737 Fe\n0.162377 0.823717 0.594147 O\n0.044258 0.522372 0.347643 O\n0.335277 0.667049 0.094793 O\n0.994984 0.997924 0.297989 O\n0.000929 0.003142 0.810623 O\n0.158867 0.338216 0.593433 O\n0.491390 0.965599 0.352067 O\n0.491202 0.526831 0.352986 O\n0.342012 0.171372 0.092493 O\n0.669620 0.835321 0.597969 O\n0.525455 0.489764 0.844763 O\n0.523619 0.033440 0.850970 O\n0.690307 0.353770 0.587789 O\n0.813904 0.653830 0.093569 O\n0.967328 0.484358 0.836621 O\n0.814905 0.160855 0.094603 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Nb",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Nb-O-Ti",
"density": 4.429097817450362,
"density_atomic": 0.0904439553471408,
"volume": 309.5839837226354,
"volume_molar": 6.6584225964973545,
"formula_full": "Li4 Ti2 Nb3 Fe3 O16",
"formula_reduced": "Li4Ti2Nb3Fe3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -231.37034793,
"energy_per_atom": -8.263226711785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.61034793,
"band_gap": 0.1104000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9955896,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.049000Z",
"spacegroup": 1
},
{
"id": "mp-1104149",
"created_at": "2022-09-04T14:39:22.837029Z",
"structure_string": "K2 Pt2 N2 Cl6 O2\n1.0\n2.196690 -9.856661 0.000000\n2.196690 9.856661 0.000000\n0.000000 0.000000 8.306773\nK Pt N Cl O\n2 2 2 6 2\ndirect\n0.041869 0.958131 0.047690 K\n0.958131 0.041869 0.547690 K\n0.336811 0.663189 0.235974 Pt\n0.663189 0.336811 0.735974 Pt\n0.247171 0.752829 0.229619 N\n0.752829 0.247171 0.729619 N\n0.460042 0.539958 0.252212 Cl\n0.539958 0.460042 0.752212 Cl\n0.350238 0.649762 0.958559 Cl\n0.649762 0.350238 0.458559 Cl\n0.339306 0.660694 0.517040 Cl\n0.660694 0.339306 0.017040 Cl\n0.079780 0.920220 0.375406 O\n0.920220 0.079780 0.875406 O\n",
"nsites": 14,
"nelements": 5,
"elements": [
"K",
"Pt",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-K-N-O-Pt",
"density": 3.4210697753663424,
"density_atomic": 0.03891948674018534,
"volume": 359.7169740048152,
"volume_molar": 15.473330365844701,
"formula_full": "K2 Pt2 N2 Cl6 O2",
"formula_reduced": "KPtNCl3O",
"formula_anonymous": "ABCDE3",
"energy": -55.8366487,
"energy_per_atom": -3.98833205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.0566487,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8173912,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.050000Z",
"spacegroup": 36
},
{
"id": "mp-1208219",
"created_at": "2022-09-04T14:39:20.138614Z",
"structure_string": "Tl12 Sn4 I20\n1.0\n9.111412 0.000000 0.000000\n0.000000 9.877005 0.000000\n0.000000 0.000000 16.501275\nTl Sn I\n12 4 20\ndirect\n0.438593 0.411577 0.213472 Tl\n0.061407 0.588423 0.713472 Tl\n0.561407 0.911577 0.286528 Tl\n0.938593 0.088423 0.786528 Tl\n0.725050 0.292875 0.052835 Tl\n0.774950 0.707125 0.552835 Tl\n0.274950 0.792875 0.447165 Tl\n0.225050 0.207125 0.947165 Tl\n0.084899 0.668757 0.024813 Tl\n0.415101 0.331243 0.524813 Tl\n0.915101 0.168757 0.475187 Tl\n0.584899 0.831243 0.975187 Tl\n0.077284 0.058849 0.202088 Sn\n0.422716 0.941151 0.702088 Sn\n0.922716 0.558849 0.297912 Sn\n0.577284 0.441151 0.797912 Sn\n0.398061 0.052489 0.109973 I\n0.101939 0.947511 0.609973 I\n0.601939 0.552489 0.390027 I\n0.898061 0.447511 0.890027 I\n0.075635 0.495599 0.477217 I\n0.424365 0.504401 0.977217 I\n0.924365 0.995599 0.022783 I\n0.575635 0.004401 0.522783 I\n0.262437 0.150683 0.349674 I\n0.237563 0.849317 0.849674 I\n0.737563 0.650683 0.150326 I\n0.762437 0.349317 0.650326 I\n0.085884 0.347954 0.134010 I\n0.414116 0.652046 0.634010 I\n0.914116 0.847954 0.365990 I\n0.585884 0.152046 0.865990 I\n0.224601 0.704155 0.225942 I\n0.275399 0.295845 0.725942 I\n0.775399 0.204155 0.274058 I\n0.724601 0.795845 0.774058 I\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Tl",
"Sn",
"I"
],
"chemical_system": "I-Sn-Tl",
"density": 6.111570695118206,
"density_atomic": 0.02424231221026959,
"volume": 1485.0068627013884,
"volume_molar": 24.841445435427094,
"formula_full": "Tl12 Sn4 I20",
"formula_reduced": "Tl3SnI5",
"formula_anonymous": "AB3C5",
"energy": -104.23118342,
"energy_per_atom": -2.8953106505555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.65118342,
"band_gap": 2.439,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.015873,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.050000Z",
"spacegroup": 19
},
{
"id": "mp-26619",
"created_at": "2022-09-04T14:39:05.851012Z",
"structure_string": "Li12 V4 P8 O32\n1.0\n17.952893 0.000000 0.000000\n0.000000 4.922230 0.000000\n0.000000 4.605196 6.418292\nLi V P O\n12 4 8 32\ndirect\n0.120337 0.284242 0.497543 Li\n0.447712 0.974899 0.787657 Li\n0.379663 0.284242 0.997543 Li\n0.052288 0.974899 0.287657 Li\n0.947712 0.025101 0.712343 Li\n0.879663 0.715758 0.502457 Li\n0.801744 0.379587 0.310691 Li\n0.552288 0.025101 0.212343 Li\n0.698256 0.379587 0.810691 Li\n0.301744 0.620413 0.189309 Li\n0.620337 0.715758 0.002457 Li\n0.198256 0.620413 0.689309 Li\n0.372864 0.814220 0.484774 V\n0.627136 0.185780 0.515226 V\n0.872864 0.185780 0.015226 V\n0.127136 0.814220 0.984774 V\n0.535581 0.493388 0.729694 P\n0.785289 0.890580 0.786563 P\n0.285289 0.109420 0.713437 P\n0.964419 0.493388 0.229694 P\n0.464419 0.506612 0.270306 P\n0.714711 0.890580 0.286563 P\n0.035581 0.506612 0.770306 P\n0.214711 0.109420 0.213437 P\n0.934839 0.444887 0.425022 O\n0.309506 0.455153 0.512195 O\n0.566289 0.825782 0.532214 O\n0.198555 0.827038 0.183663 O\n0.327392 0.035353 0.903154 O\n0.698555 0.172962 0.316337 O\n0.190494 0.455153 0.012195 O\n0.690494 0.544847 0.487805 O\n0.800736 0.856580 0.265799 O\n0.699264 0.856580 0.765799 O\n0.433711 0.174218 0.467786 O\n0.827392 0.964647 0.596846 O\n0.809506 0.544847 0.987805 O\n0.939716 0.188939 0.226150 O\n0.801445 0.172962 0.816337 O\n0.172608 0.035353 0.403154 O\n0.301445 0.827038 0.683663 O\n0.448187 0.491889 0.726340 O\n0.560284 0.188939 0.726150 O\n0.066289 0.174218 0.967786 O\n0.065161 0.555113 0.574978 O\n0.060284 0.811061 0.773850 O\n0.300736 0.143420 0.234201 O\n0.434839 0.555113 0.074978 O\n0.948187 0.508111 0.773660 O\n0.933711 0.825782 0.032214 O\n0.051813 0.491889 0.226340 O\n0.565161 0.444887 0.925022 O\n0.672608 0.964647 0.096846 O\n0.199264 0.143420 0.734201 O\n0.439716 0.811061 0.273850 O\n0.551813 0.508111 0.273660 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 3.0648482959887375,
"density_atomic": 0.09873524543600717,
"volume": 567.1733508405064,
"volume_molar": 6.09928170371856,
"formula_full": "Li12 V4 P8 O32",
"formula_reduced": "Li3V(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -412.35011311,
"energy_per_atom": -7.363394876964286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -383.56611311,
"band_gap": 2.1002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000785,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.051000Z",
"spacegroup": 14
},
{
"id": "mp-1105574",
"created_at": "2022-09-04T14:39:20.351877Z",
"structure_string": "Ce2 Lu6 S12\n1.0\n3.922803 0.000000 0.000000\n0.000000 10.966021 0.000000\n0.000000 3.629755 10.575534\nCe Lu S\n2 6 12\ndirect\n0.750000 0.550469 0.804634 Ce\n0.250000 0.449531 0.195366 Ce\n0.750000 0.179610 0.000127 Lu\n0.250000 0.820390 0.999873 Lu\n0.750000 0.943251 0.666162 Lu\n0.250000 0.056749 0.333838 Lu\n0.750000 0.660376 0.413519 Lu\n0.250000 0.339624 0.586481 Lu\n0.750000 0.978402 0.888084 S\n0.250000 0.021598 0.111916 S\n0.750000 0.302544 0.749476 S\n0.250000 0.697456 0.250524 S\n0.750000 0.892354 0.442459 S\n0.250000 0.107646 0.557541 S\n0.750000 0.418903 0.406755 S\n0.250000 0.581097 0.593245 S\n0.750000 0.231475 0.230359 S\n0.250000 0.768525 0.769641 S\n0.750000 0.620175 0.036420 S\n0.250000 0.379825 0.963580 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ce",
"Lu",
"S"
],
"chemical_system": "Ce-Lu-S",
"density": 6.259191516664379,
"density_atomic": 0.04396247332967532,
"volume": 454.9334576792272,
"volume_molar": 13.698366592889045,
"formula_full": "Ce2 Lu6 S12",
"formula_reduced": "Ce(LuS2)3",
"formula_anonymous": "AB3C6",
"energy": -136.12001188,
"energy_per_atom": -6.8060005939999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.08401188,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0323901,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.051000Z",
"spacegroup": 11
},
{
"id": "mp-1179557",
"created_at": "2022-09-04T14:39:16.469002Z",
"structure_string": "Sm2 Mo8 O45\n1.0\n-9.318503 0.000000 0.000000\n-0.018434 -10.387600 0.000000\n3.950698 0.770160 10.019508\nSm Mo O\n2 8 45\ndirect\n0.637921 0.198368 0.790997 Sm\n0.362079 0.801632 0.209003 Sm\n0.188039 0.255691 0.664904 Mo\n0.811961 0.744309 0.335096 Mo\n0.365304 0.342135 0.464431 Mo\n0.634696 0.657865 0.535569 Mo\n0.951625 0.445591 0.752293 Mo\n0.048375 0.554409 0.247707 Mo\n0.180002 0.584571 0.594304 Mo\n0.819998 0.415429 0.405696 Mo\n0.452852 0.980382 0.591734 O\n0.547148 0.019618 0.408266 O\n0.771413 0.006647 0.845820 O\n0.228587 0.993353 0.154180 O\n0.640641 0.018885 0.523168 O\n0.359359 0.981115 0.476832 O\n0.636432 0.121749 0.029579 O\n0.363568 0.878251 0.970421 O\n0.698107 0.392958 0.943314 O\n0.301893 0.607042 0.056686 O\n0.593592 0.485875 0.926152 O\n0.406408 0.514125 0.073848 O\n0.379903 0.203303 0.762554 O\n0.620097 0.796697 0.237446 O\n0.524810 0.261541 0.583094 O\n0.475190 0.738459 0.416906 O\n0.833228 0.310856 0.764505 O\n0.166772 0.689144 0.235495 O\n0.070403 0.122547 0.642887 O\n0.929597 0.877453 0.357113 O\n0.144327 0.357271 0.808827 O\n0.855673 0.642729 0.191173 O\n0.210947 0.239372 0.491233 O\n0.789053 0.760628 0.508767 O\n0.311508 0.447769 0.654738 O\n0.688492 0.552231 0.345262 O\n0.355471 0.277603 0.311022 O\n0.644529 0.722397 0.688978 O\n0.500000 0.500000 0.500000 O\n0.948934 0.551582 0.879792 O\n0.051066 0.448418 0.120208 O\n0.003382 0.383202 0.564767 O\n0.996618 0.616798 0.435233 O\n0.092331 0.604190 0.717918 O\n0.907669 0.395810 0.282082 O\n0.212307 0.492236 0.407165 O\n0.787693 0.507764 0.592835 O\n0.295067 0.721171 0.624085 O\n0.704933 0.278829 0.375915 O\n0.647513 0.599688 0.952124 O\n0.352487 0.400312 0.047876 O\n0.110742 0.867028 0.864393 O\n0.889258 0.132972 0.135607 O\n0.242040 0.897383 0.863336 O\n0.757960 0.102617 0.136664 O\n",
"nsites": 55,
"nelements": 3,
"elements": [
"Sm",
"Mo",
"O"
],
"chemical_system": "Mo-O-Sm",
"density": 3.0616855311831705,
"density_atomic": 0.05670938350692391,
"volume": 969.8571311974287,
"volume_molar": 10.619302111201279,
"formula_full": "Sm2 Mo8 O45",
"formula_reduced": "Sm2Mo8O45",
"formula_anonymous": "A2B8C45",
"energy": -368.73498182,
"energy_per_atom": -6.704272396727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.11898182,
"band_gap": 0.0146999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.8643603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.053000Z",
"spacegroup": 2
},
{
"id": "mp-685431",
"created_at": "2022-09-04T14:39:37.754375Z",
"structure_string": "Na11 Ti20 O40\n1.0\n1.506755 5.681276 0.000000\n-1.506755 5.681276 0.000000\n0.000000 3.293990 51.016370\nNa Ti O\n11 20 40\ndirect\n0.699997 0.699997 0.800291 Na\n0.300003 0.300003 0.199709 Na\n0.202967 0.202967 0.296274 Na\n0.549834 0.549834 0.450012 Na\n0.650752 0.650752 0.349518 Na\n0.099971 0.099971 0.399991 Na\n0.900029 0.900029 0.600009 Na\n0.000000 0.000000 0.500000 Na\n0.450166 0.450166 0.549988 Na\n0.349248 0.349248 0.650482 Na\n0.797033 0.797033 0.703726 Na\n0.969254 0.969254 0.774030 Ti\n0.430519 0.430519 0.825667 Ti\n0.873256 0.873256 0.875949 Ti\n0.323738 0.323738 0.925765 Ti\n0.774845 0.774845 0.975261 Ti\n0.225155 0.225155 0.024739 Ti\n0.676262 0.676262 0.074235 Ti\n0.126744 0.126744 0.124051 Ti\n0.569481 0.569481 0.174333 Ti\n0.030746 0.030746 0.225970 Ti\n0.470552 0.470552 0.274831 Ti\n0.925983 0.925983 0.325399 Ti\n0.374253 0.374253 0.375631 Ti\n0.825224 0.825224 0.424928 Ti\n0.275188 0.275188 0.474804 Ti\n0.724812 0.724812 0.525196 Ti\n0.174776 0.174776 0.575072 Ti\n0.625747 0.625747 0.624369 Ti\n0.074017 0.074017 0.674601 Ti\n0.529448 0.529448 0.725169 Ti\n0.578088 0.578088 0.762571 O\n0.034655 0.034655 0.810703 O\n0.364845 0.364845 0.789199 O\n0.475829 0.475829 0.860822 O\n0.825443 0.825443 0.837133 O\n0.925014 0.925014 0.910737 O\n0.275056 0.275056 0.887996 O\n0.375067 0.375067 0.961085 O\n0.725300 0.725300 0.938403 O\n0.824806 0.824806 0.011364 O\n0.175194 0.175194 0.988636 O\n0.274700 0.274700 0.061597 O\n0.624933 0.624933 0.038915 O\n0.724944 0.724944 0.112004 O\n0.074986 0.074986 0.089263 O\n0.174557 0.174557 0.162867 O\n0.524171 0.524171 0.139178 O\n0.635155 0.635155 0.210801 O\n0.965345 0.965345 0.189297 O\n0.079891 0.079891 0.262374 O\n0.421912 0.421912 0.237429 O\n0.539765 0.539765 0.311783 O\n0.862778 0.862778 0.289028 O\n0.991030 0.991030 0.362045 O\n0.310069 0.310069 0.338217 O\n0.441960 0.441960 0.412087 O\n0.757925 0.757925 0.387998 O\n0.891645 0.891645 0.462063 O\n0.208091 0.208091 0.438186 O\n0.341064 0.341064 0.511861 O\n0.658936 0.658936 0.488139 O\n0.791909 0.791909 0.561814 O\n0.108355 0.108355 0.537937 O\n0.242075 0.242075 0.612002 O\n0.558040 0.558040 0.587913 O\n0.689931 0.689931 0.661783 O\n0.008970 0.008970 0.637955 O\n0.137222 0.137222 0.710972 O\n0.460235 0.460235 0.688217 O\n0.920109 0.920109 0.737626 O\n",
"nsites": 71,
"nelements": 3,
"elements": [
"Na",
"Ti",
"O"
],
"chemical_system": "Na-O-Ti",
"density": 3.5175518509671164,
"density_atomic": 0.08128871716652428,
"volume": 873.4299479047346,
"volume_molar": 7.408335338425041,
"formula_full": "Na11 Ti20 O40",
"formula_reduced": "Na11Ti20O40",
"formula_anonymous": "A11B20C40",
"energy": -585.67174307,
"energy_per_atom": -8.24889778971831,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -558.19174307,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.5553631,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.053000Z",
"spacegroup": 12
},
{
"id": "mp-1096568",
"created_at": "2022-09-04T14:39:22.973876Z",
"structure_string": "Li1 Cu2 Au1\n1.0\n-4.909503 5.057981 7.135410\n4.909503 -5.057981 7.135410\n4.909503 5.057981 -7.135410\nLi Cu Au\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.252387 0.252387 Cu\n0.000000 0.747613 0.747613 Cu\n0.000000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Cu",
"Au"
],
"chemical_system": "Au-Cu-Li",
"density": 0.775501921757347,
"density_atomic": 0.005643731498740611,
"volume": 708.7509391424084,
"volume_molar": 106.70494798244442,
"formula_full": "Li1 Cu2 Au1",
"formula_reduced": "LiCu2Au",
"formula_anonymous": "ABC2",
"energy": -7.65704213,
"energy_per_atom": -1.9142605325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.65704213,
"band_gap": 0.5611000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.25e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.054000Z",
"spacegroup": 71
},
{
"id": "mp-1222980",
"created_at": "2022-09-04T14:39:33.412625Z",
"structure_string": "Lu6 Ga6 Ni12\n1.0\n2.545968 -4.409746 0.000000\n2.545968 4.409746 0.000000\n0.000000 0.000000 16.097116\nLu Ga Ni\n6 6 12\ndirect\n0.333333 0.666667 0.966309 Lu\n0.666667 0.333333 0.033691 Lu\n0.666667 0.333333 0.460659 Lu\n0.333333 0.666667 0.539341 Lu\n0.333333 0.666667 0.742652 Lu\n0.666667 0.333333 0.257348 Lu\n0.832617 0.167383 0.869652 Ga\n0.832617 0.665234 0.869652 Ga\n0.334766 0.167383 0.869652 Ga\n0.167383 0.832617 0.130348 Ga\n0.167383 0.334766 0.130348 Ga\n0.665234 0.832617 0.130348 Ga\n0.333333 0.666667 0.254329 Ni\n0.666667 0.333333 0.745671 Ni\n0.000000 0.000000 0.252888 Ni\n0.000000 0.000000 0.747112 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.167655 0.832345 0.376050 Ni\n0.167655 0.335309 0.376050 Ni\n0.664691 0.832345 0.376050 Ni\n0.832345 0.167655 0.623950 Ni\n0.832345 0.664691 0.623950 Ni\n0.335309 0.167655 0.623950 Ni\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Lu",
"Ga",
"Ni"
],
"chemical_system": "Ga-Lu-Ni",
"density": 9.980595650860407,
"density_atomic": 0.06639978247586814,
"volume": 361.4469672204482,
"volume_molar": 9.069518807819353,
"formula_full": "Lu6 Ga6 Ni12",
"formula_reduced": "LuGaNi2",
"formula_anonymous": "ABC2",
"energy": -125.74799035,
"energy_per_atom": -5.239499597916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.74799035,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0480658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.054000Z",
"spacegroup": 164
}
]
}