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=is_gap_direct&page=12180",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12178",
"results": [
{
"id": "mp-1197857",
"created_at": "2022-09-04T14:39:35.598023Z",
"structure_string": "W8 O24\n1.0\n7.567727 0.000000 0.000000\n0.092490 7.658553 0.000000\n0.091092 0.124033 7.680777\nW O\n8 24\ndirect\n0.747741 0.015648 0.267150 W\n0.252259 0.984352 0.732850 W\n0.750202 0.516700 0.233418 W\n0.249798 0.483300 0.766582 W\n0.752223 0.018310 0.765384 W\n0.247777 0.981690 0.234616 W\n0.750147 0.518847 0.734995 W\n0.249853 0.481153 0.265005 W\n0.999857 0.029676 0.213495 O\n0.000143 0.970324 0.786505 O\n0.498551 0.530445 0.215648 O\n0.501449 0.469555 0.784352 O\n0.998025 0.467699 0.284534 O\n0.001975 0.532301 0.715466 O\n0.500112 0.968648 0.284691 O\n0.499888 0.031352 0.715309 O\n0.719291 0.257290 0.275245 O\n0.280709 0.742710 0.724755 O\n0.781634 0.757469 0.224019 O\n0.218366 0.242531 0.775981 O\n0.781166 0.257797 0.725211 O\n0.218834 0.742203 0.274789 O\n0.718408 0.757724 0.775487 O\n0.281592 0.242276 0.224513 O\n0.714528 0.035603 0.003285 O\n0.285472 0.964397 0.996715 O\n0.716099 0.535107 0.496962 O\n0.283901 0.464893 0.503038 O\n0.784937 0.484668 0.996331 O\n0.215063 0.515332 0.003669 O\n0.785949 0.984799 0.503558 O\n0.214051 0.015201 0.496442 O\n",
"nsites": 32,
"nelements": 2,
"elements": [
"W",
"O"
],
"chemical_system": "O-W",
"density": 6.918417165962395,
"density_atomic": 0.07188406746467822,
"volume": 445.16123153053195,
"volume_molar": 8.377573741161918,
"formula_full": "W8 O24",
"formula_reduced": "WO3",
"formula_anonymous": "AB3",
"energy": -292.20938888,
"energy_per_atom": -9.1315434025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.21738888,
"band_gap": 1.6735000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004298,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.789000Z",
"spacegroup": 2
},
{
"id": "mp-1035541",
"created_at": "2022-09-04T14:39:41.095715Z",
"structure_string": "Hf1 Mg14 Fe1 O16\n1.0\n8.647653 0.000000 0.000000\n0.000000 8.689691 0.000000\n-0.000000 0.000000 4.289432\nHf Mg Fe O\n1 14 1 16\ndirect\n0.000000 0.500000 -0.000000 Hf\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.233576 0.500000 Mg\n0.000000 0.766424 0.500000 Mg\n0.500000 0.247739 0.500000 Mg\n0.500000 0.752261 0.500000 Mg\n0.250465 0.000000 0.500000 Mg\n0.257689 0.500000 0.500000 Mg\n0.749535 0.000000 0.500000 Mg\n0.742311 0.500000 0.500000 Mg\n0.253891 0.240585 -0.000000 Mg\n0.253891 0.759415 -0.000000 Mg\n0.746109 0.240585 0.000000 Mg\n0.746109 0.759415 0.000000 Mg\n0.000000 0.000000 -0.000000 Fe\n0.264581 0.000000 0.000000 O\n0.254836 0.500000 0.000000 O\n0.735419 0.000000 -0.000000 O\n0.745164 0.500000 -0.000000 O\n0.248570 0.250336 0.500000 O\n0.248570 0.749664 0.500000 O\n0.751430 0.250336 0.500000 O\n0.751430 0.749664 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.264356 0.000000 O\n0.000000 0.735644 -0.000000 O\n0.500000 0.253075 -0.000000 O\n0.500000 0.746925 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Hf",
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Hf-Mg-O",
"density": 4.278940461243113,
"density_atomic": 0.09927676178383016,
"volume": 322.3312225843777,
"volume_molar": 6.066012480456292,
"formula_full": "Hf1 Mg14 Fe1 O16",
"formula_reduced": "HfMg14FeO16",
"formula_anonymous": "ABC14D16",
"energy": -211.30104942,
"energy_per_atom": -6.603157794375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.05304942,
"band_gap": 0.7208000000000006,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0491708,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.101000Z",
"spacegroup": 47
},
{
"id": "mp-1095571",
"created_at": "2022-09-04T14:39:40.669662Z",
"structure_string": "Dy2 V2 O8\n1.0\n-2.543380 2.543380 5.664749\n2.543380 -2.543380 5.664749\n2.543380 2.543380 -5.664749\nDy V O\n2 2 8\ndirect\n0.750000 0.250000 0.500000 Dy\n0.000000 0.000000 0.000000 Dy\n0.250000 0.750000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.587267 0.977164 0.903167 O\n0.073997 0.684100 0.096833 O\n0.434100 0.837267 0.110103 O\n0.727164 0.323997 0.889897 O\n0.162733 0.272836 0.596833 O\n0.676003 0.565900 0.403167 O\n0.315900 0.412733 0.389897 O\n0.022836 0.926003 0.610103 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Dy",
"V",
"O"
],
"chemical_system": "Dy-O-V",
"density": 6.286133407672643,
"density_atomic": 0.08186873493366725,
"volume": 146.57610148395227,
"volume_molar": 7.355849293236711,
"formula_full": "Dy2 V2 O8",
"formula_reduced": "DyVO4",
"formula_anonymous": "ABC4",
"energy": -105.05569407,
"energy_per_atom": -8.7546411725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.15969407,
"band_gap": 2.7788000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008879,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.159000Z",
"spacegroup": 88
},
{
"id": "mp-30247",
"created_at": "2022-09-04T14:39:35.100544Z",
"structure_string": "Mg1 H2 O2\n1.0\n1.592945 -2.759062 0.000000\n1.592945 2.759062 0.000000\n0.000000 0.000000 4.781618\nMg H O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333333 0.578699 H\n0.333333 0.666667 0.421301 H\n0.666667 0.333333 0.781776 O\n0.333333 0.666667 0.218224 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mg",
"H",
"O"
],
"chemical_system": "H-Mg-O",
"density": 2.3040776732200565,
"density_atomic": 0.11896052991802708,
"volume": 42.03074753824132,
"volume_molar": 5.062301558466254,
"formula_full": "Mg1 H2 O2",
"formula_reduced": "Mg(HO)2",
"formula_anonymous": "AB2C2",
"energy": -28.32918461,
"energy_per_atom": -5.6658369219999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.95518461,
"band_gap": 4.1797,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.651000Z",
"spacegroup": 164
},
{
"id": "mp-1520541",
"created_at": "2022-09-04T14:39:40.815688Z",
"structure_string": "Ba4 Sr4 La4 V4 O24\n1.0\n8.459768 0.000000 0.000000\n0.000000 8.476919 0.000000\n0.000000 0.000000 8.456195\nBa Sr La V O\n4 4 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.000000 -0.000000 0.500000 Sr\n0.752509 0.749548 0.751253 La\n0.247491 0.250452 0.751253 La\n0.247491 0.749548 0.248747 La\n0.752509 0.250452 0.248747 La\n0.246325 0.248448 0.250545 V\n0.753675 0.751552 0.250545 V\n0.753675 0.248448 0.749455 V\n0.246325 0.751552 0.749455 V\n0.025199 0.210788 0.281093 O\n0.974801 0.789212 0.281093 O\n0.974801 0.210788 0.718907 O\n0.025199 0.789212 0.718907 O\n0.278324 0.026611 0.212644 O\n0.278324 0.973389 0.787356 O\n0.721676 0.973389 0.212644 O\n0.721676 0.026611 0.787356 O\n0.213047 0.283545 0.028035 O\n0.786953 0.283545 0.971965 O\n0.213047 0.716455 0.971965 O\n0.786953 0.716455 0.028035 O\n0.472128 0.273538 0.229799 O\n0.527872 0.726462 0.229799 O\n0.527872 0.273538 0.770201 O\n0.472128 0.726462 0.770201 O\n0.217460 0.474591 0.279767 O\n0.217460 0.525409 0.720233 O\n0.782540 0.525409 0.279767 O\n0.782540 0.474591 0.720233 O\n0.270193 0.226331 0.474739 O\n0.729807 0.226331 0.525261 O\n0.270193 0.773669 0.525261 O\n0.729807 0.773669 0.474739 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"La",
"V",
"O"
],
"chemical_system": "Ba-La-O-Sr-V",
"density": 5.594745220053924,
"density_atomic": 0.06596119508507034,
"volume": 606.4171509993397,
"volume_molar": 9.129823606490495,
"formula_full": "Ba4 Sr4 La4 V4 O24",
"formula_reduced": "BaSrLaVO6",
"formula_anonymous": "ABCDE6",
"energy": -312.55944583,
"energy_per_atom": -7.81398614575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.27144583,
"band_gap": 1.7227,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.372000Z",
"spacegroup": 16
},
{
"id": "mp-558867",
"created_at": "2022-09-04T14:39:35.613805Z",
"structure_string": "H56 Cl8 O56\n1.0\n8.429691 0.000000 0.000000\n0.000000 10.225571 0.000000\n0.000000 0.000000 13.605105\nH Cl O\n56 8 56\ndirect\n0.905779 0.175340 0.571658 H\n0.566227 0.564450 0.762825 H\n0.566227 0.064450 0.737175 H\n0.690869 0.559667 0.611447 H\n0.447577 0.610688 0.357997 H\n0.486502 0.226233 0.656565 H\n0.066227 0.935550 0.762825 H\n0.933773 0.064450 0.237175 H\n0.447577 0.110688 0.142003 H\n0.957387 0.034792 0.123636 H\n0.542613 0.534792 0.876364 H\n0.784483 0.461646 0.680168 H\n0.690869 0.059667 0.888553 H\n0.094221 0.324660 0.071658 H\n0.042613 0.965208 0.876364 H\n0.094221 0.824660 0.428342 H\n0.284483 0.038354 0.680168 H\n0.552423 0.889312 0.857997 H\n0.215517 0.538354 0.319832 H\n0.957387 0.534792 0.376364 H\n0.933773 0.564450 0.262825 H\n0.486502 0.726233 0.843435 H\n0.013498 0.226233 0.156565 H\n0.309131 0.940333 0.111447 H\n0.066227 0.435550 0.737175 H\n0.457387 0.465208 0.123636 H\n0.809131 0.559667 0.111447 H\n0.513498 0.773767 0.343435 H\n0.594221 0.675340 0.428342 H\n0.042613 0.465208 0.623636 H\n0.190869 0.440333 0.888553 H\n0.013498 0.726233 0.343435 H\n0.433773 0.435550 0.237175 H\n0.986502 0.273767 0.656565 H\n0.947577 0.389312 0.142003 H\n0.809131 0.059667 0.388553 H\n0.190869 0.940333 0.611447 H\n0.513498 0.273767 0.156565 H\n0.715517 0.961646 0.319832 H\n0.215517 0.038354 0.180168 H\n0.715517 0.461646 0.180168 H\n0.405779 0.324660 0.571658 H\n0.784483 0.961646 0.819832 H\n0.309131 0.440333 0.388553 H\n0.947577 0.889312 0.357997 H\n0.052423 0.110688 0.642003 H\n0.986502 0.773767 0.843435 H\n0.405779 0.824660 0.928342 H\n0.052423 0.610688 0.857997 H\n0.284483 0.538354 0.819832 H\n0.905779 0.675340 0.928342 H\n0.542613 0.034792 0.623636 H\n0.433773 0.935550 0.262825 H\n0.552423 0.389312 0.642003 H\n0.594221 0.175340 0.071658 H\n0.457387 0.965208 0.376364 H\n0.738428 0.821710 0.579556 Cl\n0.761572 0.821710 0.079556 Cl\n0.238428 0.178290 0.920444 Cl\n0.261572 0.678290 0.079556 Cl\n0.738428 0.321710 0.920444 Cl\n0.261572 0.178290 0.420444 Cl\n0.761572 0.321710 0.420444 Cl\n0.238428 0.678290 0.579556 Cl\n0.000036 0.087406 0.178857 O\n0.500035 0.912594 0.321143 O\n0.231573 0.304292 0.975898 O\n0.731573 0.695708 0.524102 O\n0.709671 0.795273 0.682613 O\n0.884746 0.408228 0.460220 O\n0.957867 0.675964 0.862356 O\n0.209671 0.204727 0.817387 O\n0.231573 0.804292 0.524102 O\n0.106778 0.619823 0.065397 O\n0.115254 0.591772 0.539780 O\n0.176472 0.006524 0.663788 O\n0.042133 0.324036 0.137644 O\n0.893222 0.880177 0.565397 O\n0.393222 0.119823 0.934603 O\n0.823528 0.493476 0.163788 O\n0.323528 0.506524 0.336212 O\n0.499964 0.587406 0.821143 O\n0.268427 0.304292 0.475898 O\n0.893222 0.380177 0.934603 O\n0.676472 0.493476 0.663788 O\n0.106778 0.119823 0.434603 O\n0.884746 0.908228 0.039780 O\n0.268427 0.804292 0.024102 O\n0.790329 0.295273 0.317387 O\n0.709671 0.295273 0.817387 O\n0.542133 0.675964 0.362356 O\n0.323528 0.006524 0.163788 O\n0.615254 0.408228 0.960220 O\n0.115254 0.091772 0.960220 O\n0.606778 0.380177 0.434603 O\n0.999965 0.412594 0.678857 O\n0.823528 0.993476 0.336212 O\n0.457867 0.324036 0.637644 O\n0.676472 0.993476 0.836212 O\n0.384746 0.091772 0.460220 O\n0.290329 0.704727 0.182613 O\n0.000036 0.587406 0.321143 O\n0.957867 0.175964 0.637644 O\n0.999965 0.912594 0.821143 O\n0.290329 0.204727 0.317387 O\n0.731573 0.195708 0.975898 O\n0.768427 0.695708 0.024102 O\n0.393222 0.619823 0.565397 O\n0.384746 0.591772 0.039780 O\n0.209671 0.704727 0.682613 O\n0.500035 0.412594 0.178857 O\n0.790329 0.795273 0.182613 O\n0.176472 0.506524 0.836212 O\n0.042133 0.824036 0.362356 O\n0.457867 0.824036 0.862356 O\n0.499964 0.087406 0.678857 O\n0.615254 0.908228 0.539780 O\n0.606778 0.880177 0.065397 O\n0.768427 0.195708 0.475898 O\n0.542133 0.175964 0.137644 O\n",
"nsites": 120,
"nelements": 3,
"elements": [
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O",
"density": 1.750164048100765,
"density_atomic": 0.10232461617977942,
"volume": 1172.7383349199745,
"volume_molar": 5.885329439613424,
"formula_full": "H56 Cl8 O56",
"formula_reduced": "H7ClO7",
"formula_anonymous": "AB7C7",
"energy": -603.30640912,
"energy_per_atom": -5.027553409333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -564.83440912,
"band_gap": 5.229,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004595,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.678000Z",
"spacegroup": 61
},
{
"id": "mp-757203",
"created_at": "2022-09-04T14:39:34.412323Z",
"structure_string": "Na2 P2 H8 S2 O16\n1.0\n6.845333 0.000000 0.000000\n0.000000 5.472811 0.000000\n0.000000 0.833503 8.781412\nNa P H S O\n2 2 8 2 16\ndirect\n0.860416 0.986967 0.445727 Na\n0.360416 0.013033 0.554273 Na\n0.119549 0.881534 0.878323 P\n0.619549 0.118466 0.121677 P\n0.503873 0.913023 0.931478 H\n0.419834 0.845965 0.249161 H\n0.914023 0.571779 0.861188 H\n0.389873 0.548309 0.778090 H\n0.889873 0.451691 0.221910 H\n0.414023 0.428221 0.138812 H\n0.919834 0.154035 0.750839 H\n0.003873 0.086977 0.068522 H\n0.136040 0.541378 0.361354 S\n0.636040 0.458622 0.638646 S\n0.628061 0.948179 0.989788 O\n0.512072 0.986101 0.265689 O\n0.327316 0.824449 0.831859 O\n0.634034 0.715359 0.577673 O\n0.003600 0.645029 0.935615 O\n0.139292 0.720288 0.474473 O\n0.934386 0.596786 0.277216 O\n0.294509 0.595372 0.247249 O\n0.794509 0.404628 0.752751 O\n0.434386 0.403214 0.722784 O\n0.639292 0.279712 0.525527 O\n0.503600 0.354971 0.064385 O\n0.134034 0.284641 0.422327 O\n0.827316 0.175551 0.168141 O\n0.012072 0.013899 0.734311 O\n0.128061 0.051821 0.010212 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Na",
"P",
"H",
"S",
"O"
],
"chemical_system": "H-Na-O-P-S",
"density": 2.2012873477854527,
"density_atomic": 0.0911909775007448,
"volume": 328.9799147043355,
"volume_molar": 6.603877845207674,
"formula_full": "Na2 P2 H8 S2 O16",
"formula_reduced": "NaPH4SO8",
"formula_anonymous": "ABCD4E8",
"energy": -184.78337359,
"energy_per_atom": -6.159445786333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.79137359,
"band_gap": 5.6859,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.064000Z",
"spacegroup": 4
},
{
"id": "mp-778379",
"created_at": "2022-09-04T14:39:41.459797Z",
"structure_string": "Tb16 W8 O48\n1.0\n5.633012 0.000000 0.000000\n0.000000 10.671040 0.000000\n0.000000 0.000000 16.214305\nTb W O\n16 8 48\ndirect\n0.898758 0.641884 0.061848 Tb\n0.398758 0.858116 0.061848 Tb\n0.948974 0.854829 0.230549 Tb\n0.448974 0.645171 0.230549 Tb\n0.948974 0.354829 0.269451 Tb\n0.448974 0.145171 0.269451 Tb\n0.398758 0.358116 0.438152 Tb\n0.898758 0.141884 0.438152 Tb\n0.101242 0.858116 0.561848 Tb\n0.601242 0.641884 0.561848 Tb\n0.551026 0.854829 0.730549 Tb\n0.051026 0.645171 0.730549 Tb\n0.551026 0.354829 0.769451 Tb\n0.051026 0.145171 0.769451 Tb\n0.101242 0.358116 0.938152 Tb\n0.601242 0.141884 0.938152 Tb\n0.389409 0.379068 0.119874 W\n0.889409 0.120932 0.119874 W\n0.389409 0.879068 0.380126 W\n0.889409 0.620932 0.380126 W\n0.110591 0.379068 0.619874 W\n0.610591 0.120932 0.619874 W\n0.110591 0.879068 0.880126 W\n0.610591 0.620932 0.880126 W\n0.919294 0.215526 0.022254 O\n0.419294 0.284474 0.022254 O\n0.122906 0.458493 0.072347 O\n0.622906 0.041507 0.072347 O\n0.094216 0.988794 0.106868 O\n0.594216 0.511206 0.106868 O\n0.675632 0.769962 0.146549 O\n0.175632 0.730038 0.146549 O\n0.658757 0.268878 0.170711 O\n0.158757 0.231122 0.170711 O\n0.816547 0.059291 0.230978 O\n0.316547 0.440709 0.230978 O\n0.316547 0.940709 0.269022 O\n0.816547 0.559291 0.269022 O\n0.658757 0.768878 0.329289 O\n0.158757 0.731122 0.329289 O\n0.675632 0.269962 0.353451 O\n0.175632 0.230038 0.353451 O\n0.094216 0.488794 0.393132 O\n0.594216 0.011206 0.393132 O\n0.122906 0.958493 0.427653 O\n0.622906 0.541507 0.427653 O\n0.419294 0.784474 0.477746 O\n0.919294 0.715526 0.477746 O\n0.080706 0.284474 0.522254 O\n0.580706 0.215526 0.522254 O\n0.377094 0.458493 0.572347 O\n0.877094 0.041507 0.572347 O\n0.405784 0.988794 0.606868 O\n0.905784 0.511206 0.606868 O\n0.824368 0.769962 0.646549 O\n0.324368 0.730038 0.646549 O\n0.841243 0.268878 0.670711 O\n0.341243 0.231122 0.670711 O\n0.183453 0.440709 0.730978 O\n0.683453 0.059291 0.730978 O\n0.183453 0.940709 0.769022 O\n0.683453 0.559291 0.769022 O\n0.841243 0.768878 0.829289 O\n0.341243 0.731122 0.829289 O\n0.824368 0.269962 0.853451 O\n0.324368 0.230038 0.853451 O\n0.405784 0.488794 0.893132 O\n0.905784 0.011206 0.893132 O\n0.377094 0.958493 0.927653 O\n0.877094 0.541507 0.927653 O\n0.080706 0.784474 0.977746 O\n0.580706 0.715526 0.977746 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Tb",
"W",
"O"
],
"chemical_system": "O-Tb-W",
"density": 8.146427645870666,
"density_atomic": 0.07387316974448348,
"volume": 974.6434361627842,
"volume_molar": 8.151999949142168,
"formula_full": "Tb16 W8 O48",
"formula_reduced": "Tb2WO6",
"formula_anonymous": "AB2C6",
"energy": -653.2076615799999,
"energy_per_atom": -9.072328633055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -584.72766158,
"band_gap": 2.9538,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002598,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.336000Z",
"spacegroup": 61
},
{
"id": "mp-15994",
"created_at": "2022-09-04T14:39:36.616565Z",
"structure_string": "Hg8 P16 O48\n1.0\n7.311529 0.000000 0.000000\n0.000000 9.989835 0.000000\n0.000000 0.000000 14.002874\nHg P O\n8 16 48\ndirect\n0.541082 0.995926 0.293882 Hg\n0.041082 0.504074 0.706118 Hg\n0.458918 0.495926 0.206118 Hg\n0.958918 0.004074 0.793882 Hg\n0.458918 0.004074 0.706118 Hg\n0.958918 0.495926 0.293882 Hg\n0.541082 0.504074 0.793882 Hg\n0.041082 0.995926 0.206118 Hg\n0.074941 0.297879 0.097780 P\n0.574941 0.202121 0.902220 P\n0.925059 0.797879 0.402220 P\n0.425059 0.702121 0.597780 P\n0.925059 0.702121 0.902220 P\n0.425059 0.797879 0.097780 P\n0.074941 0.202121 0.597780 P\n0.574941 0.297879 0.402220 P\n0.680989 0.214636 0.103263 P\n0.180989 0.285364 0.896737 P\n0.319011 0.714636 0.396737 P\n0.819011 0.785364 0.603263 P\n0.319011 0.785364 0.896737 P\n0.819011 0.714636 0.103263 P\n0.680989 0.285364 0.603263 P\n0.180989 0.214636 0.396737 P\n0.651386 0.141582 0.000908 O\n0.151386 0.358418 0.999092 O\n0.348614 0.641582 0.499092 O\n0.848614 0.858418 0.500908 O\n0.348614 0.858418 0.999092 O\n0.848614 0.641582 0.000908 O\n0.651386 0.358418 0.500908 O\n0.151386 0.141582 0.499092 O\n0.856038 0.310406 0.085946 O\n0.356038 0.189594 0.914054 O\n0.143962 0.810406 0.414054 O\n0.643962 0.689594 0.585946 O\n0.143962 0.689594 0.914054 O\n0.643962 0.810406 0.085946 O\n0.856038 0.189594 0.585946 O\n0.356038 0.310406 0.414054 O\n0.133808 0.153947 0.105025 O\n0.130605 0.397386 0.174273 O\n0.633808 0.346053 0.894975 O\n0.366192 0.846053 0.605025 O\n0.866192 0.846053 0.894975 O\n0.366192 0.653947 0.105025 O\n0.133808 0.346053 0.605025 O\n0.633808 0.153947 0.394975 O\n0.019015 0.302132 0.377516 O\n0.519015 0.197868 0.622484 O\n0.980985 0.802132 0.122484 O\n0.480985 0.697868 0.877516 O\n0.980985 0.697868 0.622484 O\n0.480985 0.802132 0.377516 O\n0.019015 0.197868 0.877516 O\n0.519015 0.302132 0.122484 O\n0.230867 0.105241 0.326804 O\n0.730868 0.394759 0.673196 O\n0.769132 0.605241 0.173196 O\n0.269132 0.894759 0.826804 O\n0.769132 0.894759 0.673196 O\n0.269132 0.605241 0.326804 O\n0.230867 0.394759 0.826804 O\n0.730868 0.105241 0.173196 O\n0.630605 0.397386 0.325727 O\n0.130605 0.102614 0.674273 O\n0.369395 0.897386 0.174273 O\n0.869395 0.602614 0.825727 O\n0.369395 0.602614 0.674273 O\n0.869395 0.897386 0.325727 O\n0.630605 0.102614 0.825727 O\n0.866192 0.653947 0.394975 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Hg",
"P",
"O"
],
"chemical_system": "Hg-O-P",
"density": 4.656779085263604,
"density_atomic": 0.07039613142558727,
"volume": 1022.7834760509263,
"volume_molar": 8.554647305251066,
"formula_full": "Hg8 P16 O48",
"formula_reduced": "Hg(PO3)2",
"formula_anonymous": "AB2C6",
"energy": -484.92697199,
"energy_per_atom": -6.7350968331944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -451.9509719900001,
"band_gap": 2.5782000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013308,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.380000Z",
"spacegroup": 61
},
{
"id": "mp-1235135",
"created_at": "2022-09-04T14:39:40.965078Z",
"structure_string": "Li1 Fe6 O4 F8\n1.0\n-5.083201 5.087332 3.095440\n-0.145714 4.954353 -3.119782\n-4.906445 0.168371 -3.085783\nLi Fe O F\n1 6 4 8\ndirect\n0.901689 0.080475 0.603248 Li\n0.839951 0.612662 0.673331 Fe\n0.657874 0.362240 0.292192 Fe\n0.333261 0.693680 0.648791 Fe\n0.171439 0.339853 0.352597 Fe\n0.497266 0.983160 0.019048 Fe\n0.008028 0.977370 0.031674 Fe\n0.330057 0.992731 0.350527 O\n0.666100 0.656189 0.000995 O\n0.000563 0.272678 0.704941 O\n0.000629 0.679366 0.327856 O\n0.666280 0.053163 0.620305 F\n0.333813 0.376233 0.962543 F\n0.312594 0.912128 0.897349 F\n0.965719 0.232103 0.254048 F\n0.637972 0.558639 0.565492 F\n0.023772 0.761974 0.764484 F\n0.361543 0.435375 0.435975 F\n0.691450 0.103313 0.077941 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 4.1035976769372455,
"density_atomic": 0.08414694025407035,
"volume": 225.7954946743406,
"volume_molar": 7.156696062645839,
"formula_full": "Li1 Fe6 O4 F8",
"formula_reduced": "LiFe6(OF2)4",
"formula_anonymous": "AB4C6D8",
"energy": -129.83955749,
"energy_per_atom": -6.833660920526316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.85955749,
"band_gap": 1.6389999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 27.000081,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.543000Z",
"spacegroup": 1
},
{
"id": "mp-532701",
"created_at": "2022-09-04T14:39:41.604395Z",
"structure_string": "Na6 Mg6 In2 S12 O48\n1.0\n7.654019 -0.018025 4.733094\n2.629985 7.186096 4.730794\n-0.057134 -0.045576 18.013886\nNa Mg In S O\n6 6 2 12 48\ndirect\n0.999666 0.997913 0.000849 Na\n0.020339 0.003623 0.492086 Na\n0.496472 0.523694 0.237491 Na\n0.594685 0.241248 0.441779 Na\n0.469560 0.499942 0.761391 Na\n0.874460 0.598030 0.620495 Na\n0.349570 0.350120 0.180456 Mg\n0.145981 0.141206 0.574154 Mg\n0.357134 0.352231 0.675412 Mg\n0.649003 0.656546 0.324390 Mg\n0.856595 0.847513 0.418851 Mg\n0.646054 0.647114 0.825579 Mg\n0.148009 0.146061 0.075451 In\n0.850042 0.849641 0.926025 In\n0.047643 0.746275 0.226109 S\n0.455791 0.051621 0.374826 S\n0.745234 0.451649 0.024616 S\n0.250304 0.545520 0.478008 S\n0.547640 0.951474 0.127804 S\n0.046035 0.746726 0.722788 S\n0.949186 0.251972 0.276081 S\n0.451520 0.048776 0.873079 S\n0.750040 0.450697 0.524356 S\n0.253981 0.545182 0.977046 S\n0.543174 0.952809 0.626352 S\n0.958731 0.249917 0.771401 S\n0.970356 0.215442 0.198465 O\n0.207414 0.398543 0.985251 O\n0.400843 0.968147 0.104509 O\n0.107088 0.291250 0.256011 O\n0.293124 0.497570 0.057247 O\n0.061779 0.910273 0.136285 O\n0.498984 0.111488 0.148160 O\n0.225906 0.590288 0.212816 O\n0.280978 0.067891 0.456043 O\n0.989568 0.209728 0.693790 O\n0.432017 0.226978 0.294752 O\n0.587403 0.424834 0.111502 O\n0.218484 0.382198 0.495691 O\n0.082289 0.716084 0.468823 O\n0.388754 0.988338 0.604712 O\n0.112893 0.292340 0.754313 O\n0.909995 0.274957 0.030368 O\n0.412343 0.568389 0.390584 O\n0.286378 0.516370 0.556596 O\n0.574960 0.775888 0.206408 O\n0.064371 0.910736 0.637352 O\n0.724497 0.939495 0.045203 O\n0.513029 0.109235 0.645110 O\n0.221700 0.587146 0.713514 O\n0.770187 0.408960 0.291466 O\n0.499640 0.892942 0.353627 O\n0.273966 0.060324 0.954947 O\n0.928632 0.087360 0.363234 O\n0.425807 0.224709 0.794835 O\n0.704249 0.485732 0.447381 O\n0.590404 0.430940 0.612704 O\n0.090178 0.723389 0.969436 O\n0.894109 0.700727 0.245130 O\n0.608833 0.025215 0.396820 O\n0.913281 0.276848 0.533264 O\n0.794670 0.607503 0.506471 O\n0.412419 0.571239 0.889447 O\n0.571791 0.773245 0.704948 O\n0.017373 0.796716 0.299908 O\n0.721228 0.930553 0.544042 O\n0.781680 0.412856 0.781378 O\n0.500271 0.890081 0.851381 O\n0.937269 0.088743 0.860721 O\n0.706600 0.500762 0.943776 O\n0.890771 0.703648 0.740091 O\n0.597011 0.029028 0.898133 O\n0.790866 0.598544 0.016868 O\n0.013762 0.786827 0.802111 O\n",
"nsites": 74,
"nelements": 5,
"elements": [
"Na",
"Mg",
"In",
"S",
"O"
],
"chemical_system": "In-Mg-Na-O-S",
"density": 2.781475058368906,
"density_atomic": 0.07439473118815436,
"volume": 994.694097527471,
"volume_molar": 8.094848470880537,
"formula_full": "Na6 Mg6 In2 S12 O48",
"formula_reduced": "Na3Mg3In(SO4)6",
"formula_anonymous": "AB3C3D6E24",
"energy": -477.12595207,
"energy_per_atom": -6.447648000945946,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -444.14995207,
"band_gap": 3.7666,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007534,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.348000Z",
"spacegroup": 1
},
{
"id": "mp-23487",
"created_at": "2022-09-04T14:39:34.433416Z",
"structure_string": "K4 I4 O12\n1.0\n7.788233 0.000000 0.000000\n-2.522871 7.371792 0.000000\n-2.509334 -3.529574 6.476390\nK I O\n4 4 12\ndirect\n0.529307 0.493215 0.500965 K\n0.014569 0.513647 0.001634 K\n0.011483 0.997623 0.506800 K\n0.509516 0.000213 0.019873 K\n0.017658 0.494398 0.491571 I\n0.507455 0.494284 0.997002 I\n0.506991 0.988412 0.508298 I\n0.999082 0.002241 0.001065 I\n0.854940 0.537688 0.297008 O\n0.814629 0.287783 0.488390 O\n0.102249 0.340827 0.338743 O\n0.349733 0.284655 0.028044 O\n0.552402 0.346618 0.794228 O\n0.304940 0.535680 0.843648 O\n0.340327 0.842331 0.587594 O\n0.547561 0.786740 0.351605 O\n0.843832 0.079704 0.840418 O\n0.990912 0.790683 0.798404 O\n0.808679 0.850799 0.056371 O\n0.311637 0.991558 0.300840 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"K",
"I",
"O"
],
"chemical_system": "I-K-O",
"density": 3.8227846064218154,
"density_atomic": 0.05378795012702293,
"volume": 371.83049275477134,
"volume_molar": 11.196077831146965,
"formula_full": "K4 I4 O12",
"formula_reduced": "KIO3",
"formula_anonymous": "ABC3",
"energy": -97.32952136,
"energy_per_atom": -4.866476068,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.08552136,
"band_gap": 2.7868000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000951,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.503000Z",
"spacegroup": 1
}
]
}