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_theoretical&page=12166",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12164",
"results": [
{
"id": "mp-1193610",
"created_at": "2022-09-04T14:48:15.985302Z",
"structure_string": "Cs2 Tl2 S4 O20\n1.0\n7.614192 4.742830 0.000000\n-7.614192 4.742830 0.000000\n0.000000 2.157026 6.972124\nCs Tl S O\n2 2 4 20\ndirect\n0.387460 0.612540 0.250000 Cs\n0.612540 0.387460 0.750000 Cs\n0.808101 0.191899 0.250000 Tl\n0.191899 0.808101 0.750000 Tl\n0.896307 0.609292 0.188703 S\n0.390708 0.103693 0.311297 S\n0.103693 0.390708 0.811297 S\n0.609292 0.896307 0.688703 S\n0.782716 0.584774 0.059112 O\n0.415226 0.217284 0.440888 O\n0.217284 0.415226 0.940888 O\n0.584774 0.782716 0.559112 O\n0.080554 0.680604 0.078502 O\n0.319396 0.919446 0.421498 O\n0.919446 0.319396 0.921498 O\n0.680604 0.080554 0.578502 O\n0.878111 0.715789 0.316376 O\n0.284211 0.121889 0.183624 O\n0.121889 0.284211 0.683624 O\n0.715789 0.878111 0.816376 O\n0.851242 0.439163 0.325324 O\n0.560837 0.148758 0.174676 O\n0.148758 0.560837 0.674676 O\n0.439163 0.851242 0.825324 O\n0.036989 0.198655 0.339882 O\n0.801345 0.963011 0.160118 O\n0.963011 0.801345 0.660118 O\n0.198655 0.036989 0.839882 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Cs",
"Tl",
"S",
"O"
],
"chemical_system": "Cs-O-S-Tl",
"density": 3.7025837082029764,
"density_atomic": 0.055603425961050515,
"volume": 503.56609356433614,
"volume_molar": 10.83052106217058,
"formula_full": "Cs2 Tl2 S4 O20",
"formula_reduced": "CsTl(SO5)2",
"formula_anonymous": "ABC2D10",
"energy": -158.03422083,
"energy_per_atom": -5.644079315357144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.29422083,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9522109,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:45.836000Z",
"spacegroup": 15
},
{
"id": "mp-1197932",
"created_at": "2022-09-04T14:48:16.029559Z",
"structure_string": "Pr28 Ru12\n1.0\n6.723596 0.000000 0.000000\n0.000000 7.456414 0.000000\n0.000000 0.000000 23.498161\nPr Ru\n28 12\ndirect\n0.318615 0.820877 0.174467 Pr\n0.181385 0.320877 0.325533 Pr\n0.681385 0.179123 0.674467 Pr\n0.818615 0.679123 0.825533 Pr\n0.681385 0.179123 0.825533 Pr\n0.818615 0.679123 0.674467 Pr\n0.318615 0.820877 0.325533 Pr\n0.181385 0.320877 0.174467 Pr\n0.319953 0.827946 0.022795 Pr\n0.180047 0.327946 0.477205 Pr\n0.680047 0.172054 0.522795 Pr\n0.819953 0.672054 0.977205 Pr\n0.680047 0.172054 0.977205 Pr\n0.819953 0.672054 0.522795 Pr\n0.319953 0.827946 0.477205 Pr\n0.180047 0.327946 0.022795 Pr\n0.862139 0.676441 0.250000 Pr\n0.637861 0.176441 0.250000 Pr\n0.137861 0.323559 0.750000 Pr\n0.362139 0.823559 0.750000 Pr\n0.853554 0.955276 0.115186 Pr\n0.646446 0.455276 0.384814 Pr\n0.146446 0.044724 0.615186 Pr\n0.353554 0.544724 0.884814 Pr\n0.146446 0.044724 0.884814 Pr\n0.353554 0.544724 0.615186 Pr\n0.853554 0.955276 0.384814 Pr\n0.646446 0.455276 0.115186 Pr\n0.467803 0.525745 0.250000 Ru\n0.032197 0.025745 0.250000 Ru\n0.532197 0.474255 0.750000 Ru\n0.967803 0.974255 0.750000 Ru\n0.032482 0.615967 0.095635 Ru\n0.467518 0.115967 0.404365 Ru\n0.967518 0.384033 0.595635 Ru\n0.532482 0.884033 0.904365 Ru\n0.967518 0.384033 0.904365 Ru\n0.532482 0.884033 0.595635 Ru\n0.032482 0.615967 0.404365 Ru\n0.467518 0.115967 0.095635 Ru\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Pr",
"Ru"
],
"chemical_system": "Pr-Ru",
"density": 7.2708693265826865,
"density_atomic": 0.03395427743547724,
"volume": 1178.0548143311648,
"volume_molar": 17.73602978724485,
"formula_full": "Pr28 Ru12",
"formula_reduced": "Pr7Ru3",
"formula_anonymous": "A3B7",
"energy": -252.86241779,
"energy_per_atom": -6.32156044475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.86241779,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0336984,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:06.056000Z",
"spacegroup": 62
},
{
"id": "mp-683995",
"created_at": "2022-09-04T14:48:16.031757Z",
"structure_string": "Re12 C56 N4 O64\n1.0\n17.733154 0.000000 0.000000\n0.000000 9.387652 0.000000\n0.000000 1.470898 14.093500\nRe C N O\n12 56 4 64\ndirect\n0.117354 0.781874 0.123402 Re\n0.089536 0.715600 0.598633 Re\n0.410464 0.715600 0.098633 Re\n0.882646 0.218126 0.876598 Re\n0.217354 0.118279 0.002358 Re\n0.589536 0.284400 0.901367 Re\n0.910464 0.284400 0.401367 Re\n0.282646 0.118279 0.502358 Re\n0.717354 0.881721 0.497642 Re\n0.617354 0.218126 0.376598 Re\n0.382646 0.781874 0.623402 Re\n0.782646 0.881721 0.997642 Re\n0.811508 0.972101 0.114976 C\n0.246792 0.195815 0.123446 C\n0.840931 0.707493 0.033330 C\n0.112772 0.014282 0.069850 C\n0.141811 0.830690 0.252909 C\n0.477030 0.792040 0.989283 C\n0.311508 0.027899 0.385024 C\n0.486593 0.784408 0.661474 C\n0.887228 0.985718 0.930150 C\n0.659208 0.351863 0.792213 C\n0.411957 0.739174 0.491729 C\n0.374358 0.575694 0.663039 C\n0.971769 0.167924 0.316016 C\n0.346787 0.605261 0.013072 C\n0.522970 0.207960 0.010717 C\n0.688492 0.972101 0.614976 C\n0.528231 0.167924 0.816016 C\n0.471769 0.832076 0.183984 C\n0.588043 0.260826 0.508271 C\n0.809296 0.805187 0.558470 C\n0.309296 0.194813 0.941530 C\n0.690704 0.805187 0.058470 C\n0.612772 0.985718 0.430150 C\n0.358189 0.830690 0.752909 C\n0.340931 0.292507 0.466670 C\n0.840792 0.351863 0.292213 C\n0.523042 0.447206 0.871747 C\n0.022970 0.792040 0.489283 C\n0.986593 0.215592 0.838526 C\n0.641811 0.169310 0.247091 C\n0.659069 0.707493 0.533330 C\n0.253208 0.195815 0.623446 C\n0.159208 0.648137 0.707787 C\n0.746792 0.804185 0.376554 C\n0.028231 0.832076 0.683984 C\n0.625642 0.424306 0.336961 C\n0.088043 0.739174 0.991729 C\n0.013407 0.784408 0.161474 C\n0.159069 0.292507 0.966670 C\n0.977030 0.207960 0.510717 C\n0.190704 0.194813 0.441530 C\n0.387228 0.014282 0.569850 C\n0.188492 0.027899 0.885024 C\n0.858189 0.169310 0.747091 C\n0.976958 0.447206 0.371747 C\n0.023042 0.552794 0.628253 C\n0.153213 0.605261 0.513072 C\n0.513407 0.215592 0.338526 C\n0.911957 0.260826 0.008271 C\n0.753208 0.804185 0.876554 C\n0.653213 0.394739 0.986928 C\n0.874358 0.424306 0.836961 C\n0.125642 0.575694 0.163039 C\n0.846787 0.394739 0.486928 C\n0.476958 0.552794 0.128253 C\n0.340792 0.648137 0.207787 C\n0.728075 0.081948 0.944628 N\n0.228075 0.918052 0.555372 N\n0.771925 0.081948 0.444628 N\n0.271925 0.918052 0.055372 N\n0.944878 0.917511 0.929550 O\n0.768920 0.757808 0.308782 O\n0.689450 0.459376 0.035301 O\n0.482929 0.545087 0.856129 O\n0.555122 0.917511 0.429550 O\n0.810550 0.459376 0.535301 O\n0.365444 0.237332 0.905947 O\n0.872082 0.546780 0.812317 O\n0.698542 0.393615 0.730627 O\n0.634556 0.762668 0.094053 O\n0.548827 0.790238 0.688472 O\n0.451173 0.209762 0.311528 O\n0.515745 0.838945 0.928155 O\n0.991943 0.897300 0.731533 O\n0.624344 0.602664 0.551325 O\n0.124344 0.397336 0.948675 O\n0.845251 0.088949 0.442700 O\n0.824503 0.030185 0.181793 O\n0.375656 0.397336 0.448675 O\n0.569501 0.293601 0.581557 O\n0.127918 0.453220 0.187683 O\n0.675497 0.030185 0.681793 O\n0.517071 0.454913 0.143871 O\n0.154349 0.855038 0.330502 O\n0.865444 0.762668 0.594053 O\n0.015745 0.161055 0.571845 O\n0.154749 0.911051 0.557300 O\n0.175497 0.969815 0.818207 O\n0.189450 0.540624 0.464699 O\n0.048827 0.209762 0.811528 O\n0.738024 0.200271 0.414790 O\n0.508057 0.897300 0.231533 O\n0.654749 0.088949 0.942700 O\n0.008057 0.102700 0.268467 O\n0.017071 0.545087 0.356129 O\n0.345651 0.855038 0.830502 O\n0.198542 0.606385 0.769373 O\n0.761976 0.200271 0.914790 O\n0.731080 0.757808 0.808782 O\n0.982929 0.454913 0.643871 O\n0.845651 0.144962 0.669498 O\n0.310550 0.540624 0.964699 O\n0.951173 0.790238 0.188472 O\n0.134556 0.237332 0.405947 O\n0.654349 0.144962 0.169498 O\n0.484255 0.161055 0.071845 O\n0.930499 0.293601 0.081557 O\n0.324503 0.969815 0.318207 O\n0.345251 0.911051 0.057300 O\n0.801458 0.393615 0.230627 O\n0.444878 0.082489 0.570450 O\n0.984255 0.838945 0.428155 O\n0.231080 0.242192 0.691218 O\n0.372082 0.453220 0.687683 O\n0.268920 0.242192 0.191218 O\n0.875656 0.602664 0.051325 O\n0.238024 0.799729 0.085210 O\n0.491943 0.102700 0.768467 O\n0.627918 0.546780 0.312317 O\n0.261976 0.799729 0.585210 O\n0.055122 0.082489 0.070450 O\n0.430499 0.706399 0.418443 O\n0.069501 0.706399 0.918443 O\n0.301458 0.606385 0.269373 O\n",
"nsites": 136,
"nelements": 4,
"elements": [
"Re",
"C",
"N",
"O"
],
"chemical_system": "C-N-O-Re",
"density": 2.8218979554626213,
"density_atomic": 0.05796650031936666,
"volume": 2346.182696052159,
"volume_molar": 10.389001797281175,
"formula_full": "Re12 C56 N4 O64",
"formula_reduced": "Re3C14NO16",
"formula_anonymous": "AB3C14D16",
"energy": -1149.49990308,
"energy_per_atom": -8.452205169705882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1104.08790308,
"band_gap": 4.1162,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011215,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:45.675000Z",
"spacegroup": 14
},
{
"id": "mp-28153",
"created_at": "2022-09-04T14:48:16.045957Z",
"structure_string": "Ca1 Au2 F12\n1.0\n5.732520 0.000000 0.000000\n0.000000 5.732520 0.000000\n0.000000 0.000000 7.739082\nCa Au F\n1 2 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.241450 Au\n0.500000 0.000000 0.758550 Au\n0.500000 0.000000 0.012107 F\n0.000000 0.500000 0.987893 F\n0.500000 0.000000 0.509567 F\n0.222453 0.757302 0.226642 F\n0.757302 0.777547 0.773358 F\n0.242698 0.222453 0.773358 F\n0.777547 0.242698 0.226642 F\n0.222453 0.242698 0.226642 F\n0.242698 0.777547 0.773358 F\n0.757302 0.222453 0.773358 F\n0.777547 0.757302 0.226642 F\n0.000000 0.500000 0.490433 F\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ca",
"Au",
"F"
],
"chemical_system": "Au-Ca-F",
"density": 4.322362807980768,
"density_atomic": 0.05898079927493607,
"volume": 254.32005304096074,
"volume_molar": 10.210341050022212,
"formula_full": "Ca1 Au2 F12",
"formula_reduced": "Ca(AuF6)2",
"formula_anonymous": "AB2C12",
"energy": -58.4631871,
"energy_per_atom": -3.8975458066666664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.9191871,
"band_gap": 1.5298999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.05e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:51.668000Z",
"spacegroup": 115
},
{
"id": "mp-21590",
"created_at": "2022-09-04T14:48:16.117371Z",
"structure_string": "Na12 Fe4 C8 S2 O32\n1.0\n0.000000 7.058822 7.058822\n7.058822 0.000000 7.058822\n7.058822 7.058822 0.000000\nNa Fe C S O\n12 4 8 2 32\ndirect\n0.033653 0.033653 0.466347 Na\n0.466347 0.033653 0.466347 Na\n0.466347 0.033653 0.033653 Na\n0.033653 0.466347 0.466347 Na\n0.033653 0.466347 0.033653 Na\n0.466347 0.466347 0.033653 Na\n0.783653 0.783653 0.216347 Na\n0.783653 0.216347 0.783653 Na\n0.783653 0.216347 0.216347 Na\n0.216347 0.216347 0.783653 Na\n0.216347 0.783653 0.216347 Na\n0.216347 0.783653 0.783653 Na\n0.625000 0.625000 0.625000 Fe\n0.625000 0.625000 0.125000 Fe\n0.125000 0.625000 0.625000 Fe\n0.625000 0.125000 0.625000 Fe\n0.844447 0.844447 0.466660 C\n0.405553 0.405553 0.783340 C\n0.405553 0.405553 0.405553 C\n0.783340 0.405553 0.405553 C\n0.405553 0.783340 0.405553 C\n0.844447 0.844447 0.844447 C\n0.466660 0.844447 0.844447 C\n0.844447 0.466660 0.844447 C\n0.000000 0.000000 0.000000 S\n0.250000 0.250000 0.250000 S\n0.785708 0.429306 0.264012 O\n0.429306 0.785708 0.520974 O\n0.264012 0.785708 0.429306 O\n0.520974 0.785708 0.264012 O\n0.820694 0.985988 0.464292 O\n0.464292 0.729026 0.820694 O\n0.985988 0.820694 0.729026 O\n0.729026 0.985988 0.820694 O\n0.429306 0.520974 0.264012 O\n0.785708 0.264012 0.520974 O\n0.264012 0.520974 0.785708 O\n0.816226 0.061258 0.061258 O\n0.520974 0.429306 0.785708 O\n0.785708 0.520974 0.429306 O\n0.429306 0.264012 0.785708 O\n0.520974 0.264012 0.429306 O\n0.188742 0.433774 0.188742 O\n0.433774 0.188742 0.188742 O\n0.729026 0.820694 0.464292 O\n0.188742 0.188742 0.433774 O\n0.061258 0.816226 0.061258 O\n0.188742 0.188742 0.188742 O\n0.061258 0.061258 0.061258 O\n0.061258 0.061258 0.816226 O\n0.729026 0.464292 0.985988 O\n0.985988 0.464292 0.820694 O\n0.820694 0.464292 0.729026 O\n0.464292 0.820694 0.985988 O\n0.820694 0.729026 0.985988 O\n0.464292 0.985988 0.729026 O\n0.985988 0.729026 0.464292 O\n0.264012 0.429306 0.520974 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Na",
"Fe",
"C",
"S",
"O"
],
"chemical_system": "C-Fe-Na-O-S",
"density": 2.7653334886454255,
"density_atomic": 0.08245202118639475,
"volume": 703.4393962142249,
"volume_molar": 7.3038121726404714,
"formula_full": "Na12 Fe4 C8 S2 O32",
"formula_reduced": "Na6Fe2C4SO16",
"formula_anonymous": "AB2C4D6E16",
"energy": -407.73802892,
"energy_per_atom": -7.029966015862069,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.73002892,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0005042,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:40.629000Z",
"spacegroup": 203
},
{
"id": "mp-3447",
"created_at": "2022-09-04T14:48:16.637468Z",
"structure_string": "Th1 Cr2 Ge2\n1.0\n-2.087187 2.087187 5.321315\n2.087187 -2.087187 5.321315\n2.087187 2.087187 -5.321315\nTh Cr Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.750000 0.250000 0.500000 Cr\n0.250000 0.750000 0.500000 Cr\n0.623620 0.623620 0.000000 Ge\n0.376380 0.376380 0.000000 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Th",
"Cr",
"Ge"
],
"chemical_system": "Cr-Ge-Th",
"density": 8.61931068700193,
"density_atomic": 0.053922289366152065,
"volume": 92.72603331153415,
"volume_molar": 11.168184494370152,
"formula_full": "Th1 Cr2 Ge2",
"formula_reduced": "Th(CrGe)2",
"formula_anonymous": "AB2C2",
"energy": -37.39988947,
"energy_per_atom": -7.479977893999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.39988947,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.7289339,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:49.565000Z",
"spacegroup": 139
},
{
"id": "mp-557637",
"created_at": "2022-09-04T14:48:16.037339Z",
"structure_string": "Hg8 Se4 O12\n1.0\n-4.089763 5.455090 6.050785\n4.089763 -5.455090 6.050785\n4.089763 5.455090 -6.050785\nHg Se O\n8 4 12\ndirect\n0.438755 0.851688 0.075352 Hg\n0.223664 0.136597 0.575352 Hg\n0.438755 0.363403 0.587067 Hg\n0.561245 0.636597 0.412933 Hg\n0.776336 0.351688 0.912933 Hg\n0.561245 0.148312 0.924648 Hg\n0.776336 0.863403 0.424648 Hg\n0.223664 0.648312 0.087067 Hg\n0.836705 0.298771 0.537934 Se\n0.760837 0.798771 0.962066 Se\n0.163295 0.701229 0.462066 Se\n0.239163 0.201229 0.037934 Se\n0.353912 0.384250 0.304238 O\n0.638381 0.175069 0.463312 O\n0.080012 0.884250 0.530338 O\n0.711756 0.675069 0.036688 O\n0.361619 0.824931 0.536688 O\n0.646088 0.615750 0.695762 O\n0.646088 0.950326 0.030338 O\n0.919988 0.450326 0.804238 O\n0.080012 0.549674 0.195762 O\n0.288244 0.324931 0.963312 O\n0.353912 0.049674 0.969662 O\n0.919988 0.115750 0.469662 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Hg",
"Se",
"O"
],
"chemical_system": "Hg-O-Se",
"density": 6.4965815606769075,
"density_atomic": 0.04444669440393102,
"volume": 539.9726643760791,
"volume_molar": 13.549130797604109,
"formula_full": "Hg8 Se4 O12",
"formula_reduced": "Hg2SeO3",
"formula_anonymous": "AB2C3",
"energy": -98.04489384,
"energy_per_atom": -4.08520391,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.80089384,
"band_gap": 2.329,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015713,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:34.273000Z",
"spacegroup": 72
},
{
"id": "mp-558105",
"created_at": "2022-09-04T14:48:16.040282Z",
"structure_string": "Li4 B24 O36 F4\n1.0\n7.882700 0.000000 0.000000\n0.000000 8.651370 0.000000\n0.000000 0.000000 10.958028\nLi B O F\n4 24 36 4\ndirect\n0.237544 0.300768 0.226466 Li\n0.762456 0.699232 0.726466 Li\n0.737544 0.199232 0.226466 Li\n0.262456 0.800768 0.726466 Li\n0.871643 0.397412 0.654131 B\n0.058140 0.348449 0.486953 B\n0.594356 0.912920 0.602993 B\n0.128357 0.602588 0.154131 B\n0.363026 0.606488 0.313087 B\n0.941860 0.651551 0.986953 B\n0.046655 0.841868 0.483136 B\n0.546655 0.658132 0.483136 B\n0.636974 0.393512 0.813087 B\n0.538591 0.404051 0.394386 B\n0.905644 0.412920 0.102993 B\n0.558140 0.151551 0.486953 B\n0.371643 0.102588 0.654131 B\n0.441860 0.848449 0.986953 B\n0.953345 0.158132 0.983136 B\n0.094356 0.587080 0.602993 B\n0.136974 0.106488 0.813087 B\n0.453345 0.341868 0.983136 B\n0.628357 0.897412 0.154131 B\n0.405644 0.087080 0.102993 B\n0.038591 0.095949 0.394386 B\n0.863026 0.893512 0.313087 B\n0.961409 0.904051 0.894386 B\n0.461409 0.595949 0.894386 B\n0.749802 0.338317 0.730676 O\n0.932399 0.791486 0.395579 O\n0.632717 0.011404 0.498261 O\n0.395096 0.494498 0.977520 O\n0.935458 0.296202 0.568009 O\n0.068320 0.454452 0.163016 O\n0.931680 0.545548 0.663016 O\n0.567601 0.291486 0.895579 O\n0.432399 0.708514 0.395579 O\n0.104904 0.994498 0.477520 O\n0.897878 0.247502 0.075542 O\n0.564542 0.796202 0.068009 O\n0.895096 0.005502 0.977520 O\n0.604904 0.505502 0.477520 O\n0.750198 0.838317 0.230676 O\n0.095244 0.248217 0.390532 O\n0.404756 0.748217 0.890532 O\n0.867283 0.511404 0.998261 O\n0.435458 0.203798 0.568009 O\n0.067601 0.208514 0.895579 O\n0.064542 0.703798 0.068009 O\n0.595244 0.251783 0.390532 O\n0.914939 0.048983 0.311569 O\n0.085061 0.951017 0.811569 O\n0.414939 0.451017 0.311569 O\n0.249802 0.161683 0.730676 O\n0.585061 0.548983 0.811569 O\n0.568320 0.045548 0.163016 O\n0.102122 0.752498 0.575542 O\n0.397878 0.252498 0.075542 O\n0.602122 0.747502 0.575542 O\n0.904756 0.751783 0.890532 O\n0.132717 0.488596 0.498261 O\n0.431680 0.954452 0.663016 O\n0.250198 0.661683 0.230676 O\n0.367283 0.988596 0.998261 O\n0.728435 0.928146 0.694843 F\n0.771565 0.428146 0.194843 F\n0.228435 0.571854 0.694843 F\n0.271565 0.071854 0.194843 F\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Li",
"B",
"O",
"F"
],
"chemical_system": "B-F-Li-O",
"density": 2.086963707739641,
"density_atomic": 0.0909948099298699,
"volume": 747.2953683007624,
"volume_molar": 6.618114554710638,
"formula_full": "Li4 B24 O36 F4",
"formula_reduced": "LiB6O9F",
"formula_anonymous": "ABC6D9",
"energy": -548.6488183900001,
"energy_per_atom": -8.068364976323531,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -522.06881839,
"band_gap": 6.351800000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:05.242000Z",
"spacegroup": 33
},
{
"id": "mp-1078898",
"created_at": "2022-09-04T14:48:16.065361Z",
"structure_string": "Gd2 B4 C4\n1.0\n3.814228 0.000000 0.000000\n0.000000 3.814228 0.000000\n0.000000 0.000000 7.372613\nGd B C\n2 4 4\ndirect\n0.000000 0.000000 0.750000 Gd\n0.000000 0.000000 0.250000 Gd\n0.216645 0.500000 0.000000 B\n0.783355 0.500000 0.000000 B\n0.500000 0.216645 0.500000 B\n0.500000 0.783355 0.500000 B\n0.500000 0.186614 0.000000 C\n0.500000 0.813386 0.000000 C\n0.813386 0.500000 0.500000 C\n0.186614 0.500000 0.500000 C\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Gd",
"B",
"C"
],
"chemical_system": "B-C-Gd",
"density": 6.2822074781293695,
"density_atomic": 0.0932320561681497,
"volume": 107.25924548917371,
"volume_molar": 6.459302741471992,
"formula_full": "Gd2 B4 C4",
"formula_reduced": "Gd(BC)2",
"formula_anonymous": "AB2C2",
"energy": -94.85833567,
"energy_per_atom": -9.485833567,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.85833567,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.7405664,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:43.758000Z",
"spacegroup": 131
},
{
"id": "mp-759344",
"created_at": "2022-09-04T14:48:16.065223Z",
"structure_string": "P6 H60 N14 O24\n1.0\n6.330376 0.000000 0.000000\n0.000000 10.484597 0.000000\n0.000000 3.403343 13.615269\nP H N O\n6 60 14 24\ndirect\n0.294496 0.937403 0.699474 P\n0.197456 0.735451 0.024584 P\n0.798051 0.498093 0.660412 P\n0.298051 0.501907 0.339588 P\n0.697456 0.264549 0.975416 P\n0.794496 0.062597 0.300526 P\n0.774865 0.940208 0.511567 H\n0.702520 0.898409 0.633643 H\n0.963376 0.897161 0.597485 H\n0.133448 0.807941 0.833216 H\n0.624425 0.791348 0.812081 H\n0.169273 0.942392 0.250739 H\n0.815170 0.723904 0.896558 H\n0.777715 0.997425 0.029192 H\n0.433293 0.911171 0.254618 H\n0.791865 0.777987 0.581292 H\n0.739929 0.924053 0.151548 H\n0.554402 0.676759 0.915518 H\n0.279201 0.774766 0.564756 H\n0.286037 0.869981 0.164716 H\n0.693551 0.632130 0.824579 H\n0.591119 0.876043 0.064919 H\n0.262949 0.781915 0.284304 H\n0.853569 0.836639 0.077982 H\n0.765929 0.779456 0.343607 H\n0.455156 0.649277 0.575818 H\n0.271908 0.669469 0.485853 H\n0.228194 0.555652 0.910445 H\n0.192166 0.615473 0.605785 H\n0.772289 0.656497 0.452414 H\n0.955135 0.658262 0.364038 H\n0.139345 0.514330 0.802770 H\n0.694314 0.620042 0.346182 H\n0.048140 0.434879 0.916172 H\n0.308130 0.416694 0.883387 H\n0.628373 0.418519 0.812670 H\n0.128373 0.581481 0.187330 H\n0.808130 0.583306 0.116613 H\n0.548140 0.565121 0.083828 H\n0.194314 0.379958 0.653818 H\n0.639345 0.485670 0.197230 H\n0.455135 0.341738 0.635962 H\n0.272289 0.343503 0.547586 H\n0.692166 0.384527 0.394215 H\n0.728194 0.444348 0.089555 H\n0.771908 0.330531 0.514147 H\n0.955156 0.350723 0.424182 H\n0.265929 0.220544 0.656393 H\n0.353569 0.163361 0.922018 H\n0.762949 0.218085 0.715696 H\n0.091119 0.123957 0.935081 H\n0.193551 0.367870 0.175421 H\n0.786037 0.130019 0.835284 H\n0.779201 0.225234 0.435244 H\n0.054402 0.323241 0.084482 H\n0.239929 0.075947 0.848452 H\n0.291865 0.222013 0.418708 H\n0.933293 0.088829 0.745382 H\n0.277715 0.002575 0.970808 H\n0.315170 0.276096 0.103442 H\n0.669273 0.057608 0.749261 H\n0.124425 0.208652 0.187919 H\n0.633448 0.192059 0.166784 H\n0.463376 0.102839 0.402515 H\n0.202520 0.101591 0.366357 H\n0.274865 0.059792 0.488433 H\n0.807866 0.878247 0.581007 N\n0.673999 0.705238 0.862803 N\n0.285336 0.876436 0.238543 N\n0.742435 0.908030 0.080426 N\n0.297969 0.678197 0.557683 N\n0.796876 0.679758 0.375909 N\n0.180634 0.481692 0.876803 N\n0.680634 0.518308 0.123197 N\n0.296876 0.320242 0.624091 N\n0.797969 0.321803 0.442317 N\n0.242435 0.091970 0.919574 N\n0.785336 0.123564 0.761457 N\n0.173999 0.294762 0.137197 N\n0.307866 0.121753 0.418993 N\n0.533482 0.925806 0.723270 O\n0.249780 0.935142 0.591431 O\n0.046928 0.787539 0.936635 O\n0.175653 0.809654 0.761373 O\n0.702364 0.938970 0.273975 O\n0.327569 0.850813 0.047995 O\n0.732405 0.619530 0.578811 O\n0.232021 0.631654 0.366462 O\n0.669951 0.509044 0.755599 O\n0.052161 0.676621 0.115773 O\n0.037189 0.500266 0.682729 O\n0.850334 0.370466 0.996428 O\n0.350334 0.629534 0.003572 O\n0.537189 0.499734 0.317271 O\n0.552161 0.323379 0.884227 O\n0.169951 0.490956 0.244401 O\n0.732021 0.368346 0.633538 O\n0.232405 0.380470 0.421189 O\n0.827569 0.149187 0.952005 O\n0.202364 0.061030 0.726025 O\n0.675653 0.190346 0.238627 O\n0.546928 0.212461 0.063365 O\n0.749780 0.064858 0.408569 O\n0.033482 0.074194 0.276730 O\n",
"nsites": 104,
"nelements": 4,
"elements": [
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-P",
"density": 1.5185569227926212,
"density_atomic": 0.11508689281471042,
"volume": 903.6650261071842,
"volume_molar": 5.232690372217825,
"formula_full": "P6 H60 N14 O24",
"formula_reduced": "P3H30N7O12",
"formula_anonymous": "A3B7C12D30",
"energy": -596.20589963,
"energy_per_atom": -5.732749034903846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -574.66389963,
"band_gap": 4.743,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.44e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:52.292000Z",
"spacegroup": 4
},
{
"id": "mp-12838",
"created_at": "2022-09-04T14:48:16.068825Z",
"structure_string": "Tm6 Fe2 Si6\n1.0\n2.058454 5.172700 0.000000\n-2.058454 5.172700 0.000000\n0.000000 4.790608 12.442073\nTm Fe Si\n6 2 6\ndirect\n0.748602 0.748602 0.770180 Tm\n0.251398 0.251398 0.229820 Tm\n0.523852 0.523852 0.620559 Tm\n0.476148 0.476148 0.379441 Tm\n0.399080 0.399080 0.919101 Tm\n0.600920 0.600920 0.080899 Tm\n0.752792 0.752792 0.415269 Fe\n0.247208 0.247208 0.584731 Fe\n0.142790 0.142790 0.456699 Si\n0.857210 0.857210 0.543301 Si\n0.114748 0.114748 0.924669 Si\n0.885252 0.885252 0.075331 Si\n0.054344 0.054344 0.757997 Si\n0.945656 0.945656 0.242003 Si\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Tm",
"Fe",
"Si"
],
"chemical_system": "Fe-Si-Tm",
"density": 8.108449540095515,
"density_atomic": 0.05283805676875335,
"volume": 264.960538978018,
"volume_molar": 11.397354725507792,
"formula_full": "Tm6 Fe2 Si6",
"formula_reduced": "Tm3FeSi3",
"formula_anonymous": "AB3C3",
"energy": -86.46632982,
"energy_per_atom": -6.1761664157142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.89232982,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041174,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:03.962000Z",
"spacegroup": 12
},
{
"id": "mp-1008283",
"created_at": "2022-09-04T14:48:16.076003Z",
"structure_string": "Ba2\n1.0\n3.698491 -6.405974 0.000000\n3.698491 6.405974 0.000000\n0.000000 0.000000 4.071332\nBa\n2\ndirect\n0.666667 0.333333 0.500000 Ba\n0.333333 0.666667 0.500000 Ba\n",
"nsites": 2,
"nelements": 1,
"elements": [
"Ba"
],
"chemical_system": "Ba",
"density": 2.364061517729881,
"density_atomic": 0.01036701539390541,
"volume": 192.91955534046622,
"volume_molar": 58.08943588084487,
"formula_full": "Ba2",
"formula_reduced": "Ba",
"formula_anonymous": "A",
"energy": -2.38228657,
"energy_per_atom": -1.191143285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.38228657,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.5713263,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:52.180000Z",
"spacegroup": 191
}
]
}