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=11554",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=11552",
"results": [
{
"id": "mp-1245316",
"created_at": "2022-09-04T14:39:05.765076Z",
"structure_string": "Zn50 S50\n1.0\n13.380230 0.008801 0.345159\n0.004372 13.537010 0.527514\n0.346328 0.524718 13.438789\nZn S\n50 50\ndirect\n0.575071 0.015919 0.608607 Zn\n0.141907 0.544842 0.770166 Zn\n0.924017 0.184154 0.917832 Zn\n0.588798 0.344601 0.895973 Zn\n0.063325 0.117674 0.474432 Zn\n0.567258 0.124976 0.360925 Zn\n0.741471 0.645644 0.460960 Zn\n0.494576 0.782564 0.203021 Zn\n0.470134 0.279442 0.542305 Zn\n0.841877 0.069377 0.140644 Zn\n0.877867 0.417957 0.584286 Zn\n0.531896 0.989853 0.049669 Zn\n0.869830 0.513499 0.263594 Zn\n0.024707 0.005004 0.746442 Zn\n0.419456 0.570752 0.778701 Zn\n0.612118 0.446176 0.109225 Zn\n0.093534 0.904570 0.600970 Zn\n0.084672 0.860670 0.147934 Zn\n0.109247 0.144318 0.044699 Zn\n0.278923 0.703926 0.285481 Zn\n0.066872 0.290270 0.887028 Zn\n0.484127 0.157059 0.747787 Zn\n0.674904 0.390357 0.363835 Zn\n0.729742 0.034272 0.795599 Zn\n0.327954 0.987486 0.861882 Zn\n0.120564 0.753342 0.985538 Zn\n0.664908 0.635080 0.646725 Zn\n0.497385 0.536644 0.278814 Zn\n0.848423 0.119515 0.384565 Zn\n0.308677 0.324185 0.871082 Zn\n0.029030 0.959515 0.306760 Zn\n0.942061 0.823799 0.487414 Zn\n0.151822 0.342852 0.350143 Zn\n0.200118 0.341664 0.170801 Zn\n0.821458 0.340096 0.062049 Zn\n0.321093 0.893894 0.022508 Zn\n0.641175 0.918597 0.319645 Zn\n0.833213 0.522451 0.732520 Zn\n0.363632 0.012689 0.548573 Zn\n0.011513 0.272660 0.246253 Zn\n0.661617 0.475233 0.569561 Zn\n0.728394 0.761750 0.135545 Zn\n0.240824 0.202825 0.663439 Zn\n0.003037 0.675376 0.415106 Zn\n0.029266 0.325965 0.610071 Zn\n0.545005 0.833080 0.769715 Zn\n0.909993 0.823994 0.242273 Zn\n0.947385 0.803104 0.006634 Zn\n0.162473 0.541107 0.493259 Zn\n0.013146 0.734542 0.645945 Zn\n0.503180 0.947344 0.214789 S\n0.324865 0.165067 0.809127 S\n0.559142 0.277260 0.278304 S\n0.786165 0.185089 0.026880 S\n0.171982 0.372927 0.768241 S\n0.086094 0.989950 0.998145 S\n0.850888 0.658607 0.064759 S\n0.707787 0.433608 0.967308 S\n0.886378 0.043007 0.840220 S\n0.153566 0.643062 0.618289 S\n0.910905 0.692555 0.784145 S\n0.569495 0.666078 0.783106 S\n0.201118 0.281611 0.020331 S\n0.578856 0.741037 0.054950 S\n0.887264 0.547475 0.432447 S\n0.728006 0.073160 0.288772 S\n0.588496 0.866980 0.952685 S\n0.270412 0.679783 0.978787 S\n0.394004 0.536672 0.614777 S\n0.604817 0.168704 0.865255 S\n0.688449 0.517651 0.242002 S\n0.500500 0.427165 0.623649 S\n0.080127 0.146725 0.641282 S\n0.937686 0.401240 0.156089 S\n0.329236 0.427292 0.219859 S\n0.229673 0.925820 0.480254 S\n0.439670 0.680903 0.335852 S\n0.743981 0.345885 0.507778 S\n0.530454 0.152538 0.006869 S\n0.972577 0.556871 0.839488 S\n0.268833 0.651856 0.827306 S\n0.143538 0.941874 0.863452 S\n0.496869 0.374800 0.381534 S\n0.006376 0.110541 0.190812 S\n0.931590 0.989935 0.468766 S\n0.176640 0.375326 0.506810 S\n0.523259 0.983006 0.452662 S\n0.742775 0.777703 0.322721 S\n0.440405 0.423173 0.886217 S\n0.176860 0.031600 0.372709 S\n0.444227 0.497548 0.124415 S\n0.250698 0.842259 0.180593 S\n0.140748 0.612407 0.334177 S\n0.415598 0.943991 0.711824 S\n0.686057 0.919138 0.694716 S\n0.949083 0.659154 0.180447 S\n0.334586 0.181150 0.519266 S\n0.955843 0.242527 0.413786 S\n0.595280 0.184014 0.615916 S\n0.832720 0.903561 0.096326 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.3320509214268528,
"density_atomic": 0.04117216832233131,
"volume": 2428.825200973473,
"volume_molar": 14.626727241697543,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -328.91416191,
"energy_per_atom": -3.2891416191,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.76416191,
"band_gap": 0.6422000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.007000Z",
"spacegroup": 1
},
{
"id": "mp-558302",
"created_at": "2022-09-04T14:39:07.439174Z",
"structure_string": "Bi20 Br4 O28\n1.0\n2.721344 -8.237742 0.000000\n2.721344 8.237742 0.000000\n0.000000 0.000000 23.773791\nBi Br O\n20 4 28\ndirect\n0.385769 0.042590 0.060829 Bi\n0.284150 0.284150 0.201694 Bi\n0.784150 0.784150 0.298306 Bi\n0.985169 0.634300 0.190736 Bi\n0.014831 0.365700 0.809264 Bi\n0.134300 0.485169 0.309264 Bi\n0.514831 0.865700 0.690736 Bi\n0.885769 0.542590 0.439171 Bi\n0.114231 0.457410 0.560829 Bi\n0.634300 0.985169 0.190736 Bi\n0.865700 0.514831 0.690736 Bi\n0.614231 0.957410 0.939171 Bi\n0.215850 0.215850 0.701694 Bi\n0.457410 0.114231 0.560829 Bi\n0.957410 0.614231 0.939171 Bi\n0.042590 0.385769 0.060829 Bi\n0.542590 0.885769 0.439171 Bi\n0.365700 0.014831 0.809264 Bi\n0.715850 0.715850 0.798306 Bi\n0.485169 0.134300 0.309264 Bi\n0.318879 0.318879 0.394784 Br\n0.818879 0.818879 0.105216 Br\n0.681121 0.681121 0.605216 Br\n0.181121 0.181121 0.894784 Br\n0.992840 0.611501 0.850235 O\n0.270115 0.770115 0.250000 O\n0.611501 0.992840 0.850235 O\n0.729885 0.229885 0.750000 O\n0.553977 0.390860 0.746963 O\n0.390860 0.553977 0.746963 O\n0.111501 0.492840 0.649765 O\n0.629930 0.038804 0.049966 O\n0.492840 0.111501 0.649765 O\n0.538804 0.129930 0.450034 O\n0.370070 0.961196 0.950034 O\n0.770115 0.270115 0.250000 O\n0.609140 0.446023 0.253037 O\n0.053977 0.890860 0.753037 O\n0.038804 0.629930 0.049966 O\n0.507160 0.888499 0.350235 O\n0.961196 0.370070 0.950034 O\n0.109140 0.946023 0.246963 O\n0.946023 0.109140 0.246963 O\n0.229885 0.729885 0.750000 O\n0.388499 0.007160 0.149765 O\n0.890860 0.053977 0.753037 O\n0.007160 0.388499 0.149765 O\n0.446023 0.609140 0.253037 O\n0.888499 0.507160 0.350235 O\n0.129930 0.538804 0.450034 O\n0.870070 0.461196 0.549966 O\n0.461196 0.870070 0.549966 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Bi",
"Br",
"O"
],
"chemical_system": "Bi-Br-O",
"density": 7.7070669507525364,
"density_atomic": 0.04878465947598044,
"volume": 1065.9088442669702,
"volume_molar": 12.344332879816562,
"formula_full": "Bi20 Br4 O28",
"formula_reduced": "Bi5BrO7",
"formula_anonymous": "AB5C7",
"energy": -307.33548716,
"energy_per_atom": -5.91029783,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.96348716,
"band_gap": 2.808,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.83e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.004000Z",
"spacegroup": 64
},
{
"id": "mp-1181191",
"created_at": "2022-09-04T14:39:44.110591Z",
"structure_string": "K4 Al4 S8 O80\n1.0\n11.587697 0.000000 0.000000\n0.000000 11.587697 0.000000\n0.000000 0.000000 11.587697\nK Al S O\n4 4 8 80\ndirect\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.307456 0.692544 0.192544 S\n0.692544 0.192544 0.307456 S\n0.192544 0.307456 0.692544 S\n0.807456 0.807456 0.807456 S\n0.692544 0.307456 0.807456 S\n0.307456 0.807456 0.692544 S\n0.807456 0.692544 0.307456 S\n0.192544 0.192544 0.192544 S\n0.235205 0.764795 0.264795 O\n0.764795 0.264795 0.235205 O\n0.264795 0.235205 0.764795 O\n0.735205 0.735205 0.735205 O\n0.764795 0.235205 0.735205 O\n0.235205 0.735205 0.764795 O\n0.735205 0.764795 0.235205 O\n0.264795 0.264795 0.264795 O\n0.268882 0.568819 0.189182 O\n0.731118 0.068819 0.310818 O\n0.231118 0.431181 0.689182 O\n0.768882 0.931181 0.810818 O\n0.189182 0.268882 0.568819 O\n0.310818 0.731118 0.068819 O\n0.689182 0.231118 0.431181 O\n0.810818 0.768882 0.931181 O\n0.568819 0.189182 0.268882 O\n0.068819 0.310818 0.731118 O\n0.431181 0.689182 0.231118 O\n0.931181 0.810818 0.768882 O\n0.731118 0.431181 0.810818 O\n0.268882 0.931181 0.689182 O\n0.768882 0.568819 0.310818 O\n0.231118 0.068819 0.189182 O\n0.810818 0.731118 0.431181 O\n0.689182 0.268882 0.931181 O\n0.310818 0.768882 0.568819 O\n0.189182 0.231118 0.068819 O\n0.431181 0.810818 0.731118 O\n0.931181 0.689182 0.268882 O\n0.568819 0.310818 0.768882 O\n0.068819 0.189182 0.231118 O\n0.086768 0.771616 0.465943 O\n0.913232 0.271616 0.034057 O\n0.413232 0.228384 0.965943 O\n0.586768 0.728384 0.534057 O\n0.465943 0.086768 0.771616 O\n0.034057 0.913232 0.271616 O\n0.965943 0.413232 0.228384 O\n0.534057 0.586768 0.728384 O\n0.771616 0.465943 0.086768 O\n0.271616 0.034057 0.913232 O\n0.228384 0.965943 0.413232 O\n0.728384 0.534057 0.586768 O\n0.913232 0.228384 0.534057 O\n0.086768 0.728384 0.965943 O\n0.586768 0.771616 0.034057 O\n0.413232 0.271616 0.465943 O\n0.534057 0.913232 0.228384 O\n0.965943 0.086768 0.728384 O\n0.034057 0.586768 0.771616 O\n0.465943 0.413232 0.271616 O\n0.228384 0.534057 0.913232 O\n0.728384 0.965943 0.086768 O\n0.771616 0.034057 0.586768 O\n0.271616 0.465943 0.413232 O\n0.165007 0.477489 0.982550 O\n0.834993 0.977489 0.517450 O\n0.334993 0.522511 0.482550 O\n0.665007 0.022511 0.017450 O\n0.982550 0.165007 0.477489 O\n0.517450 0.834993 0.977489 O\n0.482550 0.334993 0.522511 O\n0.017450 0.665007 0.022511 O\n0.477489 0.982550 0.165007 O\n0.977489 0.517450 0.834993 O\n0.522511 0.482550 0.334993 O\n0.022511 0.017450 0.665007 O\n0.834993 0.522511 0.017450 O\n0.165007 0.022511 0.482550 O\n0.665007 0.477489 0.517450 O\n0.334993 0.977489 0.982550 O\n0.017450 0.834993 0.522511 O\n0.482550 0.165007 0.022511 O\n0.517450 0.665007 0.477489 O\n0.982550 0.334993 0.977489 O\n0.522511 0.017450 0.834993 O\n0.022511 0.482550 0.165007 O\n0.477489 0.517450 0.665007 O\n0.977489 0.982550 0.334993 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"K",
"Al",
"S",
"O"
],
"chemical_system": "Al-K-O-S",
"density": 1.9218571452494522,
"density_atomic": 0.06169924381313681,
"volume": 1555.9347905583243,
"volume_molar": 9.760477418878489,
"formula_full": "K4 Al4 S8 O80",
"formula_reduced": "KAl(SO10)2",
"formula_anonymous": "ABC2D20",
"energy": -508.2680586099999,
"energy_per_atom": -5.294458943854166,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -495.38805861,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.002000Z",
"spacegroup": 205
},
{
"id": "mp-1027173",
"created_at": "2022-09-04T14:39:11.513193Z",
"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n1.652868 -2.862852 0.000000\n1.652868 2.862852 0.000000\n0.000000 0.000000 44.776068\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.666667 0.333333 0.429307 Te\n0.666667 0.333333 0.514714 Te\n0.333333 0.666667 0.093536 Mo\n0.333333 0.666667 0.472054 Mo\n0.666667 0.333333 0.277382 W\n0.666667 0.333333 0.659964 W\n0.333333 0.666667 0.315064 Se\n0.333333 0.666667 0.239685 Se\n0.333333 0.666667 0.694264 S\n0.666667 0.333333 0.059423 S\n0.666667 0.333333 0.127651 S\n0.333333 0.666667 0.625703 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 4.314194598203396,
"density_atomic": 0.028318368461922573,
"volume": 423.75322632500644,
"volume_molar": 21.26584647027772,
"formula_full": "Te2 Mo2 W2 Se2 S4",
"formula_reduced": "TeMoWSeS2",
"formula_anonymous": "ABCDE2",
"energy": -88.14851363999999,
"energy_per_atom": -7.345709469999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.34851364,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014075,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.001000Z",
"spacegroup": 156
},
{
"id": "mp-1040903",
"created_at": "2022-09-04T14:39:44.125636Z",
"structure_string": "Ca2 La2 Cr2 Cu2 O12\n1.0\n5.551977 0.000000 0.000000\n0.000000 5.472375 0.000000\n0.000000 5.463098 7.682444\nCa La Cr Cu O\n2 2 2 2 12\ndirect\n0.699368 0.260006 0.250578 Ca\n0.300632 0.260006 0.750578 Ca\n0.212479 0.742835 0.249953 La\n0.787521 0.742835 0.749953 La\n0.250897 0.997942 0.501021 Cr\n0.749103 0.997942 0.001021 Cr\n0.248549 0.499635 0.999446 Cu\n0.751451 0.499635 0.499446 Cu\n0.729593 0.170440 0.756301 O\n0.464398 0.747522 0.041656 O\n0.458290 0.317743 0.462016 O\n0.948192 0.671394 0.042132 O\n0.961858 0.251638 0.452543 O\n0.232984 0.840844 0.744356 O\n0.270407 0.170440 0.256301 O\n0.535602 0.747522 0.541656 O\n0.541710 0.317743 0.962016 O\n0.051808 0.671394 0.542132 O\n0.038142 0.251638 0.952543 O\n0.767016 0.840844 0.244356 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ca",
"La",
"Cr",
"Cu",
"O"
],
"chemical_system": "Ca-Cr-Cu-La-O",
"density": 5.5565042755303375,
"density_atomic": 0.08568545040461945,
"volume": 233.41185587001087,
"volume_molar": 7.028195255510187,
"formula_full": "Ca2 La2 Cr2 Cu2 O12",
"formula_reduced": "CaLaCrCuO6",
"formula_anonymous": "ABCDE6",
"energy": -149.87444843999998,
"energy_per_atom": -7.493722421999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.63244844,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9312727,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.998000Z",
"spacegroup": 7
},
{
"id": "mp-755259",
"created_at": "2022-09-04T14:39:19.164191Z",
"structure_string": "Mn6 O8 F4\n1.0\n-4.989636 4.989636 3.067967\n-0.239319 4.692613 -2.976815\n-4.692613 0.239319 -2.976815\nMn O F\n6 8 4\ndirect\n0.847836 0.673680 0.673680 Mn\n0.657827 0.338130 0.338130 Mn\n0.316990 0.660819 0.660819 Mn\n0.179294 0.341169 0.341169 Mn\n0.495524 0.997715 0.997715 Mn\n0.000387 0.992833 0.992833 Mn\n0.670639 0.033581 0.638716 O\n0.332558 0.363428 0.971443 O\n0.047472 0.768164 0.768164 O\n0.366805 0.438814 0.438814 O\n0.332558 0.971443 0.363428 O\n0.670639 0.638716 0.033581 O\n0.001539 0.304882 0.692245 O\n0.001539 0.692245 0.304882 O\n0.308167 0.880844 0.880844 F\n0.614825 0.567226 0.567226 F\n0.960813 0.224440 0.224440 F\n0.694586 0.111871 0.111871 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.4376856712289205,
"density_atomic": 0.09014678040966911,
"volume": 199.6743524083676,
"volume_molar": 6.680372535361303,
"formula_full": "Mn6 O8 F4",
"formula_reduced": "Mn3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy": -140.65503272,
"energy_per_atom": -7.814168484444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.30303272,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0037264,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.996000Z",
"spacegroup": 8
},
{
"id": "mp-865579",
"created_at": "2022-09-04T14:39:10.610793Z",
"structure_string": "Li2 Er1 In1\n1.0\n0.000000 3.422665 3.422665\n3.422665 0.000000 3.422665\n3.422665 3.422665 0.000000\nLi Er In\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Er",
"In"
],
"chemical_system": "Er-In-Li",
"density": 6.128546302541236,
"density_atomic": 0.04988119097690576,
"volume": 80.19054721151186,
"volume_molar": 12.072969073228746,
"formula_full": "Li2 Er1 In1",
"formula_reduced": "Li2ErIn",
"formula_anonymous": "ABC2",
"energy": -12.21472587,
"energy_per_atom": -3.0536814675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.21472587,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001306,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.994000Z",
"spacegroup": 225
},
{
"id": "mp-572625",
"created_at": "2022-09-04T14:39:30.221731Z",
"structure_string": "Cs6 Sr2 Cu4 C14 S14 N14\n1.0\n-5.496544 5.496544 10.126404\n5.496544 -5.496544 10.126404\n5.496544 5.496544 -10.126404\nCs Sr Cu C S N\n6 2 4 14 14 14\ndirect\n0.961699 0.437185 0.000000 Cs\n0.437185 0.961699 0.000000 Cs\n0.500000 0.000000 0.500000 Cs\n0.038301 0.038301 0.475486 Cs\n0.000000 0.500000 0.500000 Cs\n0.562815 0.562815 0.524514 Cs\n0.403980 0.403980 0.000000 Sr\n0.596020 0.596020 0.000000 Sr\n0.951456 0.951456 0.704791 Cu\n0.048544 0.753335 0.000000 Cu\n0.246665 0.246665 0.295209 Cu\n0.753335 0.048544 0.000000 Cu\n0.429870 0.039089 0.760633 C\n0.793364 0.793364 0.000000 C\n0.705958 0.705958 0.420072 C\n0.721544 0.960911 0.390781 C\n0.039089 0.429870 0.760633 C\n0.570130 0.330763 0.609219 C\n0.714114 0.294042 0.000000 C\n0.669237 0.278456 0.239367 C\n0.285886 0.285886 0.579928 C\n0.278456 0.669237 0.239367 C\n0.206636 0.206636 0.000000 C\n0.960911 0.721544 0.390781 C\n0.330763 0.570130 0.609219 C\n0.294042 0.714114 0.000000 C\n0.829118 0.077943 0.600703 S\n0.228414 0.477240 0.399297 S\n0.803483 0.803483 0.631040 S\n0.077943 0.829118 0.600703 S\n0.875443 0.875443 0.000000 S\n0.827557 0.196517 0.000000 S\n0.170882 0.771586 0.248825 S\n0.771586 0.170882 0.248825 S\n0.477240 0.228414 0.399297 S\n0.522760 0.922057 0.751175 S\n0.124557 0.124557 0.000000 S\n0.172443 0.172443 0.368960 S\n0.922057 0.522760 0.751175 S\n0.196517 0.827557 0.000000 S\n0.634670 0.366716 0.000000 N\n0.366716 0.634670 0.000000 N\n0.735008 0.735008 0.000000 N\n0.595589 0.356679 0.232594 N\n0.643321 0.875915 0.238910 N\n0.633284 0.633284 0.267954 N\n0.362995 0.124085 0.767406 N\n0.404411 0.637005 0.761090 N\n0.124085 0.362995 0.767406 N\n0.365330 0.365330 0.732046 N\n0.637005 0.404411 0.761090 N\n0.264992 0.264992 0.000000 N\n0.875915 0.643321 0.238910 N\n0.356679 0.595589 0.232594 N\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Cs",
"Sr",
"Cu",
"C",
"S",
"N"
],
"chemical_system": "C-Cs-Cu-N-S-Sr",
"density": 2.768132033654675,
"density_atomic": 0.044126461308704054,
"volume": 1223.7555062986291,
"volume_molar": 13.647459101398908,
"formula_full": "Cs6 Sr2 Cu4 C14 S14 N14",
"formula_reduced": "Cs3SrCu2C7(SN)7",
"formula_anonymous": "AB2C3D7E7F7",
"energy": -356.14805148,
"energy_per_atom": -6.595334286666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.05205148,
"band_gap": 2.8134,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009366,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.993000Z",
"spacegroup": 121
},
{
"id": "mp-1233263",
"created_at": "2022-09-04T14:39:16.207718Z",
"structure_string": "K2 Nd4 Mg1 Nb2 O12\n1.0\n5.868281 0.181331 0.048531\n-2.764154 6.195707 -1.649665\n0.099737 0.147681 8.736936\nK Nd Mg Nb O\n2 4 1 2 12\ndirect\n0.121381 0.237300 0.475773 K\n0.969930 0.819359 0.614328 K\n0.153999 0.283878 0.939595 Nd\n0.550101 0.100336 0.193771 Nd\n0.451174 0.831582 0.786816 Nd\n0.895456 0.753768 0.048159 Nd\n0.638490 0.568717 0.350363 Mg\n0.679420 0.335736 0.697771 Nb\n0.230494 0.640229 0.290518 Nb\n0.012946 0.541727 0.807226 O\n0.183555 0.899164 0.296928 O\n0.262073 0.993311 0.980876 O\n0.801392 0.117705 0.707270 O\n0.636103 0.818014 0.264143 O\n0.777060 0.015683 0.990056 O\n0.350067 0.138575 0.713852 O\n0.885945 0.473527 0.199746 O\n0.683076 0.369156 0.487104 O\n0.405873 0.664142 0.504372 O\n0.332627 0.376111 0.209012 O\n0.562173 0.549759 0.842320 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"K",
"Nd",
"Mg",
"Nb",
"O"
],
"chemical_system": "K-Mg-Nb-Nd-O",
"density": 5.428916740104611,
"density_atomic": 0.06493746780971375,
"volume": 323.3880332620344,
"volume_molar": 9.273753601921586,
"formula_full": "K2 Nd4 Mg1 Nb2 O12",
"formula_reduced": "K2Nd4MgNb2O12",
"formula_anonymous": "AB2C2D4E12",
"energy": -167.10842881,
"energy_per_atom": -7.957544229047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.86442881,
"band_gap": 0.5334000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.993000Z",
"spacegroup": 1
},
{
"id": "mp-1247043",
"created_at": "2022-09-04T14:39:17.035030Z",
"structure_string": "Mg2 Al4 S8\n1.0\n6.270224 -0.000116 3.620278\n2.090033 5.911651 3.620159\n-0.000003 -0.000147 7.240562\nMg Al S\n2 4 8\ndirect\n0.874990 0.875005 0.875017 Mg\n0.125010 0.124996 0.124998 Mg\n0.499998 0.500060 0.499921 Al\n0.499999 0.499991 0.999978 Al\n0.999993 0.499970 0.500057 Al\n0.499995 0.999998 0.500010 Al\n0.737836 0.737823 0.737821 S\n0.262172 0.262177 0.713476 S\n0.262166 0.713472 0.262188 S\n0.713481 0.262171 0.262178 S\n0.737826 0.286525 0.737810 S\n0.286524 0.737819 0.737825 S\n0.262170 0.262165 0.262196 S\n0.737843 0.737822 0.286528 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Al",
"S"
],
"chemical_system": "Al-Mg-S",
"density": 2.555568527157326,
"density_atomic": 0.052162376779151205,
"volume": 268.39267810349594,
"volume_molar": 11.544989189233016,
"formula_full": "Mg2 Al4 S8",
"formula_reduced": "Mg(AlS2)2",
"formula_anonymous": "AB2C4",
"energy": -71.73668729,
"energy_per_atom": -5.124049092142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.71268729,
"band_gap": 2.5791,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.987000Z",
"spacegroup": 227
},
{
"id": "mp-570990",
"created_at": "2022-09-04T14:39:47.279073Z",
"structure_string": "Cs2 Mo1 Cl6\n1.0\n0.000000 5.305223 5.305223\n5.305223 0.000000 5.305223\n5.305223 5.305223 0.000000\nCs Mo Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Mo\n0.773441 0.226559 0.773441 Cl\n0.226559 0.773441 0.773441 Cl\n0.773441 0.773441 0.226559 Cl\n0.226559 0.773441 0.226559 Cl\n0.773441 0.226559 0.226559 Cl\n0.226559 0.226559 0.773441 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Cs",
"Mo",
"Cl"
],
"chemical_system": "Cl-Cs-Mo",
"density": 3.194292601785916,
"density_atomic": 0.03013710855432767,
"volume": 298.6351522003462,
"volume_molar": 19.98247691593898,
"formula_full": "Cs2 Mo1 Cl6",
"formula_reduced": "Cs2MoCl6",
"formula_anonymous": "AB2C6",
"energy": -40.39853871,
"energy_per_atom": -4.488726523333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.71453871,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9982366,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.987000Z",
"spacegroup": 225
},
{
"id": "mp-1226413",
"created_at": "2022-09-04T14:39:16.707101Z",
"structure_string": "Cr4 Fe2 Se2 S6\n1.0\n-3.586308 3.596117 5.056055\n3.586308 -3.596117 5.056055\n3.586308 3.596117 -5.056055\nCr Fe Se S\n4 2 2 6\ndirect\n0.243919 0.494915 0.749004 Cr\n0.745911 0.494915 0.250996 Cr\n0.749529 0.490889 0.741359 Cr\n0.749529 0.008170 0.258641 Cr\n0.391264 0.891264 0.500000 Fe\n0.121045 0.121045 0.000000 Fe\n0.982232 0.744014 0.238218 Se\n0.505797 0.744014 0.761782 Se\n0.510654 0.739144 0.228490 S\n0.510654 0.282164 0.771510 S\n0.520143 0.256093 0.264050 S\n0.992044 0.256093 0.735950 S\n0.988639 0.258746 0.270107 S\n0.988639 0.718532 0.729893 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Cr",
"Fe",
"Se",
"S"
],
"chemical_system": "Cr-Fe-S-Se",
"density": 4.265408294299947,
"density_atomic": 0.053675346498264255,
"volume": 260.8273800422086,
"volume_molar": 11.219565690544247,
"formula_full": "Cr4 Fe2 Se2 S6",
"formula_reduced": "Cr2FeSeS3",
"formula_anonymous": "ABC2D3",
"energy": -98.75948497,
"energy_per_atom": -7.0542489264285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.79748497,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.982000Z",
"spacegroup": 44
}
]
}