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_magnetic&page=62",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=60",
"results": [
{
"id": "mp-865887",
"created_at": "2022-09-04T14:39:09.716852Z",
"structure_string": "Tm1 Cd1 Au2\n1.0\n0.000000 3.468020 3.468020\n3.468020 0.000000 3.468020\n3.468020 3.468020 0.000000\nTm Cd Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tm",
"Cd",
"Au"
],
"chemical_system": "Au-Cd-Tm",
"density": 13.44179124731969,
"density_atomic": 0.04794962505498202,
"volume": 83.42088171520322,
"volume_molar": 12.559307300306601,
"formula_full": "Tm1 Cd1 Au2",
"formula_reduced": "TmCdAu2",
"formula_anonymous": "ABC2",
"energy": -14.63302477,
"energy_per_atom": -3.6582561925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.63302477,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017733,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.092000Z",
"spacegroup": 225
},
{
"id": "mp-1201889",
"created_at": "2022-09-04T14:39:10.531344Z",
"structure_string": "K4 H52 C16 N8 O8\n1.0\n5.491063 0.000000 0.000000\n0.000000 10.665841 0.000000\n0.000000 1.404667 16.970311\nK H C N O\n4 52 16 8 8\ndirect\n0.401190 0.640241 0.736580 K\n0.901190 0.359759 0.763420 K\n0.598810 0.359759 0.263420 K\n0.098810 0.640241 0.236580 K\n0.889929 0.685035 0.714156 H\n0.389929 0.314965 0.785844 H\n0.110071 0.314965 0.285844 H\n0.610071 0.685035 0.214156 H\n0.811030 0.942393 0.718451 H\n0.311030 0.057607 0.781549 H\n0.188970 0.057607 0.281549 H\n0.688970 0.942393 0.218451 H\n0.749672 0.957854 0.614529 H\n0.249672 0.042146 0.885471 H\n0.250328 0.042146 0.385471 H\n0.750328 0.957854 0.114529 H\n0.014440 0.030148 0.653349 H\n0.514440 0.969852 0.846651 H\n0.985560 0.969852 0.346651 H\n0.485560 0.030148 0.153349 H\n0.514466 0.169833 0.668338 H\n0.014466 0.830167 0.831662 H\n0.485534 0.830167 0.331662 H\n0.985534 0.169833 0.168338 H\n0.623886 0.291820 0.598159 H\n0.123886 0.708180 0.901841 H\n0.376114 0.708180 0.401841 H\n0.876114 0.291820 0.098159 H\n0.375360 0.192851 0.573212 H\n0.875360 0.807149 0.926788 H\n0.624640 0.807149 0.426788 H\n0.124640 0.192851 0.073212 H\n0.143881 0.375073 0.538380 H\n0.643881 0.624927 0.961620 H\n0.856119 0.624927 0.461620 H\n0.356119 0.375073 0.038380 H\n0.265958 0.922330 0.564338 H\n0.765958 0.077670 0.935662 H\n0.734042 0.077670 0.435662 H\n0.234042 0.922330 0.064338 H\n0.252148 0.755767 0.563770 H\n0.752148 0.244233 0.936230 H\n0.747852 0.244233 0.436230 H\n0.247852 0.755767 0.063770 H\n0.381518 0.477341 0.567747 H\n0.881518 0.522659 0.932253 H\n0.618482 0.522659 0.432253 H\n0.118482 0.477341 0.067747 H\n0.080770 0.487188 0.607875 H\n0.580770 0.512812 0.892125 H\n0.919230 0.512812 0.392125 H\n0.419230 0.487188 0.107875 H\n0.001795 0.849569 0.525767 H\n0.501795 0.150431 0.974233 H\n0.998205 0.150431 0.474233 H\n0.498205 0.849569 0.025767 H\n0.895001 0.947283 0.659715 C\n0.395001 0.052717 0.840285 C\n0.104999 0.052717 0.340285 C\n0.604999 0.947283 0.159715 C\n0.458752 0.240874 0.621296 C\n0.958752 0.759126 0.878704 C\n0.541248 0.759126 0.378704 C\n0.041248 0.240874 0.121296 C\n0.144510 0.840384 0.571870 C\n0.644510 0.159616 0.928130 C\n0.855490 0.159616 0.428130 C\n0.355490 0.840384 0.071870 C\n0.218656 0.422148 0.588317 C\n0.718656 0.577852 0.911683 C\n0.781344 0.577852 0.411683 C\n0.281344 0.422148 0.088317 C\n0.282426 0.326926 0.651455 N\n0.782426 0.673074 0.848545 N\n0.717574 0.673074 0.348545 N\n0.217574 0.326926 0.151455 N\n0.039975 0.834210 0.650988 N\n0.539975 0.165790 0.849012 N\n0.960025 0.165790 0.349012 N\n0.460025 0.834210 0.150988 N\n0.398809 0.391595 0.712510 O\n0.898809 0.608405 0.787490 O\n0.601191 0.608405 0.287490 O\n0.101191 0.391595 0.212510 O\n0.872530 0.728710 0.655366 O\n0.372530 0.271290 0.844634 O\n0.127470 0.271290 0.344634 O\n0.627470 0.728710 0.155366 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"K",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-K-N-O",
"density": 1.0709851856551083,
"density_atomic": 0.08854037135375849,
"volume": 993.8968930726588,
"volume_molar": 6.801576126147977,
"formula_full": "K4 H52 C16 N8 O8",
"formula_reduced": "KH13C4(NO)2",
"formula_anonymous": "AB2C2D4E13",
"energy": -465.42549725,
"energy_per_atom": -5.288926105113636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -457.04149725,
"band_gap": 3.0343,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.93e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.910000Z",
"spacegroup": 14
},
{
"id": "mp-1204278",
"created_at": "2022-09-04T14:39:09.769004Z",
"structure_string": "Rb8 U12 P24 O100\n1.0\n16.683406 0.000000 0.000000\n0.000000 6.899284 0.000000\n0.000000 2.727912 19.932546\nRb U P O\n8 12 24 100\ndirect\n0.077312 0.242480 0.869290 Rb\n0.577312 0.757520 0.630710 Rb\n0.922688 0.757520 0.130710 Rb\n0.422688 0.242480 0.369290 Rb\n0.068699 0.348263 0.620423 Rb\n0.568699 0.651737 0.879577 Rb\n0.931301 0.651737 0.379577 Rb\n0.431301 0.348263 0.120423 Rb\n0.165184 0.795762 0.747898 U\n0.665184 0.204238 0.752102 U\n0.834816 0.204238 0.252102 U\n0.334816 0.795762 0.247898 U\n0.883941 0.613424 0.902147 U\n0.383941 0.386576 0.597853 U\n0.116059 0.386576 0.097853 U\n0.616059 0.613424 0.402147 U\n0.892025 0.783215 0.601263 U\n0.392025 0.216785 0.898737 U\n0.107975 0.216785 0.398737 U\n0.607975 0.783215 0.101263 U\n0.859211 0.304196 0.540668 P\n0.359211 0.695804 0.959332 P\n0.140789 0.695804 0.459332 P\n0.640789 0.304196 0.040668 P\n0.180150 0.665330 0.931110 P\n0.680150 0.334670 0.568890 P\n0.819850 0.334670 0.068890 P\n0.319850 0.665330 0.431110 P\n0.175836 0.946751 0.559365 P\n0.675836 0.053249 0.940635 P\n0.824164 0.053249 0.440635 P\n0.324164 0.946751 0.059365 P\n0.855771 0.077412 0.969375 P\n0.355771 0.922588 0.530625 P\n0.144229 0.922588 0.030625 P\n0.644229 0.077412 0.469375 P\n0.947068 0.961919 0.758589 P\n0.447068 0.038081 0.741411 P\n0.052932 0.038081 0.241411 P\n0.552932 0.961919 0.258589 P\n0.882555 0.378714 0.745798 P\n0.382555 0.621286 0.754202 P\n0.117445 0.621286 0.254202 P\n0.617445 0.378714 0.245798 P\n0.162613 0.492760 0.982276 O\n0.662613 0.507240 0.517724 O\n0.837387 0.507240 0.017724 O\n0.337387 0.492760 0.482276 O\n0.162900 0.735025 0.535076 O\n0.662900 0.264975 0.964924 O\n0.837100 0.264975 0.464924 O\n0.337100 0.735025 0.035076 O\n0.124220 0.100098 0.520682 O\n0.624220 0.899902 0.979318 O\n0.875780 0.899902 0.479318 O\n0.375780 0.100098 0.020682 O\n0.909363 0.140590 0.575389 O\n0.409363 0.859410 0.924611 O\n0.090637 0.859410 0.424611 O\n0.590637 0.140590 0.075389 O\n0.898100 0.494968 0.676846 O\n0.398100 0.505032 0.823154 O\n0.101900 0.505032 0.323154 O\n0.601900 0.494968 0.176846 O\n0.853996 0.135082 0.045567 O\n0.353996 0.864918 0.454433 O\n0.146004 0.864918 0.954433 O\n0.646004 0.135082 0.545567 O\n0.891298 0.508599 0.533867 O\n0.391298 0.491401 0.966133 O\n0.108702 0.491401 0.466133 O\n0.608702 0.508599 0.033867 O\n0.948058 0.200142 0.750354 O\n0.448058 0.799858 0.749646 O\n0.051942 0.799858 0.249646 O\n0.551942 0.200142 0.250354 O\n0.193699 0.028015 0.772748 O\n0.693699 0.971985 0.727252 O\n0.806301 0.971985 0.227252 O\n0.306301 0.028015 0.272748 O\n0.907871 0.490509 0.802802 O\n0.407871 0.509491 0.697198 O\n0.092129 0.509491 0.197198 O\n0.592129 0.490509 0.302802 O\n0.151264 0.660566 0.860257 O\n0.651264 0.339434 0.639743 O\n0.848736 0.339434 0.139743 O\n0.348736 0.660566 0.360257 O\n0.000004 0.770596 0.595745 O\n0.500004 0.229404 0.904255 O\n0.999996 0.229404 0.404255 O\n0.499996 0.770596 0.095745 O\n0.897387 0.904011 0.700985 O\n0.397387 0.095989 0.799015 O\n0.102613 0.095989 0.299015 O\n0.602613 0.904011 0.200985 O\n0.131331 0.561590 0.726737 O\n0.631331 0.438410 0.773263 O\n0.868669 0.438410 0.273263 O\n0.368669 0.561590 0.226737 O\n0.778464 0.643946 0.883941 O\n0.278464 0.356054 0.616059 O\n0.221536 0.356054 0.116059 O\n0.721536 0.643946 0.383941 O\n0.783793 0.792475 0.604298 O\n0.283793 0.207525 0.895702 O\n0.216207 0.207525 0.395702 O\n0.716207 0.792475 0.104298 O\n0.906130 0.896917 0.971656 O\n0.406130 0.103083 0.528344 O\n0.093870 0.103083 0.028344 O\n0.593870 0.896917 0.471656 O\n0.169074 0.920431 0.634585 O\n0.669074 0.079569 0.865415 O\n0.830926 0.079569 0.365415 O\n0.330926 0.920431 0.134585 O\n0.797765 0.293134 0.753174 O\n0.297765 0.706866 0.746826 O\n0.202235 0.706866 0.246826 O\n0.702235 0.293134 0.253174 O\n0.988590 0.572994 0.922174 O\n0.488590 0.427006 0.577826 O\n0.011410 0.427006 0.077826 O\n0.511410 0.572994 0.422174 O\n0.912584 0.892261 0.827810 O\n0.412584 0.107739 0.672190 O\n0.087416 0.107739 0.172190 O\n0.587416 0.892261 0.327810 O\n0.773850 0.290252 0.577364 O\n0.273850 0.709748 0.922636 O\n0.226150 0.709748 0.422636 O\n0.726150 0.290252 0.077364 O\n0.265944 0.997459 0.538734 O\n0.765944 0.002541 0.961266 O\n0.734056 0.002541 0.461266 O\n0.234056 0.997459 0.038734 O\n0.036588 0.912407 0.753447 O\n0.536588 0.087593 0.746553 O\n0.963412 0.087593 0.246553 O\n0.463412 0.912407 0.253447 O\n0.873585 0.257614 0.921535 O\n0.373585 0.742386 0.578465 O\n0.126415 0.742386 0.078465 O\n0.626415 0.257614 0.421536 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Rb",
"U",
"P",
"O"
],
"chemical_system": "O-P-Rb-U",
"density": 4.258198753306205,
"density_atomic": 0.0627640523357644,
"volume": 2294.3069263541715,
"volume_molar": 9.594888373019288,
"formula_full": "Rb8 U12 P24 O100",
"formula_reduced": "Rb2U3P6O25",
"formula_anonymous": "A2B3C6D25",
"energy": -1200.99695302,
"energy_per_atom": -8.340256618194445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1132.29695302,
"band_gap": 2.1171,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.452093,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.595000Z",
"spacegroup": 14
},
{
"id": "mp-1210154",
"created_at": "2022-09-04T14:39:11.523814Z",
"structure_string": "Nd6 Ni6 Bi8\n1.0\n-4.922154 4.922154 4.922154\n4.922154 -4.922154 4.922154\n4.922154 4.922154 -4.922154\nNd Ni Bi\n6 6 8\ndirect\n0.125000 0.875000 0.250000 Nd\n0.375000 0.625000 0.750000 Nd\n0.875000 0.250000 0.125000 Nd\n0.625000 0.750000 0.375000 Nd\n0.250000 0.125000 0.875000 Nd\n0.750000 0.375000 0.625000 Nd\n0.625000 0.375000 0.250000 Ni\n0.875000 0.125000 0.750000 Ni\n0.375000 0.250000 0.625000 Ni\n0.125000 0.750000 0.875000 Ni\n0.250000 0.625000 0.375000 Ni\n0.750000 0.875000 0.125000 Ni\n0.345907 0.345907 0.345907 Bi\n0.154093 0.500000 0.000000 Bi\n0.000000 0.154093 0.500000 Bi\n0.845907 0.845907 0.845907 Bi\n0.500000 0.000000 0.154093 Bi\n0.654093 0.500000 0.000000 Bi\n0.500000 0.000000 0.654093 Bi\n0.000000 0.654093 0.500000 Bi\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nd",
"Ni",
"Bi"
],
"chemical_system": "Bi-Nd-Ni",
"density": 10.058646354250927,
"density_atomic": 0.04192802562620667,
"volume": 477.0079129960084,
"volume_molar": 14.363043978478979,
"formula_full": "Nd6 Ni6 Bi8",
"formula_reduced": "Nd3Ni3Bi4",
"formula_anonymous": "A3B3C4",
"energy": -106.04749118,
"energy_per_atom": -5.3023745589999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.04749118,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0092474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.008000Z",
"spacegroup": 220
},
{
"id": "mp-1080433",
"created_at": "2022-09-04T14:39:10.559576Z",
"structure_string": "Yb4 Ni4\n1.0\n4.040485 0.000000 0.000000\n0.000000 5.386166 0.000000\n0.000000 0.000000 7.292282\nYb Ni\n4 4\ndirect\n0.250000 0.378551 0.679866 Yb\n0.250000 0.121449 0.179866 Yb\n0.750000 0.621449 0.320134 Yb\n0.750000 0.878551 0.820134 Yb\n0.250000 0.900317 0.528603 Ni\n0.250000 0.599683 0.028603 Ni\n0.750000 0.099683 0.471397 Ni\n0.750000 0.400317 0.971397 Ni\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Yb",
"Ni"
],
"chemical_system": "Ni-Yb",
"density": 9.698867685463222,
"density_atomic": 0.05040960555074018,
"volume": 158.69991269714535,
"volume_molar": 11.946415160774007,
"formula_full": "Yb4 Ni4",
"formula_reduced": "YbNi",
"formula_anonymous": "AB",
"energy": -31.84909731,
"energy_per_atom": -3.98113716375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.84909731,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0067824,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.466000Z",
"spacegroup": 62
},
{
"id": "mp-510050",
"created_at": "2022-09-04T14:39:10.570980Z",
"structure_string": "Dy2 In16 Pt7\n1.0\n6.186366 -10.219697 0.000000\n6.186366 10.219697 0.000000\n0.000000 0.000000 4.436494\nDy In Pt\n2 16 7\ndirect\n0.171335 0.171335 0.500000 Dy\n0.828665 0.828665 0.500000 Dy\n0.367936 0.367936 0.000000 In\n0.632064 0.632064 0.000000 In\n0.482908 0.257239 0.500000 In\n0.517092 0.742761 0.500000 In\n0.257239 0.482908 0.500000 In\n0.742761 0.517092 0.500000 In\n0.586567 0.141069 0.000000 In\n0.413433 0.858931 0.000000 In\n0.141069 0.586567 0.000000 In\n0.858931 0.413433 0.000000 In\n0.712730 0.038737 0.500000 In\n0.287270 0.961263 0.500000 In\n0.038737 0.712730 0.500000 In\n0.961263 0.287270 0.500000 In\n0.073025 0.926975 0.000000 In\n0.926975 0.073025 0.000000 In\n0.500000 0.500000 0.500000 Pt\n0.724028 0.275972 0.500000 Pt\n0.275972 0.724028 0.500000 Pt\n0.330658 0.116299 0.000000 Pt\n0.669342 0.883701 0.000000 Pt\n0.116299 0.330658 0.000000 Pt\n0.883701 0.669342 0.000000 Pt\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Dy",
"In",
"Pt"
],
"chemical_system": "Dy-In-Pt",
"density": 10.44225425913142,
"density_atomic": 0.044565264087412335,
"volume": 560.9750219579954,
"volume_molar": 13.513082180300557,
"formula_full": "Dy2 In16 Pt7",
"formula_reduced": "Dy2In16Pt7",
"formula_anonymous": "A2B7C16",
"energy": -108.39286711,
"energy_per_atom": -4.3357146844,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.39286711,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0133304,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.474000Z",
"spacegroup": 65
},
{
"id": "mp-865874",
"created_at": "2022-09-04T14:39:09.862758Z",
"structure_string": "Li2 Ag1 Hg1\n1.0\n0.000000 3.250897 3.250897\n3.250897 0.000000 3.250897\n3.250897 3.250897 0.000000\nLi Ag Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ag",
"Hg"
],
"chemical_system": "Ag-Hg-Li",
"density": 7.789757601566508,
"density_atomic": 0.05821305165055424,
"volume": 68.71311306631898,
"volume_molar": 10.345000973579205,
"formula_full": "Li2 Ag1 Hg1",
"formula_reduced": "Li2AgHg",
"formula_anonymous": "ABC2",
"energy": -8.15429369,
"energy_per_atom": -2.0385734225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.15429369,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.92e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.011000Z",
"spacegroup": 225
},
{
"id": "mp-1196049",
"created_at": "2022-09-04T14:39:09.342349Z",
"structure_string": "V12 H4 Pb8 Se6 O52\n1.0\n7.238899 0.000000 0.000000\n-0.562607 -7.373124 0.000000\n-2.995685 0.073212 -21.770505\nV H Pb Se O\n12 4 8 6 52\ndirect\n0.921410 0.701656 0.304617 V\n0.078590 0.298344 0.695383 V\n0.129668 0.697510 0.189911 V\n0.870332 0.302490 0.810089 V\n0.877815 0.322769 0.390931 V\n0.122185 0.677231 0.609069 V\n0.959227 0.328211 0.105578 V\n0.040773 0.671789 0.894422 V\n0.423102 0.637125 0.309541 V\n0.576898 0.362875 0.690459 V\n0.619661 0.640397 0.187501 V\n0.380339 0.359603 0.812499 V\n0.637012 0.186379 0.260710 H\n0.362988 0.813621 0.739290 H\n0.418845 0.132659 0.249941 H\n0.581155 0.867341 0.750059 H\n0.463661 0.117167 0.118662 Pb\n0.536339 0.882833 0.881338 Pb\n0.359280 0.114612 0.389188 Pb\n0.640720 0.885388 0.610812 Pb\n0.161549 0.165627 0.952042 Pb\n0.838451 0.834373 0.047958 Pb\n0.803088 0.823998 0.446740 Pb\n0.196912 0.176002 0.553260 Pb\n0.671145 0.315627 0.975438 Se\n0.328855 0.684373 0.024562 Se\n0.302890 0.672899 0.475750 Se\n0.697110 0.327101 0.524250 Se\n0.002033 0.182121 0.248875 Se\n0.997967 0.817879 0.751125 Se\n0.482441 0.799139 0.365506 O\n0.517559 0.200861 0.634494 O\n0.807760 0.138889 0.110703 O\n0.192240 0.861111 0.889297 O\n0.476866 0.248826 0.010396 O\n0.523134 0.751174 0.989604 O\n0.589607 0.796948 0.129131 O\n0.410393 0.203052 0.870869 O\n0.780027 0.117696 0.971803 O\n0.219973 0.882304 0.028197 O\n0.529074 0.745256 0.506815 O\n0.470926 0.254744 0.493185 O\n0.213875 0.560849 0.539151 O\n0.786125 0.439151 0.460849 O\n0.172439 0.911485 0.170921 O\n0.827561 0.088515 0.829079 O\n0.134145 0.251243 0.072778 O\n0.865855 0.748757 0.927222 O\n0.704844 0.153079 0.386529 O\n0.295156 0.846921 0.613471 O\n0.626135 0.438149 0.155526 O\n0.373865 0.561851 0.844474 O\n0.928209 0.913663 0.328269 O\n0.071791 0.086337 0.671731 O\n0.071022 0.239002 0.428281 O\n0.928978 0.760998 0.571719 O\n0.189844 0.870685 0.470284 O\n0.810156 0.129315 0.529716 O\n0.883506 0.705418 0.213623 O\n0.116494 0.294582 0.786377 O\n0.659810 0.641242 0.279803 O\n0.340190 0.358758 0.720197 O\n0.916045 0.323158 0.302221 O\n0.083955 0.676842 0.697779 O\n0.047955 0.350856 0.193732 O\n0.952045 0.649144 0.806268 O\n0.812890 0.436892 0.037454 O\n0.187110 0.563108 0.962546 O\n0.222729 0.154971 0.281329 O\n0.777271 0.845029 0.718671 O\n0.921930 0.585831 0.376009 O\n0.078070 0.414169 0.623991 O\n0.045822 0.597346 0.117673 O\n0.954178 0.402654 0.882327 O\n0.164913 0.682561 0.285080 O\n0.835087 0.317439 0.714920 O\n0.375056 0.626145 0.212384 O\n0.624944 0.373855 0.787616 O\n0.418888 0.441288 0.346495 O\n0.581112 0.558712 0.653505 O\n0.540500 0.105745 0.236657 O\n0.459500 0.894255 0.763343 O\n",
"nsites": 82,
"nelements": 5,
"elements": [
"V",
"H",
"Pb",
"Se",
"O"
],
"chemical_system": "H-O-Pb-Se-V",
"density": 5.114189348996087,
"density_atomic": 0.07057019118846637,
"volume": 1161.9636934383375,
"volume_molar": 8.533547463286778,
"formula_full": "V12 H4 Pb8 Se6 O52",
"formula_reduced": "V6H2Pb4Se3O26",
"formula_anonymous": "A2B3C4D6E26",
"energy": -586.40395389,
"energy_per_atom": -7.151267730365854,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.27995389,
"band_gap": 2.2265,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001987,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.715000Z",
"spacegroup": 2
},
{
"id": "mp-1233935",
"created_at": "2022-09-04T14:39:08.962513Z",
"structure_string": "Ca1 In4 Ge4 O14\n1.0\n-5.272461 -5.272461 -0.228423\n-5.272461 -0.228423 -5.272461\n-0.228423 -5.272461 -5.272461\nCa In Ge O\n1 4 4 14\ndirect\n0.737591 0.737591 0.737591 Ca\n0.460783 0.460783 0.006452 In\n0.460783 0.006452 0.460783 In\n0.006452 0.460783 0.460783 In\n0.491805 0.491805 0.491805 In\n0.006829 0.006829 0.500238 Ge\n0.006829 0.500238 0.006829 Ge\n0.500238 0.006829 0.006829 Ge\n0.012262 0.012262 0.012262 Ge\n0.374111 0.374111 0.374111 O\n0.615348 0.615348 0.615348 O\n0.340420 0.927119 0.927119 O\n0.927155 0.322858 0.322858 O\n0.927119 0.340420 0.927119 O\n0.322858 0.927155 0.322858 O\n0.927119 0.927119 0.340420 O\n0.322858 0.322858 0.927155 O\n0.670696 0.082494 0.082494 O\n0.089388 0.687554 0.687554 O\n0.082494 0.670696 0.082494 O\n0.687554 0.089388 0.687554 O\n0.082494 0.082494 0.670696 O\n0.687554 0.687554 0.089388 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Ca",
"In",
"Ge",
"O"
],
"chemical_system": "Ca-Ge-In-O",
"density": 6.142393549655608,
"density_atomic": 0.08391132306713783,
"volume": 274.0988839086424,
"volume_molar": 7.176791569811928,
"formula_full": "Ca1 In4 Ge4 O14",
"formula_reduced": "CaIn4(Ge2O7)2",
"formula_anonymous": "AB4C4D14",
"energy": -144.10074803999998,
"energy_per_atom": -6.265249914782608,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.48274804,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.953000Z",
"spacegroup": 160
},
{
"id": "mp-1094153",
"created_at": "2022-09-04T14:39:11.547511Z",
"structure_string": "Ce12 Se24\n1.0\n9.528280 -16.503466 0.000000\n9.528280 16.503466 0.000000\n0.000000 0.000000 7.214396\nCe Se\n12 24\ndirect\n0.348957 0.488479 0.521904 Ce\n0.139522 0.651043 0.521904 Ce\n0.511521 0.860478 0.521904 Ce\n0.860478 0.511521 0.021904 Ce\n0.651043 0.139522 0.021904 Ce\n0.488479 0.348957 0.021904 Ce\n0.651043 0.511521 0.478096 Ce\n0.860478 0.348957 0.478096 Ce\n0.488479 0.139522 0.478096 Ce\n0.139522 0.488479 0.978096 Ce\n0.348957 0.860478 0.978096 Ce\n0.511521 0.651043 0.978096 Ce\n0.389346 0.778693 0.750000 Se\n0.389346 0.610654 0.750000 Se\n0.221307 0.610654 0.750000 Se\n0.610654 0.221307 0.250000 Se\n0.610654 0.389346 0.250000 Se\n0.778693 0.389346 0.250000 Se\n0.395863 0.791725 0.250000 Se\n0.395863 0.604137 0.250000 Se\n0.208275 0.604137 0.250000 Se\n0.604137 0.208275 0.750000 Se\n0.604137 0.395863 0.750000 Se\n0.791725 0.395863 0.750000 Se\n0.500000 0.500000 0.500000 Se\n0.000000 0.500000 0.500000 Se\n0.500000 0.000000 0.500000 Se\n0.000000 0.500000 0.000000 Se\n0.500000 0.000000 0.000000 Se\n0.500000 0.500000 0.000000 Se\n0.206442 0.793558 0.750000 Se\n0.587117 0.793558 0.750000 Se\n0.206442 0.412883 0.750000 Se\n0.412883 0.206442 0.250000 Se\n0.793558 0.587117 0.250000 Se\n0.793558 0.206442 0.250000 Se\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 2.6174561997229144,
"density_atomic": 0.01586656277092027,
"volume": 2268.922420045484,
"volume_molar": 37.95491718620487,
"formula_full": "Ce12 Se24",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -199.66598709000004,
"energy_per_atom": -5.5462774191666675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.33798709,
"band_gap": 0.1506,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.024103,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.370000Z",
"spacegroup": 163
},
{
"id": "mp-772861",
"created_at": "2022-09-04T14:39:09.355220Z",
"structure_string": "Ba4 Sr8 I24\n1.0\n8.170479 0.000000 0.000000\n0.000000 8.170479 0.000000\n0.000000 0.000000 24.566283\nBa Sr I\n4 8 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.500000 0.168002 Sr\n0.000000 0.000000 0.331282 Sr\n0.000000 0.000000 0.668718 Sr\n0.000000 0.500000 0.831998 Sr\n0.500000 0.500000 0.331282 Sr\n0.500000 0.000000 0.168002 Sr\n0.500000 0.000000 0.831998 Sr\n0.500000 0.500000 0.668718 Sr\n0.233591 0.758259 0.586710 I\n0.234625 0.743510 0.086760 I\n0.256490 0.234625 0.913240 I\n0.258259 0.733591 0.413290 I\n0.235218 0.265332 0.250452 I\n0.234668 0.264782 0.749548 I\n0.265332 0.764782 0.749548 I\n0.264782 0.765332 0.250452 I\n0.243510 0.734625 0.913240 I\n0.241741 0.233591 0.413290 I\n0.265375 0.243510 0.086760 I\n0.266409 0.258259 0.586710 I\n0.733591 0.741741 0.586710 I\n0.734625 0.756490 0.086760 I\n0.756490 0.265375 0.913240 I\n0.758259 0.766409 0.413290 I\n0.735218 0.234668 0.250452 I\n0.734668 0.235218 0.749548 I\n0.765332 0.735218 0.749548 I\n0.764782 0.734668 0.250452 I\n0.741741 0.266409 0.413290 I\n0.743510 0.765375 0.913240 I\n0.765375 0.256490 0.086760 I\n0.766409 0.241741 0.586710 I\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"I"
],
"chemical_system": "Ba-I-Sr",
"density": 4.349871067229659,
"density_atomic": 0.02195169268048949,
"volume": 1639.964649832974,
"volume_molar": 27.43360545199522,
"formula_full": "Ba4 Sr8 I24",
"formula_reduced": "BaSr2I6",
"formula_anonymous": "AB2C6",
"energy": -128.29796464999998,
"energy_per_atom": -3.5638323513888883,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.20196465,
"band_gap": 3.2767,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.006763,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.124000Z",
"spacegroup": 117
},
{
"id": "mp-1147603",
"created_at": "2022-09-04T14:39:12.223618Z",
"structure_string": "Li24 Zn12 P16 S64\n1.0\n9.325252 0.000000 0.000000\n-0.000471 11.594594 0.000000\n-0.010838 -0.013201 23.169920\nLi Zn P S\n24 12 16 64\ndirect\n0.747576 0.998878 0.121433 Li\n0.254603 0.250079 0.249490 Li\n0.249161 0.748734 0.247569 Li\n0.247921 0.247175 0.001547 Li\n0.501069 0.500308 0.749900 Li\n0.501821 0.001101 0.749151 Li\n0.503301 0.497809 0.500225 Li\n0.499699 0.001509 0.500755 Li\n0.002517 0.248669 0.625591 Li\n0.000817 0.749815 0.625215 Li\n0.508235 0.498666 0.249108 Li\n0.508159 0.000796 0.251954 Li\n0.995985 0.248321 0.377765 Li\n0.994015 0.748214 0.377234 Li\n0.502205 0.502918 0.000304 Li\n0.501470 0.997193 0.998399 Li\n0.994094 0.253680 0.123925 Li\n0.994721 0.749227 0.122814 Li\n0.996341 0.249544 0.872891 Li\n0.003182 0.752498 0.875168 Li\n0.505802 0.250522 0.376300 Li\n0.500138 0.747151 0.122917 Li\n0.504927 0.251140 0.125299 Li\n0.998952 0.997467 0.998725 Li\n0.500909 0.751774 0.875490 Zn\n0.505339 0.250538 0.874329 Zn\n0.499295 0.750397 0.625346 Zn\n0.500269 0.249285 0.624465 Zn\n0.999295 0.499579 0.749541 Zn\n0.999783 0.000414 0.750386 Zn\n0.504848 0.749584 0.376373 Zn\n0.998109 0.499430 0.501258 Zn\n0.997994 0.001786 0.500405 Zn\n0.988251 0.498965 0.250009 Zn\n0.994764 0.999939 0.250334 Zn\n0.991517 0.502137 0.000295 Zn\n0.750103 0.750000 0.750107 P\n0.750023 0.250317 0.749628 P\n0.749912 0.749705 0.500393 P\n0.750304 0.253777 0.500919 P\n0.250376 0.500018 0.624904 P\n0.250078 0.999691 0.625005 P\n0.751623 0.754469 0.250200 P\n0.746124 0.249599 0.249904 P\n0.249737 0.501193 0.372501 P\n0.249341 0.998564 0.376502 P\n0.746666 0.745748 0.001731 P\n0.752962 0.246401 0.997703 P\n0.246428 0.499553 0.125136 P\n0.253565 0.005302 0.126090 P\n0.252900 0.499309 0.875092 P\n0.247807 0.996520 0.874573 P\n0.869562 0.642722 0.947751 S\n0.872385 0.143542 0.946439 S\n0.864683 0.638598 0.697919 S\n0.864586 0.138650 0.697860 S\n0.364607 0.387199 0.822942 S\n0.372010 0.892394 0.822468 S\n0.862567 0.637072 0.448410 S\n0.863068 0.139118 0.448915 S\n0.364380 0.388670 0.572803 S\n0.364356 0.888178 0.572898 S\n0.865033 0.642530 0.197838 S\n0.871666 0.140448 0.196581 S\n0.368903 0.393672 0.321324 S\n0.367432 0.887187 0.322621 S\n0.366528 0.392610 0.074174 S\n0.368365 0.898103 0.075394 S\n0.634614 0.353892 0.694170 S\n0.636522 0.854043 0.694009 S\n0.638769 0.356165 0.446493 S\n0.636944 0.855196 0.444527 S\n0.136412 0.103787 0.569026 S\n0.136737 0.604572 0.569017 S\n0.638766 0.354669 0.195399 S\n0.630302 0.854828 0.196162 S\n0.130471 0.103129 0.319706 S\n0.125127 0.606900 0.318585 S\n0.628300 0.353296 0.946339 S\n0.636863 0.852382 0.944938 S\n0.125108 0.106045 0.074312 S\n0.128338 0.603513 0.071454 S\n0.137390 0.104039 0.818900 S\n0.134243 0.601459 0.820386 S\n0.864654 0.861326 0.802107 S\n0.863136 0.362557 0.801734 S\n0.865087 0.860875 0.552093 S\n0.871415 0.359688 0.553924 S\n0.364471 0.611456 0.677137 S\n0.364064 0.111597 0.676901 S\n0.869053 0.860799 0.303703 S\n0.872483 0.354156 0.302195 S\n0.364610 0.610686 0.425163 S\n0.365224 0.106010 0.425914 S\n0.865760 0.857383 0.052271 S\n0.862858 0.360116 0.051363 S\n0.366721 0.605218 0.177360 S\n0.373009 0.108529 0.180246 S\n0.365224 0.610532 0.927225 S\n0.368693 0.111228 0.926343 S\n0.635282 0.646332 0.805738 S\n0.637058 0.145518 0.805398 S\n0.634246 0.646383 0.555681 S\n0.637619 0.146703 0.556395 S\n0.136389 0.396081 0.680801 S\n0.135147 0.896158 0.680697 S\n0.634994 0.648911 0.304542 S\n0.636641 0.145671 0.304274 S\n0.133251 0.399553 0.428059 S\n0.127864 0.894510 0.428800 S\n0.633885 0.641079 0.054385 S\n0.631065 0.145024 0.052479 S\n0.124613 0.394388 0.180385 S\n0.126148 0.897007 0.179415 S\n0.130504 0.395880 0.930782 S\n0.138764 0.894630 0.929432 S\n",
"nsites": 116,
"nelements": 4,
"elements": [
"Li",
"Zn",
"P",
"S"
],
"chemical_system": "Li-P-S-Zn",
"density": 2.3194296345410383,
"density_atomic": 0.046303874499964225,
"volume": 2505.189927466861,
"volume_molar": 13.00569514977554,
"formula_full": "Li24 Zn12 P16 S64",
"formula_reduced": "Li6Zn3(PS4)4",
"formula_anonymous": "A3B4C6D16",
"energy": -529.2104012799999,
"energy_per_atom": -4.562158631724137,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -497.01840128,
"band_gap": 2.6073000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0568254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.446000Z",
"spacegroup": 1
}
]
}