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=12111",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12109",
"results": [
{
"id": "mp-1210548",
"created_at": "2022-09-04T14:40:26.791207Z",
"structure_string": "Nb1 N3 F12\n1.0\n-3.490245 -6.045282 -0.690121\n-4.164486 6.434555 0.345061\n-0.149549 -0.259027 -6.264482\nNb N F\n1 3 12\ndirect\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.000000 0.500000 0.000000 N\n0.685851 0.819152 0.014401 F\n0.314149 0.180848 0.985599 F\n0.886923 0.471891 0.792441 F\n0.133300 0.819152 0.985599 F\n0.113077 0.528109 0.207559 F\n0.866700 0.180848 0.014401 F\n0.891407 0.829419 0.295174 F\n0.584968 0.471891 0.207559 F\n0.108593 0.170581 0.704826 F\n0.415032 0.528109 0.792441 F\n0.938011 0.829419 0.704826 F\n0.061989 0.170581 0.295174 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Nb",
"N",
"F"
],
"chemical_system": "F-N-Nb",
"density": 2.0290862211253664,
"density_atomic": 0.05387355822258875,
"volume": 296.99170665306696,
"volume_molar": 11.178286637608736,
"formula_full": "Nb1 N3 F12",
"formula_reduced": "Nb(NF4)3",
"formula_anonymous": "AB3C12",
"energy": -71.59936956,
"energy_per_atom": -4.4749605975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.05536956,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000127,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.075000Z",
"spacegroup": 12
},
{
"id": "mp-771916",
"created_at": "2022-09-04T14:40:26.837061Z",
"structure_string": "Li4 Ni2 H16 C4 O20\n1.0\n5.891070 0.000000 0.000000\n0.000000 6.059577 0.000000\n0.000000 4.542050 11.199574\nLi Ni H C O\n4 2 16 4 20\ndirect\n0.277072 0.778350 0.815445 Li\n0.777072 0.221650 0.684555 Li\n0.222928 0.778350 0.315445 Li\n0.722928 0.221650 0.184555 Li\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.687872 0.765288 0.983803 H\n0.672860 0.329269 0.928580 H\n0.910252 0.449580 0.896391 H\n0.835617 0.809621 0.863414 H\n0.410252 0.550420 0.603609 H\n0.172860 0.670731 0.571420 H\n0.335617 0.190379 0.636586 H\n0.187872 0.234712 0.516197 H\n0.812128 0.765288 0.483803 H\n0.664383 0.809621 0.363414 H\n0.827140 0.329269 0.428580 H\n0.589748 0.449580 0.396391 H\n0.164383 0.190379 0.136586 H\n0.089748 0.550420 0.103609 H\n0.327140 0.670731 0.071420 H\n0.312128 0.234712 0.016197 H\n0.356441 0.264595 0.815219 C\n0.856441 0.735405 0.684781 C\n0.143559 0.264595 0.315219 C\n0.643559 0.735405 0.184781 C\n0.829747 0.319457 0.961350 O\n0.397597 0.392593 0.878377 O\n0.752087 0.892196 0.909950 O\n0.204831 0.098130 0.846386 O\n0.971571 0.697376 0.782423 O\n0.471571 0.302624 0.717577 O\n0.704831 0.901870 0.653614 O\n0.897597 0.607407 0.621623 O\n0.329747 0.680543 0.538650 O\n0.252087 0.107804 0.590050 O\n0.747913 0.892196 0.409950 O\n0.670253 0.319457 0.461350 O\n0.102403 0.392593 0.378377 O\n0.295169 0.098130 0.346386 O\n0.528429 0.697376 0.282423 O\n0.028429 0.302624 0.217577 O\n0.795169 0.901870 0.153614 O\n0.247913 0.107804 0.090050 O\n0.602403 0.607407 0.121623 O\n0.170253 0.680543 0.038650 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Li",
"Ni",
"H",
"C",
"O"
],
"chemical_system": "C-H-Li-Ni-O",
"density": 2.198467679157188,
"density_atomic": 0.11505879895318502,
"volume": 399.79558641765783,
"volume_molar": 5.233968036160608,
"formula_full": "Li4 Ni2 H16 C4 O20",
"formula_reduced": "Li2NiH8(CO5)2",
"formula_anonymous": "AB2C2D8E10",
"energy": -281.23623218,
"energy_per_atom": -6.113831134347826,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.41423218,
"band_gap": 4.1397,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.772000Z",
"spacegroup": 14
},
{
"id": "mp-1223236",
"created_at": "2022-09-04T14:40:26.837020Z",
"structure_string": "La4 Ce1 Zn5\n1.0\n3.712655 0.000000 0.000000\n0.000000 3.712655 0.000000\n0.000000 0.000000 18.575569\nLa Ce Zn\n4 1 5\ndirect\n0.000000 0.000000 0.198711 La\n0.000000 0.000000 0.399774 La\n0.000000 0.000000 0.600226 La\n0.000000 0.000000 0.801289 La\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.097657 Zn\n0.500000 0.500000 0.299961 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.700039 Zn\n0.500000 0.500000 0.902343 Zn\n",
"nsites": 10,
"nelements": 3,
"elements": [
"La",
"Ce",
"Zn"
],
"chemical_system": "Ce-La-Zn",
"density": 6.633171611413055,
"density_atomic": 0.03905608308869023,
"volume": 256.04206077940717,
"volume_molar": 15.419213304940653,
"formula_full": "La4 Ce1 Zn5",
"formula_reduced": "La4CeZn5",
"formula_anonymous": "AB4C5",
"energy": -34.87634001,
"energy_per_atom": -3.487634001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.87634001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1115915,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.454000Z",
"spacegroup": 123
},
{
"id": "mp-1113063",
"created_at": "2022-09-04T14:40:26.849388Z",
"structure_string": "Cs2 Y1 In1 Br6\n1.0\n0.000000 5.992141 5.992141\n5.992141 0.000000 5.992141\n5.992141 5.992141 0.000000\nCs Y In Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 In\n0.766047 0.233953 0.233953 Br\n0.233953 0.233953 0.766047 Br\n0.233953 0.766047 0.766047 Br\n0.233953 0.766047 0.233953 Br\n0.766047 0.233953 0.766047 Br\n0.766047 0.766047 0.233953 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Y",
"In",
"Br"
],
"chemical_system": "Br-Cs-In-Y",
"density": 3.662017082091933,
"density_atomic": 0.023239347604090993,
"volume": 430.3046785289113,
"volume_molar": 25.913553437876544,
"formula_full": "Cs2 Y1 In1 Br6",
"formula_reduced": "Cs2YInBr6",
"formula_anonymous": "ABC2D6",
"energy": -40.47127834999999,
"energy_per_atom": -4.0471278349999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.26727835,
"band_gap": 2.9636,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007524,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.953000Z",
"spacegroup": 225
},
{
"id": "mp-685995",
"created_at": "2022-09-04T14:40:26.797430Z",
"structure_string": "Ta12 Pb8 O38\n1.0\n3.756228 6.531631 0.000000\n-3.756228 6.531631 0.000000\n0.000000 0.150354 18.447188\nTa Pb O\n12 8 38\ndirect\n0.167116 0.167116 0.671554 Ta\n0.666698 0.166196 0.668690 Ta\n0.166196 0.666698 0.668690 Ta\n0.000000 0.500000 0.000000 Ta\n0.335146 0.335146 0.835621 Ta\n0.664854 0.664854 0.164379 Ta\n0.500000 0.000000 0.000000 Ta\n0.333302 0.833804 0.331310 Ta\n0.000000 0.000000 0.500000 Ta\n0.833804 0.333302 0.331310 Ta\n0.500000 0.500000 0.000000 Ta\n0.832884 0.832884 0.328446 Ta\n0.826407 0.826407 0.828920 Pb\n0.000000 0.000000 0.000000 Pb\n0.173593 0.173593 0.171080 Pb\n0.342417 0.342417 0.323882 Pb\n0.500000 0.500000 0.500000 Pb\n0.657583 0.657583 0.676118 Pb\n0.000000 0.500000 0.500000 Pb\n0.500000 0.000000 0.500000 Pb\n0.454940 0.454940 0.897408 O\n0.872698 0.252632 0.683903 O\n0.079377 0.464641 0.895651 O\n0.252632 0.872698 0.683903 O\n0.796452 0.796452 0.976495 O\n0.202410 0.591453 0.018752 O\n0.193870 0.589003 0.772265 O\n0.787248 0.787248 0.231417 O\n0.464641 0.079377 0.895651 O\n0.873076 0.873076 0.691538 O\n0.591453 0.202410 0.018752 O\n0.408547 0.797590 0.981248 O\n0.589003 0.193870 0.772265 O\n0.410997 0.806130 0.227735 O\n0.126924 0.126924 0.308462 O\n0.539113 0.917056 0.355212 O\n0.535359 0.920623 0.104349 O\n0.127281 0.127281 0.559968 O\n0.806130 0.410997 0.227735 O\n0.797590 0.408547 0.981248 O\n0.212752 0.212752 0.768583 O\n0.203548 0.203548 0.023505 O\n0.917056 0.539113 0.355212 O\n0.334903 0.334903 0.440018 O\n0.747368 0.127302 0.316097 O\n0.920623 0.535359 0.104349 O\n0.745850 0.127143 0.562450 O\n0.460910 0.460910 0.649217 O\n0.872857 0.254150 0.437550 O\n0.127143 0.745850 0.562450 O\n0.127302 0.747368 0.316097 O\n0.545060 0.545060 0.102592 O\n0.539090 0.539090 0.350783 O\n0.254150 0.872857 0.437550 O\n0.665097 0.665097 0.559982 O\n0.082944 0.460887 0.644788 O\n0.460887 0.082944 0.644788 O\n0.872719 0.872719 0.440032 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Ta",
"Pb",
"O"
],
"chemical_system": "O-Pb-Ta",
"density": 8.139543484034116,
"density_atomic": 0.06407582945630565,
"volume": 905.1775137698553,
"volume_molar": 9.39845931156708,
"formula_full": "Ta12 Pb8 O38",
"formula_reduced": "Ta6Pb4O19",
"formula_anonymous": "A4B6C19",
"energy": -526.50897147,
"energy_per_atom": -9.077740887413793,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -500.40297147,
"band_gap": 0.5510000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035479,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.417000Z",
"spacegroup": 12
},
{
"id": "mp-849720",
"created_at": "2022-09-04T14:40:26.810594Z",
"structure_string": "Li2 Fe8 B8 O24\n1.0\n5.233435 0.000000 0.000000\n0.149924 9.155822 0.000000\n0.103888 0.015380 10.079500\nLi Fe B O\n2 8 8 24\ndirect\n0.335417 0.323173 0.898145 Li\n0.658051 0.677364 0.652824 Li\n0.148952 0.847252 0.627792 Fe\n0.170707 0.502014 0.130774 Fe\n0.321392 0.987565 0.876669 Fe\n0.334766 0.665652 0.380166 Fe\n0.675771 0.333452 0.629038 Fe\n0.672186 0.999422 0.126846 Fe\n0.835225 0.160074 0.377049 Fe\n0.823108 0.507351 0.882987 Fe\n0.173373 0.504166 0.627954 B\n0.171228 0.828722 0.128150 B\n0.339887 0.998699 0.373144 B\n0.324744 0.665863 0.873330 B\n0.648662 0.998820 0.627936 B\n0.668588 0.330325 0.127178 B\n0.841390 0.497253 0.381164 B\n0.828042 0.167381 0.880000 B\n0.095262 0.504338 0.334867 O\n0.088085 0.155609 0.882656 O\n0.184737 0.792731 0.842618 O\n0.255011 0.866737 0.422115 O\n0.183804 0.118652 0.370746 O\n0.198574 0.544015 0.928807 O\n0.326508 0.384726 0.650813 O\n0.330880 0.936678 0.076170 O\n0.278299 0.633937 0.580410 O\n0.287194 0.699635 0.175671 O\n0.410354 0.344266 0.108068 O\n0.405501 0.005756 0.686331 O\n0.594288 0.005034 0.327546 O\n0.576768 0.659051 0.843926 O\n0.704883 0.293148 0.829395 O\n0.753501 0.362240 0.429115 O\n0.684793 0.615759 0.382831 O\n0.669407 0.058748 0.930225 O\n0.826489 0.444291 0.089762 O\n0.779451 0.871759 0.620452 O\n0.747113 0.130153 0.575610 O\n0.780342 0.201483 0.174992 O\n0.915259 0.848960 0.131052 O\n0.910654 0.501448 0.658602 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.201323301723692,
"density_atomic": 0.08696132048611747,
"volume": 482.9733468307314,
"volume_molar": 6.92507970938801,
"formula_full": "Li2 Fe8 B8 O24",
"formula_reduced": "LiFe4(BO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -337.39305376,
"energy_per_atom": -8.033167946666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.85705376,
"band_gap": 1.6524,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 38.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.049000Z",
"spacegroup": 1
},
{
"id": "mp-779330",
"created_at": "2022-09-04T14:40:26.812431Z",
"structure_string": "Li8 Mn4 H32 S8 O48\n1.0\n0.001407 9.282657 -0.006707\n5.470701 -4.647249 9.436582\n12.525782 0.001837 0.135418\nLi Mn H S O\n8 4 32 8 48\ndirect\n0.008721 0.247969 0.307894 Li\n0.631319 0.273120 0.332538 Li\n0.365967 0.732881 0.160992 Li\n0.759994 0.751567 0.190584 Li\n0.241960 0.252490 0.808009 Li\n0.632856 0.269880 0.835200 Li\n0.364369 0.726294 0.668440 Li\n0.985752 0.748465 0.694540 Li\n0.998958 0.498649 0.001515 Mn\n0.251021 0.999289 0.251920 Mn\n0.499278 0.499509 0.500119 Mn\n0.746560 0.998475 0.750025 Mn\n0.014170 0.251397 0.038808 H\n0.727649 0.257652 0.053638 H\n0.357182 0.279502 0.044512 H\n0.976703 0.033388 0.175508 H\n0.556539 0.031986 0.173489 H\n0.813888 0.627354 0.004788 H\n0.312382 0.614930 0.009816 H\n0.401093 0.289573 0.166061 H\n0.112928 0.707354 0.336748 H\n0.694378 0.382934 0.491610 H\n0.236854 0.252234 0.541094 H\n0.181925 0.371416 0.495490 H\n0.526198 0.254185 0.556148 H\n0.916999 0.279543 0.543449 H\n0.056478 0.032399 0.675694 H\n0.475477 0.034299 0.673956 H\n0.524795 0.967676 0.322967 H\n0.943479 0.970877 0.324752 H\n0.078535 0.716025 0.458757 H\n0.470496 0.743017 0.449204 H\n0.813913 0.625348 0.510905 H\n0.764276 0.748486 0.456043 H\n0.300595 0.614778 0.505583 H\n0.888094 0.290877 0.664929 H\n0.594058 0.708129 0.835975 H\n0.684245 0.383827 0.991133 H\n0.187450 0.372853 0.993656 H\n0.442398 0.967475 0.824559 H\n0.024333 0.966341 0.825433 H\n0.637067 0.715385 0.958411 H\n0.273062 0.744123 0.947114 H\n0.987613 0.747590 0.957926 H\n0.755614 0.036244 0.018822 S\n0.524185 0.532094 0.204436 S\n0.989711 0.466041 0.296103 S\n0.276278 0.034918 0.521083 S\n0.720274 0.962367 0.479648 S\n0.006118 0.530159 0.706682 S\n0.478853 0.469914 0.795788 S\n0.242478 0.964956 0.980937 S\n0.922186 0.101953 0.035035 O\n0.667508 0.120156 0.017315 O\n0.082105 0.336024 0.046302 O\n0.745587 0.346827 0.051776 O\n0.373671 0.228811 0.128986 O\n0.021015 0.002487 0.250483 O\n0.480656 0.998584 0.248611 O\n0.674519 0.632192 0.101761 O\n0.992797 0.431233 0.195309 O\n0.388157 0.563622 0.159658 O\n0.487705 0.381761 0.250172 O\n0.269321 0.036725 0.402904 O\n0.780956 0.111800 0.373416 O\n0.667944 0.886438 0.125993 O\n0.234311 0.964392 0.098529 O\n0.103244 0.615891 0.252189 O\n0.821695 0.432612 0.341151 O\n0.562828 0.568887 0.303707 O\n0.039863 0.364938 0.397632 O\n0.177726 0.103047 0.536188 O\n0.449088 0.118583 0.517971 O\n0.252471 0.337131 0.547505 O\n0.595818 0.345235 0.552137 O\n0.145979 0.767992 0.373976 O\n0.853253 0.228734 0.629006 O\n0.403112 0.653921 0.448801 O\n0.747724 0.660915 0.454162 O\n0.978116 0.996246 0.751086 O\n0.518483 0.002356 0.748849 O\n0.547870 0.877927 0.482226 O\n0.821711 0.897663 0.462521 O\n0.956195 0.631033 0.604690 O\n0.442568 0.433470 0.695897 O\n0.173907 0.562347 0.661855 O\n0.891983 0.380200 0.751308 O\n0.762810 0.038753 0.900555 O\n0.330336 0.114291 0.872983 O\n0.213829 0.885943 0.628665 O\n0.726816 0.958716 0.598900 O\n0.514164 0.619942 0.749889 O\n0.613761 0.437932 0.841612 O\n0.003783 0.565557 0.806920 O\n0.327224 0.369731 0.897399 O\n0.620809 0.767928 0.874059 O\n0.251427 0.653589 0.950013 O\n0.917989 0.663260 0.950974 O\n0.331751 0.881481 0.983542 O\n0.076124 0.897096 0.965796 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Li",
"Mn",
"H",
"S",
"O"
],
"chemical_system": "H-Li-Mn-O-S",
"density": 2.029346556398081,
"density_atomic": 0.0917475752878916,
"volume": 1089.9470605758615,
"volume_molar": 6.563814619736085,
"formula_full": "Li8 Mn4 H32 S8 O48",
"formula_reduced": "Li2MnH8(SO6)2",
"formula_anonymous": "AB2C2D8E12",
"energy": -601.06563399,
"energy_per_atom": -6.010656339900001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -561.41763399,
"band_gap": 3.9071,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9951354,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.608000Z",
"spacegroup": 2
},
{
"id": "mp-1074846",
"created_at": "2022-09-04T14:40:26.816416Z",
"structure_string": "Mg14 Si8\n1.0\n5.270266 0.000000 0.000000\n-1.164105 5.990122 0.000000\n-1.090716 -1.819418 14.017087\nMg Si\n14 8\ndirect\n0.433734 0.282072 0.101064 Mg\n0.766610 0.070835 0.356736 Mg\n0.185371 0.489998 0.477843 Mg\n0.306194 0.225349 0.301065 Mg\n0.487453 0.801235 0.136371 Mg\n0.203614 0.748318 0.691885 Mg\n0.157704 0.242019 0.681698 Mg\n0.196114 0.978586 0.480098 Mg\n0.956098 0.452859 0.034074 Mg\n0.955026 0.931602 0.013863 Mg\n0.473673 0.516887 0.914364 Mg\n0.437332 0.005606 0.897570 Mg\n0.696822 0.823968 0.571260 Mg\n0.676975 0.321234 0.550859 Mg\n0.993639 0.616030 0.859558 Si\n0.895317 0.195138 0.179913 Si\n0.326541 0.754638 0.316022 Si\n0.635929 0.120988 0.728155 Si\n0.989630 0.198662 0.863362 Si\n0.899230 0.601320 0.229297 Si\n0.684026 0.579339 0.384991 Si\n0.646547 0.539667 0.726324 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.1200017204115826,
"density_atomic": 0.04971606061304097,
"volume": 442.5129370412989,
"volume_molar": 12.113069068107821,
"formula_full": "Mg14 Si8",
"formula_reduced": "Mg7Si4",
"formula_anonymous": "A4B7",
"energy": -62.80429349,
"energy_per_atom": -2.8547406131818183,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.37229349,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000506,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.713000Z",
"spacegroup": 1
},
{
"id": "mp-1096849",
"created_at": "2022-09-04T14:40:26.821734Z",
"structure_string": "Zn6 Ga4 S12\n1.0\n7.262786 4.965976 0.000000\n-7.262786 4.965976 0.000000\n0.000000 1.805076 6.639434\nZn Ga S\n6 4 12\ndirect\n0.306739 0.480002 0.516823 Zn\n0.519998 0.693261 0.983177 Zn\n0.693261 0.519998 0.483177 Zn\n0.480002 0.306739 0.016823 Zn\n0.179527 0.820473 0.250000 Zn\n0.820473 0.179527 0.750000 Zn\n0.985526 0.671991 0.862256 Ga\n0.328009 0.014474 0.637744 Ga\n0.014474 0.328009 0.137744 Ga\n0.671991 0.985526 0.362256 Ga\n0.137516 0.915648 0.956994 S\n0.084352 0.862484 0.543006 S\n0.862484 0.084352 0.043006 S\n0.915648 0.137516 0.456994 S\n0.295833 0.428915 0.169818 S\n0.571085 0.704167 0.330182 S\n0.704167 0.571085 0.830182 S\n0.428915 0.295833 0.669818 S\n0.534701 0.924030 0.736535 S\n0.075970 0.465299 0.763465 S\n0.465299 0.075970 0.263465 S\n0.924030 0.534701 0.236535 S\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Zn",
"Ga",
"S"
],
"chemical_system": "Ga-S-Zn",
"density": 3.66181090726726,
"density_atomic": 0.045936062175263505,
"volume": 478.92655482878905,
"volume_molar": 13.109832394912843,
"formula_full": "Zn6 Ga4 S12",
"formula_reduced": "Zn3(GaS3)2",
"formula_anonymous": "A2B3C6",
"energy": -86.1306979,
"energy_per_atom": -3.9150317227272726,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.0946979,
"band_gap": 0.9023,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013366,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.734000Z",
"spacegroup": 15
},
{
"id": "mp-772507",
"created_at": "2022-09-04T14:40:26.822835Z",
"structure_string": "Na6 Li6 Mn4 P4 C4 O28\n1.0\n6.772614 0.000000 0.000000\n-0.178396 8.772490 0.000000\n-0.036243 -0.165021 10.182383\nNa Li Mn P C O\n6 6 4 4 4 28\ndirect\n0.240480 0.917335 0.877224 Na\n0.501259 0.746165 0.623940 Na\n0.997835 0.746210 0.126374 Na\n0.501329 0.744433 0.124961 Na\n0.500814 0.253680 0.875327 Na\n0.499562 0.253803 0.375975 Na\n0.234725 0.915885 0.375320 Li\n0.024880 0.726539 0.612916 Li\n0.974909 0.273102 0.887806 Li\n0.983305 0.268317 0.383295 Li\n0.773798 0.087984 0.626552 Li\n0.763264 0.092373 0.127506 Li\n0.750371 0.638182 0.884424 Mn\n0.753845 0.641300 0.389769 Mn\n0.245486 0.353196 0.612165 Mn\n0.243833 0.357527 0.111431 Mn\n0.239159 0.584885 0.849857 P\n0.246469 0.591136 0.355122 P\n0.758863 0.405723 0.645238 P\n0.752173 0.403599 0.146117 P\n0.760881 0.955239 0.865738 C\n0.760573 0.955780 0.367062 C\n0.238817 0.043441 0.626717 C\n0.246286 0.059839 0.142960 C\n0.222557 0.898756 0.647461 O\n0.255334 0.914793 0.164928 O\n0.753781 0.916958 0.989193 O\n0.752226 0.915882 0.489401 O\n0.751582 0.850365 0.773827 O\n0.754286 0.851060 0.274022 O\n0.064922 0.681666 0.900038 O\n0.432611 0.672354 0.890183 O\n0.073700 0.695120 0.400179 O\n0.438912 0.678809 0.396276 O\n0.228362 0.573117 0.696498 O\n0.770831 0.570892 0.590454 O\n0.241797 0.572638 0.202402 O\n0.746801 0.564539 0.085177 O\n0.231815 0.420238 0.905010 O\n0.775171 0.419904 0.798323 O\n0.231164 0.429113 0.413808 O\n0.774897 0.424592 0.298441 O\n0.563233 0.320620 0.608202 O\n0.926628 0.303121 0.591893 O\n0.562404 0.307673 0.114253 O\n0.924794 0.306669 0.091944 O\n0.246049 0.139636 0.726041 O\n0.234042 0.154730 0.241362 O\n0.248570 0.094511 0.507358 O\n0.248930 0.112031 0.023818 O\n0.776618 0.097027 0.832052 O\n0.775065 0.097513 0.333662 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7977217896631306,
"density_atomic": 0.0859557054986656,
"volume": 604.9627502715019,
"volume_molar": 7.006097762868679,
"formula_full": "Na6 Li6 Mn4 P4 C4 O28",
"formula_reduced": "Na3Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -377.19769897,
"energy_per_atom": -7.25380190326923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.28969897,
"band_gap": 3.487,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0042962,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.333000Z",
"spacegroup": 1
},
{
"id": "mp-1094097",
"created_at": "2022-09-04T14:40:26.962005Z",
"structure_string": "Rb2 Ce2 Fe4 O9\n1.0\n3.994201 -7.891221 0.000000\n3.994201 7.891221 0.000000\n0.000000 0.000000 3.985023\nRb Ce Fe O\n2 2 4 9\ndirect\n0.000459 0.501752 0.500000 Rb\n0.498248 0.999541 0.500000 Rb\n0.750095 0.749591 0.500000 Ce\n0.250409 0.249905 0.500000 Ce\n0.122005 0.877995 0.000000 Fe\n0.891173 0.108827 0.000000 Fe\n0.374922 0.625078 0.000000 Fe\n0.608464 0.391536 0.000000 Fe\n0.836227 0.660161 0.000000 O\n0.339839 0.163773 0.000000 O\n0.160410 0.341283 0.000000 O\n0.658717 0.839590 0.000000 O\n0.083410 0.916590 0.500000 O\n0.903478 0.096522 0.500000 O\n0.415725 0.584275 0.500000 O\n0.598831 0.401169 0.500000 O\n0.254588 0.745412 0.000000 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Rb",
"Ce",
"Fe",
"O"
],
"chemical_system": "Ce-Fe-O-Rb",
"density": 5.410722010175102,
"density_atomic": 0.06767277272766206,
"volume": 251.2088586707346,
"volume_molar": 8.898912394553589,
"formula_full": "Rb2 Ce2 Fe4 O9",
"formula_reduced": "Rb2Ce2Fe4O9",
"formula_anonymous": "A2B2C4D9",
"energy": -130.81328914,
"energy_per_atom": -7.69489936117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.60628914,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.310015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.509000Z",
"spacegroup": 38
},
{
"id": "mp-1178822",
"created_at": "2022-09-04T14:40:26.836201Z",
"structure_string": "V8 C24\n1.0\n-6.143344 0.000000 0.000000\n-0.189411 -6.209507 0.000000\n2.063062 2.440176 7.356747\nV C\n8 24\ndirect\n0.048426 0.169768 0.581752 V\n0.534823 0.465431 0.493822 V\n0.495379 0.526725 0.926635 V\n0.971903 0.041667 0.037946 V\n0.551596 0.023181 0.536450 V\n0.021779 0.496697 0.454617 V\n0.931629 0.433921 0.966193 V\n0.591299 0.003090 0.075550 V\n0.301782 0.674238 0.430053 C\n0.106674 0.188060 0.319532 C\n0.734847 0.743230 0.917409 C\n0.743703 0.328476 0.090289 C\n0.155263 0.696647 0.111912 C\n0.948977 0.851449 0.357797 C\n0.821357 0.713315 0.761697 C\n0.305227 0.758912 0.625305 C\n0.866742 0.485163 0.659165 C\n0.903579 0.040002 0.285846 C\n0.418550 0.287731 0.206046 C\n0.333466 0.009672 0.699362 C\n0.750431 0.304187 0.695084 C\n0.841355 0.822919 0.486692 C\n0.266977 0.204367 0.024733 C\n0.367753 0.773164 0.110628 C\n0.861202 0.124868 0.772398 C\n0.358295 0.186414 0.870258 C\n0.351034 0.165785 0.331931 C\n0.649192 0.362474 0.238856 C\n0.124749 0.712988 0.290834 C\n0.844822 0.885644 0.678341 C\n0.321827 0.567559 0.691592 C\n0.475352 0.952251 0.271269 C\n",
"nsites": 32,
"nelements": 2,
"elements": [
"V",
"C"
],
"chemical_system": "C-V",
"density": 4.11697997671233,
"density_atomic": 0.11402555687901209,
"volume": 280.6388398870431,
"volume_molar": 5.281395614133988,
"formula_full": "V8 C24",
"formula_reduced": "VC3",
"formula_anonymous": "AB3",
"energy": -273.75471045,
"energy_per_atom": -8.5548347015625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.75471045,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1395443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.543000Z",
"spacegroup": 1
}
]
}