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=30",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=28",
"results": [
{
"id": "mp-1195347",
"created_at": "2022-09-04T14:43:03.523066Z",
"structure_string": "Pr6 Ge26 Pt8\n1.0\n6.533595 6.529667 0.000000\n-6.533595 6.529667 0.000000\n0.000000 0.066781 9.262818\nPr Ge Pt\n6 26 8\ndirect\n0.000193 0.999440 0.503013 Pr\n0.999440 0.000193 0.003013 Pr\n0.748478 0.499913 0.251860 Pr\n0.499913 0.748478 0.751860 Pr\n0.499288 0.254905 0.753940 Pr\n0.254905 0.499288 0.253940 Pr\n0.002428 0.497706 0.749770 Ge\n0.497706 0.002428 0.249770 Ge\n0.151175 0.170671 0.255139 Ge\n0.170671 0.151175 0.755139 Ge\n0.166510 0.840467 0.752934 Ge\n0.840467 0.166510 0.252934 Ge\n0.687424 0.501436 0.614834 Ge\n0.501436 0.687424 0.114834 Ge\n0.385249 0.002560 0.505865 Ge\n0.002560 0.385249 0.005865 Ge\n0.999787 0.668455 0.100750 Ge\n0.668455 0.999787 0.600750 Ge\n0.502097 0.260339 0.141601 Ge\n0.260339 0.502097 0.641601 Ge\n0.001311 0.665355 0.409764 Ge\n0.665355 0.001311 0.909764 Ge\n0.212964 0.871874 0.252850 Ge\n0.871874 0.212964 0.752850 Ge\n0.378172 0.996745 0.986245 Ge\n0.996745 0.378172 0.486245 Ge\n0.662612 0.501933 0.917886 Ge\n0.501933 0.662612 0.417886 Ge\n0.885354 0.749967 0.753524 Ge\n0.749967 0.885354 0.253524 Ge\n0.496919 0.346504 0.423184 Ge\n0.346504 0.496919 0.923184 Ge\n0.748843 0.250548 0.503694 Pt\n0.250548 0.748843 0.003694 Pt\n0.252526 0.748240 0.502868 Pt\n0.748240 0.252526 0.002868 Pt\n0.754885 0.752025 0.501861 Pt\n0.752025 0.754885 0.001861 Pt\n0.249609 0.247093 0.006718 Pt\n0.247093 0.249609 0.506718 Pt\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Pr",
"Ge",
"Pt"
],
"chemical_system": "Ge-Pr-Pt",
"density": 9.023425025521298,
"density_atomic": 0.05061084878360635,
"volume": 790.3443819135597,
"volume_molar": 11.898912791896638,
"formula_full": "Pr6 Ge26 Pt8",
"formula_reduced": "Pr3Ge13Pt4",
"formula_anonymous": "A3B4C13",
"energy": -218.30316723000004,
"energy_per_atom": -5.457579180750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.30316723000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026342,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.452000Z",
"spacegroup": 9
},
{
"id": "mp-7810",
"created_at": "2022-09-04T14:43:02.960633Z",
"structure_string": "U4 V4 C8\n1.0\n3.191177 0.000000 0.000000\n0.000000 5.560077 0.000000\n0.000000 0.000000 10.778367\nU V C\n4 4 8\ndirect\n0.250000 0.078297 0.858762 U\n0.750000 0.921703 0.141238 U\n0.250000 0.578297 0.641238 U\n0.750000 0.421703 0.358762 U\n0.750000 0.078336 0.600649 V\n0.750000 0.578336 0.899351 V\n0.250000 0.921664 0.399351 V\n0.250000 0.421664 0.100649 V\n0.250000 0.734763 0.990701 C\n0.750000 0.265237 0.009299 C\n0.250000 0.234763 0.509299 C\n0.750000 0.765237 0.490701 C\n0.250000 0.168036 0.245927 C\n0.750000 0.331964 0.745927 C\n0.250000 0.668036 0.254073 C\n0.750000 0.831964 0.754073 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"U",
"V",
"C"
],
"chemical_system": "C-U-V",
"density": 10.87069713167109,
"density_atomic": 0.08366336270444241,
"volume": 191.24261185297087,
"volume_molar": 7.198062049303969,
"formula_full": "U4 V4 C8",
"formula_reduced": "UVC2",
"formula_anonymous": "ABC2",
"energy": -161.48558421,
"energy_per_atom": -10.092849013125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.48558421,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018944,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.860000Z",
"spacegroup": 62
},
{
"id": "mp-989402",
"created_at": "2022-09-04T14:43:02.969553Z",
"structure_string": "Sr6 In2 N1 F1\n1.0\n0.000000 5.324998 5.324998\n5.324998 0.000000 5.324998\n5.324998 5.324998 0.000000\nSr In N F\n6 2 1 1\ndirect\n0.240465 0.759535 0.759535 Sr\n0.240465 0.759535 0.240465 Sr\n0.759535 0.240465 0.759535 Sr\n0.759535 0.759535 0.240465 Sr\n0.240465 0.240465 0.759535 Sr\n0.759535 0.240465 0.240465 Sr\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"In",
"N",
"F"
],
"chemical_system": "F-In-N-Sr",
"density": 4.3349684735397975,
"density_atomic": 0.033114000983655585,
"volume": 301.98706598262777,
"volume_molar": 18.186086190467922,
"formula_full": "Sr6 In2 N1 F1",
"formula_reduced": "Sr6In2NF",
"formula_anonymous": "ABC2D6",
"energy": -35.884294960000005,
"energy_per_atom": -3.5884294960000007,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.42229496,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0703162,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.184000Z",
"spacegroup": 225
},
{
"id": "mp-1445089",
"created_at": "2022-09-04T14:43:02.090415Z",
"structure_string": "Mo4 O12\n1.0\n5.400018 0.000000 0.000000\n0.202640 5.436565 0.000000\n0.121509 0.060243 7.795478\nMo O\n4 12\ndirect\n0.477272 0.989558 0.975290 Mo\n0.967820 0.481310 0.985043 Mo\n0.978675 0.486779 0.474951 Mo\n0.461756 0.996633 0.485308 Mo\n0.288042 0.286843 0.539189 O\n0.788725 0.226910 0.473399 O\n0.232565 0.781564 0.974538 O\n0.735313 0.730188 0.037872 O\n0.736151 0.731444 0.482249 O\n0.228509 0.782709 0.532421 O\n0.786375 0.222469 0.033676 O\n0.290110 0.282014 0.981438 O\n0.948777 0.493329 0.758328 O\n0.447721 0.009030 0.258388 O\n0.066552 0.506840 0.253929 O\n0.565641 0.992377 0.753977 O\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Mo",
"O"
],
"chemical_system": "Mo-O",
"density": 4.177559206028882,
"density_atomic": 0.06991291979650652,
"volume": 228.85612625778938,
"volume_molar": 8.613773788204623,
"formula_full": "Mo4 O12",
"formula_reduced": "MoO3",
"formula_anonymous": "AB3",
"energy": -133.39176859,
"energy_per_atom": -8.336985536875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.33976859,
"band_gap": 1.8186,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002486,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.487000Z",
"spacegroup": 1
},
{
"id": "mp-722266",
"created_at": "2022-09-04T14:43:02.839560Z",
"structure_string": "Na8 Ge4 H64 Se12 O32\n1.0\n11.880970 0.000000 0.000000\n0.000000 9.938091 0.000000\n0.000000 0.601243 12.297017\nNa Ge H Se O\n8 4 64 12 32\ndirect\n0.660829 0.433883 0.852889 Na\n0.160829 0.566117 0.647111 Na\n0.339171 0.566117 0.147111 Na\n0.839171 0.433883 0.352889 Na\n0.850708 0.356525 0.679035 Na\n0.350708 0.643475 0.820965 Na\n0.149292 0.643475 0.320965 Na\n0.649292 0.356525 0.179035 Na\n0.904658 0.882314 0.985403 Ge\n0.404658 0.117686 0.514597 Ge\n0.095342 0.117686 0.014597 Ge\n0.595342 0.882314 0.485403 Ge\n0.872689 0.273277 0.906521 H\n0.372689 0.726723 0.593479 H\n0.127311 0.726723 0.093479 H\n0.627311 0.273277 0.406521 H\n0.779060 0.166234 0.884624 H\n0.279060 0.833766 0.615376 H\n0.220940 0.833766 0.115376 H\n0.720940 0.166234 0.384624 H\n0.567550 0.659140 0.720127 H\n0.067550 0.340860 0.779873 H\n0.432450 0.340860 0.279873 H\n0.932450 0.659140 0.220127 H\n0.602958 0.718877 0.831858 H\n0.102958 0.281123 0.668142 H\n0.397042 0.281123 0.168142 H\n0.897042 0.718877 0.331858 H\n0.894180 0.593558 0.538019 H\n0.394180 0.406442 0.961981 H\n0.105820 0.406442 0.461981 H\n0.605820 0.593558 0.038019 H\n0.762500 0.573302 0.528643 H\n0.262500 0.426698 0.971357 H\n0.237500 0.426698 0.471357 H\n0.737500 0.573302 0.028643 H\n0.601067 0.378881 0.612264 H\n0.101067 0.621119 0.887736 H\n0.398933 0.621119 0.387736 H\n0.898933 0.378881 0.112264 H\n0.625925 0.242820 0.670794 H\n0.125925 0.757180 0.829206 H\n0.374075 0.757180 0.329206 H\n0.874075 0.242820 0.170794 H\n0.875182 0.568298 0.851311 H\n0.375182 0.431702 0.648689 H\n0.124818 0.431702 0.148689 H\n0.624818 0.568298 0.351311 H\n0.824179 0.641007 0.747871 H\n0.324179 0.358993 0.752129 H\n0.175821 0.358993 0.252129 H\n0.675821 0.641007 0.247871 H\n0.838759 0.082379 0.575033 H\n0.338759 0.917621 0.924967 H\n0.161241 0.917621 0.424967 H\n0.661241 0.082379 0.075033 H\n0.941820 0.089596 0.654214 H\n0.441820 0.910404 0.845786 H\n0.058180 0.910404 0.345786 H\n0.558180 0.089596 0.154214 H\n0.465979 0.238624 0.873110 H\n0.965979 0.761376 0.626890 H\n0.534021 0.761376 0.126890 H\n0.034021 0.238624 0.373110 H\n0.537692 0.226646 0.981582 H\n0.037692 0.773354 0.518418 H\n0.462308 0.773354 0.018418 H\n0.962308 0.226646 0.481582 H\n0.801864 0.847084 0.613669 H\n0.301864 0.152916 0.886331 H\n0.198136 0.152916 0.386331 H\n0.698136 0.847084 0.113669 H\n0.798936 0.870246 0.741822 H\n0.298936 0.129754 0.758178 H\n0.201064 0.129754 0.258178 H\n0.701064 0.870246 0.241822 H\n0.955959 0.018625 0.140433 Se\n0.455959 0.981375 0.359567 Se\n0.044041 0.981375 0.859567 Se\n0.544041 0.018625 0.640433 Se\n0.721167 0.933978 0.927740 Se\n0.221167 0.066022 0.572260 Se\n0.278833 0.066022 0.072260 Se\n0.778833 0.933978 0.427740 Se\n0.941606 0.653320 0.028256 Se\n0.441606 0.346680 0.471744 Se\n0.058394 0.346680 0.971744 Se\n0.558394 0.653320 0.528256 Se\n0.799324 0.261935 0.870161 O\n0.299324 0.738065 0.629839 O\n0.200676 0.738065 0.129839 O\n0.700676 0.261935 0.370161 O\n0.560832 0.644607 0.800061 O\n0.060832 0.355393 0.699939 O\n0.439168 0.355393 0.199939 O\n0.939168 0.644607 0.300061 O\n0.835012 0.524910 0.528485 O\n0.335012 0.475090 0.971515 O\n0.164988 0.475090 0.471515 O\n0.664988 0.524910 0.028485 O\n0.644521 0.339378 0.673839 O\n0.144521 0.660622 0.826161 O\n0.355479 0.660622 0.326161 O\n0.855479 0.339378 0.173839 O\n0.835879 0.550606 0.783271 O\n0.335879 0.449394 0.716729 O\n0.164121 0.449394 0.216729 O\n0.664121 0.550606 0.283271 O\n0.892717 0.145415 0.606321 O\n0.392717 0.854585 0.893679 O\n0.107283 0.854585 0.393679 O\n0.607283 0.145415 0.106321 O\n0.513937 0.290083 0.921379 O\n0.013937 0.709917 0.578621 O\n0.486063 0.709917 0.078621 O\n0.986063 0.290083 0.421379 O\n0.832358 0.814875 0.685402 O\n0.332358 0.185125 0.814598 O\n0.167642 0.185125 0.314598 O\n0.667642 0.814875 0.185402 O\n",
"nsites": 120,
"nelements": 5,
"elements": [
"Na",
"Ge",
"H",
"Se",
"O"
],
"chemical_system": "Ge-H-Na-O-Se",
"density": 2.2855767420005915,
"density_atomic": 0.08264690684143222,
"volume": 1451.9599654253736,
"volume_molar": 7.2865894080636116,
"formula_full": "Na8 Ge4 H64 Se12 O32",
"formula_reduced": "Na2GeH16Se3O8",
"formula_anonymous": "AB2C3D8E16",
"energy": -590.86190747,
"energy_per_atom": -4.923849228916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -563.21390747,
"band_gap": 1.9147,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001608,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.242000Z",
"spacegroup": 14
},
{
"id": "mp-1227935",
"created_at": "2022-09-04T14:43:04.393193Z",
"structure_string": "Ca20 Si3 Ge9 O44\n1.0\n5.433568 4.396333 -0.649591\n5.421916 -4.396727 -11.696706\n-5.446247 4.397164 -10.397875\nCa Si Ge O\n20 3 9 44\ndirect\n0.017994 0.132189 0.114239 Ca\n0.015795 0.632314 0.616450 Ca\n0.984135 0.867635 0.883590 Ca\n0.985152 0.368955 0.383738 Ca\n0.295649 0.852069 0.147821 Ca\n0.295471 0.352410 0.647868 Ca\n0.704286 0.647865 0.352125 Ca\n0.704507 0.147783 0.852398 Ca\n0.681806 0.411365 0.088200 Ca\n0.681989 0.907608 0.592241 Ca\n0.316825 0.591609 0.908550 Ca\n0.321570 0.089962 0.409228 Ca\n0.917854 0.392042 0.849925 Ca\n0.917757 0.891562 0.349519 Ca\n0.541861 0.579996 0.662051 Ca\n0.542307 0.079362 0.161665 Ca\n0.081934 0.608177 0.149655 Ca\n0.083313 0.107941 0.651716 Ca\n0.456556 0.421652 0.337930 Ca\n0.458183 0.919692 0.838193 Ca\n0.189550 0.325921 0.136575 Si\n0.189278 0.825934 0.636477 Si\n0.810625 0.674095 0.863588 Si\n0.811299 0.173625 0.362185 Ge\n0.436259 0.352437 0.915951 Ge\n0.436485 0.852283 0.415988 Ge\n0.563397 0.647674 0.084105 Ge\n0.560103 0.146906 0.587011 Ge\n0.208037 0.112467 0.904536 Ge\n0.207733 0.612695 0.404853 Ge\n0.792210 0.887247 0.094999 Ge\n0.792175 0.387490 0.595367 Ge\n0.344815 0.384937 0.039839 O\n0.344991 0.884783 0.540070 O\n0.655062 0.615171 0.959933 O\n0.645431 0.109973 0.464952 O\n0.632979 0.331554 0.698646 O\n0.632992 0.831587 0.198487 O\n0.366968 0.668310 0.301520 O\n0.367036 0.168471 0.801285 O\n0.281850 0.689909 0.706818 O\n0.282313 0.189868 0.207058 O\n0.983045 0.339103 0.057618 O\n0.982874 0.839728 0.557181 O\n0.714703 0.319313 0.288757 O\n0.718058 0.809952 0.793422 O\n0.016960 0.660581 0.942596 O\n0.030067 0.161599 0.446737 O\n0.232172 0.398508 0.809946 O\n0.232523 0.898340 0.309935 O\n0.588275 0.220462 0.987824 O\n0.588569 0.720325 0.488130 O\n0.767622 0.601848 0.189911 O\n0.767603 0.101812 0.690361 O\n0.411515 0.779646 0.011996 O\n0.411987 0.279856 0.512413 O\n0.836509 0.613103 0.776627 O\n0.836908 0.107120 0.270221 O\n0.163499 0.387071 0.223278 O\n0.163280 0.886646 0.723618 O\n0.144333 0.509876 0.364636 O\n0.144840 0.009199 0.865182 O\n0.855192 0.490595 0.635523 O\n0.855615 0.990192 0.134526 O\n0.578936 0.455234 0.875878 O\n0.579266 0.954788 0.375974 O\n0.419978 0.545513 0.123319 O\n0.418639 0.043866 0.627365 O\n0.299098 0.546990 0.559651 O\n0.299414 0.046860 0.059316 O\n0.987582 0.202942 0.903327 O\n0.987258 0.702687 0.403889 O\n0.700857 0.453320 0.440635 O\n0.700795 0.952968 0.940198 O\n0.012768 0.796972 0.096154 O\n0.012726 0.297458 0.596510 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Ca",
"Si",
"Ge",
"O"
],
"chemical_system": "Ca-Ge-O-Si",
"density": 3.5284623156759993,
"density_atomic": 0.07198039179696358,
"volume": 1055.843099803827,
"volume_molar": 8.366362851964967,
"formula_full": "Ca20 Si3 Ge9 O44",
"formula_reduced": "Ca20Si3Ge9O44",
"formula_anonymous": "A3B9C20D44",
"energy": -547.0491964099999,
"energy_per_atom": -7.198015742236841,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.82119641,
"band_gap": 3.8254,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0105004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.354000Z",
"spacegroup": 1
},
{
"id": "mp-3457",
"created_at": "2022-09-04T14:43:03.432212Z",
"structure_string": "Er4 P20 O56\n1.0\n8.794976 0.000000 0.000000\n0.000000 9.152602 0.000000\n0.000000 0.000000 12.765233\nEr P O\n4 20 56\ndirect\n0.021192 0.554831 0.750000 Er\n0.521192 0.945169 0.750000 Er\n0.478808 0.054831 0.250000 Er\n0.978808 0.445169 0.250000 Er\n0.426166 0.503125 0.750000 P\n0.926166 0.996875 0.750000 P\n0.073834 0.003125 0.250000 P\n0.573834 0.496875 0.250000 P\n0.009254 0.794991 0.081221 P\n0.509254 0.705009 0.418779 P\n0.490746 0.294991 0.918779 P\n0.990746 0.205009 0.581221 P\n0.990746 0.205009 0.918779 P\n0.490746 0.294991 0.581221 P\n0.509254 0.705009 0.081221 P\n0.009254 0.794991 0.418779 P\n0.757442 0.727501 0.928854 P\n0.257442 0.772499 0.571146 P\n0.742558 0.227501 0.071146 P\n0.242558 0.272499 0.428854 P\n0.242558 0.272499 0.071146 P\n0.742558 0.227501 0.428854 P\n0.257442 0.772499 0.928854 P\n0.757442 0.727501 0.571146 P\n0.829566 0.605919 0.869789 O\n0.329566 0.894081 0.630211 O\n0.670434 0.105919 0.130211 O\n0.170434 0.394081 0.369789 O\n0.170434 0.394081 0.130211 O\n0.670434 0.105919 0.369789 O\n0.329566 0.894081 0.869789 O\n0.829566 0.605919 0.630211 O\n0.268945 0.440528 0.750000 O\n0.768945 0.059472 0.750000 O\n0.231055 0.940528 0.250000 O\n0.731055 0.559472 0.250000 O\n0.976208 0.930892 0.153110 O\n0.476208 0.569108 0.346890 O\n0.523792 0.430892 0.846890 O\n0.023792 0.069108 0.653110 O\n0.023792 0.069108 0.846890 O\n0.523792 0.430892 0.653110 O\n0.476208 0.569108 0.153110 O\n0.885316 0.818935 0.993713 O\n0.976208 0.930892 0.346890 O\n0.461271 0.661229 0.750000 O\n0.538729 0.338771 0.250000 O\n0.038729 0.161229 0.250000 O\n0.841986 0.338820 0.378332 O\n0.341986 0.161180 0.121668 O\n0.658014 0.838820 0.621668 O\n0.158014 0.661180 0.878332 O\n0.158014 0.661180 0.621668 O\n0.658014 0.838820 0.878332 O\n0.341986 0.161180 0.378332 O\n0.841986 0.338820 0.121668 O\n0.163429 0.843041 0.473524 O\n0.663429 0.656959 0.026476 O\n0.336571 0.343041 0.526476 O\n0.836571 0.156959 0.973524 O\n0.836571 0.156959 0.526476 O\n0.336571 0.343041 0.973524 O\n0.663429 0.656959 0.473524 O\n0.163429 0.843041 0.026476 O\n0.009079 0.651674 0.365698 O\n0.509079 0.848326 0.134302 O\n0.490921 0.151674 0.634302 O\n0.990921 0.348326 0.865698 O\n0.990921 0.348326 0.634302 O\n0.490921 0.151674 0.865698 O\n0.509079 0.848326 0.365698 O\n0.009079 0.651674 0.134302 O\n0.885316 0.818935 0.506287 O\n0.385316 0.681065 0.993713 O\n0.614684 0.318935 0.493713 O\n0.114684 0.181065 0.006287 O\n0.114684 0.181065 0.493713 O\n0.614684 0.318935 0.006287 O\n0.385316 0.681065 0.506287 O\n0.961271 0.838771 0.750000 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Er",
"P",
"O"
],
"chemical_system": "Er-O-P",
"density": 3.5301139037777367,
"density_atomic": 0.07785419249145248,
"volume": 1027.5618748313793,
"volume_molar": 7.735152812305086,
"formula_full": "Er4 P20 O56",
"formula_reduced": "ErP5O14",
"formula_anonymous": "AB5C14",
"energy": -629.4533155299999,
"energy_per_atom": -7.868166444124999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -590.98131553,
"band_gap": 5.444100000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000536,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.768000Z",
"spacegroup": 62
},
{
"id": "mp-1105786",
"created_at": "2022-09-04T14:43:03.432958Z",
"structure_string": "Dy14 Rh6\n1.0\n4.900126 -8.487268 0.000000\n4.900126 8.487268 0.000000\n0.000000 0.000000 6.154417\nDy Rh\n14 6\ndirect\n0.666667 0.333333 0.535006 Dy\n0.333333 0.666667 0.035006 Dy\n0.875463 0.750925 0.742273 Dy\n0.249075 0.124537 0.742273 Dy\n0.875463 0.124537 0.742273 Dy\n0.124537 0.249075 0.242273 Dy\n0.750925 0.875463 0.242273 Dy\n0.124537 0.875463 0.242273 Dy\n0.459329 0.918659 0.547280 Dy\n0.081341 0.540671 0.547280 Dy\n0.459329 0.540671 0.547280 Dy\n0.540671 0.081341 0.047280 Dy\n0.918659 0.459329 0.047280 Dy\n0.540671 0.459329 0.047280 Dy\n0.189608 0.379215 0.812351 Rh\n0.620785 0.810392 0.812351 Rh\n0.189608 0.810392 0.812351 Rh\n0.810392 0.620785 0.312351 Rh\n0.379215 0.189608 0.312351 Rh\n0.810392 0.189608 0.312351 Rh\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Dy",
"Rh"
],
"chemical_system": "Dy-Rh",
"density": 9.38253789363904,
"density_atomic": 0.039069505776662364,
"volume": 511.9081903499974,
"volume_molar": 15.413915892422791,
"formula_full": "Dy14 Rh6",
"formula_reduced": "Dy7Rh3",
"formula_anonymous": "A3B7",
"energy": -121.01536833,
"energy_per_atom": -6.0507684165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.01536833,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002537,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.071000Z",
"spacegroup": 186
},
{
"id": "mp-1227942",
"created_at": "2022-09-04T14:43:03.437728Z",
"structure_string": "Ba1 Ga1 Ge1\n1.0\n2.203452 -3.816491 0.000000\n2.203452 3.816491 0.000000\n0.000000 0.000000 5.104419\nBa Ga Ge\n1 1 1\ndirect\n0.666667 0.333333 0.000000 Ba\n0.000000 0.000000 0.500000 Ga\n0.333333 0.666667 0.500000 Ge\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"Ge"
],
"chemical_system": "Ba-Ga-Ge",
"density": 5.409808442693306,
"density_atomic": 0.034944361190382876,
"volume": 85.85076097558301,
"volume_molar": 17.23351223160253,
"formula_full": "Ba1 Ga1 Ge1",
"formula_reduced": "BaGaGe",
"formula_anonymous": "ABC",
"energy": -11.19638082,
"energy_per_atom": -3.73212694,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.19638082,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000678,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.806000Z",
"spacegroup": 187
},
{
"id": "mp-1246344",
"created_at": "2022-09-04T14:43:02.863023Z",
"structure_string": "Os4 C6 N12\n1.0\n10.164136 -0.427411 -0.154253\n1.587731 5.044117 0.000000\n-27.262441 8.581367 5.133003\nOs C N\n4 6 12\ndirect\n0.952710 0.998503 0.150309 Os\n0.952710 0.048786 0.650309 Os\n0.047282 0.001491 0.849708 Os\n0.047282 0.951226 0.349708 Os\n0.014485 0.655643 0.083449 C\n0.000003 0.688039 0.750010 C\n0.985506 0.670135 0.416566 C\n0.014485 0.329872 0.583449 C\n0.985506 0.344360 0.916566 C\n0.000003 0.311958 0.250010 C\n0.884460 0.746541 0.081395 N\n0.102201 0.638788 0.826662 N\n0.953503 0.648975 0.448221 N\n0.884460 0.368998 0.581395 N\n0.953503 0.397522 0.948221 N\n0.102201 0.259011 0.326662 N\n0.115556 0.253468 0.918628 N\n0.897821 0.361204 0.173364 N\n0.046472 0.351042 0.551788 N\n0.115556 0.630976 0.418628 N\n0.046472 0.602486 0.051788 N\n0.897821 0.740975 0.673364 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Os",
"C",
"N"
],
"chemical_system": "C-N-Os",
"density": 6.831380794218514,
"density_atomic": 0.09041072957005487,
"volume": 243.33395056781697,
"volume_molar": 6.6608695545739804,
"formula_full": "Os4 C6 N12",
"formula_reduced": "Os2(CN2)3",
"formula_anonymous": "A2B3C6",
"energy": -194.24453982,
"energy_per_atom": -8.829297264545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.91253982,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.839000Z",
"spacegroup": 15
},
{
"id": "mp-1208250",
"created_at": "2022-09-04T14:43:03.460390Z",
"structure_string": "Tm4 P8 O8\n1.0\n-4.803768 4.803768 7.443173\n4.803768 -4.803768 7.443173\n4.803768 4.803768 -7.443173\nTm P O\n4 8 8\ndirect\n0.875000 0.125000 0.750000 Tm\n0.375000 0.125000 0.250000 Tm\n0.875000 0.625000 0.750000 Tm\n0.875000 0.125000 0.250000 Tm\n0.665913 0.305965 0.359948 P\n0.946017 0.305965 0.640052 P\n0.055965 0.196017 0.140052 P\n0.803983 0.944035 0.859948 P\n0.084087 0.944035 0.140052 P\n0.055965 0.915913 0.859948 P\n0.694035 0.053983 0.359948 P\n0.694035 0.334087 0.640052 P\n0.473814 0.267845 0.205970 O\n0.061875 0.267845 0.794030 O\n0.017845 0.311875 0.294030 O\n0.688125 0.982155 0.705970 O\n0.276186 0.982155 0.294030 O\n0.017845 0.723814 0.705970 O\n0.732155 0.938125 0.205970 O\n0.732155 0.526186 0.794030 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Tm",
"P",
"O"
],
"chemical_system": "O-P-Tm",
"density": 2.541472196006142,
"density_atomic": 0.02911037777195099,
"volume": 687.0402080206186,
"volume_molar": 20.687264202399234,
"formula_full": "Tm4 P8 O8",
"formula_reduced": "Tm(PO)2",
"formula_anonymous": "AB2C2",
"energy": -131.55476432,
"energy_per_atom": -6.577738216,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.05876432,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.005054,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.098000Z",
"spacegroup": 141
},
{
"id": "mp-557549",
"created_at": "2022-09-04T14:43:04.710279Z",
"structure_string": "Na8 Y4 Mo4 P4 O32\n1.0\n-3.484837 6.121956 9.109894\n3.484837 -6.121956 9.109894\n3.484837 6.121956 -9.109894\nNa Y Mo P O\n8 4 4 4 32\ndirect\n0.710920 0.663539 0.068612 Na\n0.210920 0.142308 0.047381 Na\n0.289080 0.336461 0.931388 Na\n0.094927 0.642308 0.431388 Na\n0.405073 0.836461 0.547381 Na\n0.789080 0.857692 0.952619 Na\n0.905073 0.357692 0.568612 Na\n0.594927 0.163539 0.452619 Na\n0.822127 0.750000 0.572127 Y\n0.177873 0.250000 0.427873 Y\n0.322127 0.750000 0.072127 Y\n0.677873 0.250000 0.927873 Y\n0.571901 0.321901 0.250000 Mo\n0.928099 0.178099 0.750000 Mo\n0.428099 0.678099 0.750000 Mo\n0.071901 0.821901 0.250000 Mo\n0.069105 0.750000 0.819105 P\n0.569105 0.750000 0.319105 P\n0.930895 0.250000 0.180895 P\n0.430895 0.250000 0.680895 P\n0.925684 0.695160 0.756823 O\n0.652944 0.588360 0.483801 O\n0.061663 0.804840 0.730524 O\n0.601555 0.691576 0.828874 O\n0.574316 0.331139 0.769476 O\n0.898445 0.727319 0.090020 O\n0.425684 0.668861 0.230524 O\n0.140035 0.567714 0.724046 O\n0.395440 0.830857 0.983801 O\n0.656332 0.584011 0.224046 O\n0.074316 0.304840 0.243177 O\n0.362701 0.772681 0.671126 O\n0.152944 0.669143 0.064584 O\n0.859965 0.432286 0.275954 O\n0.359965 0.084011 0.427679 O\n0.561663 0.831139 0.256823 O\n0.843668 0.067714 0.927679 O\n0.847056 0.330857 0.935416 O\n0.438337 0.168861 0.743177 O\n0.101555 0.272681 0.909980 O\n0.862701 0.191576 0.590020 O\n0.938337 0.195160 0.269476 O\n0.347056 0.411640 0.516199 O\n0.640035 0.915989 0.572321 O\n0.104560 0.088360 0.435416 O\n0.604560 0.169143 0.016199 O\n0.895440 0.911640 0.564584 O\n0.637299 0.227319 0.328874 O\n0.137299 0.808424 0.409980 O\n0.156332 0.932286 0.072321 O\n0.398445 0.308424 0.171126 O\n0.343668 0.415989 0.775954 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Na",
"Y",
"Mo",
"P",
"O"
],
"chemical_system": "Mo-Na-O-P-Y",
"density": 3.330417202492844,
"density_atomic": 0.06688940850315242,
"volume": 777.4025987619445,
"volume_molar": 9.00313053256583,
"formula_full": "Na8 Y4 Mo4 P4 O32",
"formula_reduced": "Na2YMoPO8",
"formula_anonymous": "ABCD2E8",
"energy": -403.58240468,
"energy_per_atom": -7.761200090000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.79040468,
"band_gap": 4.1934000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025964,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.959000Z",
"spacegroup": 73
}
]
}