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_gap_direct&page=12160",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=12158",
"results": [
{
"id": "mp-735580",
"created_at": "2022-09-04T14:46:05.074125Z",
"structure_string": "K9 Mg3 Nb5 P8 O40\n1.0\n6.868827 0.000000 0.000000\n0.039418 7.025281 0.000000\n1.348042 1.171240 25.181860\nK Mg Nb P O\n9 3 5 8 40\ndirect\n0.465191 0.163650 0.662482 K\n0.339815 0.001598 0.274924 K\n0.699504 0.264343 0.051869 K\n0.828484 0.381969 0.543499 K\n0.090766 0.429839 0.166465 K\n0.202077 0.650394 0.857781 K\n0.682312 0.659209 0.896346 K\n0.340428 0.722801 0.747415 K\n0.751589 0.773314 0.367445 K\n0.594536 0.292847 0.386968 Mg\n0.340721 0.646675 0.611603 Mg\n0.674141 0.815810 0.123896 Mg\n0.501913 0.202611 0.852857 Nb\n0.385913 0.700660 0.050765 Nb\n0.189817 0.399281 0.978987 Nb\n0.268726 0.517831 0.483061 Nb\n0.791154 0.481686 0.736670 Nb\n0.863429 0.982097 0.737715 P\n0.800682 0.975831 0.216146 P\n0.016999 0.090327 0.860482 P\n0.022601 0.141450 0.377994 P\n0.988260 0.976242 0.653122 P\n0.072515 0.936859 0.125267 P\n0.322886 0.970053 0.513979 P\n0.980029 0.930102 0.991709 P\n0.433099 0.262538 0.922085 O\n0.472744 0.952299 0.835843 O\n0.114273 0.948671 0.382039 O\n0.488202 0.053366 0.364856 O\n0.236099 0.158590 0.501211 O\n0.049840 0.139504 0.979590 O\n0.741534 0.164735 0.737728 O\n0.900418 0.166110 0.207869 O\n0.176631 0.239434 0.848552 O\n0.810313 0.176678 0.859344 O\n0.093588 0.296398 0.340066 O\n0.837008 0.163346 0.412442 O\n0.431508 0.554334 0.984973 O\n0.538028 0.419337 0.802755 O\n0.499260 0.428441 0.450396 O\n0.419076 0.523028 0.242159 O\n0.111636 0.435625 0.047842 O\n0.209505 0.522427 0.556942 O\n0.934253 0.825613 0.175862 O\n0.965166 0.458402 0.681684 O\n0.014342 0.521532 0.938199 O\n0.045785 0.490023 0.451775 O\n0.659257 0.463102 0.323952 O\n0.951540 0.527835 0.788281 O\n0.525002 0.517142 0.201020 O\n0.569322 0.580157 0.093519 O\n0.569671 0.485933 0.620410 O\n0.529849 0.536919 0.677930 O\n0.164707 0.845636 0.650048 O\n0.862052 0.027236 0.608306 O\n0.189813 0.745295 0.110955 O\n0.902598 0.947794 0.082699 O\n0.322548 0.815407 0.474906 O\n0.159606 0.807954 0.998536 O\n0.740106 0.801877 0.733902 O\n0.795039 0.886006 0.271384 O\n0.042095 0.972915 0.769674 O\n0.409268 0.922301 0.566199 O\n0.604498 0.962503 0.187858 O\n0.498932 0.933278 0.050513 O\n",
"nsites": 65,
"nelements": 5,
"elements": [
"K",
"Mg",
"Nb",
"P",
"O"
],
"chemical_system": "K-Mg-Nb-O-P",
"density": 2.4284340736894707,
"density_atomic": 0.05349082217860717,
"volume": 1215.161729669501,
"volume_molar": 11.258269203438159,
"formula_full": "K9 Mg3 Nb5 P8 O40",
"formula_reduced": "K9Mg3Nb5(PO5)8",
"formula_anonymous": "A3B5C8D9E40",
"energy": -434.36713127,
"energy_per_atom": -6.682571250307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -427.92713127,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.2141402,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.534000Z",
"spacegroup": 1
},
{
"id": "mp-1521005",
"created_at": "2022-09-04T14:46:05.282330Z",
"structure_string": "Ba2 Sr2 Ca2 W2 O12\n1.0\n5.956196 0.015621 -0.016081\n0.013613 5.975105 0.025432\n-0.026689 0.032122 8.424350\nBa Sr Ca W O\n2 2 2 2 12\ndirect\n0.996539 0.022447 0.249342 Ba\n0.003461 0.977553 0.750658 Ba\n0.504434 0.533549 0.248815 Sr\n0.495566 0.466451 0.751185 Sr\n0.000000 0.500000 0.000000 Ca\n0.500000 -0.000000 0.500000 Ca\n0.500000 -0.000000 0.000000 W\n0.000000 0.500000 0.500000 W\n0.241779 0.200275 0.974230 O\n0.257878 0.696452 0.540154 O\n0.758221 0.799725 0.025770 O\n0.742122 0.303548 0.459846 O\n0.309004 0.736946 0.962391 O\n0.198730 0.242162 0.534683 O\n0.690996 0.263054 0.037609 O\n0.801270 0.757838 0.465317 O\n0.444861 0.970255 0.228316 O\n0.075372 0.497187 0.272934 O\n0.555139 0.029745 0.771684 O\n0.924628 0.502813 0.727066 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Ca",
"W",
"O"
],
"chemical_system": "Ba-Ca-O-Sr-W",
"density": 6.035699298443224,
"density_atomic": 0.06671023268086043,
"volume": 299.80408096729843,
"volume_molar": 9.02731188003754,
"formula_full": "Ba2 Sr2 Ca2 W2 O12",
"formula_reduced": "BaSrCaWO6",
"formula_anonymous": "ABCDE6",
"energy": -157.04839116,
"energy_per_atom": -7.852419557999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.92839116,
"band_gap": 3.4024,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.619000Z",
"spacegroup": 2
},
{
"id": "mp-759941",
"created_at": "2022-09-04T14:46:05.766673Z",
"structure_string": "Li3 V3 Cr3 P12 O42\n1.0\n7.169998 0.000000 0.000000\n-0.010426 8.068042 0.000000\n-1.701460 -0.032199 13.524657\nLi V Cr P O\n3 3 3 12 42\ndirect\n0.158054 0.135778 0.833003 Li\n0.173173 0.637361 0.500323 Li\n0.837862 0.638358 0.166807 Li\n0.114445 0.504482 0.837470 V\n0.774780 0.492085 0.504561 V\n0.443576 0.492783 0.170007 V\n0.557362 0.993599 0.828945 Cr\n0.220785 0.002633 0.494608 Cr\n0.885684 0.002058 0.163089 Cr\n0.867975 0.217966 0.957012 P\n0.479537 0.322069 0.957499 P\n0.795259 0.717332 0.710129 P\n0.183146 0.819522 0.706009 P\n0.537749 0.216236 0.623789 P\n0.150495 0.317373 0.625576 P\n0.853204 0.822705 0.374492 P\n0.465874 0.716808 0.376338 P\n0.816131 0.318333 0.292285 P\n0.204518 0.217562 0.289789 P\n0.521410 0.823523 0.040071 P\n0.133616 0.718523 0.044860 P\n0.696723 0.352352 0.946641 O\n0.812629 0.065158 0.893644 O\n0.537910 0.819560 0.930690 O\n0.422788 0.151888 0.914211 O\n0.370085 0.461646 0.901033 O\n0.867470 0.565308 0.772478 O\n0.084219 0.668833 0.935309 O\n0.964068 0.852275 0.716240 O\n0.027741 0.312212 0.914360 O\n0.633301 0.808999 0.743933 O\n0.589140 0.175524 0.732302 O\n0.283621 0.958798 0.767108 O\n0.232022 0.647657 0.750948 O\n0.129115 0.325253 0.737374 O\n0.752094 0.661871 0.601206 O\n0.696101 0.317237 0.585964 O\n0.366563 0.354165 0.614760 O\n0.474079 0.066879 0.560362 O\n0.207560 0.817587 0.596698 O\n0.957163 0.961525 0.430974 O\n0.905083 0.651680 0.422555 O\n0.097427 0.147320 0.585285 O\n0.045553 0.459605 0.566904 O\n0.792867 0.334443 0.402987 O\n0.526590 0.563868 0.440537 O\n0.632005 0.850441 0.384408 O\n0.299860 0.801904 0.413966 O\n0.258068 0.180023 0.398506 O\n0.871089 0.815622 0.263827 O\n0.763198 0.148118 0.253059 O\n0.711882 0.459690 0.231869 O\n0.419656 0.663861 0.267411 O\n0.361914 0.318740 0.251347 O\n0.967377 0.802644 0.082698 O\n0.032618 0.355032 0.281845 O\n0.922305 0.181217 0.065546 O\n0.140678 0.067354 0.227236 O\n0.623769 0.961034 0.099609 O\n0.571563 0.651923 0.088718 O\n0.461344 0.331984 0.069051 O\n0.194040 0.563518 0.107092 O\n0.299161 0.851525 0.052183 O\n",
"nsites": 63,
"nelements": 5,
"elements": [
"Li",
"V",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P-V",
"density": 2.9147393690381125,
"density_atomic": 0.08052432719131786,
"volume": 782.3722618671276,
"volume_molar": 7.478660139180036,
"formula_full": "Li3 V3 Cr3 P12 O42",
"formula_reduced": "LiVCr(P2O7)2",
"formula_anonymous": "ABCD4E14",
"energy": -501.22921451,
"energy_per_atom": -7.956019277936508,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -461.27821451,
"band_gap": 1.3961,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.000695,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.480000Z",
"spacegroup": 1
},
{
"id": "mp-1221773",
"created_at": "2022-09-04T14:46:05.769254Z",
"structure_string": "Mn1 Fe2 O3\n1.0\n-1.605846 2.138600 4.779354\n1.605846 -2.138600 4.779354\n1.605846 2.138600 -4.779354\nMn Fe O\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Mn\n0.666027 0.666027 0.000000 Fe\n0.333973 0.333973 0.000000 Fe\n0.500000 0.000000 0.500000 O\n0.169166 0.669166 0.500000 O\n0.830834 0.330834 0.500000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O",
"density": 5.4283679478683515,
"density_atomic": 0.09138788005287796,
"volume": 65.65422019340353,
"volume_molar": 6.589649258211842,
"formula_full": "Mn1 Fe2 O3",
"formula_reduced": "MnFe2O3",
"formula_anonymous": "AB2C3",
"energy": -48.95182835999999,
"energy_per_atom": -8.15863806,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.71082836,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0026612,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.627000Z",
"spacegroup": 71
},
{
"id": "mp-1238809",
"created_at": "2022-09-04T14:46:05.778582Z",
"structure_string": "Cr8 Cu4 S16\n1.0\n11.309593 0.000000 0.000000\n0.000000 3.408284 0.000000\n0.000000 0.000000 11.801324\nCr Cu S\n8 4 16\ndirect\n0.109717 0.250000 0.079919 Cr\n0.890283 0.750000 0.920081 Cr\n0.390283 0.750000 0.579919 Cr\n0.609717 0.250000 0.420081 Cr\n0.144084 0.250000 0.705907 Cr\n0.855916 0.750000 0.294093 Cr\n0.355916 0.750000 0.205907 Cr\n0.644084 0.250000 0.794093 Cr\n0.124769 0.750000 0.423336 Cu\n0.875231 0.250000 0.576664 Cu\n0.375231 0.250000 0.923336 Cu\n0.624769 0.750000 0.076664 Cu\n0.032946 0.750000 0.613778 S\n0.967054 0.250000 0.386222 S\n0.467054 0.250000 0.113778 S\n0.532946 0.750000 0.886222 S\n0.031750 0.250000 0.881771 S\n0.968250 0.750000 0.118229 S\n0.468250 0.750000 0.381771 S\n0.531750 0.250000 0.618229 S\n0.214222 0.250000 0.253508 S\n0.785778 0.750000 0.746492 S\n0.285778 0.750000 0.753508 S\n0.714222 0.250000 0.246492 S\n0.247632 0.750000 0.029880 S\n0.752368 0.250000 0.970120 S\n0.252368 0.250000 0.529880 S\n0.747632 0.750000 0.470120 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S",
"density": 4.319078821397558,
"density_atomic": 0.061552336821135735,
"volume": 454.89743275490736,
"volume_molar": 9.783772755045309,
"formula_full": "Cr8 Cu4 S16",
"formula_reduced": "Cr2CuS4",
"formula_anonymous": "AB2C4",
"energy": -179.96554638,
"energy_per_atom": -6.427340942142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.91754638,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.2972469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.462000Z",
"spacegroup": 62
},
{
"id": "mp-556844",
"created_at": "2022-09-04T14:46:05.784980Z",
"structure_string": "C4 I4 Cl4 F16\n1.0\n3.664483 -3.739517 0.000000\n3.664483 3.739517 0.000000\n0.000000 0.000000 20.698823\nC I Cl F\n4 4 4 16\ndirect\n0.281945 0.718055 0.420693 C\n0.781945 0.218055 0.079307 C\n0.718055 0.281945 0.579307 C\n0.218055 0.781945 0.920693 C\n0.655684 0.344316 0.685675 I\n0.844316 0.155684 0.185675 I\n0.344316 0.655684 0.314325 I\n0.155684 0.844316 0.814325 I\n0.156408 0.843592 0.149206 Cl\n0.656408 0.343592 0.350794 Cl\n0.343592 0.656408 0.649206 Cl\n0.843592 0.156408 0.850794 Cl\n0.394792 0.605208 0.929410 F\n0.894792 0.105208 0.570590 F\n0.605208 0.394792 0.070590 F\n0.105208 0.894792 0.429410 F\n0.204424 0.496630 0.447618 F\n0.295576 0.003370 0.947618 F\n0.003370 0.295576 0.052382 F\n0.496630 0.204424 0.552382 F\n0.996630 0.704424 0.947618 F\n0.928926 0.071074 0.697598 F\n0.503370 0.795576 0.447618 F\n0.571074 0.428926 0.197598 F\n0.071074 0.928926 0.302402 F\n0.795576 0.503370 0.552382 F\n0.428926 0.571074 0.802402 F\n0.704424 0.996630 0.052382 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"C",
"I",
"Cl",
"F"
],
"chemical_system": "C-Cl-F-I",
"density": 2.931387655234329,
"density_atomic": 0.04935761450263024,
"volume": 567.288356257734,
"volume_molar": 12.201036903189646,
"formula_full": "C4 I4 Cl4 F16",
"formula_reduced": "CIClF4",
"formula_anonymous": "ABCD4",
"energy": -124.5781374,
"energy_per_atom": -4.449219192857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.73013740000002,
"band_gap": 2.4801,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0738658,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.294000Z",
"spacegroup": 64
},
{
"id": "mp-1173455",
"created_at": "2022-09-04T14:46:05.789805Z",
"structure_string": "Rb2 Cu4 H5 S4 O20\n1.0\n9.564885 -0.122317 6.247131\n4.163950 4.960820 0.614627\n-1.171300 0.252387 7.899989\nRb Cu H S O\n2 4 5 4 20\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.500000 0.500000 Rb\n0.255180 0.995934 0.998548 Cu\n0.251375 0.495946 0.996677 Cu\n0.744820 0.004066 0.001452 Cu\n0.748625 0.504054 0.003323 Cu\n0.199163 0.300715 0.813428 H\n0.293769 0.701621 0.203391 H\n0.500000 0.500000 0.000000 H\n0.706231 0.298379 0.796609 H\n0.800837 0.699285 0.186572 H\n0.424996 0.072468 0.285398 S\n0.070887 0.930346 0.719345 S\n0.929113 0.069654 0.280655 S\n0.575004 0.927532 0.714602 S\n0.037946 0.151360 0.222996 O\n0.037450 0.771905 0.224408 O\n0.327324 0.174198 0.185808 O\n0.321284 0.174056 0.495383 O\n0.168057 0.328640 0.950910 O\n0.349065 0.650266 0.060924 O\n0.175754 0.827672 0.508646 O\n0.531995 0.159082 0.227605 O\n0.171171 0.826033 0.816484 O\n0.466754 0.225550 0.771922 O\n0.533246 0.774450 0.228078 O\n0.828829 0.173967 0.183516 O\n0.468005 0.840918 0.772395 O\n0.824246 0.172328 0.491354 O\n0.650935 0.349734 0.939076 O\n0.831943 0.671360 0.049090 O\n0.678716 0.825944 0.504617 O\n0.672676 0.825802 0.814192 O\n0.962550 0.228095 0.775592 O\n0.962055 0.848640 0.777004 O\n",
"nsites": 35,
"nelements": 5,
"elements": [
"Rb",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-O-Rb-S",
"density": 3.4700793032620454,
"density_atomic": 0.08326498546790252,
"volume": 420.3447560018131,
"volume_molar": 7.232500823916495,
"formula_full": "Rb2 Cu4 H5 S4 O20",
"formula_reduced": "Rb2Cu4H5(SO5)4",
"formula_anonymous": "A2B4C4D5E20",
"energy": -205.66554305,
"energy_per_atom": -5.876158372857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.92554305,
"band_gap": 0.0197,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0004514,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.010000Z",
"spacegroup": 10
},
{
"id": "mp-1221264",
"created_at": "2022-09-04T14:46:05.809233Z",
"structure_string": "Na4 Ti2 Ni2 O8\n1.0\n-2.931601 0.000072 0.812510\n-1.343059 -2.599066 -4.846206\n1.791653 -7.808376 6.464462\nNa Ti Ni O\n4 2 2 8\ndirect\n0.000000 0.999997 0.999992 Na\n0.000000 0.500003 0.500008 Na\n0.500000 0.250000 0.250000 Na\n0.500000 0.750000 0.750000 Na\n0.500000 0.499999 0.999995 Ti\n0.500000 0.000001 0.500005 Ti\n0.000000 0.250000 0.750000 Ni\n0.000000 0.750000 0.250000 Ni\n0.500006 0.821225 0.123282 O\n0.500006 0.321207 0.623284 O\n0.499994 0.678775 0.376718 O\n0.499994 0.178793 0.876716 O\n0.999998 0.095055 0.391227 O\n0.999999 0.595058 0.891219 O\n0.000002 0.404945 0.108773 O\n0.000001 0.904942 0.608781 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Na",
"Ti",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O-Ti",
"density": 4.169046341718679,
"density_atomic": 0.09275651355577778,
"volume": 172.49462476161992,
"volume_molar": 6.492418191611604,
"formula_full": "Na4 Ti2 Ni2 O8",
"formula_reduced": "Na2TiNiO4",
"formula_anonymous": "ABC2D4",
"energy": -109.88307849,
"energy_per_atom": -6.867692405625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.30507849,
"band_gap": 1.509,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.585000Z",
"spacegroup": 10
},
{
"id": "mp-1221718",
"created_at": "2022-09-04T14:46:05.826078Z",
"structure_string": "Mn1 Al1 Pd2\n1.0\n2.935162 0.000000 0.000000\n0.000000 2.935162 0.000000\n0.000000 0.000000 6.900414\nMn Al Pd\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.233911 Pd\n0.500000 0.500000 0.766089 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Al",
"Pd"
],
"chemical_system": "Al-Mn-Pd",
"density": 8.233371879299606,
"density_atomic": 0.06728537718520863,
"volume": 59.44828084993363,
"volume_molar": 8.95014788045782,
"formula_full": "Mn1 Al1 Pd2",
"formula_reduced": "MnAlPd2",
"formula_anonymous": "ABC2",
"energy": -25.52750621,
"energy_per_atom": -6.3818765525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.52750621,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.2246989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.629000Z",
"spacegroup": 123
},
{
"id": "mp-602659",
"created_at": "2022-09-04T14:46:05.847314Z",
"structure_string": "H6 Xe6 F42\n1.0\n6.366781 -8.743567 0.000000\n6.366781 8.743567 0.000000\n-5.640850 0.000000 9.228578\nH Xe F\n6 6 42\ndirect\n0.893966 0.921899 0.317678 H\n0.106034 0.078101 0.682322 H\n0.078101 0.682322 0.106034 H\n0.682322 0.106034 0.078101 H\n0.317678 0.893966 0.921899 H\n0.921899 0.317678 0.893966 H\n0.867214 0.739750 0.506437 Xe\n0.739750 0.506437 0.867214 Xe\n0.132786 0.260250 0.493563 Xe\n0.506437 0.867214 0.739750 Xe\n0.493563 0.132786 0.260250 Xe\n0.260250 0.493563 0.132786 Xe\n0.435690 0.719575 0.811089 F\n0.011300 0.344525 0.404343 F\n0.655475 0.595657 0.988700 F\n0.344525 0.404343 0.011300 F\n0.117214 0.175699 0.720929 F\n0.404194 0.483903 0.291595 F\n0.425311 0.686996 0.196697 F\n0.568817 0.066588 0.913843 F\n0.404343 0.011300 0.344525 F\n0.313004 0.803303 0.574689 F\n0.595657 0.988700 0.655475 F\n0.279071 0.882786 0.824301 F\n0.865385 0.705956 0.903000 F\n0.280425 0.188911 0.564310 F\n0.882786 0.824301 0.279071 F\n0.066588 0.913843 0.568817 F\n0.134615 0.294044 0.097000 F\n0.431183 0.933412 0.086157 F\n0.824301 0.279071 0.882786 F\n0.811089 0.435690 0.719575 F\n0.803303 0.574689 0.313004 F\n0.483903 0.291595 0.404194 F\n0.686996 0.196697 0.425311 F\n0.913843 0.568817 0.066588 F\n0.595806 0.516097 0.708405 F\n0.933412 0.086157 0.431183 F\n0.097000 0.134615 0.294044 F\n0.086157 0.431183 0.933412 F\n0.903000 0.865385 0.705956 F\n0.291595 0.404194 0.483903 F\n0.294044 0.097000 0.134615 F\n0.720929 0.117214 0.175699 F\n0.175699 0.720929 0.117214 F\n0.574689 0.313004 0.803303 F\n0.188911 0.564310 0.280425 F\n0.705956 0.903000 0.865385 F\n0.196697 0.425311 0.686996 F\n0.988700 0.655475 0.595657 F\n0.719575 0.811089 0.435690 F\n0.564310 0.280425 0.188911 F\n0.708405 0.595806 0.516097 F\n0.516097 0.708405 0.595806 F\n",
"nsites": 54,
"nelements": 3,
"elements": [
"H",
"Xe",
"F"
],
"chemical_system": "F-H-Xe",
"density": 2.5724533147409825,
"density_atomic": 0.052555772384856786,
"volume": 1027.4799046728376,
"volume_molar": 11.458571507428168,
"formula_full": "H6 Xe6 F42",
"formula_reduced": "HXeF7",
"formula_anonymous": "ABC7",
"energy": -155.32491052999998,
"energy_per_atom": -2.8763872320370365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.92091053,
"band_gap": 2.9306,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.698000Z",
"spacegroup": 148
},
{
"id": "mp-1519755",
"created_at": "2022-09-04T14:46:05.926539Z",
"structure_string": "Sr1 Sm1 Eu1 V1 O6\n1.0\n-0.000000 -4.135383 -4.135383\n4.135383 -0.000000 -4.135383\n4.135383 -4.135383 0.000000\nSr Sm Eu V O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Sm\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 V\n0.728081 0.271919 0.271919 O\n0.271919 0.728081 0.728081 O\n0.728081 0.271919 0.728081 O\n0.271919 0.728081 0.271919 O\n0.728081 0.728081 0.271919 O\n0.271919 0.271919 0.728081 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Sm",
"Eu",
"V",
"O"
],
"chemical_system": "Eu-O-Sm-Sr-V",
"density": 6.303048520061055,
"density_atomic": 0.07070054963304735,
"volume": 141.44161611051646,
"volume_molar": 8.517813215394138,
"formula_full": "Sr1 Sm1 Eu1 V1 O6",
"formula_reduced": "SrSmEuVO6",
"formula_anonymous": "ABCDE6",
"energy": -86.07727583,
"energy_per_atom": -8.607727583,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.25527583,
"band_gap": 0.0543999999999993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9920103,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.018000Z",
"spacegroup": 216
},
{
"id": "mp-1185767",
"created_at": "2022-09-04T14:46:05.950098Z",
"structure_string": "Mg2 Ir1 Pd1\n1.0\n0.000000 3.146280 3.146280\n3.146280 0.000000 3.146280\n3.146280 3.146280 0.000000\nMg Ir Pd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Ir",
"Pd"
],
"chemical_system": "Ir-Mg-Pd",
"density": 9.256898362980245,
"density_atomic": 0.06421520699922,
"volume": 62.290541242802306,
"volume_molar": 9.378060184518521,
"formula_full": "Mg2 Ir1 Pd1",
"formula_reduced": "Mg2IrPd",
"formula_anonymous": "ABC2",
"energy": -19.30701674,
"energy_per_atom": -4.826754185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.30701674,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001574,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.681000Z",
"spacegroup": 225
}
]
}