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=nelements&page=10184",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=10182",
"results": [
{
"id": "mp-849504",
"created_at": "2022-09-04T14:47:23.851975Z",
"structure_string": "Ta8 Cr4 N4 O20\n1.0\n4.750628 0.000030 0.000000\n0.000060 9.509499 0.000002\n0.000001 0.000002 9.260205\nTa Cr N O\n8 4 4 20\ndirect\n0.994475 0.007539 0.337893 Ta\n0.994476 0.507522 0.337871 Ta\n0.994474 0.007539 0.662109 Ta\n0.994475 0.507522 0.662126 Ta\n0.505528 0.257512 0.162104 Ta\n0.505547 0.757534 0.162128 Ta\n0.505533 0.257510 0.837898 Ta\n0.505544 0.757537 0.837874 Ta\n0.001531 0.997605 0.000007 Cr\n0.498496 0.747613 0.500005 Cr\n0.001467 0.497721 0.999994 Cr\n0.498521 0.247736 0.500004 Cr\n0.698113 0.346119 0.999999 N\n0.698107 0.846099 0.999999 N\n0.801903 0.096117 0.499999 N\n0.801907 0.596099 0.500001 N\n0.192499 0.400847 0.499999 O\n0.192521 0.900832 0.500000 O\n0.307495 0.150841 0.000000 O\n0.307503 0.650844 0.999999 O\n0.197570 0.399168 0.831240 O\n0.197594 0.899147 0.831245 O\n0.197570 0.399168 0.168757 O\n0.197594 0.899148 0.168755 O\n0.302413 0.149151 0.331238 O\n0.302400 0.649135 0.331234 O\n0.302413 0.149150 0.668762 O\n0.302400 0.649134 0.668765 O\n0.696016 0.346023 0.330101 O\n0.695982 0.846000 0.330100 O\n0.696017 0.346024 0.669898 O\n0.695982 0.845999 0.669899 O\n0.803992 0.096009 0.169900 O\n0.803975 0.596020 0.169906 O\n0.803993 0.096010 0.830100 O\n0.803974 0.596019 0.830092 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ta",
"Cr",
"N",
"O"
],
"chemical_system": "Cr-N-O-Ta",
"density": 8.06406914128964,
"density_atomic": 0.08605443122125495,
"volume": 418.33987499656155,
"volume_molar": 6.998060035416938,
"formula_full": "Ta8 Cr4 N4 O20",
"formula_reduced": "Ta2CrNO5",
"formula_anonymous": "ABC2D5",
"energy": -362.45414983,
"energy_per_atom": -10.06817082861111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.27414983,
"band_gap": 1.4359999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.588000Z",
"spacegroup": 31
},
{
"id": "mp-1104976",
"created_at": "2022-09-04T14:47:30.713221Z",
"structure_string": "Mn1 Re2 H2 O10\n1.0\n0.106545 0.000000 -5.585982\n0.000000 -5.872932 0.000000\n-6.780532 2.936466 2.768192\nMn Re H O\n1 2 2 10\ndirect\n0.000000 0.500000 0.000000 Mn\n0.855326 0.133320 0.266640 Re\n0.144674 0.866680 0.733360 Re\n0.653062 0.323163 0.646326 H\n0.346938 0.676837 0.353674 H\n0.851913 0.816887 0.125625 O\n0.851913 0.308738 0.125625 O\n0.148087 0.183113 0.874375 O\n0.148087 0.691262 0.874375 O\n0.586183 0.165228 0.330456 O\n0.413817 0.834772 0.669544 O\n0.133474 0.242127 0.484254 O\n0.866526 0.757873 0.515746 O\n0.678889 0.393993 0.787986 O\n0.321111 0.606007 0.212014 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Mn",
"Re",
"H",
"O"
],
"chemical_system": "H-Mn-O-Re",
"density": 4.434125213624363,
"density_atomic": 0.06796229547694047,
"volume": 220.7106145361068,
"volume_molar": 8.861002586416914,
"formula_full": "Mn1 Re2 H2 O10",
"formula_reduced": "MnRe2(HO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -116.76796555,
"energy_per_atom": -7.7845310366666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.22996555,
"band_gap": 0.3617000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0003272,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.329000Z",
"spacegroup": 12
},
{
"id": "mp-1175905",
"created_at": "2022-09-04T14:47:40.643058Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.004019 0.000000 0.000000\n-0.128746 5.919890 0.000000\n-1.786155 -2.691836 9.650722\nLi Mn Co O\n9 2 5 16\ndirect\n0.258206 0.876645 0.747619 Li\n0.252706 0.386759 0.254529 Li\n0.744674 0.622143 0.744391 Li\n0.740307 0.127506 0.253328 Li\n0.249726 0.369510 0.748723 Li\n0.254703 0.869416 0.257073 Li\n0.746754 0.125005 0.745667 Li\n0.750656 0.623784 0.249615 Li\n0.500917 0.750645 0.498823 Li\n0.998972 0.999625 0.999243 Mn\n0.000700 0.502412 0.499405 Mn\n0.500387 0.747017 0.999310 Co\n0.500831 0.252586 0.501049 Co\n0.000676 0.500105 0.000735 Co\n0.005996 0.994112 0.498838 Co\n0.498469 0.252360 0.000536 Co\n0.136025 0.175506 0.881838 O\n0.106738 0.677463 0.381287 O\n0.637592 0.940231 0.879971 O\n0.636029 0.428137 0.390373 O\n0.139577 0.668008 0.884756 O\n0.129429 0.200326 0.393440 O\n0.644392 0.445192 0.887223 O\n0.632313 0.977791 0.397979 O\n0.366512 0.529421 0.607208 O\n0.360699 0.057538 0.115816 O\n0.858348 0.321182 0.613559 O\n0.860031 0.825295 0.117629 O\n0.361778 0.075635 0.609882 O\n0.357726 0.555039 0.116037 O\n0.905887 0.793894 0.609266 O\n0.862244 0.329714 0.114851 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.199483529649345,
"density_atomic": 0.11193285620726483,
"volume": 285.88567364658286,
"volume_molar": 5.380136774897327,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.8573545,
"energy_per_atom": -6.526792328125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.3393545,
"band_gap": 0.4274,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999263,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.400000Z",
"spacegroup": 1
},
{
"id": "mp-559208",
"created_at": "2022-09-04T14:47:25.571781Z",
"structure_string": "Sr2 Ti2 Si4 O14\n1.0\n2.705697 -7.345855 0.000000\n2.705697 7.345855 0.000000\n0.000000 0.000000 7.148409\nSr Ti Si O\n2 2 4 14\ndirect\n0.198791 0.801209 0.750000 Sr\n0.801209 0.198791 0.250000 Sr\n0.109048 0.890952 0.250000 Ti\n0.890952 0.109048 0.750000 Ti\n0.391563 0.608437 0.475005 Si\n0.391563 0.608437 0.024995 Si\n0.608437 0.391563 0.975005 Si\n0.608437 0.391563 0.524995 Si\n0.638569 0.361431 0.750000 O\n0.994747 0.005253 0.250000 O\n0.403753 0.096735 0.061586 O\n0.403753 0.096735 0.438414 O\n0.096735 0.403753 0.938414 O\n0.361431 0.638569 0.250000 O\n0.596247 0.903265 0.938414 O\n0.903265 0.596247 0.061586 O\n0.500000 0.500000 0.500000 O\n0.596247 0.903265 0.561586 O\n0.903265 0.596247 0.438414 O\n0.005253 0.994747 0.750000 O\n0.096735 0.403753 0.561586 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Sr",
"Ti",
"Si",
"O"
],
"chemical_system": "O-Si-Sr-Ti",
"density": 3.5489257502243228,
"density_atomic": 0.07742153552574593,
"volume": 284.1586627106365,
"volume_molar": 7.778379386440074,
"formula_full": "Sr2 Ti2 Si4 O14",
"formula_reduced": "SrTiSi2O7",
"formula_anonymous": "ABC2D7",
"energy": -184.85529617,
"energy_per_atom": -8.402513462272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.23729617,
"band_gap": 3.6085,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000176,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.831000Z",
"spacegroup": 63
},
{
"id": "mp-756924",
"created_at": "2022-09-04T14:47:29.456798Z",
"structure_string": "Li12 V8 P12 O48\n1.0\n6.659386 7.214472 0.000000\n-6.659386 7.214472 0.000000\n0.000000 0.852614 9.753792\nLi V P O\n12 8 12 48\ndirect\n0.985433 0.504842 0.240439 Li\n0.620854 0.750025 0.805545 Li\n0.781608 0.563544 0.467381 Li\n0.765296 0.734023 0.179757 Li\n0.297443 0.924373 0.975432 Li\n0.002491 0.256417 0.387599 Li\n0.743583 0.997509 0.612401 Li\n0.075627 0.702557 0.024568 Li\n0.265977 0.234704 0.820243 Li\n0.436456 0.218392 0.532619 Li\n0.249975 0.379146 0.194455 Li\n0.495158 0.014567 0.759561 Li\n0.970496 0.249136 0.782445 V\n0.253467 0.966166 0.280920 V\n0.251507 0.748493 0.500000 V\n0.468568 0.531432 0.500000 V\n0.751252 0.248748 0.000000 V\n0.531807 0.468193 0.000000 V\n0.033834 0.746533 0.719080 V\n0.750864 0.029504 0.217555 V\n0.825923 0.945475 0.902885 P\n0.949730 0.821443 0.404857 P\n0.843801 0.552416 0.928607 P\n0.557737 0.837838 0.429230 P\n0.348191 0.681438 0.803490 P\n0.659191 0.318993 0.697779 P\n0.681007 0.340809 0.302221 P\n0.318562 0.651809 0.196510 P\n0.162162 0.442263 0.570770 P\n0.447584 0.156199 0.071393 P\n0.178557 0.050270 0.595143 P\n0.054525 0.174077 0.097115 P\n0.967919 0.872360 0.868697 O\n0.888388 0.960405 0.344357 O\n0.918555 0.820741 0.563172 O\n0.791610 0.908291 0.058205 O\n0.714961 0.911555 0.810594 O\n0.896946 0.697619 0.342512 O\n0.909642 0.612371 0.792503 O\n0.596861 0.907328 0.552587 O\n0.629394 0.880345 0.289652 O\n0.902214 0.602593 0.056851 O\n0.876890 0.391457 0.924881 O\n0.686930 0.590094 0.927345 O\n0.421958 0.803119 0.844575 O\n0.593524 0.677762 0.444877 O\n0.396505 0.870469 0.417163 O\n0.806470 0.404557 0.348833 O\n0.816829 0.312120 0.668842 O\n0.296942 0.808064 0.155684 O\n0.606127 0.457492 0.630286 O\n0.377652 0.671218 0.642396 O\n0.176020 0.889523 0.629902 O\n0.836218 0.105932 0.875603 O\n0.458661 0.597991 0.133871 O\n0.621409 0.326684 0.859512 O\n0.673316 0.378591 0.140488 O\n0.402009 0.541339 0.866129 O\n0.894068 0.163782 0.124397 O\n0.110477 0.823980 0.370098 O\n0.328782 0.622348 0.357604 O\n0.542508 0.393873 0.369714 O\n0.191936 0.703058 0.844316 O\n0.687880 0.183171 0.331158 O\n0.595443 0.193530 0.651167 O\n0.129531 0.603495 0.582837 O\n0.322238 0.406476 0.555123 O\n0.196881 0.578042 0.155425 O\n0.409906 0.313070 0.072655 O\n0.608543 0.123110 0.075119 O\n0.397407 0.097786 0.943149 O\n0.119655 0.370606 0.710348 O\n0.092672 0.403139 0.447413 O\n0.387629 0.090358 0.207497 O\n0.302381 0.103054 0.657488 O\n0.088445 0.285039 0.189406 O\n0.091709 0.208390 0.941795 O\n0.179259 0.081445 0.436828 O\n0.039595 0.111612 0.655643 O\n0.127640 0.032081 0.131303 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.888833012600772,
"density_atomic": 0.08535869373242182,
"volume": 937.2214651126225,
"volume_molar": 7.055099482752052,
"formula_full": "Li12 V8 P12 O48",
"formula_reduced": "Li3V2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -606.23335718,
"energy_per_atom": -7.57791696475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -559.65735718,
"band_gap": 1.3058999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.2059409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.368000Z",
"spacegroup": 5
},
{
"id": "mp-1239165",
"created_at": "2022-09-04T14:47:40.559096Z",
"structure_string": "Ta2 Cr6 Ag4 S16\n1.0\n6.005661 0.000000 0.000000\n-0.023912 6.936535 0.000000\n-0.100521 -0.140956 13.280141\nTa Cr Ag S\n2 6 4 16\ndirect\n0.983407 0.007239 0.253185 Ta\n0.495994 0.261039 0.750082 Ta\n0.999890 0.001966 0.750482 Cr\n0.006613 0.497952 0.250410 Cr\n0.999082 0.499448 0.748998 Cr\n0.505441 0.248888 0.249413 Cr\n0.498553 0.745945 0.749185 Cr\n0.505595 0.749795 0.249326 Cr\n0.347811 0.983094 0.996059 Ag\n0.636495 0.515330 0.501891 Ag\n0.034808 0.989355 0.500854 Ag\n0.963578 0.508472 0.004105 Ag\n0.831863 0.259082 0.358506 S\n0.831339 0.744251 0.649946 S\n0.170980 0.747313 0.147495 S\n0.162782 0.251094 0.857189 S\n0.174266 0.246767 0.145678 S\n0.167409 0.755414 0.849278 S\n0.835962 0.741847 0.355538 S\n0.834858 0.251421 0.643641 S\n0.662322 0.998879 0.141957 S\n0.665444 0.996194 0.849943 S\n0.346978 0.500270 0.346488 S\n0.324554 0.501514 0.643350 S\n0.337496 0.000631 0.351002 S\n0.331840 0.993032 0.647726 S\n0.672862 0.497978 0.152928 S\n0.671779 0.505789 0.855344 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ta",
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-S-Ta",
"density": 4.857635265712703,
"density_atomic": 0.05061181934881278,
"volume": 553.230458028512,
"volume_molar": 11.898684610596325,
"formula_full": "Ta2 Cr6 Ag4 S16",
"formula_reduced": "TaCr3(AgS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -183.98875333,
"energy_per_atom": -6.571026904642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.94075333,
"band_gap": 0.5006999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0005993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.159000Z",
"spacegroup": 1
},
{
"id": "mp-17971",
"created_at": "2022-09-04T14:47:29.475600Z",
"structure_string": "Rb2 Li14 Pr3 O14\n1.0\n-3.747562 4.189660 6.849150\n3.747562 -4.189660 6.849150\n3.747562 4.189660 -6.849150\nRb Li Pr O\n2 14 3 14\ndirect\n0.500000 0.762244 0.262244 Rb\n0.500000 0.237756 0.737756 Rb\n0.713036 0.145249 0.123781 Li\n0.978532 0.854751 0.567787 Li\n0.021468 0.589254 0.876219 Li\n0.286964 0.410746 0.432213 Li\n0.021468 0.145249 0.432213 Li\n0.158676 0.500000 0.658676 Li\n0.841324 0.500000 0.341324 Li\n0.414257 0.768581 0.645675 Li\n0.585743 0.231419 0.354325 Li\n0.877094 0.231419 0.645675 Li\n0.122906 0.768581 0.354325 Li\n0.713036 0.589254 0.567787 Li\n0.286964 0.854751 0.876219 Li\n0.978532 0.410746 0.123781 Li\n0.000000 0.000000 0.000000 Pr\n0.272091 0.272091 0.000000 Pr\n0.727909 0.727909 0.000000 Pr\n0.058043 0.867776 0.190268 O\n0.401664 0.624143 0.777521 O\n0.846623 0.624143 0.222479 O\n0.598336 0.375857 0.222479 O\n0.153377 0.375857 0.777521 O\n0.758939 0.063997 0.305058 O\n0.241061 0.546119 0.305058 O\n0.241061 0.936003 0.694942 O\n0.758939 0.453881 0.694942 O\n0.000000 0.693823 0.693823 O\n0.000000 0.306177 0.306177 O\n0.677508 0.867776 0.809732 O\n0.322492 0.132224 0.190268 O\n0.941957 0.132224 0.809732 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Pr",
"O"
],
"chemical_system": "Li-O-Pr-Rb",
"density": 3.531526279166436,
"density_atomic": 0.07671665596259708,
"volume": 430.15430724833766,
"volume_molar": 7.849847838696295,
"formula_full": "Rb2 Li14 Pr3 O14",
"formula_reduced": "Rb2Li14Pr3O14",
"formula_anonymous": "A2B3C14D14",
"energy": -186.7549918,
"energy_per_atom": -5.6592421757575755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.1369918,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.99932,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.661000Z",
"spacegroup": 71
},
{
"id": "mp-1223672",
"created_at": "2022-09-04T14:47:30.509658Z",
"structure_string": "K2 Ba1 Bi3 O9\n1.0\n3.052217 -5.286594 0.000000\n3.052217 5.286594 0.000000\n0.000000 0.000000 7.481113\nK Ba Bi O\n2 1 3 9\ndirect\n0.666667 0.333333 0.334805 K\n0.333333 0.666667 0.665195 K\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Bi\n0.666667 0.333333 0.830366 Bi\n0.333333 0.666667 0.169634 Bi\n0.677924 0.838962 0.322746 O\n0.322076 0.161038 0.677254 O\n0.000000 0.500000 0.000000 O\n0.838962 0.677924 0.677254 O\n0.500000 0.000000 0.000000 O\n0.161038 0.322076 0.322746 O\n0.838962 0.161038 0.677254 O\n0.500000 0.500000 0.000000 O\n0.161038 0.838962 0.322746 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"K",
"Ba",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-K-O",
"density": 6.784857598202287,
"density_atomic": 0.062130333250993125,
"volume": 241.42796626252172,
"volume_molar": 9.692754641556245,
"formula_full": "K2 Ba1 Bi3 O9",
"formula_reduced": "K2Ba(BiO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -86.99271432,
"energy_per_atom": -5.799514288,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.80971432,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001083,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.653000Z",
"spacegroup": 164
},
{
"id": "mp-1519302",
"created_at": "2022-09-04T14:47:38.565215Z",
"structure_string": "Ca2 Sb1 W1 O6\n1.0\n-0.000000 -4.193882 -4.193882\n4.193882 0.000000 -4.193882\n4.193882 -4.193882 -0.000000\nCa Sb W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n-0.000000 -0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 W\n0.736227 0.263773 0.263773 O\n0.263773 0.736227 0.736227 O\n0.736227 0.263773 0.736227 O\n0.263773 0.736227 0.263773 O\n0.736227 0.736227 0.263773 O\n0.263773 0.263773 0.736227 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ca",
"Sb",
"W",
"O"
],
"chemical_system": "Ca-O-Sb-W",
"density": 5.422435166001045,
"density_atomic": 0.06778309322987705,
"volume": 147.5294136560923,
"volume_molar": 8.88442895277254,
"formula_full": "Ca2 Sb1 W1 O6",
"formula_reduced": "Ca2SbWO6",
"formula_anonymous": "ABC2D6",
"energy": -72.84518967,
"energy_per_atom": -7.2845189669999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.28518967,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.829000Z",
"spacegroup": 225
},
{
"id": "mp-861618",
"created_at": "2022-09-04T14:47:40.769138Z",
"structure_string": "Ba2 Bi2 B2 S8\n1.0\n3.138326 7.595142 0.000000\n-3.138326 7.595142 0.000000\n0.000000 1.423352 7.603066\nBa Bi B S\n2 2 2 8\ndirect\n0.818599 0.818599 0.688761 Ba\n0.181401 0.181401 0.311239 Ba\n0.454022 0.454022 0.258948 Bi\n0.545978 0.545978 0.741052 Bi\n0.895980 0.895980 0.154928 B\n0.104020 0.104020 0.845072 B\n0.965100 0.965100 0.320313 S\n0.612456 0.108962 0.069978 S\n0.108962 0.612456 0.069978 S\n0.342462 0.342462 0.547054 S\n0.657538 0.657538 0.452946 S\n0.891038 0.387544 0.930022 S\n0.387544 0.891038 0.930022 S\n0.034900 0.034900 0.679687 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Bi",
"B",
"S"
],
"chemical_system": "B-Ba-Bi-S",
"density": 4.447406535935918,
"density_atomic": 0.03862560783488509,
"volume": 362.453843052685,
"volume_molar": 15.591057584758692,
"formula_full": "Ba2 Bi2 B2 S8",
"formula_reduced": "BaBiBS4",
"formula_anonymous": "ABCD4",
"energy": -75.15797129,
"energy_per_atom": -5.368426520714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.13397129,
"band_gap": 1.9311,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006087,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.977000Z",
"spacegroup": 12
},
{
"id": "mp-1218470",
"created_at": "2022-09-04T14:47:40.648548Z",
"structure_string": "Sr1 Ca1 Ni8 Sn4\n1.0\n-3.900251 3.900251 3.917071\n3.900251 -3.900251 3.917071\n3.900251 3.900251 -3.917071\nSr Ca Ni Sn\n1 1 8 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Ca\n0.947580 0.722581 0.496892 Ni\n0.225689 0.450688 0.503108 Ni\n0.450688 0.947580 0.224999 Ni\n0.722581 0.225689 0.775001 Ni\n0.549312 0.774311 0.496892 Ni\n0.277419 0.052420 0.503108 Ni\n0.052420 0.549312 0.775001 Ni\n0.774311 0.277419 0.224999 Ni\n0.590663 0.409337 0.500000 Sn\n0.909337 0.090663 0.500000 Sn\n0.090663 0.590663 0.181325 Sn\n0.409337 0.909337 0.818675 Sn\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Ni",
"Sn"
],
"chemical_system": "Ca-Ni-Sn-Sr",
"density": 7.469161492304883,
"density_atomic": 0.058738315419265434,
"volume": 238.34527599353274,
"volume_molar": 10.252491439386448,
"formula_full": "Sr1 Ca1 Ni8 Sn4",
"formula_reduced": "SrCa(Ni2Sn)4",
"formula_anonymous": "ABC4D8",
"energy": -70.59421425,
"energy_per_atom": -5.042443874999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.59421425,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035393,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.075000Z",
"spacegroup": 97
},
{
"id": "mp-1114071",
"created_at": "2022-09-04T14:47:39.756269Z",
"structure_string": "Rb2 In1 Bi1 Cl6\n1.0\n0.000000 5.704965 5.704965\n5.704965 0.000000 5.704965\n5.704965 5.704965 0.000000\nRb In Bi Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Bi\n0.760942 0.239058 0.239058 Cl\n0.239058 0.239058 0.760942 Cl\n0.239058 0.760942 0.760942 Cl\n0.239058 0.760942 0.239058 Cl\n0.760942 0.239058 0.760942 Cl\n0.760942 0.760942 0.239058 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"In",
"Bi",
"Cl"
],
"chemical_system": "Bi-Cl-In-Rb",
"density": 3.163421976772406,
"density_atomic": 0.02692843109353617,
"volume": 371.3547204166816,
"volume_molar": 22.363503982397024,
"formula_full": "Rb2 In1 Bi1 Cl6",
"formula_reduced": "Rb2InBiCl6",
"formula_anonymous": "ABC2D6",
"energy": -36.88218787,
"energy_per_atom": -3.6882187870000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.19818787,
"band_gap": 1.6915999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.596000Z",
"spacegroup": 225
}
]
}