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=updated_at&page=62",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=60",
"results": [
{
"id": "mp-1190236",
"created_at": "2022-09-04T14:39:39.752569Z",
"structure_string": "La4 Ir14\n1.0\n13.269116 -2.714713 0.000000\n13.269116 2.714713 0.000000\n12.713716 0.000000 4.669104\nLa Ir\n4 14\ndirect\n0.949333 0.949333 0.949333 La\n0.050667 0.050667 0.050667 La\n0.852522 0.852522 0.852522 La\n0.147478 0.147478 0.147478 La\n0.500000 0.500000 0.500000 Ir\n0.722038 0.722038 0.722038 Ir\n0.277962 0.277962 0.277962 Ir\n0.612046 0.612046 0.612046 Ir\n0.387954 0.387954 0.387954 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.392726 0.888672 0.392726 Ir\n0.392726 0.392726 0.888672 Ir\n0.888672 0.392726 0.392726 Ir\n0.607274 0.111328 0.607274 Ir\n0.607274 0.607274 0.111328 Ir\n0.111328 0.607274 0.607274 Ir\n",
"nsites": 18,
"nelements": 2,
"elements": [
"La",
"Ir"
],
"chemical_system": "Ir-La",
"density": 16.027154930944686,
"density_atomic": 0.0535109977142714,
"volume": 336.37945037229974,
"volume_molar": 11.254024438407908,
"formula_full": "La4 Ir14",
"formula_reduced": "La2Ir7",
"formula_anonymous": "A2B7",
"energy": -151.97843635000004,
"energy_per_atom": -8.44324646388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.97843635000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00222,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.421000Z",
"spacegroup": 166
},
{
"id": "mp-1209290",
"created_at": "2022-09-04T14:39:13.330442Z",
"structure_string": "Sm18 C18 O72\n1.0\n6.210629 -10.757125 0.000000\n6.210629 10.757125 0.000000\n0.000000 0.000000 9.827611\nSm C O\n18 18 72\ndirect\n0.556912 0.102987 0.248079 Sm\n0.897013 0.453925 0.248079 Sm\n0.556912 0.102987 0.751921 Sm\n0.546075 0.443088 0.248079 Sm\n0.897013 0.453925 0.751921 Sm\n0.546075 0.443088 0.751921 Sm\n0.229506 0.113391 0.257546 Sm\n0.886609 0.116116 0.257546 Sm\n0.229506 0.113391 0.742454 Sm\n0.883884 0.770494 0.257546 Sm\n0.886609 0.116116 0.742454 Sm\n0.883884 0.770494 0.742454 Sm\n0.213974 0.433713 0.246707 Sm\n0.566287 0.780261 0.246707 Sm\n0.213974 0.433713 0.753293 Sm\n0.219739 0.786026 0.246707 Sm\n0.566287 0.780261 0.753293 Sm\n0.219739 0.786026 0.753293 Sm\n0.353635 0.491017 0.500000 C\n0.508983 0.862618 0.500000 C\n0.137382 0.646365 0.500000 C\n0.475111 0.169227 0.000000 C\n0.830773 0.305884 0.000000 C\n0.694116 0.524889 0.000000 C\n0.089978 0.202709 0.500000 C\n0.797291 0.887269 0.500000 C\n0.112731 0.910022 0.500000 C\n0.137127 0.504383 0.000000 C\n0.495617 0.632744 0.000000 C\n0.367256 0.862873 0.000000 C\n0.020448 0.193858 0.000000 C\n0.806142 0.826590 0.000000 C\n0.173410 0.979552 0.000000 C\n0.467182 0.301482 0.500000 C\n0.698518 0.165700 0.500000 C\n0.834300 0.532818 0.500000 C\n0.574780 0.159359 0.000000 O\n0.840641 0.415421 0.000000 O\n0.584579 0.425220 0.000000 O\n0.245179 0.483711 0.500000 O\n0.516289 0.761469 0.500000 O\n0.238531 0.754821 0.500000 O\n0.417952 0.251542 0.384686 O\n0.748458 0.166409 0.384686 O\n0.417952 0.251542 0.615314 O\n0.833591 0.582048 0.384686 O\n0.748458 0.166409 0.615314 O\n0.833591 0.582048 0.615314 O\n0.148922 0.232467 0.384914 O\n0.767533 0.916455 0.384914 O\n0.148922 0.232467 0.615086 O\n0.083545 0.851078 0.384914 O\n0.767533 0.916455 0.615086 O\n0.083545 0.851078 0.615086 O\n0.000000 0.000000 0.247272 O\n0.000000 0.000000 0.752728 O\n0.998010 0.338443 0.309145 O\n0.661557 0.659566 0.309145 O\n0.998010 0.338443 0.690855 O\n0.340434 0.001990 0.309145 O\n0.661557 0.659566 0.690855 O\n0.340434 0.001990 0.690855 O\n0.089947 0.507335 0.115904 O\n0.492665 0.582612 0.115904 O\n0.089947 0.507335 0.884096 O\n0.417388 0.910053 0.115904 O\n0.492665 0.582612 0.884096 O\n0.417388 0.910053 0.884096 O\n0.070172 0.243957 0.115429 O\n0.756043 0.826215 0.115429 O\n0.070172 0.243957 0.884571 O\n0.173785 0.929828 0.115429 O\n0.756043 0.826215 0.884571 O\n0.173785 0.929828 0.884571 O\n0.427625 0.171524 0.116304 O\n0.828476 0.256101 0.116304 O\n0.427625 0.171524 0.883696 O\n0.743899 0.572375 0.116304 O\n0.828476 0.256101 0.883696 O\n0.743899 0.572375 0.883696 O\n0.591301 0.159599 0.500000 O\n0.840401 0.431702 0.500000 O\n0.568298 0.408699 0.500000 O\n0.235899 0.493062 0.000000 O\n0.506938 0.742837 0.000000 O\n0.257163 0.764101 0.000000 O\n0.172689 0.030331 0.500000 O\n0.969669 0.142358 0.500000 O\n0.857642 0.827311 0.500000 O\n0.325827 0.328159 0.192523 O\n0.671841 0.997669 0.192523 O\n0.325827 0.328159 0.807477 O\n0.002331 0.674173 0.192523 O\n0.671841 0.997669 0.807477 O\n0.002331 0.674173 0.807477 O\n0.177457 0.085752 0.000000 O\n0.914248 0.091705 0.000000 O\n0.908295 0.822543 0.000000 O\n0.333333 0.666667 0.250653 O\n0.333333 0.666667 0.749347 O\n0.089376 0.596417 0.384245 O\n0.403583 0.492958 0.384245 O\n0.089376 0.596417 0.615755 O\n0.507042 0.910624 0.384245 O\n0.403583 0.492958 0.615755 O\n0.507042 0.910624 0.615755 O\n0.666667 0.333333 0.254157 O\n0.666667 0.333333 0.745843 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Sm",
"C",
"O"
],
"chemical_system": "C-O-Sm",
"density": 5.152612187170232,
"density_atomic": 0.08224585125272528,
"volume": 1313.1361443161102,
"volume_molar": 7.322121016773416,
"formula_full": "Sm18 C18 O72",
"formula_reduced": "SmCO4",
"formula_anonymous": "ABC4",
"energy": -877.4207393400001,
"energy_per_atom": -8.124266105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -827.95673934,
"band_gap": 0.173,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9758727,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.421000Z",
"spacegroup": 174
},
{
"id": "mp-779662",
"created_at": "2022-09-04T14:39:44.262499Z",
"structure_string": "Zr10 Sn6 O2\n1.0\n4.248528 -7.358666 0.000000\n4.248528 7.358666 0.000000\n0.000000 0.000000 5.793854\nZr Sn O\n10 6 2\ndirect\n0.000000 0.770801 0.750000 Zr\n0.000000 0.229199 0.250000 Zr\n0.333333 0.666667 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.229199 0.229199 0.750000 Zr\n0.229199 0.000000 0.250000 Zr\n0.770801 0.770801 0.250000 Zr\n0.666667 0.333333 0.000000 Zr\n0.666667 0.333333 0.500000 Zr\n0.770801 0.000000 0.750000 Zr\n0.000000 0.597419 0.250000 Sn\n0.000000 0.402581 0.750000 Sn\n0.402581 0.402581 0.250000 Sn\n0.597419 0.597419 0.750000 Sn\n0.402581 0.000000 0.750000 Sn\n0.597419 0.000000 0.250000 Sn\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Zr",
"Sn",
"O"
],
"chemical_system": "O-Sn-Zr",
"density": 7.592854961682973,
"density_atomic": 0.049686383387405816,
"volume": 362.27229218221834,
"volume_molar": 12.120304094273147,
"formula_full": "Zr10 Sn6 O2",
"formula_reduced": "Zr5Sn3O",
"formula_anonymous": "AB3C5",
"energy": -139.51052903,
"energy_per_atom": -7.75058494611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.13652903,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009346,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.423000Z",
"spacegroup": 193
},
{
"id": "mp-1247600",
"created_at": "2022-09-04T14:39:14.217074Z",
"structure_string": "Sr4 Ca28 Ti12 Mn20 O80\n1.0\n11.266342 -0.055967 -0.134415\n-0.074236 15.516183 -0.017851\n-0.130737 -0.005669 11.387594\nSr Ca Ti Mn O\n4 28 12 20 80\ndirect\n0.984928 0.123873 0.530743 Sr\n0.519899 0.379577 0.991850 Sr\n0.247907 0.385149 0.261762 Sr\n0.230279 0.120275 0.224525 Sr\n0.974858 0.122235 0.027578 Ca\n0.979533 0.620842 0.535077 Ca\n0.979997 0.622201 0.016941 Ca\n0.548093 0.125537 0.478120 Ca\n0.546964 0.124414 0.978393 Ca\n0.546778 0.627501 0.478943 Ca\n0.556303 0.624444 0.977735 Ca\n0.513154 0.373316 0.490996 Ca\n0.527764 0.868274 0.982392 Ca\n0.518561 0.872027 0.477911 Ca\n0.953774 0.384441 0.013409 Ca\n0.950885 0.388121 0.515497 Ca\n0.953139 0.878967 0.008617 Ca\n0.951529 0.879383 0.509303 Ca\n0.245299 0.395310 0.713848 Ca\n0.246057 0.886429 0.274214 Ca\n0.244101 0.889474 0.754290 Ca\n0.735849 0.383274 0.262755 Ca\n0.741534 0.380798 0.767409 Ca\n0.735869 0.859449 0.248156 Ca\n0.731572 0.861097 0.748656 Ca\n0.232765 0.116336 0.743279 Ca\n0.231148 0.620808 0.219740 Ca\n0.215728 0.615211 0.733249 Ca\n0.754742 0.124724 0.249207 Ca\n0.755258 0.126436 0.751142 Ca\n0.773891 0.617792 0.250827 Ca\n0.769099 0.615791 0.751529 Ca\n0.981139 0.993940 0.265930 Ti\n0.980839 0.994962 0.768047 Ti\n-0.000180 0.500846 0.269871 Ti\n0.241529 0.966471 0.022717 Ti\n0.236734 0.978692 0.521222 Ti\n0.241692 0.473819 0.013143 Ti\n0.261234 0.248393 0.939995 Ti\n0.267828 0.234123 0.456744 Ti\n0.264555 0.738097 0.943881 Ti\n0.987471 0.255657 0.279282 Ti\n0.997109 0.257011 0.782494 Ti\n0.005172 0.752086 0.277564 Ti\n0.991312 0.495568 0.758522 Mn\n0.503337 0.989486 0.224723 Mn\n0.500144 0.990960 0.728179 Mn\n0.503375 0.506829 0.237742 Mn\n0.491354 0.494808 0.726017 Mn\n0.226941 0.525351 0.504893 Mn\n0.743121 0.000219 0.992620 Mn\n0.740164 0.000055 0.493727 Mn\n0.753493 0.503557 0.003618 Mn\n0.740281 0.502805 0.503702 Mn\n0.275455 0.733067 0.444508 Mn\n0.747119 0.250103 0.007280 Mn\n0.742953 0.251254 0.506081 Mn\n0.754582 0.748813 0.997835 Mn\n0.751624 0.749795 0.500880 Mn\n0.992350 0.755562 0.770210 Mn\n0.506077 0.253485 0.253577 Mn\n0.500896 0.254652 0.751774 Mn\n0.509334 0.741495 0.247049 Mn\n0.495997 0.746532 0.748276 Mn\n0.571226 0.246040 0.093483 O\n0.570441 0.251960 0.591916 O\n0.601172 0.756459 0.093769 O\n0.553914 0.753712 0.583474 O\n0.389597 0.186789 0.369192 O\n0.385828 0.189095 0.875916 O\n0.399716 0.659717 0.338828 O\n0.393664 0.683773 0.883548 O\n0.910152 0.244541 0.411732 O\n0.919179 0.238215 0.915330 O\n0.933965 0.738502 0.415728 O\n0.909423 0.744156 0.925418 O\n0.160924 0.246236 0.330253 O\n0.176222 0.258506 0.800491 O\n0.175337 0.752111 0.287153 O\n0.182533 0.752637 0.806658 O\n0.655674 0.230575 0.346326 O\n0.655426 0.236820 0.844780 O\n0.665168 0.727151 0.348142 O\n0.652687 0.723501 0.838747 O\n0.874445 0.271192 0.159638 O\n0.890029 0.265143 0.657691 O\n0.888410 0.780349 0.166749 O\n0.857816 0.778763 0.643221 O\n0.357789 0.521601 0.111807 O\n0.346414 0.520213 0.641611 O\n0.353647 0.016168 0.119402 O\n0.346663 0.019102 0.633027 O\n0.869882 0.480351 0.163660 O\n0.838637 0.477304 0.647862 O\n0.860551 0.971912 0.164949 O\n0.858798 0.977126 0.666448 O\n0.200147 0.013983 0.372503 O\n0.225140 0.006465 0.875927 O\n0.166411 0.513229 0.339086 O\n0.214726 0.502159 0.863451 O\n0.626093 0.031663 0.339341 O\n0.628878 0.033635 0.838416 O\n0.648351 0.525045 0.351429 O\n0.621594 0.516028 0.839460 O\n0.897224 0.011694 0.403102 O\n0.899536 0.013271 0.908279 O\n0.912724 0.516009 0.400740 O\n0.895620 0.512246 0.901585 O\n0.108067 0.475751 0.098157 O\n0.092756 0.477613 0.618510 O\n0.107793 0.975717 0.111381 O\n0.103962 0.969852 0.611829 O\n0.611725 0.500630 0.099441 O\n0.578843 0.498622 0.586434 O\n0.597759 0.987428 0.077997 O\n0.594473 0.986070 0.580507 O\n0.019240 0.375818 0.294371 O\n0.011956 0.375635 0.807461 O\n0.029935 0.883218 0.311513 O\n0.033944 0.887563 0.813942 O\n0.467451 0.381833 0.290808 O\n0.440994 0.377440 0.785805 O\n0.456745 0.867003 0.281270 O\n0.449009 0.871929 0.793606 O\n0.001532 0.122750 0.236169 O\n0.020526 0.118688 0.750702 O\n0.003798 0.627376 0.227484 O\n0.997345 0.620780 0.739192 O\n0.175234 0.181261 0.031206 O\n0.200570 0.161392 0.557540 O\n0.181672 0.665533 0.030384 O\n0.182810 0.652925 0.543274 O\n0.758874 0.121214 0.041715 O\n0.752672 0.122478 0.543313 O\n0.765869 0.627616 0.042061 O\n0.757644 0.628142 0.543587 O\n0.300675 0.340843 0.514890 O\n0.287246 0.354515 0.020679 O\n0.289243 0.867553 0.493704 O\n0.288639 0.850194 0.013873 O\n0.741460 0.379262 0.467339 O\n0.748099 0.379149 0.974397 O\n0.744276 0.873953 0.455578 O\n0.744052 0.874568 0.956894 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.692404847870864,
"density_atomic": 0.07234904401172564,
"volume": 1990.3511092235285,
"volume_molar": 8.3237323205321,
"formula_full": "Sr4 Ca28 Ti12 Mn20 O80",
"formula_reduced": "SrCa7Ti3Mn5O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1158.42475697,
"energy_per_atom": -8.044616367847222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1070.10475697,
"band_gap": 0.4525000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 91.9999971,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.425000Z",
"spacegroup": 1
},
{
"id": "mp-1224805",
"created_at": "2022-09-04T14:39:33.043616Z",
"structure_string": "Ga3 Co4 Ge1\n1.0\n3.267438 -3.306209 0.000000\n3.267438 3.306209 0.000000\n-0.078004 0.000000 4.647697\nGa Co Ge\n3 4 1\ndirect\n0.342444 0.160461 0.653469 Ga\n0.160461 0.653469 0.342444 Ga\n0.653469 0.342444 0.160461 Ga\n0.136416 0.136416 0.136416 Co\n0.644490 0.861314 0.360758 Co\n0.861314 0.360758 0.644490 Co\n0.360758 0.644490 0.861314 Co\n0.840648 0.840648 0.840648 Ge\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ga",
"Co",
"Ge"
],
"chemical_system": "Co-Ga-Ge",
"density": 8.558330436931286,
"density_atomic": 0.07966811194196294,
"volume": 100.41658833119936,
"volume_molar": 7.559035369618201,
"formula_full": "Ga3 Co4 Ge1",
"formula_reduced": "Ga3Co4Ge",
"formula_anonymous": "AB3C4",
"energy": -43.96421779,
"energy_per_atom": -5.49552722375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.96421779,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4699067,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.427000Z",
"spacegroup": 146
},
{
"id": "mp-1609",
"created_at": "2022-09-04T14:39:38.105062Z",
"structure_string": "Cr6 Ir2\n1.0\n4.649853 0.000000 0.000000\n0.000000 4.649853 0.000000\n0.000000 0.000000 4.649853\nCr Ir\n6 2\ndirect\n0.250000 0.000000 0.500000 Cr\n0.750000 0.000000 0.500000 Cr\n0.000000 0.500000 0.250000 Cr\n0.000000 0.500000 0.750000 Cr\n0.500000 0.750000 0.000000 Cr\n0.500000 0.250000 0.000000 Cr\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cr",
"Ir"
],
"chemical_system": "Cr-Ir",
"density": 11.502620729111474,
"density_atomic": 0.07957420655405474,
"volume": 100.53508977894239,
"volume_molar": 7.567955774600355,
"formula_full": "Cr6 Ir2",
"formula_reduced": "Cr3Ir",
"formula_anonymous": "AB3",
"energy": -76.09006936,
"energy_per_atom": -9.51125867,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.09006936,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.011708,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.428000Z",
"spacegroup": 223
},
{
"id": "mp-772925",
"created_at": "2022-09-04T14:39:25.190957Z",
"structure_string": "Li8 Ti10 O24\n1.0\n5.288158 0.000000 0.000000\n1.832920 9.354051 0.000000\n2.057781 2.535116 9.379717\nLi Ti O\n8 10 24\ndirect\n0.132125 0.408060 0.404374 Li\n0.338455 0.576808 0.110930 Li\n0.273272 0.907074 0.022621 Li\n0.310334 0.769983 0.555790 Li\n0.689666 0.230017 0.444210 Li\n0.726728 0.092926 0.977379 Li\n0.661545 0.423192 0.889070 Li\n0.867875 0.591940 0.595626 Li\n0.273124 0.099414 0.275403 Ti\n0.176821 0.099182 0.674995 Ti\n0.188259 0.259028 0.932125 Ti\n0.137048 0.594236 0.850612 Ti\n0.433059 0.412336 0.646008 Ti\n0.566941 0.587664 0.353992 Ti\n0.862952 0.405764 0.149388 Ti\n0.811741 0.740972 0.067875 Ti\n0.823179 0.900818 0.325005 Ti\n0.726876 0.900586 0.724597 Ti\n0.046681 0.263045 0.303118 O\n0.235921 0.422775 0.010869 O\n0.343400 0.102405 0.087990 O\n0.104177 0.101743 0.861548 O\n0.058584 0.425700 0.778540 O\n0.120165 0.930420 0.377743 O\n0.322454 0.261832 0.567568 O\n0.262461 0.566973 0.485938 O\n0.584650 0.068924 0.342798 O\n0.161116 0.727342 0.951914 O\n0.542761 0.425260 0.270943 O\n0.474011 0.728834 0.186139 O\n0.525989 0.271166 0.813861 O\n0.457239 0.574740 0.729057 O\n0.838884 0.272658 0.048086 O\n0.415350 0.931076 0.657202 O\n0.737539 0.433027 0.514062 O\n0.677546 0.738168 0.432432 O\n0.879835 0.069580 0.622257 O\n0.941416 0.574300 0.221460 O\n0.895823 0.898257 0.138452 O\n0.656600 0.897595 0.912010 O\n0.764079 0.577225 0.989131 O\n0.953319 0.736955 0.696882 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.2861299803419572,
"density_atomic": 0.09052226229838933,
"volume": 463.9742637181893,
"volume_molar": 6.652662678876898,
"formula_full": "Li8 Ti10 O24",
"formula_reduced": "Li4Ti5O12",
"formula_anonymous": "A4B5C12",
"energy": -346.67216201,
"energy_per_atom": -8.25409909547619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.18416201,
"band_gap": 3.0153,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001968,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.428000Z",
"spacegroup": 2
},
{
"id": "mp-560885",
"created_at": "2022-09-04T14:39:11.513980Z",
"structure_string": "Ca4 Si4 O12\n1.0\n5.101694 0.000000 0.000000\n0.000000 5.115749 0.000000\n0.000000 0.000000 7.206447\nCa Si O\n4 4 12\ndirect\n0.492800 0.998942 0.250000 Ca\n0.507200 0.001058 0.750000 Ca\n0.992800 0.501058 0.250000 Ca\n0.007200 0.498942 0.750000 Ca\n0.000000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.737891 0.762110 0.481901 O\n0.262109 0.237890 0.981901 O\n0.998764 0.964568 0.750000 O\n0.762109 0.262110 0.518099 O\n0.001236 0.035432 0.250000 O\n0.501236 0.464568 0.250000 O\n0.762109 0.262110 0.981901 O\n0.498764 0.535432 0.750000 O\n0.262109 0.237890 0.518099 O\n0.237891 0.737890 0.481901 O\n0.737891 0.762110 0.018099 O\n0.237891 0.737890 0.018099 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 4.102298110406588,
"density_atomic": 0.10633718630533077,
"volume": 188.0809592100086,
"volume_molar": 5.663250053192451,
"formula_full": "Ca4 Si4 O12",
"formula_reduced": "CaSiO3",
"formula_anonymous": "ABC3",
"energy": -153.23530981,
"energy_per_atom": -7.6617654905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.99130981,
"band_gap": 5.6854000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.429000Z",
"spacegroup": 62
},
{
"id": "mp-1245968",
"created_at": "2022-09-04T14:39:17.650293Z",
"structure_string": "Ba6 Ru6 N10\n1.0\n6.100365 -0.435623 -0.258298\n-1.258635 8.032466 0.212143\n-2.204977 -2.943834 8.386626\nBa Ru N\n6 6 10\ndirect\n0.756729 0.427117 0.611897 Ba\n0.243271 0.572883 0.388103 Ba\n0.655438 0.863129 0.878689 Ba\n0.344562 0.136871 0.121311 Ba\n0.719200 0.711754 0.231031 Ba\n0.280800 0.288246 0.768969 Ba\n0.892803 0.334938 0.988521 Ru\n0.107197 0.665062 0.011479 Ru\n0.694228 0.985485 0.584079 Ru\n0.305772 0.014515 0.415921 Ru\n0.077108 0.840111 0.670036 Ru\n0.922892 0.159889 0.329964 Ru\n0.830568 0.163361 0.789268 N\n0.169432 0.836639 0.210732 N\n0.729934 0.738994 0.555389 N\n0.270066 0.261006 0.444611 N\n0.755428 0.527017 0.928204 N\n0.244572 0.472983 0.071796 N\n0.338114 0.938230 0.604551 N\n0.661886 0.061770 0.395449 N\n0.144207 0.771573 0.852197 N\n0.855793 0.228427 0.147803 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"Ru",
"N"
],
"chemical_system": "Ba-N-Ru",
"density": 6.4415975778543455,
"density_atomic": 0.054342965713845726,
"volume": 404.83620485207985,
"volume_molar": 11.081730047106454,
"formula_full": "Ba6 Ru6 N10",
"formula_reduced": "Ba3Ru3N5",
"formula_anonymous": "A3B3C5",
"energy": -159.07650170000002,
"energy_per_atom": -7.230750077272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.4665017,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028846,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.434000Z",
"spacegroup": 2
},
{
"id": "mp-1102842",
"created_at": "2022-09-04T14:39:27.086737Z",
"structure_string": "Li4 Nd3 Ge4\n1.0\n4.441802 0.000000 0.000000\n0.000000 6.854371 0.000000\n-2.220902 -3.427185 7.382769\nLi Nd Ge\n4 3 4\ndirect\n0.671536 0.979774 0.343072 Li\n0.328464 0.020226 0.656928 Li\n0.328464 0.636702 0.656928 Li\n0.671536 0.363298 0.343072 Li\n0.000000 0.000000 0.000000 Nd\n0.130813 0.630813 0.261626 Nd\n0.869187 0.369187 0.738374 Nd\n0.500000 0.685286 0.000000 Ge\n0.500000 0.314714 0.000000 Ge\n0.786979 0.786979 0.573958 Ge\n0.213021 0.213021 0.426042 Ge\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Li",
"Nd",
"Ge"
],
"chemical_system": "Ge-Li-Nd",
"density": 5.548452408689384,
"density_atomic": 0.04893804348381478,
"volume": 224.77400437224298,
"volume_molar": 12.305642668350025,
"formula_full": "Li4 Nd3 Ge4",
"formula_reduced": "Li4Nd3Ge4",
"formula_anonymous": "A3B4C4",
"energy": -47.7801587,
"energy_per_atom": -4.343650790909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.7801587,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033131,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.438000Z",
"spacegroup": 71
},
{
"id": "mp-1021414",
"created_at": "2022-09-04T14:39:30.411822Z",
"structure_string": "Na2 Mg12 Sn2\n1.0\n5.193910 0.000000 0.000000\n0.000000 6.522534 0.000000\n0.000000 0.000000 11.237674\nNa Mg Sn\n2 12 2\ndirect\n0.500000 0.500000 0.166594 Na\n0.500000 0.000000 0.666594 Na\n0.000000 0.246245 0.082956 Mg\n0.000000 0.753755 0.082956 Mg\n0.000000 0.500000 0.832686 Mg\n0.500000 0.250105 0.917515 Mg\n0.500000 0.749895 0.917515 Mg\n0.500000 0.500000 0.665441 Mg\n0.000000 0.746245 0.582956 Mg\n0.000000 0.253755 0.582956 Mg\n0.000000 0.000000 0.332686 Mg\n0.500000 0.750105 0.417515 Mg\n0.500000 0.249895 0.417515 Mg\n0.500000 0.000000 0.165441 Mg\n0.000000 0.500000 0.334338 Sn\n0.000000 0.000000 0.834338 Sn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Mg",
"Sn"
],
"chemical_system": "Mg-Na-Sn",
"density": 2.5082724509673735,
"density_atomic": 0.04202742500632315,
"volume": 380.70379038432054,
"volume_molar": 14.329073834749455,
"formula_full": "Na2 Mg12 Sn2",
"formula_reduced": "NaMg6Sn",
"formula_anonymous": "ABC6",
"energy": -30.0377064,
"energy_per_atom": -1.87735665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.0377064,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022832,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.440000Z",
"spacegroup": 38
},
{
"id": "mp-756871",
"created_at": "2022-09-04T14:39:36.446455Z",
"structure_string": "Li4 Ni3 Te1 O8\n1.0\n10.325923 -0.060913 -0.037709\n8.597700 5.719011 -0.037704\n13.760805 4.114426 2.516583\nLi Ni Te O\n4 3 1 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000001 0.500002 0.999999 Ni\n0.500001 0.999999 0.000001 Ni\n0.500000 0.500002 0.999999 Ni\n0.999999 0.999999 0.000001 Te\n0.999987 0.999984 0.259430 O\n0.999989 0.537916 0.230766 O\n0.537919 0.999989 0.230765 O\n0.000013 0.000016 0.740570 O\n0.462063 0.462061 0.306626 O\n0.000010 0.462084 0.769234 O\n0.462080 0.000010 0.769235 O\n0.537936 0.537939 0.693374 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Ni",
"Te",
"O"
],
"chemical_system": "Li-Ni-O-Te",
"density": 4.979890016361962,
"density_atomic": 0.10443892677280771,
"volume": 153.19958270737274,
"volume_molar": 5.766184071481628,
"formula_full": "Li4 Ni3 Te1 O8",
"formula_reduced": "Li4Ni3TeO8",
"formula_anonymous": "AB3C4D8",
"energy": -95.35606749,
"energy_per_atom": -5.959754218125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.23706749,
"band_gap": 0.6478999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9995579,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.441000Z",
"spacegroup": 166
}
]
}