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=12134",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=12132",
"results": [
{
"id": "mp-1215461",
"created_at": "2022-09-04T14:39:18.806779Z",
"structure_string": "Zr2 As3 S1\n1.0\n3.780659 0.000000 0.000000\n0.000000 3.780659 0.000000\n0.000000 0.000000 8.026287\nZr As S\n2 3 1\ndirect\n0.500000 0.500000 0.728601 Zr\n0.000000 0.000000 0.270239 Zr\n0.500000 0.000000 0.998561 As\n0.000000 0.500000 0.998561 As\n0.500000 0.500000 0.378887 As\n0.000000 0.000000 0.625150 S\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Zr",
"As",
"S"
],
"chemical_system": "As-S-Zr",
"density": 6.358265418542679,
"density_atomic": 0.052299983317804805,
"volume": 114.72278993934943,
"volume_molar": 11.5146131565779,
"formula_full": "Zr2 As3 S1",
"formula_reduced": "Zr2As3S",
"formula_anonymous": "AB2C3",
"energy": -41.48138719,
"energy_per_atom": -6.913564531666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.97838719,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0070478,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.723000Z",
"spacegroup": 99
},
{
"id": "mp-1205899",
"created_at": "2022-09-04T14:39:18.812202Z",
"structure_string": "Zr6 Ni1 Bi2\n1.0\n0.000000 0.000000 -3.716883\n-3.967614 -6.872109 0.000000\n-3.967614 6.872109 0.000000\nZr Ni Bi\n6 1 2\ndirect\n0.500000 0.763357 0.763357 Zr\n0.500000 0.000000 0.236643 Zr\n0.500000 0.236643 0.000000 Zr\n0.000000 0.394504 0.394504 Zr\n0.000000 0.000000 0.605496 Zr\n0.000000 0.605496 0.000000 Zr\n0.000000 0.000000 0.000000 Ni\n0.500000 0.666667 0.333333 Bi\n0.500000 0.333333 0.666667 Bi\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Zr",
"Ni",
"Bi"
],
"chemical_system": "Bi-Ni-Zr",
"density": 8.389188466195241,
"density_atomic": 0.044403189811026686,
"volume": 202.68814106154647,
"volume_molar": 13.562405731726317,
"formula_full": "Zr6 Ni1 Bi2",
"formula_reduced": "Zr6NiBi2",
"formula_anonymous": "AB2C6",
"energy": -68.16471791,
"energy_per_atom": -7.573857545555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.16471791,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008218,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.071000Z",
"spacegroup": 189
},
{
"id": "mp-568157",
"created_at": "2022-09-04T14:39:18.815046Z",
"structure_string": "H16 C4 Br2 N2\n1.0\n6.281669 0.000000 0.000000\n0.000000 4.719732 0.000000\n0.000000 0.496475 8.514551\nH C Br N\n16 4 2 2\ndirect\n0.107839 0.820379 0.724126 H\n0.613680 0.752729 0.133853 H\n0.607839 0.179621 0.275874 H\n0.750000 0.967962 0.535031 H\n0.250000 0.983072 0.963294 H\n0.392047 0.290749 0.566492 H\n0.107953 0.290749 0.566492 H\n0.892161 0.179621 0.275874 H\n0.113680 0.247271 0.866147 H\n0.386320 0.247271 0.866147 H\n0.607953 0.709251 0.433508 H\n0.250000 0.032038 0.464969 H\n0.392161 0.820379 0.724126 H\n0.750000 0.016928 0.036706 H\n0.892047 0.709251 0.433508 H\n0.886320 0.752729 0.133853 H\n0.250000 0.956441 0.717402 C\n0.750000 0.043559 0.282598 C\n0.750000 0.845438 0.429458 C\n0.250000 0.154562 0.570542 C\n0.750000 0.382266 0.842347 Br\n0.250000 0.617734 0.157653 Br\n0.250000 0.121138 0.862208 N\n0.750000 0.878862 0.137792 N\n",
"nsites": 24,
"nelements": 4,
"elements": [
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-N",
"density": 1.6576025368127,
"density_atomic": 0.0950729792442198,
"volume": 252.4376556913161,
"volume_molar": 6.3342295654063365,
"formula_full": "H16 C4 Br2 N2",
"formula_reduced": "H8C2BrN",
"formula_anonymous": "ABC2D8",
"energy": -120.85244576,
"energy_per_atom": -5.035518573333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.06244576,
"band_gap": 4.7501,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027623,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.181000Z",
"spacegroup": 11
},
{
"id": "mp-1220224",
"created_at": "2022-09-04T14:39:18.817785Z",
"structure_string": "Pb2 C2 I6 N4\n1.0\n0.077180 0.000000 -7.632032\n-8.879264 0.000000 0.082520\n-4.439632 8.057869 0.041260\nPb C I N\n2 2 6 4\ndirect\n0.495409 0.997967 0.000360 Pb\n0.995409 0.998327 0.999640 Pb\n0.344362 0.307190 0.307996 C\n0.844362 0.615186 0.692004 C\n0.248137 0.845448 0.310225 I\n0.250482 0.319763 0.842944 I\n0.241601 0.841168 0.841634 I\n0.748137 0.155673 0.689775 I\n0.741601 0.682803 0.158366 I\n0.750482 0.162707 0.157056 I\n0.348669 0.442496 0.173899 N\n0.347550 0.172923 0.442031 N\n0.848669 0.616395 0.826101 N\n0.847550 0.614953 0.557969 N\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Pb",
"C",
"I",
"N"
],
"chemical_system": "C-I-N-Pb",
"density": 3.8194337703041787,
"density_atomic": 0.02564079578133912,
"volume": 546.0048946760433,
"volume_molar": 23.48655950991505,
"formula_full": "Pb2 C2 I6 N4",
"formula_reduced": "PbCI3N2",
"formula_anonymous": "ABC2D3",
"energy": -66.34960698,
"energy_per_atom": -4.739257641428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.63160698000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0007051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.274000Z",
"spacegroup": 9
},
{
"id": "mp-1218452",
"created_at": "2022-09-04T14:39:18.824866Z",
"structure_string": "Sr5 Fe4 Co1 O10\n1.0\n4.044557 0.000000 0.000000\n0.000000 4.044557 0.000000\n0.000000 0.000000 17.493828\nSr Fe Co O\n5 4 1 10\ndirect\n0.500000 0.500000 0.098297 Sr\n0.500000 0.500000 0.299181 Sr\n0.500000 0.500000 0.500000 Sr\n0.500000 0.500000 0.700819 Sr\n0.500000 0.500000 0.901703 Sr\n0.000000 0.000000 0.199297 Fe\n0.000000 0.000000 0.399934 Fe\n0.000000 0.000000 0.600066 Fe\n0.000000 0.000000 0.800703 Fe\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.200689 O\n0.000000 0.500000 0.400252 O\n0.000000 0.500000 0.599748 O\n0.000000 0.500000 0.799311 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.200689 O\n0.500000 0.000000 0.400252 O\n0.500000 0.000000 0.599748 O\n0.500000 0.000000 0.799311 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-O-Sr",
"density": 5.108647154367171,
"density_atomic": 0.06988809823937042,
"volume": 286.1717589094919,
"volume_molar": 8.616833068448722,
"formula_full": "Sr5 Fe4 Co1 O10",
"formula_reduced": "Sr5Fe4CoO10",
"formula_anonymous": "AB4C5D10",
"energy": -143.5111826,
"energy_per_atom": -7.175559130000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.9791826,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.9743213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.014000Z",
"spacegroup": 123
},
{
"id": "mp-1202901",
"created_at": "2022-09-04T14:39:18.820914Z",
"structure_string": "Na8 Y4 H4 C8 O28\n1.0\n3.095454 8.855636 0.000000\n-3.095454 8.855636 0.000000\n0.000000 1.190394 11.424190\nNa Y H C O\n8 4 4 8 28\ndirect\n0.490946 0.287218 0.381600 Na\n0.712782 0.509054 0.118400 Na\n0.509054 0.712782 0.618400 Na\n0.287218 0.490946 0.881600 Na\n0.176435 0.355283 0.642322 Na\n0.644717 0.823565 0.857678 Na\n0.823565 0.644717 0.357678 Na\n0.355283 0.176435 0.142322 Na\n0.781446 0.097594 0.630947 Y\n0.902406 0.218554 0.869053 Y\n0.218554 0.902406 0.369053 Y\n0.097594 0.781446 0.130947 Y\n0.940749 0.260876 0.623531 H\n0.739124 0.059251 0.876469 H\n0.059251 0.739124 0.376469 H\n0.260876 0.940749 0.123531 H\n0.232667 0.638192 0.616262 C\n0.361808 0.767333 0.883738 C\n0.767333 0.361808 0.383738 C\n0.638192 0.232667 0.116262 C\n0.282516 0.133770 0.421671 C\n0.866230 0.717484 0.078329 C\n0.717484 0.866230 0.578329 C\n0.133770 0.282516 0.921671 C\n0.180692 0.805758 0.565535 O\n0.194242 0.819308 0.934465 O\n0.819308 0.194242 0.434465 O\n0.805758 0.180692 0.065535 O\n0.693010 0.094695 0.200101 O\n0.905305 0.306990 0.299899 O\n0.306990 0.905305 0.799899 O\n0.094695 0.693010 0.700101 O\n0.012774 0.383607 0.827053 O\n0.616393 0.987226 0.672947 O\n0.987226 0.616393 0.172947 O\n0.383607 0.012774 0.327053 O\n0.408516 0.431280 0.583190 O\n0.568720 0.591484 0.916810 O\n0.591484 0.568720 0.416810 O\n0.431280 0.408516 0.083190 O\n0.240802 0.297582 0.434021 O\n0.702418 0.759198 0.065979 O\n0.759198 0.702418 0.565979 O\n0.297582 0.240802 0.934021 O\n0.780960 0.919224 0.496295 O\n0.080776 0.219040 0.003705 O\n0.219040 0.080776 0.503705 O\n0.919224 0.780960 0.996295 O\n0.826266 0.298259 0.675530 O\n0.701741 0.173734 0.824470 O\n0.173734 0.701741 0.324470 O\n0.298259 0.826266 0.175530 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Na",
"Y",
"H",
"C",
"O"
],
"chemical_system": "C-H-Na-O-Y",
"density": 2.8836037932753915,
"density_atomic": 0.08302403164850856,
"volume": 626.3246793428168,
"volume_molar": 7.253491116277513,
"formula_full": "Na8 Y4 H4 C8 O28",
"formula_reduced": "Na2YHC2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -385.06358209,
"energy_per_atom": -7.405068886346154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.82758209,
"band_gap": 4.7079,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.690000Z",
"spacegroup": 15
},
{
"id": "mp-780420",
"created_at": "2022-09-04T14:39:18.948724Z",
"structure_string": "Lu16 Al8 O36\n1.0\n10.335901 0.000000 0.000000\n0.000000 7.218666 0.000000\n0.000000 3.437714 10.510828\nLu Al O\n16 8 36\ndirect\n0.901215 0.978490 0.803747 Lu\n0.598785 0.978490 0.303747 Lu\n0.121215 0.838295 0.584250 Lu\n0.625977 0.659934 0.938457 Lu\n0.378785 0.838295 0.084250 Lu\n0.874023 0.659934 0.438457 Lu\n0.387760 0.523158 0.717537 Lu\n0.887760 0.476842 0.782463 Lu\n0.112240 0.523158 0.217537 Lu\n0.612240 0.476842 0.282463 Lu\n0.125977 0.340066 0.561543 Lu\n0.621215 0.161705 0.915750 Lu\n0.374023 0.340066 0.061543 Lu\n0.878785 0.161705 0.415750 Lu\n0.401215 0.021510 0.696253 Lu\n0.098785 0.021510 0.196253 Lu\n0.174413 0.655764 0.888932 Al\n0.677658 0.786533 0.626914 Al\n0.325587 0.655764 0.388932 Al\n0.822342 0.786533 0.126914 Al\n0.177658 0.213467 0.873086 Al\n0.674413 0.344236 0.611068 Al\n0.322342 0.213467 0.373086 Al\n0.825587 0.344236 0.111068 Al\n0.766220 0.932013 0.978365 O\n0.492920 0.922309 0.893017 O\n0.733780 0.932013 0.478365 O\n0.758820 0.767408 0.771619 O\n0.259750 0.792017 0.752250 O\n0.007080 0.922309 0.393017 O\n0.511939 0.788391 0.654315 O\n0.012121 0.695712 0.840634 O\n0.269864 0.638881 0.542361 O\n0.741180 0.767408 0.271619 O\n0.240250 0.792017 0.252250 O\n0.508130 0.436154 0.891868 O\n0.743356 0.568060 0.613077 O\n0.988061 0.788391 0.154315 O\n0.243356 0.431940 0.886923 O\n0.008130 0.563846 0.608132 O\n0.487879 0.695712 0.340634 O\n0.769864 0.361119 0.957639 O\n0.230136 0.638881 0.042361 O\n0.512121 0.304288 0.659366 O\n0.991870 0.436154 0.391868 O\n0.756644 0.568060 0.113077 O\n0.011939 0.211609 0.845685 O\n0.256644 0.431940 0.386923 O\n0.491870 0.563846 0.108132 O\n0.759750 0.207983 0.747750 O\n0.258820 0.232592 0.728381 O\n0.730136 0.361119 0.457639 O\n0.987879 0.304288 0.159366 O\n0.488061 0.211609 0.345685 O\n0.992920 0.077691 0.606983 O\n0.740250 0.207983 0.247750 O\n0.241180 0.232592 0.228381 O\n0.266220 0.067987 0.521635 O\n0.507080 0.077691 0.106983 O\n0.233780 0.067987 0.021635 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Lu",
"Al",
"O"
],
"chemical_system": "Al-Lu-O",
"density": 7.604293878412333,
"density_atomic": 0.07650838458114696,
"volume": 784.2277722693557,
"volume_molar": 7.871216720845475,
"formula_full": "Lu16 Al8 O36",
"formula_reduced": "Lu4Al2O9",
"formula_anonymous": "A2B4C9",
"energy": -513.16026071,
"energy_per_atom": -8.552671011833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -488.42826071,
"band_gap": 4.5306,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010946,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.282000Z",
"spacegroup": 14
},
{
"id": "mp-771646",
"created_at": "2022-09-04T14:39:18.950701Z",
"structure_string": "Li8 V2 Ga6 O16\n1.0\n-5.526491 0.004306 5.092090\n5.531525 0.000881 5.097525\n-0.004522 6.488614 -5.091520\nLi V Ga O\n8 2 6 16\ndirect\n0.523246 0.604956 0.624895 Li\n0.023182 0.104910 0.624783 Li\n0.853539 0.273883 0.123966 Li\n0.353606 0.773974 0.123974 Li\n0.396700 0.980538 0.873617 Li\n0.896645 0.480609 0.873629 Li\n0.732461 0.648012 0.377055 Li\n0.232395 0.147951 0.377048 Li\n0.773285 0.857018 0.127719 V\n0.273317 0.356940 0.127694 V\n0.604293 0.021734 0.626604 Ga\n0.104281 0.521716 0.626589 Ga\n0.147748 0.730241 0.377953 Ga\n0.647842 0.230039 0.377855 Ga\n0.475719 0.392068 0.869810 Ga\n0.975527 0.891808 0.869677 Ga\n0.081006 0.148489 0.110130 O\n0.581050 0.648412 0.109932 O\n0.326127 0.420283 0.637994 O\n0.826136 0.920257 0.638033 O\n0.164113 0.582837 0.138838 O\n0.664144 0.082806 0.139027 O\n0.408337 0.835457 0.612728 O\n0.908407 0.335439 0.612775 O\n0.976603 0.544043 0.389276 O\n0.476590 0.044027 0.389284 O\n0.187377 0.780282 0.859974 O\n0.687448 0.280280 0.859978 O\n0.036757 0.940594 0.369104 O\n0.536676 0.440739 0.369036 O\n0.291498 0.218596 0.880542 O\n0.791543 0.718662 0.880482 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"V",
"Ga",
"O"
],
"chemical_system": "Ga-Li-O-V",
"density": 3.7766448440806952,
"density_atomic": 0.08750235704863081,
"volume": 365.7044344784392,
"volume_molar": 6.882261190579244,
"formula_full": "Li8 V2 Ga6 O16",
"formula_reduced": "Li4VGa3O8",
"formula_anonymous": "AB3C4D8",
"energy": -206.54012787,
"energy_per_atom": -6.4543789959375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.14812787,
"band_gap": 1.3210000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.038000Z",
"spacegroup": 1
},
{
"id": "mp-1176316",
"created_at": "2022-09-04T14:39:18.967013Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.920052 5.077980 0.000000\n-2.920052 5.077980 0.000000\n0.000000 3.415000 9.714034\nLi Mn Co O\n9 2 5 16\ndirect\n0.753420 0.244524 0.742245 Li\n0.755476 0.246580 0.257755 Li\n0.253077 0.253077 0.742376 Li\n0.240383 0.240383 0.265026 Li\n0.759617 0.759617 0.734974 Li\n0.746923 0.746923 0.257624 Li\n0.244524 0.753420 0.742245 Li\n0.246580 0.755476 0.257755 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.878833 0.355904 0.887171 O\n0.855494 0.385215 0.386538 O\n0.363790 0.363790 0.888422 O\n0.381248 0.381248 0.382634 O\n0.880923 0.880923 0.884109 O\n0.858644 0.858644 0.391759 O\n0.355904 0.878833 0.887171 O\n0.385215 0.855494 0.386538 O\n0.614785 0.144506 0.613462 O\n0.644096 0.121167 0.112829 O\n0.141356 0.141356 0.608241 O\n0.119077 0.119077 0.115891 O\n0.618752 0.618752 0.617366 O\n0.636210 0.636210 0.111578 O\n0.144506 0.614785 0.613462 O\n0.121167 0.644096 0.112829 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1675142017130185,
"density_atomic": 0.1110807470939238,
"volume": 288.0787250462274,
"volume_molar": 5.421408225592872,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.48436767,
"energy_per_atom": -6.5151364896875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.96636767,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0007438,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.307000Z",
"spacegroup": 12
},
{
"id": "mp-1213794",
"created_at": "2022-09-04T14:39:18.969177Z",
"structure_string": "Ce2 Cu4 Si2\n1.0\n1.990492 -8.701563 0.000000\n1.990492 8.701563 0.000000\n0.000000 0.000000 4.078338\nCe Cu Si\n2 4 2\ndirect\n0.610137 0.389863 0.250000 Ce\n0.389863 0.610137 0.750000 Ce\n0.962434 0.037566 0.250000 Cu\n0.037566 0.962434 0.750000 Cu\n0.249297 0.750703 0.250000 Cu\n0.750703 0.249297 0.750000 Cu\n0.825916 0.174084 0.250000 Si\n0.174084 0.825916 0.750000 Si\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ce",
"Cu",
"Si"
],
"chemical_system": "Ce-Cu-Si",
"density": 6.941639626403928,
"density_atomic": 0.056626415345877465,
"volume": 141.27682197673172,
"volume_molar": 10.63486135086675,
"formula_full": "Ce2 Cu4 Si2",
"formula_reduced": "CeCu2Si",
"formula_anonymous": "ABC2",
"energy": -42.21194297,
"energy_per_atom": -5.27649287125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.35394297,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7012526,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.097000Z",
"spacegroup": 63
},
{
"id": "mp-1101121",
"created_at": "2022-09-04T14:39:18.980383Z",
"structure_string": "Ti20 Se19\n1.0\n12.132901 0.005052 12.128714\n4.852627 6.235034 4.853749\n-2.170132 0.003048 7.021388\nTi Se\n20 19\ndirect\n0.172195 0.192870 0.005030 Ti\n0.025490 0.307293 0.507671 Ti\n0.371808 0.192373 0.006782 Ti\n0.226021 0.305005 0.507023 Ti\n0.171874 0.696418 0.493778 Ti\n0.027887 0.805970 0.994429 Ti\n0.572585 0.189589 0.005989 Ti\n0.427806 0.305166 0.506827 Ti\n0.374917 0.692660 0.493336 Ti\n0.229473 0.806746 0.993821 Ti\n0.770823 0.192480 0.006499 Ti\n0.627417 0.302808 0.507313 Ti\n0.575011 0.693014 0.495182 Ti\n0.431141 0.803978 0.993162 Ti\n0.969778 0.200284 0.001158 Ti\n0.825534 0.310964 0.505413 Ti\n0.772062 0.693275 0.494457 Ti\n0.629622 0.802714 0.990026 Ti\n0.972362 0.695262 0.491902 Ti\n0.831198 0.803084 0.990369 Ti\n0.058954 0.085345 0.281191 Se\n0.261886 0.077297 0.284545 Se\n0.020466 0.426167 0.789233 Se\n0.175291 0.578539 0.215417 Se\n0.224237 0.422169 0.783845 Se\n0.464241 0.074038 0.283548 Se\n0.376454 0.577206 0.215624 Se\n0.137288 0.922744 0.717296 Se\n0.663664 0.073472 0.283045 Se\n0.424205 0.421186 0.785854 Se\n0.579258 0.576722 0.216776 Se\n0.339465 0.920674 0.714432 Se\n0.624475 0.420981 0.785362 Se\n0.861204 0.085397 0.281648 Se\n0.538832 0.920834 0.714829 Se\n0.822310 0.426260 0.791245 Se\n0.972555 0.578224 0.215096 Se\n0.739514 0.916924 0.715355 Se\n0.936700 0.923867 0.715493 Se\n",
"nsites": 39,
"nelements": 2,
"elements": [
"Ti",
"Se"
],
"chemical_system": "Se-Ti",
"density": 5.871406906438824,
"density_atomic": 0.05611126049280857,
"volume": 695.0476545612157,
"volume_molar": 10.732499514552556,
"formula_full": "Ti20 Se19",
"formula_reduced": "Ti20Se19",
"formula_anonymous": "A19B20",
"energy": -274.00989204,
"energy_per_atom": -7.025894667692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.04189204,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0355097,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.302000Z",
"spacegroup": 1
},
{
"id": "mp-1247066",
"created_at": "2022-09-04T14:39:18.849121Z",
"structure_string": "Mg2 V1 Cr3 S8\n1.0\n6.269538 -0.002872 3.611058\n2.087747 5.907542 3.610020\n-0.002480 -0.003037 7.226420\nMg V Cr S\n2 1 3 8\ndirect\n0.875213 0.875211 0.875219 Mg\n0.124781 0.124779 0.124795 Mg\n0.499999 0.500017 0.499981 V\n0.499994 0.499997 -0.000004 Cr\n0.000015 0.500017 0.499989 Cr\n0.500011 0.999989 0.500005 Cr\n0.736776 0.736857 0.736847 S\n0.262208 0.262349 0.711595 S\n0.262205 0.711615 0.262275 S\n0.711618 0.262274 0.262182 S\n0.737776 0.288402 0.737710 S\n0.288376 0.737717 0.737829 S\n0.263222 0.263125 0.263169 S\n0.737810 0.737645 0.288410 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"V",
"Cr",
"S"
],
"chemical_system": "Cr-Mg-S-V",
"density": 3.1752191696242775,
"density_atomic": 0.05227956482018318,
"volume": 267.7910584786491,
"volume_molar": 11.519110345912974,
"formula_full": "Mg2 V1 Cr3 S8",
"formula_reduced": "Mg2VCr3S8",
"formula_anonymous": "AB2C3D8",
"energy": -91.17349588,
"energy_per_atom": -6.512392562857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.14949588,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0000017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.211000Z",
"spacegroup": 166
}
]
}