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=band_gap&page=10183",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=10181",
"results": [
{
"id": "mp-556979",
"created_at": "2022-09-04T14:42:17.031028Z",
"structure_string": "Cs4 Sm4 Ge4 S16\n1.0\n6.590683 0.000000 0.000000\n0.000000 6.861425 0.000000\n0.000000 0.000000 18.086063\nCs Sm Ge S\n4 4 4 16\ndirect\n0.494721 0.993886 0.532293 Cs\n0.505279 0.493886 0.967707 Cs\n0.005279 0.006114 0.032293 Cs\n0.994721 0.506114 0.467707 Cs\n0.706931 0.480244 0.227459 Sm\n0.793069 0.519756 0.727459 Sm\n0.206931 0.019756 0.772541 Sm\n0.293069 0.980244 0.272541 Sm\n0.208288 0.515114 0.166714 Ge\n0.708288 0.984886 0.833286 Ge\n0.791712 0.015114 0.333286 Ge\n0.291712 0.484886 0.666714 Ge\n0.898742 0.080792 0.218991 S\n0.600396 0.746516 0.344709 S\n0.398742 0.419208 0.781009 S\n0.899604 0.253484 0.844709 S\n0.437724 0.750610 0.147013 S\n0.399604 0.246516 0.155291 S\n0.100396 0.753484 0.655291 S\n0.937724 0.749390 0.852987 S\n0.062276 0.249390 0.647013 S\n0.940511 0.511433 0.093604 S\n0.562276 0.250609 0.352987 S\n0.101258 0.580792 0.281009 S\n0.601258 0.919208 0.718991 S\n0.559489 0.488567 0.593604 S\n0.440511 0.988567 0.906396 S\n0.059489 0.011433 0.406396 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Cs",
"Sm",
"Ge",
"S"
],
"chemical_system": "Cs-Ge-S-Sm",
"density": 3.932005369797371,
"density_atomic": 0.03423491454187549,
"volume": 817.8784838428891,
"volume_molar": 17.590640550990226,
"formula_full": "Cs4 Sm4 Ge4 S16",
"formula_reduced": "CsSmGeS4",
"formula_anonymous": "ABCD4",
"energy": -150.91735522,
"energy_per_atom": -5.3899055435714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.86935522,
"band_gap": 2.5939999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009401,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.698000Z",
"spacegroup": 19
},
{
"id": "mp-735600",
"created_at": "2022-09-04T14:42:56.141827Z",
"structure_string": "Sr4 Co8 H8 Se16 O48\n1.0\n5.380261 0.000000 0.000000\n0.000000 14.053170 0.000000\n0.000000 12.904159 15.073504\nSr Co H Se O\n4 8 8 16 48\ndirect\n0.459154 0.500000 0.750000 Sr\n0.540846 0.500000 0.250000 Sr\n0.671481 0.000000 0.750000 Sr\n0.328519 0.000000 0.250000 Sr\n0.047057 0.247680 0.254855 Co\n0.952943 0.752320 0.745145 Co\n0.047057 0.752320 0.245145 Co\n0.952943 0.247680 0.754855 Co\n0.405560 0.749754 0.496583 Co\n0.594440 0.250246 0.503417 Co\n0.405560 0.250246 0.003417 Co\n0.594440 0.749754 0.996583 Co\n0.776037 0.748331 0.618034 H\n0.223963 0.251669 0.381966 H\n0.776037 0.251669 0.881966 H\n0.223963 0.748331 0.118034 H\n0.115209 0.243197 0.629328 H\n0.884791 0.756803 0.370672 H\n0.115209 0.756803 0.870672 H\n0.884791 0.243197 0.129328 H\n0.918794 0.566298 0.591894 Se\n0.081206 0.433702 0.408106 Se\n0.918794 0.433702 0.908106 Se\n0.081206 0.566298 0.091894 Se\n0.104842 0.075179 0.589728 Se\n0.895158 0.924821 0.410272 Se\n0.104842 0.924821 0.910272 Se\n0.895158 0.075179 0.089728 Se\n0.425543 0.853291 0.615356 Se\n0.574457 0.146709 0.384644 Se\n0.425543 0.146709 0.884644 Se\n0.574457 0.853291 0.115356 Se\n0.479372 0.352772 0.621512 Se\n0.520628 0.647228 0.378488 Se\n0.479372 0.647228 0.878488 Se\n0.520628 0.352772 0.121512 Se\n0.205223 0.602460 0.609207 O\n0.794777 0.397540 0.390793 O\n0.205223 0.397540 0.890793 O\n0.794777 0.602460 0.109207 O\n0.842456 0.430337 0.697896 O\n0.157544 0.569663 0.302104 O\n0.842456 0.569663 0.802104 O\n0.157544 0.430337 0.197896 O\n0.717693 0.667889 0.588655 O\n0.282307 0.332111 0.411345 O\n0.717693 0.332111 0.911345 O\n0.282307 0.667889 0.088655 O\n0.382584 0.109955 0.614404 O\n0.617416 0.890045 0.385596 O\n0.382584 0.890045 0.885596 O\n0.617416 0.109955 0.114404 O\n0.020631 0.935439 0.692469 O\n0.979369 0.064561 0.307531 O\n0.020631 0.064561 0.807531 O\n0.979369 0.935439 0.192469 O\n0.909884 0.174768 0.588964 O\n0.090116 0.825232 0.411036 O\n0.909884 0.825232 0.911036 O\n0.090116 0.174768 0.088964 O\n0.362811 0.869851 0.524635 O\n0.637189 0.130149 0.475365 O\n0.362811 0.130149 0.975365 O\n0.637189 0.869851 0.024635 O\n0.286813 0.715233 0.702673 O\n0.713187 0.284767 0.297327 O\n0.286813 0.284767 0.797327 O\n0.713187 0.715233 0.202673 O\n0.759226 0.805581 0.633017 O\n0.240774 0.194419 0.366983 O\n0.759226 0.194419 0.866983 O\n0.240774 0.805581 0.133017 O\n0.538996 0.369389 0.530867 O\n0.461004 0.630611 0.469133 O\n0.538996 0.630611 0.969133 O\n0.461004 0.369389 0.030867 O\n0.624131 0.217007 0.708123 O\n0.375869 0.782993 0.291877 O\n0.624131 0.782993 0.791877 O\n0.375869 0.217007 0.208123 O\n0.144977 0.301136 0.641535 O\n0.855023 0.698864 0.358465 O\n0.144977 0.698864 0.858465 O\n0.855023 0.301136 0.141535 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Sr",
"Co",
"H",
"Se",
"O"
],
"chemical_system": "Co-H-O-Se-Sr",
"density": 4.168950528543391,
"density_atomic": 0.07370338283202818,
"volume": 1139.7034542015265,
"volume_molar": 8.170779316499768,
"formula_full": "Sr4 Co8 H8 Se16 O48",
"formula_reduced": "SrCo2H2(SeO3)4",
"formula_anonymous": "AB2C2D4E12",
"energy": -500.27365636,
"energy_per_atom": -5.955638766190477,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -454.19365636,
"band_gap": 2.5941,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.165967,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.276000Z",
"spacegroup": 13
},
{
"id": "mp-758404",
"created_at": "2022-09-04T14:40:20.807900Z",
"structure_string": "Li14 V4 P14 O48\n1.0\n5.203553 0.000000 0.000000\n0.000000 11.736128 0.000000\n0.000000 1.797105 15.082604\nLi V P O\n14 4 14 48\ndirect\n0.260382 0.483740 0.049663 Li\n0.208119 0.116468 0.135584 Li\n0.739618 0.983740 0.049663 Li\n0.791881 0.616468 0.135584 Li\n0.841839 0.437253 0.408729 Li\n0.158161 0.937253 0.408729 Li\n0.288357 0.250000 0.500000 Li\n0.711643 0.750000 0.500000 Li\n0.841839 0.062747 0.591271 Li\n0.158161 0.562747 0.591271 Li\n0.208119 0.383532 0.864416 Li\n0.260382 0.016260 0.950337 Li\n0.791881 0.883532 0.864416 Li\n0.739618 0.516260 0.950337 Li\n0.362474 0.310867 0.278520 V\n0.637526 0.810867 0.278520 V\n0.362474 0.189133 0.721480 V\n0.637526 0.689133 0.721480 V\n0.568006 0.250000 0.000000 P\n0.431994 0.750000 0.000000 P\n0.875973 0.342133 0.140723 P\n0.124027 0.842133 0.140723 P\n0.611180 0.047579 0.278382 P\n0.388820 0.547579 0.278382 P\n0.849899 0.196520 0.391609 P\n0.150101 0.696520 0.391609 P\n0.849899 0.303480 0.608391 P\n0.150101 0.803480 0.608391 P\n0.611180 0.452421 0.721618 P\n0.388820 0.952421 0.721618 P\n0.875973 0.157867 0.859277 P\n0.124027 0.657867 0.859277 P\n0.423368 0.137494 0.014973 O\n0.576632 0.637494 0.014973 O\n0.761594 0.244471 0.081991 O\n0.893488 0.455419 0.080169 O\n0.238406 0.744471 0.081991 O\n0.106512 0.955419 0.080169 O\n0.134394 0.284863 0.167886 O\n0.716274 0.984411 0.203669 O\n0.697075 0.347661 0.217435 O\n0.865606 0.784863 0.167886 O\n0.283726 0.484411 0.203669 O\n0.408387 0.138540 0.249424 O\n0.302925 0.847661 0.217435 O\n0.591613 0.638540 0.249424 O\n0.859897 0.110436 0.314525 O\n0.140103 0.610436 0.314525 O\n0.032301 0.296779 0.359673 O\n0.479639 0.454167 0.351721 O\n0.565390 0.234912 0.396488 O\n0.967699 0.796779 0.359673 O\n0.520361 0.954167 0.351721 O\n0.434610 0.734912 0.396488 O\n0.952925 0.126829 0.474286 O\n0.047075 0.626829 0.474286 O\n0.952925 0.373171 0.525714 O\n0.047075 0.873171 0.525714 O\n0.565390 0.265088 0.603512 O\n0.479639 0.045833 0.648279 O\n0.032301 0.203221 0.640327 O\n0.434610 0.765088 0.603512 O\n0.520361 0.545833 0.648279 O\n0.967699 0.703221 0.640327 O\n0.859897 0.389564 0.685475 O\n0.140103 0.889564 0.685475 O\n0.408387 0.361460 0.750576 O\n0.697075 0.152339 0.782565 O\n0.591613 0.861460 0.750576 O\n0.716274 0.515589 0.796331 O\n0.134394 0.215137 0.832114 O\n0.302925 0.652339 0.782565 O\n0.283726 0.015589 0.796331 O\n0.865606 0.715137 0.832114 O\n0.893488 0.044581 0.919831 O\n0.761594 0.255529 0.918009 O\n0.106512 0.544581 0.919831 O\n0.238406 0.755529 0.918009 O\n0.423368 0.362506 0.985027 O\n0.576632 0.862506 0.985027 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.7087885776091642,
"density_atomic": 0.08685380284194082,
"volume": 921.0880512116024,
"volume_molar": 6.933652370937949,
"formula_full": "Li14 V4 P14 O48",
"formula_reduced": "Li7V2P7O24",
"formula_anonymous": "A2B7C7D24",
"energy": -589.38764122,
"energy_per_atom": -7.367345515249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -549.61164122,
"band_gap": 2.5942,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999166,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.803000Z",
"spacegroup": 13
},
{
"id": "mp-1219881",
"created_at": "2022-09-04T14:43:59.901687Z",
"structure_string": "Rb2 Ti1 Fe2 Mo6 O24\n1.0\n8.601725 0.000000 0.000000\n-1.388568 8.499906 0.000000\n-1.380299 -1.634100 8.362214\nRb Ti Fe Mo O\n2 1 2 6 24\ndirect\n0.814890 0.815458 0.812696 Rb\n0.185110 0.184542 0.187304 Rb\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.787031 0.320096 0.770924 Mo\n0.770513 0.787079 0.320766 Mo\n0.320397 0.770450 0.787664 Mo\n0.212969 0.679904 0.229076 Mo\n0.229487 0.212921 0.679234 Mo\n0.679603 0.229550 0.212336 Mo\n0.825882 0.444484 0.625992 O\n0.625597 0.826436 0.445809 O\n0.447622 0.623843 0.831667 O\n0.174118 0.555516 0.374008 O\n0.374403 0.173564 0.554191 O\n0.552378 0.376157 0.168333 O\n0.692525 0.119896 0.666463 O\n0.661689 0.686660 0.118645 O\n0.120256 0.665248 0.692012 O\n0.307475 0.880104 0.333537 O\n0.338311 0.313340 0.881355 O\n0.879744 0.334752 0.307988 O\n0.966792 0.307792 0.889096 O\n0.889826 0.966003 0.308018 O\n0.306610 0.891167 0.965308 O\n0.033208 0.692208 0.110904 O\n0.110174 0.033997 0.691982 O\n0.693390 0.108833 0.034692 O\n0.661650 0.422238 0.891446 O\n0.889415 0.666074 0.421277 O\n0.420951 0.888454 0.665771 O\n0.338350 0.577762 0.108554 O\n0.110585 0.333926 0.578723 O\n0.579049 0.111546 0.334229 O\n",
"nsites": 35,
"nelements": 5,
"elements": [
"Rb",
"Ti",
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Mo-O-Rb-Ti",
"density": 3.50394794088274,
"density_atomic": 0.05724625621939182,
"volume": 611.3936929930444,
"volume_molar": 10.519711082800967,
"formula_full": "Rb2 Ti1 Fe2 Mo6 O24",
"formula_reduced": "Rb2TiFe2(MoO4)6",
"formula_anonymous": "AB2C2D6E24",
"energy": -284.76789207,
"energy_per_atom": -8.136225487714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.55589207,
"band_gap": 2.5943,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.000194,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.295000Z",
"spacegroup": 2
},
{
"id": "mp-1203349",
"created_at": "2022-09-04T14:43:56.866384Z",
"structure_string": "K4 Li2 V10 H20 O38\n1.0\n-8.643080 0.000000 0.000000\n3.999324 9.441958 0.000000\n-0.561617 -4.010906 -10.161885\nK Li V H O\n4 2 10 20 38\ndirect\n0.678418 0.292067 0.989159 K\n0.321582 0.707933 0.010841 K\n0.235459 0.328665 0.579405 K\n0.764541 0.671335 0.420595 K\n0.560397 0.161397 0.635672 Li\n0.439603 0.838603 0.364328 Li\n0.813315 0.003416 0.018898 V\n0.186685 0.996584 0.981102 V\n0.875800 0.709401 0.002506 V\n0.124200 0.290599 0.997494 V\n0.973628 0.992715 0.747460 V\n0.026372 0.007285 0.252540 V\n0.670770 0.708626 0.772174 V\n0.329230 0.291374 0.227826 V\n0.030391 0.699510 0.730024 V\n0.969609 0.300490 0.269976 V\n0.891384 0.253956 0.737039 H\n0.108616 0.746044 0.262961 H\n0.877503 0.411575 0.776166 H\n0.122497 0.588425 0.223834 H\n0.424274 0.964172 0.779994 H\n0.575726 0.035828 0.220006 H\n0.604347 0.972627 0.741428 H\n0.395653 0.027373 0.258572 H\n0.735587 0.985738 0.541910 H\n0.264413 0.014262 0.458090 H\n0.763564 0.067165 0.442631 H\n0.236436 0.932835 0.557369 H\n0.597627 0.257690 0.437508 H\n0.402373 0.742310 0.562492 H\n0.665819 0.397797 0.567892 H\n0.334181 0.602203 0.432108 H\n0.361545 0.247289 0.820212 H\n0.638455 0.752711 0.179788 H\n0.501785 0.408736 0.828787 H\n0.498215 0.591264 0.171213 H\n0.112287 0.589168 0.629870 O\n0.887713 0.410832 0.370130 O\n0.003997 0.099877 0.658535 O\n0.996003 0.900123 0.341465 O\n0.839978 0.608333 0.096368 O\n0.160022 0.391667 0.903632 O\n0.817944 0.883002 0.122449 O\n0.182056 0.116998 0.877551 O\n0.477828 0.606216 0.701340 O\n0.522172 0.393784 0.298660 O\n0.933437 0.875618 0.893581 O\n0.066563 0.124382 0.106419 O\n0.799534 0.610824 0.670426 O\n0.200466 0.389176 0.329574 O\n0.897673 0.122665 0.911792 O\n0.102327 0.877335 0.088208 O\n0.626447 0.873621 0.924076 O\n0.373553 0.126379 0.075924 O\n0.235810 0.861666 0.852767 O\n0.764190 0.138334 0.147233 O\n0.981587 0.621733 0.866569 O\n0.018413 0.378267 0.133431 O\n0.750322 0.861901 0.696138 O\n0.249678 0.138099 0.303862 O\n0.672287 0.627878 0.902682 O\n0.327713 0.372122 0.097318 O\n0.059548 0.852433 0.658081 O\n0.940452 0.147567 0.341919 O\n0.810327 0.300719 0.743916 O\n0.189673 0.699281 0.256084 O\n0.526704 0.023663 0.748987 O\n0.473296 0.976337 0.251013 O\n0.674889 0.010546 0.486717 O\n0.325111 0.989454 0.513283 O\n0.575302 0.295485 0.528804 O\n0.424698 0.704515 0.471196 O\n0.459399 0.298639 0.779664 O\n0.540601 0.701361 0.220336 O\n",
"nsites": 74,
"nelements": 5,
"elements": [
"K",
"Li",
"V",
"H",
"O"
],
"chemical_system": "H-K-Li-O-V",
"density": 2.6187513128731212,
"density_atomic": 0.08923327793849782,
"volume": 829.2870295653933,
"volume_molar": 6.748761111466324,
"formula_full": "K4 Li2 V10 H20 O38",
"formula_reduced": "K2LiV5H10O19",
"formula_anonymous": "AB2C5D10E19",
"energy": -497.25293746,
"energy_per_atom": -6.71963429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -454.14693746,
"band_gap": 2.5943,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.86e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.454000Z",
"spacegroup": 2
},
{
"id": "mp-18387",
"created_at": "2022-09-04T14:46:02.617115Z",
"structure_string": "K4 Cr4 P8 O28\n1.0\n10.088054 0.000000 0.000000\n0.000000 7.475411 0.000000\n0.000000 2.430295 7.953487\nK Cr P O\n4 4 8 28\ndirect\n0.677754 0.322658 0.557200 K\n0.177754 0.677342 0.942800 K\n0.322246 0.677342 0.442800 K\n0.822246 0.322658 0.057200 K\n0.898906 0.736706 0.239250 Cr\n0.398906 0.263294 0.260750 Cr\n0.101094 0.263294 0.760750 Cr\n0.601094 0.736706 0.739250 Cr\n0.635109 0.938551 0.307779 P\n0.135109 0.061449 0.192221 P\n0.364891 0.061449 0.692221 P\n0.864891 0.938551 0.807779 P\n0.597654 0.630366 0.169584 P\n0.097654 0.369634 0.330416 P\n0.402346 0.369634 0.830416 P\n0.902346 0.630366 0.669584 P\n0.593219 0.641065 0.986482 O\n0.093219 0.358935 0.513518 O\n0.406781 0.358935 0.013518 O\n0.906781 0.641065 0.486482 O\n0.763933 0.580143 0.748524 O\n0.263933 0.419857 0.751476 O\n0.236067 0.419857 0.251476 O\n0.736067 0.580143 0.248524 O\n0.502980 0.505941 0.721079 O\n0.002980 0.494059 0.778921 O\n0.497020 0.494059 0.278921 O\n0.997020 0.505941 0.221079 O\n0.557801 0.834826 0.186568 O\n0.057801 0.165174 0.313432 O\n0.442199 0.165174 0.813432 O\n0.942199 0.834826 0.686568 O\n0.717661 0.951508 0.755461 O\n0.217661 0.048492 0.744539 O\n0.282339 0.048492 0.244539 O\n0.782339 0.951508 0.255461 O\n0.922140 0.136341 0.762508 O\n0.422140 0.863659 0.737492 O\n0.077860 0.863659 0.237492 O\n0.577860 0.136341 0.262508 O\n0.894937 0.818966 0.986026 O\n0.394937 0.181034 0.513974 O\n0.105063 0.181034 0.013974 O\n0.605063 0.818966 0.486026 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"K",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-K-O-P",
"density": 2.935058305937169,
"density_atomic": 0.0733588690551685,
"volume": 599.791144093435,
"volume_molar": 8.209151582572973,
"formula_full": "K4 Cr4 P8 O28",
"formula_reduced": "KCrP2O7",
"formula_anonymous": "ABC2D7",
"energy": -343.12860746,
"energy_per_atom": -7.798377442272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.89660746,
"band_gap": 2.5944,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0043563,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.346000Z",
"spacegroup": 14
},
{
"id": "mp-30129",
"created_at": "2022-09-04T14:42:50.386580Z",
"structure_string": "Li16 Ta4 N12\n1.0\n-2.467401 4.882388 7.107874\n2.467401 -4.882388 7.107874\n2.467401 4.882388 -7.107873\nLi Ta N\n16 4 12\ndirect\n0.879045 0.938490 0.987968 Li\n0.620955 0.608924 0.059445 Li\n0.049478 0.561510 0.440555 Li\n0.450521 0.891076 0.512032 Li\n0.120955 0.061510 0.012032 Li\n0.379045 0.391076 0.940555 Li\n0.950522 0.438490 0.559445 Li\n0.549478 0.108924 0.487969 Li\n0.475700 0.225700 0.250000 Li\n0.024300 0.274300 0.750000 Li\n0.524300 0.774300 0.750000 Li\n0.975700 0.725700 0.250000 Li\n0.250000 0.654678 0.404678 Li\n0.750000 0.845322 0.095322 Li\n0.750000 0.345322 0.595322 Li\n0.250000 0.154678 0.904678 Li\n0.669333 0.419333 0.250000 Ta\n0.830667 0.080667 0.750000 Ta\n0.330667 0.580667 0.750000 Ta\n0.169333 0.919333 0.250000 Ta\n0.865463 0.750000 0.615463 N\n0.634537 0.250000 0.884537 N\n0.134537 0.250000 0.384537 N\n0.365463 0.750000 0.115463 N\n0.461075 0.517450 0.305597 N\n0.038925 0.344522 0.056375 N\n0.788147 0.982550 0.443625 N\n0.711853 0.155478 0.194403 N\n0.538925 0.482550 0.694403 N\n0.961075 0.655478 0.943625 N\n0.211853 0.017450 0.556375 N\n0.288147 0.844522 0.805597 N\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Ta",
"N"
],
"chemical_system": "Li-N-Ta",
"density": 4.862359677416221,
"density_atomic": 0.09342825566413299,
"volume": 342.50880285122105,
"volume_molar": 6.44573819471607,
"formula_full": "Li16 Ta4 N12",
"formula_reduced": "Li4TaN3",
"formula_anonymous": "AB3C4",
"energy": -211.43488814,
"energy_per_atom": -6.607340254375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.10288814,
"band_gap": 2.5944000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.112000Z",
"spacegroup": 73
},
{
"id": "mp-733521",
"created_at": "2022-09-04T14:44:17.297004Z",
"structure_string": "Fe4 H32 Cl8 O16\n1.0\n-0.000971 7.481733 0.000566\n-0.008739 0.000583 8.513755\n10.978545 -0.001708 -4.247266\nFe H Cl O\n4 32 8 16\ndirect\n0.499751 0.500233 0.500017 Fe\n0.000519 0.999711 0.999675 Fe\n0.499966 0.499971 0.000013 Fe\n0.999672 0.999951 0.500180 Fe\n0.425484 0.847443 0.053365 H\n0.425574 0.847615 0.553502 H\n0.925356 0.652583 0.446662 H\n0.925595 0.652448 0.946545 H\n0.574392 0.152623 0.446589 H\n0.574519 0.152440 0.946838 H\n0.074432 0.347395 0.053437 H\n0.074478 0.347535 0.553425 H\n0.574218 0.796955 0.451428 H\n0.574404 0.796840 0.951507 H\n0.074261 0.703120 0.048632 H\n0.074294 0.703130 0.548580 H\n0.425579 0.202890 0.048645 H\n0.425797 0.203256 0.548632 H\n0.925570 0.296939 0.451546 H\n0.925790 0.296810 0.951382 H\n0.702945 0.688695 0.195674 H\n0.702983 0.688996 0.695878 H\n0.202839 0.811126 0.304247 H\n0.203126 0.810394 0.803823 H\n0.297008 0.311069 0.304232 H\n0.296958 0.311232 0.804350 H\n0.797556 0.189478 0.195670 H\n0.796973 0.188982 0.695840 H\n0.708997 0.504736 0.194937 H\n0.708857 0.504808 0.694690 H\n0.208779 0.995249 0.305357 H\n0.209260 0.994807 0.805269 H\n0.290971 0.495260 0.305307 H\n0.291033 0.495301 0.805231 H\n0.791229 0.005244 0.194223 H\n0.791032 0.004828 0.694773 H\n0.235878 0.574520 0.152279 Cl\n0.235841 0.574413 0.652113 Cl\n0.735832 0.925585 0.347768 Cl\n0.736083 0.925477 0.847812 Cl\n0.764059 0.425648 0.347994 Cl\n0.764090 0.425508 0.847871 Cl\n0.264215 0.074417 0.152138 Cl\n0.264115 0.074557 0.652326 Cl\n0.500194 0.752711 0.002291 O\n0.500138 0.752857 0.502346 O\n0.000158 0.747243 0.497691 O\n0.000179 0.747204 0.997694 O\n0.499819 0.247371 0.497722 O\n0.499395 0.246985 0.997601 O\n0.999894 0.252656 0.002282 O\n0.999841 0.252768 0.502344 O\n0.691922 0.569580 0.141067 O\n0.691649 0.570008 0.641078 O\n0.191668 0.930153 0.359041 O\n0.191955 0.929329 0.858676 O\n0.308104 0.430097 0.358955 O\n0.308012 0.430295 0.859016 O\n0.808635 0.070587 0.140722 O\n0.808127 0.069939 0.641074 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Fe",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-H-O",
"density": 1.8891059209008427,
"density_atomic": 0.08583326134854678,
"volume": 699.0297124602483,
"volume_molar": 7.016092206429903,
"formula_full": "Fe4 H32 Cl8 O16",
"formula_reduced": "FeH8(ClO2)2",
"formula_anonymous": "AB2C4D8",
"energy": -313.89901938,
"energy_per_atom": -5.231650323,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.97101938,
"band_gap": 2.5945,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000333,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.630000Z",
"spacegroup": 14
},
{
"id": "mp-1273818",
"created_at": "2022-09-04T14:41:51.837105Z",
"structure_string": "K4 Li4 Ni4 O8\n1.0\n5.977314 -0.137690 0.418375\n1.334972 -2.093171 7.508096\n-1.889532 -6.187752 -0.005586\nK Li Ni O\n4 4 4 8\ndirect\n0.657294 0.635309 0.754845 K\n0.657054 0.635153 0.255116 K\n0.342999 0.364899 0.244891 K\n0.342728 0.364747 0.745119 K\n0.347858 0.962760 0.846264 Li\n0.348039 0.962650 0.346177 Li\n0.651983 0.037343 0.153825 Li\n0.652171 0.037250 0.653749 Li\n0.944564 0.207098 0.935160 Ni\n0.055463 0.793108 0.564776 Ni\n0.945345 0.207376 0.435111 Ni\n0.054586 0.792660 0.064858 Ni\n0.277173 0.111511 0.041677 O\n0.277702 0.111077 0.541709 O\n0.722269 0.888919 0.958281 O\n0.722837 0.888412 0.458355 O\n0.235376 0.726808 0.876317 O\n0.235722 0.726545 0.376415 O\n0.764240 0.273312 0.123617 O\n0.764597 0.273063 0.623737 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"K",
"Li",
"Ni",
"O"
],
"chemical_system": "K-Li-Ni-O",
"density": 3.3072425673255044,
"density_atomic": 0.07283135296102489,
"volume": 274.60700902676956,
"volume_molar": 8.268610310208985,
"formula_full": "K4 Li4 Ni4 O8",
"formula_reduced": "KLiNiO2",
"formula_anonymous": "ABCD2",
"energy": -102.60293957,
"energy_per_atom": -5.1301469785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.94293957,
"band_gap": 2.5945,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.528000Z",
"spacegroup": 12
},
{
"id": "mp-19453",
"created_at": "2022-09-04T14:42:50.237996Z",
"structure_string": "Te8 Mo4 O28\n1.0\n9.194091 0.000000 0.000000\n0.000000 4.389221 0.000000\n0.000000 1.795808 15.956263\nTe Mo O\n8 4 28\ndirect\n0.028077 0.165898 0.220649 Te\n0.528077 0.834102 0.279351 Te\n0.971923 0.834102 0.779351 Te\n0.471923 0.165898 0.720649 Te\n0.288166 0.291498 0.387565 Te\n0.788166 0.708502 0.112435 Te\n0.711834 0.708502 0.612435 Te\n0.211834 0.291498 0.887565 Te\n0.368867 0.881378 0.068577 Mo\n0.868867 0.118622 0.431423 Mo\n0.631133 0.118622 0.931423 Mo\n0.131133 0.881378 0.568577 Mo\n0.159120 0.409018 0.298062 O\n0.659120 0.590982 0.201938 O\n0.840880 0.590982 0.701938 O\n0.340880 0.409018 0.798062 O\n0.467378 0.417377 0.312260 O\n0.967378 0.582623 0.187740 O\n0.532622 0.582623 0.687740 O\n0.032622 0.417377 0.812260 O\n0.347575 0.894396 0.358565 O\n0.847575 0.105604 0.141435 O\n0.652425 0.105604 0.641435 O\n0.152425 0.894396 0.858565 O\n0.316112 0.976740 0.562519 O\n0.816112 0.023260 0.937481 O\n0.683888 0.023260 0.437481 O\n0.183888 0.976740 0.062519 O\n0.125499 0.485005 0.568573 O\n0.625499 0.514995 0.931427 O\n0.874501 0.514995 0.431427 O\n0.374501 0.485005 0.068573 O\n0.399408 0.030689 0.948626 O\n0.899408 0.969311 0.551374 O\n0.600592 0.969311 0.051374 O\n0.100592 0.030689 0.448626 O\n0.101095 0.937060 0.686257 O\n0.601095 0.062940 0.813743 O\n0.898905 0.062940 0.313743 O\n0.398905 0.937060 0.186257 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Te",
"Mo",
"O"
],
"chemical_system": "Mo-O-Te",
"density": 4.777382445079067,
"density_atomic": 0.06212015905175422,
"volume": 643.9133545468673,
"volume_molar": 9.694342145812552,
"formula_full": "Te8 Mo4 O28",
"formula_reduced": "Te2MoO7",
"formula_anonymous": "AB2C7",
"energy": -273.7822827,
"energy_per_atom": -6.8445570675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.7382827,
"band_gap": 2.5946,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007551,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.096000Z",
"spacegroup": 14
},
{
"id": "mp-1227492",
"created_at": "2022-09-04T14:41:36.558153Z",
"structure_string": "Bi1 Pb2 F7\n1.0\n-2.029803 2.029803 9.289987\n2.029803 -2.029803 9.289987\n2.029803 2.029803 -9.289987\nBi Pb F\n1 2 7\ndirect\n0.500000 0.500000 0.000000 Bi\n0.834166 0.834166 0.000000 Pb\n0.165834 0.165834 0.000000 Pb\n0.250000 0.750000 0.500000 F\n0.584129 0.084129 0.500000 F\n0.915871 0.415871 0.500000 F\n0.084129 0.584129 0.500000 F\n0.415871 0.915871 0.500000 F\n0.750000 0.250000 0.500000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Bi",
"Pb",
"F"
],
"chemical_system": "Bi-F-Pb",
"density": 8.203516734004715,
"density_atomic": 0.06531563032074056,
"volume": 153.10270988573103,
"volume_molar": 9.220060696693158,
"formula_full": "Bi1 Pb2 F7",
"formula_reduced": "BiPb2F7",
"formula_anonymous": "AB2C7",
"energy": -50.3902203,
"energy_per_atom": -5.03902203,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.1562203,
"band_gap": 2.5946,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.951000Z",
"spacegroup": 139
},
{
"id": "mp-1254519",
"created_at": "2022-09-04T14:44:11.530661Z",
"structure_string": "Ca5 Al11 Tl1 Si13 O48\n1.0\n12.615546 -0.029890 0.059374\n-0.028540 12.329466 -0.055643\n0.059874 -0.055719 12.164107\nCa Al Tl Si O\n5 11 1 13 48\ndirect\n0.784772 0.190642 0.198165 Ca\n0.775083 0.186069 0.813002 Ca\n0.779728 0.810192 0.182500 Ca\n0.819930 0.773532 0.800872 Ca\n0.204996 0.000174 0.005919 Ca\n0.613467 0.184708 0.007824 Al\n0.615932 0.005410 0.184144 Al\n0.622455 0.814031 0.980864 Al\n0.617544 0.993037 0.804107 Al\n0.834334 0.995571 0.359596 Al\n0.833040 0.358257 0.998602 Al\n0.824778 0.624067 0.014857 Al\n0.819456 0.012243 0.631304 Al\n0.004007 0.628352 0.189396 Al\n0.009397 0.624491 0.815798 Al\n0.994540 0.825825 0.635843 Al\n0.496623 0.749038 0.748148 Tl\n0.178885 0.998412 0.370453 Si\n0.180423 0.369895 0.999826 Si\n0.182818 0.622398 0.993074 Si\n0.177493 0.995430 0.625966 Si\n0.364329 0.186622 0.997714 Si\n0.358963 0.811225 0.993187 Si\n0.365913 0.996989 0.186847 Si\n0.356723 0.996193 0.809726 Si\n0.008489 0.184138 0.368655 Si\n0.005763 0.185303 0.628237 Si\n0.006764 0.363661 0.185081 Si\n0.008640 0.363928 0.811822 Si\n0.005708 0.817013 0.364162 Si\n0.992373 0.214265 0.498063 O\n0.996000 0.488765 0.211447 O\n0.028896 0.294733 0.698229 O\n0.025318 0.700423 0.310531 O\n0.990173 0.818425 0.494271 O\n0.972329 0.707076 0.707257 O\n0.116273 0.112355 0.352065 O\n0.108334 0.106172 0.642074 O\n0.111543 0.335621 0.108176 O\n0.106978 0.655061 0.094178 O\n0.113156 0.342915 0.889693 O\n0.136100 0.643130 0.872721 O\n0.115408 0.891314 0.669486 O\n0.108087 0.897145 0.329660 O\n0.224643 0.494067 0.004145 O\n0.219594 0.989123 0.497074 O\n0.278788 0.282157 0.998891 O\n0.284548 0.009161 0.703266 O\n0.291926 0.701826 0.001267 O\n0.280667 0.002229 0.285315 O\n0.334163 0.101844 0.103432 O\n0.326404 0.099186 0.895937 O\n0.327396 0.895168 0.099441 O\n0.310549 0.892826 0.890967 O\n0.483458 0.986225 0.227309 O\n0.482234 0.228490 0.989085 O\n0.478237 0.976954 0.778563 O\n0.482126 0.788840 0.970722 O\n0.624957 0.140503 0.142663 O\n0.639943 0.088894 0.905938 O\n0.644865 0.900802 0.091171 O\n0.650525 0.857025 0.841868 O\n0.702872 0.044440 0.705018 O\n0.728510 0.263593 0.991934 O\n0.715274 0.714211 0.001917 O\n0.730006 0.999405 0.265152 O\n0.795051 0.488834 0.006320 O\n0.801858 0.003445 0.493578 O\n0.895925 0.131481 0.675345 O\n0.879131 0.671310 0.140700 O\n0.909560 0.667925 0.909192 O\n0.884253 0.901766 0.690439 O\n0.905864 0.117721 0.318647 O\n0.901691 0.311648 0.120818 O\n0.904106 0.311456 0.876758 O\n0.900848 0.877543 0.307914 O\n0.018908 0.294814 0.299000 O\n0.991959 0.487643 0.783472 O\n",
"nsites": 78,
"nelements": 5,
"elements": [
"Ca",
"Al",
"Tl",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si-Tl",
"density": 1.6102519768285872,
"density_atomic": 0.041227350801603994,
"volume": 1891.947905538605,
"volume_molar": 14.6071494842829,
"formula_full": "Ca5 Al11 Tl1 Si13 O48",
"formula_reduced": "Ca5Al11TlSi13O48",
"formula_anonymous": "AB5C11D13E48",
"energy": -612.46093868,
"energy_per_atom": -7.8520633164102565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -579.48493868,
"band_gap": 2.5947,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.777000Z",
"spacegroup": 1
}
]
}