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=-formation_energy_per_atom&page=10172",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=10170",
"results": [
{
"id": "mp-22700",
"created_at": "2022-09-04T14:41:01.804743Z",
"structure_string": "V3 Se4\n1.0\n1.702433 6.681736 0.000000\n-1.702433 6.681736 0.000000\n0.000000 2.706975 5.562788\nV Se\n3 4\ndirect\n0.744760 0.744760 0.323173 V\n0.255240 0.255240 0.676827 V\n0.000000 0.000000 0.000000 V\n0.358765 0.358765 0.979851 Se\n0.641235 0.641235 0.020149 Se\n0.892789 0.892789 0.452422 Se\n0.107211 0.107211 0.547578 Se\n",
"nsites": 7,
"nelements": 2,
"elements": [
"V",
"Se"
],
"chemical_system": "Se-V",
"density": 6.149351375277473,
"density_atomic": 0.055311596470807294,
"volume": 126.5557396032585,
"volume_molar": 10.887663969667562,
"formula_full": "V3 Se4",
"formula_reduced": "V3Se4",
"formula_anonymous": "A3B4",
"energy": -48.21626601,
"energy_per_atom": -6.888038001428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.32826601,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9497014,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.836000Z",
"spacegroup": 12
},
{
"id": "mp-1192274",
"created_at": "2022-09-04T14:41:01.811420Z",
"structure_string": "Sc4 B8 Os10\n1.0\n8.573017 0.000000 0.000000\n0.000000 3.032588 0.000000\n-0.002122 0.000000 10.182488\nSc B Os\n4 8 10\ndirect\n0.156125 0.500000 0.681195 Sc\n0.843875 0.500000 0.318805 Sc\n0.656292 0.500000 0.819091 Sc\n0.343708 0.500000 0.180909 Sc\n0.352721 0.500000 0.898014 B\n0.647279 0.500000 0.101986 B\n0.463062 0.500000 0.590030 B\n0.536938 0.500000 0.409970 B\n0.852474 0.500000 0.601915 B\n0.147526 0.500000 0.398085 B\n0.962319 0.500000 0.910352 B\n0.037681 0.500000 0.089648 B\n0.158746 0.000000 0.951949 Os\n0.841254 0.000000 0.048051 Os\n0.658517 0.000000 0.547774 Os\n0.341483 0.000000 0.452226 Os\n0.404381 0.000000 0.738202 Os\n0.595619 0.000000 0.261798 Os\n0.904332 0.000000 0.761823 Os\n0.095668 0.000000 0.238177 Os\n0.500000 0.000000 0.000000 Os\n0.000000 0.000000 0.500000 Os\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sc",
"B",
"Os"
],
"chemical_system": "B-Os-Sc",
"density": 13.602849076361538,
"density_atomic": 0.08310395194696826,
"volume": 264.72868599605255,
"volume_molar": 7.246515501263951,
"formula_full": "Sc4 B8 Os10",
"formula_reduced": "Sc2B4Os5",
"formula_anonymous": "A2B4C5",
"energy": -201.28944783,
"energy_per_atom": -9.149520355909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.28944783,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0206183,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.050000Z",
"spacegroup": 55
},
{
"id": "mp-1201270",
"created_at": "2022-09-04T14:42:03.103758Z",
"structure_string": "K18 Er18 F72\n1.0\n7.078371 -12.260099 0.000000\n7.078371 12.260099 0.000000\n0.000000 0.000000 10.282073\nK Er F\n18 18 72\ndirect\n0.053904 0.605114 0.985706 K\n0.551210 0.946096 0.652372 K\n0.394886 0.448790 0.319039 K\n0.553401 0.619785 0.014695 K\n0.066383 0.446599 0.681362 K\n0.380215 0.933617 0.348029 K\n0.728155 0.957246 0.981590 K\n0.229091 0.271845 0.648257 K\n0.042754 0.770909 0.314923 K\n0.211175 0.934255 0.011875 K\n0.723080 0.788825 0.678542 K\n0.065745 0.276920 0.345209 K\n0.895727 0.280506 0.011234 K\n0.384779 0.104273 0.677901 K\n0.719494 0.615221 0.344568 K\n0.398723 0.276199 0.980862 K\n0.877476 0.601277 0.647529 K\n0.723801 0.122524 0.314195 K\n0.222689 0.425695 0.996354 Er\n0.203007 0.777311 0.663021 Er\n0.574305 0.796993 0.329688 Er\n0.064548 0.116310 0.985970 Er\n0.051763 0.935452 0.652637 Er\n0.883690 0.948237 0.319303 Er\n0.539208 0.093239 0.003672 Er\n0.554031 0.460792 0.670339 Er\n0.906761 0.445969 0.337006 Er\n0.392221 0.783607 0.991904 Er\n0.391386 0.607779 0.658571 Er\n0.216393 0.608614 0.325238 Er\n0.878164 0.758627 0.990731 Er\n0.880464 0.121836 0.657398 Er\n0.241373 0.119536 0.324065 Er\n0.720842 0.449562 0.009885 Er\n0.728720 0.279158 0.676552 Er\n0.550438 0.271280 0.343218 Er\n0.269897 0.471622 0.780666 F\n0.201725 0.730103 0.447333 F\n0.528378 0.798275 0.113999 F\n0.210945 0.475944 0.204771 F\n0.264999 0.789055 0.871437 F\n0.524056 0.735001 0.538104 F\n0.928819 0.051494 0.134924 F\n0.122675 0.071181 0.801591 F\n0.948506 0.877325 0.468258 F\n0.062703 0.058927 0.321575 F\n0.996225 0.937297 0.988242 F\n0.941073 0.003775 0.654909 F\n0.536865 0.134443 0.220321 F\n0.597578 0.463135 0.886988 F\n0.865557 0.402422 0.553655 F\n0.602564 0.146907 0.796642 F\n0.544343 0.397436 0.463309 F\n0.853093 0.455657 0.129976 F\n0.393928 0.725205 0.329487 F\n0.331276 0.606072 0.996154 F\n0.274795 0.668724 0.662821 F\n0.257999 0.713978 0.143297 F\n0.455979 0.742001 0.809963 F\n0.286022 0.544021 0.476630 F\n0.871508 0.813741 0.198410 F\n0.942233 0.128492 0.865076 F\n0.186259 0.057767 0.531743 F\n0.925098 0.800764 0.774642 F\n0.875666 0.074902 0.441309 F\n0.199236 0.124334 0.107975 F\n0.622237 0.409153 0.196988 F\n0.786917 0.377763 0.863654 F\n0.590847 0.213083 0.530321 F\n0.728157 0.328617 0.340170 F\n0.600460 0.271843 0.006837 F\n0.671383 0.399540 0.673503 F\n0.063872 0.629449 0.730569 F\n0.565577 0.936128 0.397236 F\n0.370551 0.434423 0.063903 F\n0.056666 0.581469 0.240453 F\n0.524804 0.943334 0.907120 F\n0.418531 0.475196 0.573787 F\n0.557121 0.642674 0.272241 F\n0.085553 0.442879 0.938908 F\n0.357326 0.914447 0.605574 F\n0.408584 0.933529 0.095697 F\n0.524945 0.591416 0.762364 F\n0.066471 0.475055 0.429030 F\n0.726664 0.928544 0.233658 F\n0.201880 0.273336 0.900325 F\n0.071456 0.798120 0.566992 F\n0.737373 0.977718 0.726989 F\n0.240345 0.262627 0.393656 F\n0.022282 0.759655 0.060322 F\n0.089009 0.269036 0.089760 F\n0.180027 0.910991 0.756427 F\n0.730964 0.819973 0.423093 F\n0.216815 0.962492 0.269505 F\n0.745678 0.783185 0.936171 F\n0.037508 0.254322 0.602838 F\n0.907764 0.304752 0.266063 F\n0.396988 0.092236 0.932729 F\n0.695248 0.603012 0.599396 F\n0.745031 0.609789 0.091151 F\n0.864758 0.254969 0.757818 F\n0.390211 0.135242 0.424485 F\n0.401433 0.251065 0.234913 F\n0.849632 0.598567 0.901580 F\n0.748935 0.150368 0.568246 F\n0.420245 0.301941 0.723890 F\n0.881695 0.579755 0.390556 F\n0.698059 0.118305 0.057223 F\n",
"nsites": 108,
"nelements": 3,
"elements": [
"K",
"Er",
"F"
],
"chemical_system": "Er-F-K",
"density": 4.729038190736576,
"density_atomic": 0.060518168766918394,
"volume": 1784.5880369572094,
"volume_molar": 9.950963293674441,
"formula_full": "K18 Er18 F72",
"formula_reduced": "KErF4",
"formula_anonymous": "ABC4",
"energy": -675.80176159,
"energy_per_atom": -6.257423718425925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -642.53776159,
"band_gap": 6.7859,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.62e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.228000Z",
"spacegroup": 144
},
{
"id": "mp-30429",
"created_at": "2022-09-04T14:41:01.777708Z",
"structure_string": "Ba32 Ga28\n1.0\n13.086465 0.000000 0.000000\n0.000000 13.086465 0.000000\n0.000000 0.000000 13.086465\nBa Ga\n32 28\ndirect\n0.813226 0.813226 0.813226 Ba\n0.686774 0.186774 0.313226 Ba\n0.313226 0.686774 0.186774 Ba\n0.186774 0.313226 0.686774 Ba\n0.187615 0.187615 0.187615 Ba\n0.312385 0.812385 0.687615 Ba\n0.687615 0.312385 0.812385 Ba\n0.812385 0.687615 0.312385 Ba\n0.797980 0.557237 0.001022 Ba\n0.001022 0.797980 0.557237 Ba\n0.557237 0.001022 0.797980 Ba\n0.942763 0.998978 0.297980 Ba\n0.501022 0.702020 0.442763 Ba\n0.442763 0.501022 0.702020 Ba\n0.498978 0.202020 0.057237 Ba\n0.998978 0.297980 0.942763 Ba\n0.057237 0.498978 0.202020 Ba\n0.297980 0.942763 0.998978 Ba\n0.202020 0.057237 0.498978 Ba\n0.702020 0.442763 0.501022 Ba\n0.519615 0.703077 0.938486 Ba\n0.938486 0.519615 0.703077 Ba\n0.703077 0.938486 0.519615 Ba\n0.796923 0.061514 0.019615 Ba\n0.438486 0.980385 0.296923 Ba\n0.296923 0.438486 0.980385 Ba\n0.561514 0.480385 0.203077 Ba\n0.061514 0.019615 0.796923 Ba\n0.203077 0.561514 0.480385 Ba\n0.019615 0.796923 0.061514 Ba\n0.480385 0.203077 0.561514 Ba\n0.980385 0.296923 0.438486 Ba\n0.432024 0.432024 0.432024 Ga\n0.067976 0.567976 0.932024 Ga\n0.932024 0.067976 0.567976 Ga\n0.567976 0.932024 0.067976 Ga\n0.760094 0.193710 0.575599 Ga\n0.575599 0.760094 0.193710 Ga\n0.193710 0.575599 0.760094 Ga\n0.306290 0.424401 0.260094 Ga\n0.075599 0.739906 0.806290 Ga\n0.806290 0.075599 0.739906 Ga\n0.924401 0.239906 0.693710 Ga\n0.424401 0.260094 0.306290 Ga\n0.693710 0.924401 0.239906 Ga\n0.260094 0.306290 0.424401 Ga\n0.239906 0.693710 0.924401 Ga\n0.739906 0.806290 0.075599 Ga\n0.746573 0.687406 0.582307 Ga\n0.582307 0.746573 0.687406 Ga\n0.687406 0.582307 0.746573 Ga\n0.812594 0.417693 0.246573 Ga\n0.082307 0.753427 0.312594 Ga\n0.312594 0.082307 0.753427 Ga\n0.917693 0.253427 0.187406 Ga\n0.417693 0.246573 0.812594 Ga\n0.187406 0.917693 0.253427 Ga\n0.246573 0.812594 0.417693 Ga\n0.253427 0.187406 0.917693 Ga\n0.753427 0.312594 0.082307 Ga\n",
"nsites": 60,
"nelements": 2,
"elements": [
"Ba",
"Ga"
],
"chemical_system": "Ba-Ga",
"density": 4.702519133153712,
"density_atomic": 0.026772208984151807,
"volume": 2241.1299730820815,
"volume_molar": 22.494000265592174,
"formula_full": "Ba32 Ga28",
"formula_reduced": "Ba8Ga7",
"formula_anonymous": "A7B8",
"energy": -168.46229939,
"energy_per_atom": -2.8077049898333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.46229939,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0114941,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.195000Z",
"spacegroup": 198
},
{
"id": "mp-1203408",
"created_at": "2022-09-04T14:41:01.779752Z",
"structure_string": "K4 Yb8 Cd8 Sb12\n1.0\n4.845953 0.000000 0.000000\n0.000000 12.417507 0.000000\n0.000000 0.000000 15.990379\nK Yb Cd Sb\n4 8 8 12\ndirect\n0.250000 0.409822 0.462747 K\n0.250000 0.909822 0.037253 K\n0.750000 0.590178 0.537253 K\n0.750000 0.090178 0.962747 K\n0.250000 0.100218 0.579131 Yb\n0.250000 0.600218 0.920869 Yb\n0.750000 0.899782 0.420869 Yb\n0.750000 0.399782 0.079131 Yb\n0.250000 0.354640 0.725705 Yb\n0.250000 0.854640 0.774295 Yb\n0.750000 0.645360 0.274295 Yb\n0.750000 0.145360 0.225705 Yb\n0.250000 0.300623 0.928909 Cd\n0.250000 0.800623 0.571091 Cd\n0.750000 0.699377 0.071091 Cd\n0.750000 0.199377 0.428909 Cd\n0.250000 0.378333 0.222222 Cd\n0.250000 0.878333 0.277778 Cd\n0.750000 0.621667 0.777778 Cd\n0.750000 0.121667 0.722222 Cd\n0.250000 0.081960 0.376612 Sb\n0.250000 0.581960 0.123388 Sb\n0.750000 0.918040 0.623388 Sb\n0.750000 0.418040 0.876612 Sb\n0.250000 0.108991 0.812892 Sb\n0.250000 0.608991 0.687108 Sb\n0.750000 0.891009 0.187108 Sb\n0.750000 0.391009 0.312892 Sb\n0.250000 0.711076 0.404109 Sb\n0.250000 0.211076 0.095891 Sb\n0.750000 0.288924 0.595891 Sb\n0.750000 0.788924 0.904109 Sb\n",
"nsites": 32,
"nelements": 4,
"elements": [
"K",
"Yb",
"Cd",
"Sb"
],
"chemical_system": "Cd-K-Sb-Yb",
"density": 6.732342034644305,
"density_atomic": 0.03325658183896764,
"volume": 962.2155444281027,
"volume_molar": 18.108117031268964,
"formula_full": "K4 Yb8 Cd8 Sb12",
"formula_reduced": "KYb2Cd2Sb3",
"formula_anonymous": "AB2C2D3",
"energy": -96.63855305,
"energy_per_atom": -3.0199547828125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.33455305,
"band_gap": 0.0497999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005875,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.528000Z",
"spacegroup": 62
},
{
"id": "mp-697833",
"created_at": "2022-09-04T14:41:01.788609Z",
"structure_string": "Sr2 La2 Fe2 Ru2 O12\n1.0\n5.638688 0.000000 0.000000\n0.000000 5.634577 0.000000\n0.000000 5.617743 7.927011\nSr La Fe Ru O\n2 2 2 2 12\ndirect\n0.275831 0.755714 0.249455 Sr\n0.724169 0.755714 0.749455 Sr\n0.784621 0.239931 0.249736 La\n0.215379 0.239931 0.749736 La\n0.252730 0.499897 0.999849 Fe\n0.747270 0.499897 0.499849 Fe\n0.251127 0.000126 0.500060 Ru\n0.748873 0.000126 0.000060 Ru\n0.741145 0.667755 0.249505 O\n0.468219 0.237972 0.541707 O\n0.469392 0.825293 0.957638 O\n0.980131 0.189327 0.539331 O\n0.978203 0.768429 0.961861 O\n0.235033 0.315555 0.250859 O\n0.258855 0.667755 0.749505 O\n0.531781 0.237972 0.041707 O\n0.530608 0.825293 0.457638 O\n0.019869 0.189327 0.039331 O\n0.021797 0.768429 0.461861 O\n0.764967 0.315555 0.750859 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"La",
"Fe",
"Ru",
"O"
],
"chemical_system": "Fe-La-O-Ru-Sr",
"density": 6.322104623868752,
"density_atomic": 0.07941108900853111,
"volume": 251.85399482245364,
"volume_molar": 7.583501038945635,
"formula_full": "Sr2 La2 Fe2 Ru2 O12",
"formula_reduced": "SrLaFeRuO6",
"formula_anonymous": "ABCDE6",
"energy": -158.40456244,
"energy_per_atom": -7.920228122,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.64856244,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0016764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.193000Z",
"spacegroup": 7
},
{
"id": "mp-28164",
"created_at": "2022-09-04T14:41:01.792113Z",
"structure_string": "Ba8 P4 O2\n1.0\n3.628638 -8.293163 0.000000\n3.628638 8.293163 0.000000\n0.000000 0.000000 7.627432\nBa P O\n8 4 2\ndirect\n0.677587 0.322413 0.430206 Ba\n0.322413 0.677587 0.569794 Ba\n0.177587 0.822413 0.069794 Ba\n0.822413 0.177587 0.930206 Ba\n0.729823 0.770177 0.250000 Ba\n0.770177 0.729823 0.750000 Ba\n0.270177 0.229823 0.750000 Ba\n0.229823 0.270177 0.250000 Ba\n0.134361 0.865639 0.475424 P\n0.865639 0.134361 0.524576 P\n0.365639 0.634361 0.975424 P\n0.634361 0.365639 0.024576 P\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"P",
"O"
],
"chemical_system": "Ba-O-P",
"density": 4.537858886013651,
"density_atomic": 0.030496910820622572,
"volume": 459.0628894298678,
"volume_molar": 19.746723841707002,
"formula_full": "Ba8 P4 O2",
"formula_reduced": "Ba4P2O",
"formula_anonymous": "AB2C4",
"energy": -68.01888541,
"energy_per_atom": -4.858491815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.64488541,
"band_gap": 1.0411,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012284,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.264000Z",
"spacegroup": 64
},
{
"id": "mp-998929",
"created_at": "2022-09-04T14:41:01.794743Z",
"structure_string": "K6 O3\n1.0\n3.544499 -6.139253 0.000000\n3.544499 6.139253 0.000000\n0.000000 0.000000 4.364079\nK O\n6 3\ndirect\n0.266551 0.926163 0.079436 K\n0.673673 0.070484 0.572899 K\n0.396811 0.326327 0.572899 K\n0.073837 0.340388 0.079436 K\n0.929516 0.603189 0.572899 K\n0.659612 0.733449 0.079436 K\n0.000000 0.000000 0.488735 O\n0.666667 0.333333 0.074425 O\n0.333333 0.666667 0.585205 O\n",
"nsites": 9,
"nelements": 2,
"elements": [
"K",
"O"
],
"chemical_system": "K-O",
"density": 2.4706420258081736,
"density_atomic": 0.04738594224424631,
"volume": 189.9297465398147,
"volume_molar": 12.708707424154301,
"formula_full": "K6 O3",
"formula_reduced": "K2O",
"formula_anonymous": "AB2",
"energy": -32.20245357,
"energy_per_atom": -3.578050396666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.14145357,
"band_gap": 1.8534,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001731,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.362000Z",
"spacegroup": 143
},
{
"id": "mp-1041783",
"created_at": "2022-09-04T14:41:01.805990Z",
"structure_string": "Y2 Ni2 W4 O16\n1.0\n6.061506 0.000000 0.000000\n0.000000 5.092061 0.000000\n0.000000 4.614889 10.082355\nY Ni W O\n2 2 4 16\ndirect\n0.663068 0.500000 0.250000 Y\n0.336932 0.500000 0.750000 Y\n0.277280 0.000000 0.250000 Ni\n0.722720 0.000000 0.750000 Ni\n0.166599 0.736939 0.012154 W\n0.166599 0.263061 0.487846 W\n0.833401 0.263061 0.987846 W\n0.833401 0.736939 0.512154 W\n0.356172 0.232966 0.363718 O\n0.356172 0.767034 0.136282 O\n0.643828 0.767034 0.636282 O\n0.643828 0.232966 0.863718 O\n0.911477 0.660658 0.890930 O\n0.911477 0.339342 0.609070 O\n0.088523 0.339342 0.109070 O\n0.088523 0.660658 0.390930 O\n0.639432 0.714579 0.390609 O\n0.639432 0.285421 0.109391 O\n0.360568 0.285421 0.609391 O\n0.360568 0.714579 0.890609 O\n0.885888 0.159187 0.403968 O\n0.114112 0.840813 0.596032 O\n0.885888 0.840813 0.096032 O\n0.114112 0.159187 0.903968 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Y",
"Ni",
"W",
"O"
],
"chemical_system": "Ni-O-W-Y",
"density": 6.864979953452966,
"density_atomic": 0.07712143818283262,
"volume": 311.1975160927749,
"volume_molar": 7.808646858637732,
"formula_full": "Y2 Ni2 W4 O16",
"formula_reduced": "YNi(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -211.20532136,
"energy_per_atom": -8.800221723333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.37932136,
"band_gap": 0.9307,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9989312,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.486000Z",
"spacegroup": 13
},
{
"id": "mp-1192072",
"created_at": "2022-09-04T14:41:01.818738Z",
"structure_string": "Ba4 Zn4 F16\n1.0\n-4.210313 -0.030780 0.000000\n0.000000 0.000000 -5.992424\n0.078829 -14.569049 0.000000\nBa Zn F\n4 4 16\ndirect\n0.028117 0.866779 0.873142 Ba\n0.528117 0.133221 0.373142 Ba\n0.534239 0.614049 0.128281 Ba\n0.034239 0.385951 0.628281 Ba\n0.527495 0.370934 0.852955 Zn\n0.027495 0.629066 0.352955 Zn\n0.032517 0.116945 0.147198 Zn\n0.532517 0.883055 0.647198 Zn\n0.529956 0.622006 0.942663 F\n0.029956 0.377994 0.442663 F\n0.030933 0.861772 0.058701 F\n0.530933 0.138228 0.558701 F\n0.526844 0.100088 0.928389 F\n0.026844 0.899912 0.428389 F\n0.035702 0.382519 0.069130 F\n0.535702 0.617481 0.569130 F\n0.525494 0.637100 0.756582 F\n0.025494 0.362900 0.256582 F\n0.032779 0.858300 0.242302 F\n0.532779 0.141700 0.742302 F\n0.531924 0.122262 0.169377 F\n0.031924 0.877738 0.669377 F\n0.028200 0.378151 0.832081 F\n0.528200 0.621849 0.332081 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Zn",
"F"
],
"chemical_system": "Ba-F-Zn",
"density": 5.036477522716691,
"density_atomic": 0.06528989069120726,
"volume": 367.5913643891601,
"volume_molar": 9.223695577133224,
"formula_full": "Ba4 Zn4 F16",
"formula_reduced": "BaZnF4",
"formula_anonymous": "ABC4",
"energy": -124.24232329,
"energy_per_atom": -5.176763470416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.85032329,
"band_gap": 4.8083,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.212000Z",
"spacegroup": 31
},
{
"id": "mp-1222489",
"created_at": "2022-09-04T14:41:01.865181Z",
"structure_string": "Li3 Ga14\n1.0\n6.105168 -4.225555 0.000000\n6.105168 4.225555 0.000000\n3.180544 0.000000 6.709138\nLi Ga\n3 14\ndirect\n0.119614 0.579981 0.119614 Li\n0.119614 0.119614 0.579981 Li\n0.579981 0.119614 0.119614 Li\n0.493127 0.175476 0.493127 Ga\n0.493127 0.493127 0.175476 Ga\n0.175476 0.493127 0.493127 Ga\n0.512651 0.825231 0.512651 Ga\n0.512651 0.512651 0.825231 Ga\n0.825231 0.512651 0.512651 Ga\n0.075374 0.075374 0.075374 Ga\n0.920716 0.920716 0.920716 Ga\n0.702458 0.182519 0.702458 Ga\n0.702458 0.702458 0.182519 Ga\n0.182519 0.702458 0.702458 Ga\n0.293877 0.823249 0.293877 Ga\n0.293877 0.293877 0.823249 Ga\n0.823249 0.293877 0.293877 Ga\n",
"nsites": 17,
"nelements": 2,
"elements": [
"Li",
"Ga"
],
"chemical_system": "Ga-Li",
"density": 4.7823592632602505,
"density_atomic": 0.0491101004758867,
"volume": 346.16096964303875,
"volume_molar": 12.262529910638037,
"formula_full": "Li3 Ga14",
"formula_reduced": "Li3Ga14",
"formula_anonymous": "A3B14",
"energy": -50.40592987,
"energy_per_atom": -2.9650546982352943,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.40592987,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0151899,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.055000Z",
"spacegroup": 160
},
{
"id": "mp-1232234",
"created_at": "2022-09-04T14:41:21.973640Z",
"structure_string": "Pm1 Se1\n1.0\n0.000000 2.968366 2.968366\n2.968366 0.000000 2.968366\n2.968366 2.968366 0.000000\nPm Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Se\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Pm",
"Se"
],
"chemical_system": "Pm-Se",
"density": 7.109469823332,
"density_atomic": 0.03823381677073881,
"volume": 52.30971346629051,
"volume_molar": 15.75082288046345,
"formula_full": "Pm1 Se1",
"formula_reduced": "PmSe",
"formula_anonymous": "AB",
"energy": -12.3727495,
"energy_per_atom": -6.18637475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.9007495,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006645,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.014000Z",
"spacegroup": 225
}
]
}