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=1757",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=1755",
"results": [
{
"id": "mp-795937",
"created_at": "2022-09-04T14:39:07.170081Z",
"structure_string": "Li8 Mo2 O10\n1.0\n5.134602 0.000000 0.000000\n-1.022516 5.078603 0.000000\n-1.600848 -2.843423 7.099979\nLi Mo O\n8 2 10\ndirect\n0.826676 0.210190 0.297971 Li\n0.173324 0.789810 0.702029 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.412701 0.597713 0.902376 Li\n0.587299 0.402287 0.097624 Li\n0.086248 0.393927 0.609993 Li\n0.913752 0.606073 0.390007 Li\n0.327433 0.213671 0.782715 Mo\n0.672567 0.786329 0.217285 Mo\n0.884455 0.918916 0.844953 O\n0.115545 0.081084 0.155047 O\n0.379075 0.896889 0.335770 O\n0.620925 0.103111 0.664230 O\n0.048206 0.739708 0.042041 O\n0.951794 0.260292 0.957959 O\n0.720337 0.486913 0.751096 O\n0.279663 0.513087 0.248904 O\n0.478140 0.333427 0.427248 O\n0.521860 0.666573 0.572752 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Mo",
"O"
],
"chemical_system": "Li-Mo-O",
"density": 3.653962950205001,
"density_atomic": 0.10802440452213653,
"volume": 185.14334875043508,
"volume_molar": 5.5747965347644515,
"formula_full": "Li8 Mo2 O10",
"formula_reduced": "Li4MoO5",
"formula_anonymous": "AB4C5",
"energy": -64.95355925,
"energy_per_atom": -3.2476779625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.89955925000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4069219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.029000Z",
"spacegroup": 2
},
{
"id": "mp-1246902",
"created_at": "2022-09-04T14:39:07.172904Z",
"structure_string": "Cu2 Ge14 N20\n1.0\n6.996960 0.000000 0.150240\n0.000000 7.378241 0.000000\n-2.493572 0.000000 9.955820\nCu Ge N\n2 14 20\ndirect\n0.949444 0.896978 0.672889 Cu\n0.949444 0.103022 0.172889 Cu\n0.549722 0.980935 0.823515 Ge\n0.549722 0.019065 0.323515 Ge\n0.341375 0.017227 0.024154 Ge\n0.341375 0.982773 0.524154 Ge\n0.117445 0.396002 0.073164 Ge\n0.117445 0.603998 0.573164 Ge\n0.657417 0.357602 0.991624 Ge\n0.657417 0.642398 0.491624 Ge\n0.846393 0.617554 0.813822 Ge\n0.846393 0.382446 0.313822 Ge\n0.304355 0.626962 0.881822 Ge\n0.304355 0.373038 0.381822 Ge\n0.488937 0.364759 0.686309 Ge\n0.488937 0.635241 0.186309 Ge\n0.769494 0.858300 0.799418 N\n0.769494 0.141700 0.299418 N\n0.554671 0.131975 0.972509 N\n0.554671 0.868025 0.472509 N\n0.324189 0.872643 0.868709 N\n0.324189 0.127357 0.368709 N\n0.129706 0.147484 0.049307 N\n0.129706 0.852516 0.549307 N\n0.293123 0.512353 0.721711 N\n0.293123 0.487647 0.221711 N\n0.447870 0.121131 0.674333 N\n0.447870 0.878869 0.174333 N\n0.880951 0.378053 0.131690 N\n0.880951 0.621947 0.631690 N\n0.078336 0.574140 0.939941 N\n0.078336 0.425860 0.439941 N\n0.705915 0.409380 0.824122 N\n0.705915 0.590620 0.324122 N\n0.502958 0.546089 0.020260 N\n0.502958 0.453911 0.520260 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Cu",
"Ge",
"N"
],
"chemical_system": "Cu-Ge-N",
"density": 4.576644370665881,
"density_atomic": 0.06966808255753812,
"volume": 516.7359094498975,
"volume_molar": 8.64404550681638,
"formula_full": "Cu2 Ge14 N20",
"formula_reduced": "CuGe7N10",
"formula_anonymous": "AB7C10",
"energy": -240.45268591,
"energy_per_atom": -6.6792412752777786,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.23268591,
"band_gap": 0.4496000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0017029,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.966000Z",
"spacegroup": 7
},
{
"id": "mp-1195978",
"created_at": "2022-09-04T14:39:07.176052Z",
"structure_string": "K8 Pd4 S24 O84\n1.0\n11.667405 0.000000 0.000000\n5.645229 10.226137 0.000000\n3.221959 4.793935 15.831657\nK Pd S O\n8 4 24 84\ndirect\n0.713594 0.095036 0.421972 K\n0.286406 0.904964 0.578028 K\n0.246031 0.105544 0.919719 K\n0.753969 0.894456 0.080281 K\n0.273213 0.580458 0.865107 K\n0.726787 0.419542 0.134893 K\n0.194371 0.408248 0.610874 K\n0.805629 0.591752 0.389126 K\n0.250076 0.234742 0.263707 Pd\n0.749924 0.765258 0.736293 Pd\n0.752580 0.247008 0.764837 Pd\n0.247420 0.752992 0.235163 Pd\n0.964147 0.957069 0.869745 S\n0.035853 0.042931 0.130255 S\n0.484642 0.946663 0.350380 S\n0.515358 0.053337 0.649620 S\n0.012257 0.520255 0.179757 S\n0.987743 0.479745 0.820243 S\n0.536378 0.535076 0.660493 S\n0.463622 0.464924 0.339507 S\n0.548706 0.154513 0.225042 S\n0.451294 0.845487 0.774958 S\n0.146514 0.304558 0.439651 S\n0.853486 0.695442 0.560349 S\n0.056320 0.132015 0.737296 S\n0.943680 0.867985 0.262704 S\n0.692944 0.328726 0.573381 S\n0.307056 0.671274 0.426619 S\n0.532704 0.181334 0.889128 S\n0.467296 0.818666 0.110872 S\n0.652697 0.317912 0.936408 S\n0.347303 0.682088 0.063592 S\n0.034840 0.169103 0.383045 S\n0.965160 0.830897 0.616955 S\n0.177803 0.346906 0.073456 S\n0.822197 0.653094 0.926544 S\n0.142643 0.442436 0.224452 O\n0.857357 0.557564 0.775548 O\n0.085720 0.207055 0.292291 O\n0.914280 0.792945 0.707709 O\n0.662896 0.453605 0.709345 O\n0.337104 0.546395 0.290655 O\n0.924308 0.259617 0.726781 O\n0.075692 0.740383 0.273219 O\n0.769148 0.273599 0.875160 O\n0.230852 0.726401 0.124840 O\n0.000423 0.652480 0.130198 O\n0.999577 0.347520 0.869802 O\n0.258747 0.230850 0.384466 O\n0.741253 0.769150 0.615534 O\n0.051249 0.045392 0.838057 O\n0.948751 0.954608 0.161943 O\n0.367538 0.027508 0.293120 O\n0.632462 0.972492 0.706880 O\n0.852524 0.038541 0.807724 O\n0.147476 0.961459 0.192276 O\n0.574952 0.250069 0.802471 O\n0.425048 0.749931 0.197529 O\n0.548832 0.436973 0.604138 O\n0.451168 0.563027 0.395862 O\n0.563119 0.043505 0.320454 O\n0.436881 0.956495 0.679546 O\n0.770721 0.400425 0.538480 O\n0.229279 0.599575 0.461520 O\n0.245189 0.221439 0.147380 O\n0.754811 0.778561 0.852620 O\n0.411482 0.270008 0.230142 O\n0.588518 0.729992 0.769858 O\n0.031035 0.430764 0.116180 O\n0.968965 0.569236 0.883820 O\n0.043467 0.826744 0.854145 O\n0.956533 0.173256 0.145855 O\n0.901628 0.513364 0.232656 O\n0.098372 0.486636 0.767344 O\n0.417950 0.548219 0.709450 O\n0.582050 0.451781 0.290550 O\n0.641164 0.201662 0.227213 O\n0.358836 0.798338 0.772787 O\n0.154365 0.174299 0.736178 O\n0.845635 0.825701 0.263822 O\n0.542611 0.444724 0.900611 O\n0.457389 0.555276 0.099389 O\n0.237846 0.436666 0.042853 O\n0.762154 0.563334 0.957147 O\n0.702641 0.293370 0.015066 O\n0.297359 0.706630 0.984934 O\n0.540637 0.657341 0.603794 O\n0.459363 0.342659 0.396206 O\n0.019282 0.294239 0.417741 O\n0.980718 0.705761 0.582259 O\n0.567629 0.822472 0.327385 O\n0.432371 0.177528 0.672615 O\n0.098232 0.449658 0.418370 O\n0.901768 0.550342 0.581630 O\n0.743313 0.213269 0.655110 O\n0.256687 0.786731 0.344890 O\n0.147090 0.300836 0.015322 O\n0.852910 0.699164 0.984678 O\n0.076664 0.047395 0.686110 O\n0.923336 0.952605 0.313890 O\n0.901797 0.197696 0.378924 O\n0.098203 0.802304 0.621076 O\n0.925458 0.962360 0.954774 O\n0.074542 0.037640 0.045226 O\n0.657706 0.278019 0.520334 O\n0.342294 0.721981 0.479666 O\n0.124332 0.042405 0.436843 O\n0.875668 0.957595 0.563157 O\n0.456616 0.938821 0.437939 O\n0.543384 0.061179 0.562061 O\n0.607752 0.193610 0.957827 O\n0.392248 0.806390 0.042173 O\n0.181224 0.225259 0.526171 O\n0.818776 0.774741 0.473829 O\n0.393252 0.265302 0.897371 O\n0.606748 0.734698 0.102629 O\n0.579925 0.036620 0.910140 O\n0.420075 0.963380 0.089860 O\n0.566007 0.087292 0.163489 O\n0.433993 0.912708 0.836511 O\n",
"nsites": 120,
"nelements": 4,
"elements": [
"K",
"Pd",
"S",
"O"
],
"chemical_system": "K-O-Pd-S",
"density": 2.507163818588381,
"density_atomic": 0.06352855744565615,
"volume": 1888.9142902804126,
"volume_molar": 9.479423116370121,
"formula_full": "K8 Pd4 S24 O84",
"formula_reduced": "K2Pd(S2O7)3",
"formula_anonymous": "AB2C6D21",
"energy": -755.66158764,
"energy_per_atom": -6.297179897,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -697.95358764,
"band_gap": 1.4223,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025644,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.837000Z",
"spacegroup": 2
},
{
"id": "mp-867338",
"created_at": "2022-09-04T14:39:07.176916Z",
"structure_string": "Ac1 Cd1 Ag2\n1.0\n0.000000 3.730650 3.730650\n3.730650 0.000000 3.730650\n3.730650 3.730650 0.000000\nAc Cd Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Cd\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ac",
"Cd",
"Ag"
],
"chemical_system": "Ac-Ag-Cd",
"density": 8.877156825726576,
"density_atomic": 0.03851913057439856,
"volume": 103.84450376609924,
"volume_molar": 15.634155470794994,
"formula_full": "Ac1 Cd1 Ag2",
"formula_reduced": "AcCdAg2",
"formula_anonymous": "ABC2",
"energy": -11.64553392,
"energy_per_atom": -2.91138348,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.64553392,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0688008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.934000Z",
"spacegroup": 225
},
{
"id": "mp-1228536",
"created_at": "2022-09-04T14:39:07.159609Z",
"structure_string": "Ba6 Ti3 Fe3 O18\n1.0\n2.881170 -4.990332 0.000000\n2.881170 4.990332 0.000000\n0.000000 0.000000 14.197837\nBa Ti Fe O\n6 3 3 18\ndirect\n0.666667 0.333333 0.591114 Ba\n0.333333 0.666667 0.408106 Ba\n0.333333 0.666667 0.090510 Ba\n0.666667 0.333333 0.906040 Ba\n0.000000 0.000000 0.746761 Ba\n0.000000 0.000000 0.251739 Ba\n0.666667 0.333333 0.149645 Ti\n0.000000 0.000000 0.499727 Ti\n0.000000 0.000000 0.994060 Ti\n0.666667 0.333333 0.344740 Fe\n0.333333 0.666667 0.655161 Fe\n0.333333 0.666667 0.846227 Fe\n0.163881 0.327761 0.580152 O\n0.163881 0.836119 0.580152 O\n0.672239 0.836119 0.580152 O\n0.834547 0.669095 0.419879 O\n0.834547 0.165453 0.419879 O\n0.330905 0.165453 0.419879 O\n0.832563 0.665126 0.082948 O\n0.832563 0.167437 0.082948 O\n0.334874 0.167437 0.082948 O\n0.162660 0.325321 0.922541 O\n0.162660 0.837340 0.922541 O\n0.674679 0.837340 0.922541 O\n0.484305 0.968609 0.747751 O\n0.484305 0.515695 0.747751 O\n0.031391 0.515695 0.747751 O\n0.517849 0.035699 0.252503 O\n0.517849 0.482151 0.252503 O\n0.964301 0.482151 0.252503 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Ti",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Ti",
"density": 5.788021086364911,
"density_atomic": 0.07348027102481816,
"volume": 408.2728544899817,
"volume_molar": 8.195588660752225,
"formula_full": "Ba6 Ti3 Fe3 O18",
"formula_reduced": "Ba2TiFeO6",
"formula_anonymous": "ABC2D6",
"energy": -234.18156326,
"energy_per_atom": -7.806052108666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.04756326,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0139767,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.919000Z",
"spacegroup": 156
},
{
"id": "mp-1804",
"created_at": "2022-09-04T14:39:07.163603Z",
"structure_string": "Fe6 N2\n1.0\n2.329385 -4.034613 0.000000\n2.329385 4.034613 0.000000\n0.000000 0.000000 4.322224\nFe N\n6 2\ndirect\n0.673179 0.673179 0.000000 Fe\n0.000000 0.673179 0.500000 Fe\n0.673179 0.000000 0.500000 Fe\n0.326821 0.326821 0.500000 Fe\n0.000000 0.326821 0.000000 Fe\n0.326821 0.000000 0.000000 Fe\n0.666667 0.333333 0.250000 N\n0.333333 0.666667 0.750000 N\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Fe",
"N"
],
"chemical_system": "Fe-N",
"density": 7.421215908097189,
"density_atomic": 0.09847127535845915,
"volume": 81.24196595279257,
"volume_molar": 6.115631932335554,
"formula_full": "Fe6 N2",
"formula_reduced": "Fe3N",
"formula_anonymous": "AB3",
"energy": -68.75887598999999,
"energy_per_atom": -8.594859498749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.03687599,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.3569911,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.868000Z",
"spacegroup": 182
},
{
"id": "mp-1213240",
"created_at": "2022-09-04T14:39:07.177521Z",
"structure_string": "Mg8 Al16 Si8 O40\n1.0\n0.000000 0.000000 -5.447895\n-7.995336 -12.290773 0.000000\n-7.995336 12.290773 0.000000\nMg Al Si O\n8 16 8 40\ndirect\n0.780773 0.739399 0.040878 Mg\n0.780773 0.260601 0.959122 Mg\n0.219227 0.959122 0.260601 Mg\n0.719227 0.760601 0.459122 Mg\n0.219227 0.040878 0.739399 Mg\n0.719227 0.239399 0.540878 Mg\n0.280773 0.540878 0.239399 Mg\n0.280773 0.459122 0.760601 Mg\n0.699738 0.482980 0.581200 Al\n0.699738 0.517020 0.418800 Al\n0.300262 0.418800 0.517020 Al\n0.800262 0.017020 0.918800 Al\n0.300262 0.581200 0.482980 Al\n0.800262 0.982980 0.081200 Al\n0.199738 0.081200 0.982980 Al\n0.199738 0.918800 0.017020 Al\n0.743862 0.559949 0.097770 Al\n0.743862 0.440051 0.902230 Al\n0.256138 0.902230 0.440051 Al\n0.756138 0.940051 0.402230 Al\n0.256138 0.097770 0.559949 Al\n0.756138 0.059949 0.597770 Al\n0.243862 0.597770 0.059949 Al\n0.243862 0.402230 0.940051 Al\n0.879503 0.583238 0.799736 Si\n0.879503 0.416762 0.200264 Si\n0.120497 0.200264 0.416762 Si\n0.620497 0.916762 0.700264 Si\n0.120497 0.799736 0.583238 Si\n0.620497 0.083238 0.299736 Si\n0.379503 0.299736 0.083238 Si\n0.379503 0.700264 0.916762 Si\n0.877413 0.560233 0.684134 O\n0.877413 0.439767 0.315866 O\n0.122587 0.315866 0.439767 O\n0.622587 0.939767 0.815866 O\n0.122587 0.684134 0.560233 O\n0.622587 0.060233 0.184134 O\n0.377413 0.184134 0.060233 O\n0.377413 0.815866 0.939767 O\n0.648285 0.648652 0.866196 O\n0.648285 0.351348 0.133804 O\n0.351715 0.133804 0.351348 O\n0.851715 0.851348 0.633804 O\n0.351715 0.866196 0.648652 O\n0.851715 0.148652 0.366196 O\n0.148285 0.366196 0.148652 O\n0.148285 0.633804 0.851348 O\n0.947736 0.659112 0.099844 O\n0.947736 0.340888 0.900156 O\n0.052264 0.900156 0.340888 O\n0.552264 0.840888 0.400156 O\n0.052264 0.099844 0.659112 O\n0.552264 0.159112 0.599844 O\n0.447736 0.599844 0.159112 O\n0.447736 0.400156 0.840888 O\n0.890868 0.850519 0.016548 O\n0.890868 0.149481 0.983452 O\n0.109132 0.983452 0.149481 O\n0.609132 0.649481 0.483452 O\n0.109132 0.016548 0.850519 O\n0.609132 0.350519 0.516548 O\n0.390868 0.516548 0.350519 O\n0.390868 0.483452 0.649481 O\n0.909468 0.475515 0.811042 O\n0.909468 0.524485 0.188958 O\n0.090532 0.188958 0.524485 O\n0.590532 0.024485 0.688958 O\n0.090532 0.811042 0.475515 O\n0.590532 0.975515 0.311042 O\n0.409468 0.311042 0.975515 O\n0.409468 0.688958 0.024485 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Mg",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Mg-O-Si",
"density": 2.3120391580478397,
"density_atomic": 0.06724466819353032,
"volume": 1070.716860298631,
"volume_molar": 8.955566176143906,
"formula_full": "Mg8 Al16 Si8 O40",
"formula_reduced": "MgAl2SiO5",
"formula_anonymous": "ABC2D5",
"energy": -508.33618796,
"energy_per_atom": -7.060224832777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -480.85618796,
"band_gap": 0.0042999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004036,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.254000Z",
"spacegroup": 68
},
{
"id": "mp-758019",
"created_at": "2022-09-04T14:39:07.277999Z",
"structure_string": "Li4 P8 W4 O28\n1.0\n8.298821 0.000000 0.000000\n0.000000 7.374563 0.000000\n0.000000 3.525058 9.230458\nLi P W O\n4 8 4 28\ndirect\n0.521840 0.701393 0.773187 Li\n0.978160 0.701393 0.273187 Li\n0.021840 0.298607 0.726813 Li\n0.478160 0.298607 0.226813 Li\n0.742823 0.917428 0.958215 P\n0.757177 0.917428 0.458215 P\n0.283653 0.666261 0.549666 P\n0.783653 0.333739 0.950334 P\n0.216347 0.666261 0.049666 P\n0.716347 0.333739 0.450334 P\n0.242823 0.082572 0.541785 P\n0.257177 0.082572 0.041785 P\n0.998759 0.744078 0.748542 W\n0.501241 0.744078 0.248542 W\n0.498759 0.255922 0.751458 W\n0.001241 0.255922 0.251458 W\n0.587362 0.955343 0.866107 O\n0.872270 0.814586 0.906338 O\n0.912638 0.955343 0.366107 O\n0.325028 0.873102 0.566282 O\n0.209129 0.683881 0.891398 O\n0.781518 0.814444 0.620911 O\n0.627730 0.814586 0.406338 O\n0.112216 0.605783 0.608618 O\n0.174972 0.873102 0.066282 O\n0.290871 0.683881 0.391398 O\n0.916669 0.451633 0.849753 O\n0.718482 0.814444 0.120911 O\n0.416669 0.548367 0.650247 O\n0.612216 0.394217 0.891382 O\n0.387784 0.605783 0.108618 O\n0.583331 0.451633 0.349753 O\n0.281518 0.185556 0.879089 O\n0.083331 0.548367 0.150247 O\n0.709129 0.316119 0.608602 O\n0.825028 0.126898 0.933718 O\n0.887784 0.394217 0.391382 O\n0.372270 0.185414 0.593662 O\n0.218482 0.185556 0.379089 O\n0.790871 0.316119 0.108602 O\n0.674972 0.126898 0.433718 O\n0.087362 0.044657 0.633893 O\n0.127730 0.185414 0.093662 O\n0.412638 0.044657 0.133893 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"P",
"W",
"O"
],
"chemical_system": "Li-O-P-W",
"density": 4.288425590478969,
"density_atomic": 0.07788910949885734,
"volume": 564.9056753004153,
"volume_molar": 7.731685210868082,
"formula_full": "Li4 P8 W4 O28",
"formula_reduced": "LiP2WO7",
"formula_anonymous": "ABC2D7",
"energy": -350.53349048,
"energy_per_atom": -7.966670238181819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.54549048,
"band_gap": 3.504,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0016239,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.873000Z",
"spacegroup": 14
},
{
"id": "mp-9808",
"created_at": "2022-09-04T14:39:07.279542Z",
"structure_string": "Rb3 Nb1 O8\n1.0\n-3.603321 3.603321 4.127385\n3.603321 -3.603321 4.127385\n3.603321 3.603321 -4.127385\nRb Nb O\n3 1 8\ndirect\n0.500000 0.500000 0.000000 Rb\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.000000 0.000000 0.000000 Nb\n0.317709 0.317709 0.271893 O\n0.954184 0.682291 0.000000 O\n0.682291 0.954184 0.000000 O\n0.045816 0.045816 0.728107 O\n0.815892 0.815892 0.590337 O\n0.774445 0.184108 0.000000 O\n0.184108 0.774445 0.000000 O\n0.225555 0.225555 0.409663 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Rb",
"Nb",
"O"
],
"chemical_system": "Nb-O-Rb",
"density": 3.6974659629278497,
"density_atomic": 0.055980963345713265,
"volume": 214.35858339724157,
"volume_molar": 10.75747968610323,
"formula_full": "Rb3 Nb1 O8",
"formula_reduced": "Rb3NbO8",
"formula_anonymous": "AB3C8",
"energy": -72.77827205999999,
"energy_per_atom": -6.064856004999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.05827206,
"band_gap": 2.4029,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005951,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.117000Z",
"spacegroup": 121
},
{
"id": "mp-29380",
"created_at": "2022-09-04T14:39:07.288410Z",
"structure_string": "K16 Te16 As8\n1.0\n8.367508 0.000000 0.000000\n0.000000 9.222823 0.000000\n0.000000 0.000000 20.493696\nK Te As\n16 16 8\ndirect\n0.250000 0.419596 0.543421 K\n0.750000 0.580404 0.456579 K\n0.750000 0.919596 0.956579 K\n0.250000 0.080404 0.043421 K\n0.250000 0.498462 0.188204 K\n0.750000 0.501538 0.811796 K\n0.750000 0.998462 0.311796 K\n0.250000 0.001538 0.688204 K\n0.250000 0.603759 0.716436 K\n0.750000 0.396241 0.283564 K\n0.750000 0.103759 0.783564 K\n0.250000 0.896241 0.216436 K\n0.250000 0.925247 0.442562 K\n0.750000 0.074753 0.557438 K\n0.750000 0.425247 0.057438 K\n0.250000 0.574753 0.942562 K\n0.996713 0.238959 0.417982 Te\n0.496713 0.761041 0.582018 Te\n0.003287 0.738959 0.082018 Te\n0.503287 0.261041 0.917982 Te\n0.003287 0.761041 0.582018 Te\n0.503287 0.238959 0.417982 Te\n0.996713 0.261041 0.917982 Te\n0.496713 0.738959 0.082018 Te\n0.991970 0.180869 0.179146 Te\n0.491970 0.819131 0.820854 Te\n0.008030 0.680869 0.320854 Te\n0.508030 0.319131 0.679146 Te\n0.008030 0.819131 0.820854 Te\n0.508030 0.180869 0.179146 Te\n0.991970 0.319131 0.679146 Te\n0.491970 0.680869 0.320854 Te\n0.250000 0.312523 0.348967 As\n0.750000 0.687477 0.651033 As\n0.750000 0.812523 0.151033 As\n0.250000 0.187477 0.848967 As\n0.250000 0.573028 0.386786 As\n0.750000 0.426972 0.613214 As\n0.750000 0.073028 0.113214 As\n0.250000 0.926972 0.886786 As\n",
"nsites": 40,
"nelements": 3,
"elements": [
"K",
"Te",
"As"
],
"chemical_system": "As-K-Te",
"density": 3.4297109719494943,
"density_atomic": 0.025291797238445306,
"volume": 1581.5404347460603,
"volume_molar": 23.810647789180923,
"formula_full": "K16 Te16 As8",
"formula_reduced": "K2Te2As",
"formula_anonymous": "AB2C2",
"energy": -139.50940577,
"energy_per_atom": -3.48773514425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.75740577,
"band_gap": 0.9604,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0362141,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.242000Z",
"spacegroup": 62
},
{
"id": "mp-1184644",
"created_at": "2022-09-04T14:39:07.295768Z",
"structure_string": "Ho2 Tl1 In1\n1.0\n0.000000 3.772012 3.772012\n3.772012 0.000000 3.772012\n3.772012 3.772012 0.000000\nHo Tl In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ho\n0.750000 0.750000 0.750000 Ho\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ho",
"Tl",
"In"
],
"chemical_system": "Ho-In-Tl",
"density": 10.041209960417506,
"density_atomic": 0.03726583000891733,
"volume": 107.33693571410703,
"volume_molar": 16.159953390435593,
"formula_full": "Ho2 Tl1 In1",
"formula_reduced": "Ho2TlIn",
"formula_anonymous": "ABC2",
"energy": -15.80827252,
"energy_per_atom": -3.95206813,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.80827252,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.111000Z",
"spacegroup": 225
},
{
"id": "mp-1008224",
"created_at": "2022-09-04T14:39:08.010783Z",
"structure_string": "Cr1 Co2 Si1\n1.0\n0.000000 2.817766 2.817766\n2.817766 0.000000 2.817766\n2.817766 2.817766 0.000000\nCr Co Si\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Cr\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 Si\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cr",
"Co",
"Si"
],
"chemical_system": "Co-Cr-Si",
"density": 7.346076125461993,
"density_atomic": 0.08939541033277607,
"volume": 44.74502645169284,
"volume_molar": 6.73652119005044,
"formula_full": "Cr1 Co2 Si1",
"formula_reduced": "CrCo2Si",
"formula_anonymous": "ABC2",
"energy": -30.52178529,
"energy_per_atom": -7.6304463225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.59278529,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0004652,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.047000Z",
"spacegroup": 225
}
]
}