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_magnetic&page=101",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=99",
"results": [
{
"id": "mp-1182536",
"created_at": "2022-09-04T14:39:07.915621Z",
"structure_string": "Ca6 As4 O38\n1.0\n11.881052 0.358869 0.290287\n-4.198938 10.873517 -0.437259\n0.290679 -0.203975 6.080458\nCa As O\n6 4 38\ndirect\n0.825423 0.440327 0.677178 Ca\n0.174577 0.559673 0.322822 Ca\n0.882765 0.677618 0.191100 Ca\n0.117235 0.322382 0.808900 Ca\n0.849454 0.096114 0.484783 Ca\n0.150546 0.903886 0.515217 Ca\n0.731130 0.842057 0.742511 As\n0.268870 0.157943 0.257489 As\n0.910039 0.372192 0.202158 As\n0.089961 0.627808 0.797842 As\n0.811899 0.866358 0.040346 O\n0.188101 0.133642 0.959654 O\n0.871833 0.892661 0.566274 O\n0.128167 0.107339 0.433726 O\n0.659342 0.694705 0.747549 O\n0.340658 0.305295 0.252451 O\n0.578822 0.929629 0.111045 O\n0.421178 0.070371 0.888955 O\n0.056397 0.376486 0.157229 O\n0.943603 0.623514 0.842771 O\n0.922015 0.516321 0.325772 O\n0.077985 0.483679 0.674228 O\n0.837178 0.279688 0.411066 O\n0.162822 0.720312 0.588934 O\n0.834882 0.336610 0.965330 O\n0.165118 0.663390 0.034670 O\n0.568240 0.287691 0.632380 O\n0.431760 0.712309 0.367620 O\n0.685495 0.524943 0.388491 O\n0.314505 0.475057 0.611509 O\n0.698884 0.520250 0.021625 O\n0.301116 0.479750 0.978375 O\n0.941144 0.813569 0.527373 O\n0.058856 0.186431 0.472627 O\n0.061665 0.834866 0.193210 O\n0.938335 0.165134 0.806790 O\n0.868103 0.978388 0.116186 O\n0.131897 0.021612 0.883814 O\n0.686599 0.955785 0.672108 O\n0.313401 0.044215 0.327892 O\n0.639762 0.041200 0.172760 O\n0.360238 0.958800 0.827240 O\n0.583960 0.118258 0.212028 O\n0.416040 0.881742 0.787972 O\n0.529434 0.699610 0.319790 O\n0.470566 0.300390 0.680210 O\n0.643465 0.463577 0.200938 O\n0.356535 0.536423 0.799062 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ca",
"As",
"O"
],
"chemical_system": "As-Ca-O",
"density": 2.4044395888394847,
"density_atomic": 0.060536086244797026,
"volume": 792.915481947357,
"volume_molar": 9.948018006396296,
"formula_full": "Ca6 As4 O38",
"formula_reduced": "Ca3As2O19",
"formula_anonymous": "A2B3C19",
"energy": -261.19608883,
"energy_per_atom": -5.441585183958334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.19608883,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.4517765,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.600000Z",
"spacegroup": 2
},
{
"id": "mp-777345",
"created_at": "2022-09-04T14:39:10.824317Z",
"structure_string": "Li32 Ti3 Cr13 O48\n1.0\n5.059064 0.000000 0.000000\n-0.013994 8.720757 0.000000\n-1.705162 -2.874151 19.253027\nLi Ti Cr O\n32 3 13 48\ndirect\n0.990935 0.169316 0.249145 Li\n0.872843 0.374997 0.375617 Li\n0.747171 0.250658 0.999813 Li\n0.742736 0.919097 0.999755 Li\n0.994614 0.170929 0.750244 Li\n0.751790 0.578916 0.500284 Li\n0.875917 0.376043 0.875308 Li\n0.743033 0.252979 0.500250 Li\n0.746395 0.921680 0.500417 Li\n0.626842 0.126072 0.125148 Li\n0.760714 0.581831 0.000100 Li\n0.510391 0.333397 0.250134 Li\n0.625845 0.126110 0.625162 Li\n0.502151 0.999193 0.250383 Li\n0.485306 0.666760 0.249672 Li\n0.512910 0.331945 0.749702 Li\n0.374659 0.873735 0.374762 Li\n0.499360 0.999495 0.749595 Li\n0.250016 0.748162 0.000670 Li\n0.492414 0.668034 0.749543 Li\n0.243269 0.420981 0.000906 Li\n0.377603 0.874524 0.874260 Li\n0.253288 0.078397 0.499337 Li\n0.258062 0.746636 0.499818 Li\n0.127826 0.624360 0.124900 Li\n0.248098 0.422020 0.499893 Li\n0.008592 0.830775 0.250191 Li\n0.255431 0.080093 0.000616 Li\n0.127659 0.624710 0.624159 Li\n0.002622 0.499833 0.249250 Li\n0.005065 0.830211 0.751189 Li\n0.994237 0.500852 0.750722 Li\n0.873098 0.710833 0.373910 Ti\n0.378350 0.539040 0.876775 Ti\n0.128368 0.289271 0.626549 Ti\n0.876294 0.047175 0.374957 Cr\n0.878720 0.711800 0.875157 Cr\n0.870976 0.046846 0.874148 Cr\n0.622334 0.797358 0.124446 Cr\n0.629756 0.462014 0.125639 Cr\n0.622122 0.796925 0.624075 Cr\n0.628729 0.461580 0.624976 Cr\n0.372428 0.538155 0.374549 Cr\n0.376620 0.202874 0.375531 Cr\n0.371443 0.202630 0.874707 Cr\n0.121426 0.953037 0.124366 Cr\n0.130749 0.288485 0.125763 Cr\n0.122461 0.952444 0.624654 Cr\n0.964456 0.101907 0.068900 O\n0.934613 0.787450 0.068691 O\n0.921071 0.424776 0.068715 O\n0.964644 0.103326 0.568806 O\n0.815637 0.961326 0.181426 O\n0.829076 0.321338 0.182548 O\n0.934736 0.787495 0.568533 O\n0.919581 0.428593 0.567634 O\n0.781218 0.643734 0.180279 O\n0.713052 0.859845 0.318304 O\n0.816493 0.959706 0.681409 O\n0.825633 0.321576 0.683760 O\n0.674218 0.533399 0.318659 O\n0.684149 0.174922 0.317641 O\n0.782646 0.642030 0.679599 O\n0.711971 0.860537 0.818658 O\n0.465318 0.610294 0.068939 O\n0.570173 0.713416 0.431216 O\n0.566255 0.075501 0.432321 O\n0.681004 0.537155 0.818892 O\n0.682644 0.174810 0.817677 O\n0.433231 0.925153 0.067460 O\n0.421027 0.286991 0.069560 O\n0.537105 0.389067 0.430809 O\n0.462138 0.610731 0.568761 O\n0.575763 0.717279 0.931321 O\n0.564285 0.075192 0.932167 O\n0.315918 0.826776 0.182231 O\n0.328895 0.465425 0.181113 O\n0.433449 0.924856 0.567446 O\n0.430437 0.287041 0.568776 O\n0.536847 0.390317 0.931907 O\n0.283046 0.143495 0.180693 O\n0.217217 0.357623 0.320120 O\n0.315211 0.825127 0.681978 O\n0.325590 0.467253 0.681348 O\n0.174638 0.678265 0.316066 O\n0.182936 0.039531 0.318173 O\n0.287718 0.140227 0.681605 O\n0.215935 0.353343 0.818821 O\n0.080819 0.571658 0.432171 O\n0.064653 0.212163 0.431082 O\n0.169598 0.678592 0.817623 O\n0.183647 0.037323 0.818733 O\n0.035933 0.896950 0.431142 O\n0.075650 0.571451 0.933842 O\n0.065319 0.209743 0.931447 O\n0.032738 0.892074 0.929845 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.5376620778536454,
"density_atomic": 0.11301806162104427,
"volume": 849.4217527981788,
"volume_molar": 5.328476416621412,
"formula_full": "Li32 Ti3 Cr13 O48",
"formula_reduced": "Li32Ti3Cr13O48",
"formula_anonymous": "A3B13C32D48",
"energy": -675.63514556,
"energy_per_atom": -7.037866099583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -616.67214556,
"band_gap": 1.0789,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.999242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.753000Z",
"spacegroup": 1
},
{
"id": "mp-1233210",
"created_at": "2022-09-04T14:39:06.644807Z",
"structure_string": "Mg1 Fe7 Ni6 O16\n1.0\n4.304294 -4.229357 -0.041737\n-4.262157 -0.012483 -4.288749\n8.649600 4.228013 -4.377757\nMg Fe Ni O\n1 7 6 16\ndirect\n0.066111 0.461616 0.341536 Mg\n0.325631 0.711585 0.081775 Fe\n0.023554 0.934922 0.835134 Fe\n0.579598 0.964485 0.330888 Fe\n0.206253 0.151683 0.076336 Fe\n0.657289 0.417895 0.158537 Fe\n0.539887 0.943234 0.827611 Fe\n0.024241 0.438393 0.839706 Fe\n0.067326 0.966098 0.338903 Ni\n0.308062 0.691105 0.573948 Ni\n0.795443 0.692201 0.571226 Ni\n0.308085 0.207339 0.575041 Ni\n0.800632 0.202042 0.583145 Ni\n0.537196 0.439408 0.829014 Ni\n0.445459 0.599616 0.217406 O\n0.191583 0.833507 0.458668 O\n0.683960 0.850417 0.464199 O\n0.161192 0.324592 0.472558 O\n0.977487 0.607449 0.214175 O\n0.445767 0.085020 0.216918 O\n0.682728 0.319952 0.465370 O\n0.939387 0.100113 0.234819 O\n0.174918 0.822070 0.939915 O\n0.429589 0.578879 0.702013 O\n0.653507 0.804819 0.932025 O\n0.164017 0.301755 0.937902 O\n0.923109 0.579500 0.711761 O\n0.411764 0.063721 0.711366 O\n0.912827 0.056921 0.709167 O\n0.625898 0.297581 0.961438 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Mg-Ni-O",
"density": 5.397521485546576,
"density_atomic": 0.09528696974445242,
"volume": 314.83843048484175,
"volume_molar": 6.320004483457307,
"formula_full": "Mg1 Fe7 Ni6 O16",
"formula_reduced": "MgFe7(Ni3O8)2",
"formula_anonymous": "AB6C7D16",
"energy": -217.8876002,
"energy_per_atom": -7.262920006666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.8576002,
"band_gap": 1.2844000000000009,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.656000Z",
"spacegroup": 1
},
{
"id": "mp-1196232",
"created_at": "2022-09-04T14:39:09.590397Z",
"structure_string": "Nd12 Fe26 Pb2\n1.0\n8.088274 0.000000 0.000000\n0.000000 8.088274 0.000000\n-4.044137 -4.044137 11.768034\nNd Fe Pb\n12 26 2\ndirect\n0.604150 0.604150 0.208299 Nd\n0.104150 0.104150 0.208299 Nd\n0.395850 0.395850 0.791701 Nd\n0.895850 0.895850 0.791701 Nd\n0.978351 0.478351 0.631299 Nd\n0.652948 0.152948 0.631299 Nd\n0.152948 0.978351 0.631299 Nd\n0.478351 0.652948 0.631299 Nd\n0.021649 0.521649 0.368701 Nd\n0.347052 0.847052 0.368701 Nd\n0.847052 0.021649 0.368701 Nd\n0.521649 0.347052 0.368701 Nd\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.710256 0.566504 0.000000 Fe\n0.289744 0.433496 0.000000 Fe\n0.789744 0.066504 0.000000 Fe\n0.210256 0.933496 0.000000 Fe\n0.566504 0.289744 0.000000 Fe\n0.433496 0.710256 0.000000 Fe\n0.066504 0.210256 0.000000 Fe\n0.933496 0.789744 0.000000 Fe\n0.120213 0.620213 0.882958 Fe\n0.762746 0.262746 0.882958 Fe\n0.262746 0.120213 0.882958 Fe\n0.620213 0.762746 0.882958 Fe\n0.879787 0.379787 0.117042 Fe\n0.237254 0.737254 0.117042 Fe\n0.737254 0.879787 0.117042 Fe\n0.379787 0.237254 0.117042 Fe\n0.292947 0.792947 0.813062 Fe\n0.520115 0.020115 0.813062 Fe\n0.020115 0.292947 0.813062 Fe\n0.792947 0.520115 0.813062 Fe\n0.707053 0.207053 0.186938 Fe\n0.479885 0.979885 0.186938 Fe\n0.979885 0.707053 0.186938 Fe\n0.207053 0.479885 0.186938 Fe\n0.250000 0.250000 0.500000 Pb\n0.750000 0.750000 0.500000 Pb\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Nd",
"Fe",
"Pb"
],
"chemical_system": "Fe-Nd-Pb",
"density": 7.759022148620508,
"density_atomic": 0.05195703586115244,
"volume": 769.8668589735206,
"volume_molar": 11.590616477994026,
"formula_full": "Nd12 Fe26 Pb2",
"formula_reduced": "Nd6Fe13Pb",
"formula_anonymous": "AB6C13",
"energy": -287.51941649,
"energy_per_atom": -7.187985412250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.51941649,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 51.9841309,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.833000Z",
"spacegroup": 140
},
{
"id": "mp-32108",
"created_at": "2022-09-04T14:39:09.606185Z",
"structure_string": "Mo4 P6 O22\n1.0\n4.458862 6.070528 0.000000\n-4.458862 6.070528 0.000000\n0.000000 3.776984 8.300981\nMo P O\n4 6 22\ndirect\n0.359812 0.883163 0.706832 Mo\n0.631367 0.114561 0.794166 Mo\n0.116837 0.640188 0.293168 Mo\n0.885439 0.368633 0.205834 Mo\n0.543127 0.672193 0.034468 P\n0.327807 0.456873 0.965532 P\n0.671308 0.542663 0.539870 P\n0.457337 0.328692 0.460130 P\n0.038102 0.961898 0.500000 P\n0.961003 0.038997 0.000000 P\n0.050347 0.766483 0.466210 O\n0.522620 0.841106 0.878056 O\n0.158894 0.477380 0.121944 O\n0.616919 0.283744 0.315846 O\n0.282075 0.617781 0.820072 O\n0.841863 0.537305 0.384739 O\n0.133620 0.007001 0.851461 O\n0.022306 0.124240 0.350308 O\n0.607712 0.743578 0.568565 O\n0.382219 0.717925 0.179928 O\n0.716256 0.383081 0.684154 O\n0.256422 0.392288 0.431435 O\n0.233517 0.949653 0.533790 O\n0.960088 0.227680 0.027520 O\n0.772320 0.039912 0.972480 O\n0.492418 0.507582 0.500000 O\n0.743217 0.621656 0.055665 O\n0.992999 0.866380 0.148539 O\n0.462695 0.158136 0.615261 O\n0.378344 0.256783 0.944335 O\n0.875760 0.977694 0.649692 O\n0.509881 0.490119 0.000000 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P",
"density": 3.405466730101977,
"density_atomic": 0.07120984901030993,
"volume": 449.37604060032436,
"volume_molar": 8.456893033333213,
"formula_full": "Mo4 P6 O22",
"formula_reduced": "Mo2P3O11",
"formula_anonymous": "A2B3C11",
"energy": -263.3898176,
"energy_per_atom": -8.2309318,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.4678176,
"band_gap": 1.1251,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.999902,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.852000Z",
"spacegroup": 5
},
{
"id": "mp-765771",
"created_at": "2022-09-04T14:39:10.849959Z",
"structure_string": "Li4 Fe4 Si8 O22\n1.0\n7.076584 0.000000 0.000000\n-2.735994 7.150518 0.000000\n-1.973242 -2.080239 9.184154\nLi Fe Si O\n4 4 8 22\ndirect\n0.089109 0.411780 0.563688 Li\n0.625675 0.382634 0.553673 Li\n0.374325 0.617366 0.446327 Li\n0.910891 0.588220 0.436312 Li\n0.331132 0.226103 0.755023 Fe\n0.887912 0.344161 0.789753 Fe\n0.112088 0.655839 0.210247 Fe\n0.668868 0.773897 0.244977 Fe\n0.752769 0.632019 0.948825 Si\n0.047288 0.776224 0.760264 Si\n0.472467 0.776247 0.766808 Si\n0.220157 0.025836 0.399727 Si\n0.779843 0.974164 0.600273 Si\n0.527533 0.223753 0.233192 Si\n0.952712 0.223776 0.239736 Si\n0.247231 0.367981 0.051175 Si\n0.183873 0.352402 0.875241 O\n0.590470 0.739404 0.920661 O\n0.660730 0.411245 0.850254 O\n0.974500 0.756466 0.911608 O\n0.304938 0.867193 0.806950 O\n0.644312 0.956654 0.723102 O\n0.349964 0.182181 0.551678 O\n0.377078 0.585659 0.640441 O\n0.858382 0.196708 0.590537 O\n0.996019 0.944223 0.686786 O\n0.936216 0.567261 0.650466 O\n0.063784 0.432739 0.349534 O\n0.003981 0.055777 0.313214 O\n0.141618 0.803292 0.409463 O\n0.622922 0.414341 0.359559 O\n0.650036 0.817819 0.448322 O\n0.355688 0.043346 0.276898 O\n0.695062 0.132807 0.193050 O\n0.025500 0.243534 0.088392 O\n0.339270 0.588755 0.149746 O\n0.409530 0.260596 0.079339 O\n0.816127 0.647598 0.124759 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.9578895721981886,
"density_atomic": 0.08176797996047395,
"volume": 464.7295924195379,
"volume_molar": 7.3649132128628585,
"formula_full": "Li4 Fe4 Si8 O22",
"formula_reduced": "Li2Fe2Si4O11",
"formula_anonymous": "A2B2C4D11",
"energy": -296.83001012,
"energy_per_atom": -7.811316055789473,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.69201012,
"band_gap": 3.4827000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.744000Z",
"spacegroup": 2
},
{
"id": "mp-685404",
"created_at": "2022-09-04T14:39:09.593291Z",
"structure_string": "Li10 Fe21 O32\n1.0\n5.115217 -0.090198 2.985113\n1.622636 4.851157 2.980442\n-0.037886 -0.049155 23.949367\nLi Fe O\n10 21 32\ndirect\n0.998202 0.420046 0.004124 Li\n0.997228 0.499072 0.251083 Li\n0.499595 0.497409 0.500371 Li\n0.995904 0.990625 0.129041 Li\n0.995367 0.996864 0.252163 Li\n0.995460 0.004217 0.374146 Li\n0.001960 0.001606 0.624983 Li\n0.997310 0.999205 0.501124 Li\n0.497281 0.504422 0.874781 Li\n0.011543 0.015158 0.848639 Li\n0.431589 0.013796 0.997525 Fe\n0.500923 0.510075 0.999173 Fe\n0.495105 0.494488 0.127868 Fe\n0.499075 0.495068 0.252358 Fe\n0.495333 0.998412 0.126611 Fe\n0.500505 0.492526 0.377726 Fe\n0.010111 0.484156 0.127724 Fe\n0.495452 0.998028 0.250571 Fe\n0.494901 0.985055 0.378567 Fe\n0.487022 0.013234 0.625371 Fe\n0.987586 0.498962 0.375513 Fe\n0.501478 0.998560 0.499339 Fe\n0.504586 0.505284 0.620189 Fe\n0.520006 0.013788 0.868609 Fe\n0.996178 0.501702 0.500399 Fe\n0.500544 0.499531 0.750970 Fe\n0.515697 0.988930 0.749949 Fe\n0.013104 0.487182 0.625668 Fe\n0.990877 0.514694 0.749357 Fe\n0.012985 0.515762 0.868723 Fe\n0.928270 0.924481 0.975499 Fe\n0.252064 0.238351 0.060222 O\n0.241575 0.733539 0.067545 O\n0.244598 0.242230 0.190367 O\n0.708612 0.267974 0.066382 O\n0.249339 0.242121 0.314930 O\n0.272602 0.734314 0.187070 O\n0.761420 0.733885 0.067853 O\n0.247726 0.741741 0.314334 O\n0.749934 0.245997 0.188671 O\n0.238227 0.246683 0.439159 O\n0.720789 0.251431 0.316430 O\n0.747579 0.748060 0.188584 O\n0.248505 0.248422 0.562387 O\n0.252398 0.739840 0.437524 O\n0.745313 0.752092 0.312955 O\n0.258262 0.743204 0.563265 O\n0.742954 0.251389 0.437078 O\n0.251191 0.251380 0.688761 O\n0.744218 0.257413 0.563163 O\n0.750862 0.746879 0.438304 O\n0.245019 0.244839 0.811112 O\n0.268216 0.735575 0.684475 O\n0.756749 0.757336 0.561783 O\n0.736000 0.268007 0.684159 O\n0.244249 0.256311 0.931682 O\n0.272457 0.738048 0.811186 O\n0.738578 0.273692 0.810581 O\n0.756621 0.756855 0.683746 O\n0.288045 0.747900 0.936628 O\n0.754761 0.748904 0.813440 O\n0.745430 0.286670 0.935932 O\n0.769527 0.781578 0.940877 O\n",
"nsites": 63,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 4.863827632270553,
"density_atomic": 0.1051977413934588,
"volume": 598.8721731616696,
"volume_molar": 5.724591307978839,
"formula_full": "Li10 Fe21 O32",
"formula_reduced": "Li10Fe21O32",
"formula_anonymous": "A10B21C32",
"energy": -461.10016418,
"energy_per_atom": -7.319050225079365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.74016418,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 96.0019984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.353000Z",
"spacegroup": 1
},
{
"id": "mp-1095931",
"created_at": "2022-09-04T14:39:09.624720Z",
"structure_string": "Be2 Cr1 Ir1\n1.0\n-4.524513 4.632696 6.548715\n4.524513 -4.632696 6.548715\n4.524513 4.632696 -6.548715\nBe Cr Ir\n2 1 1\ndirect\n0.000000 0.268664 0.268664 Be\n0.000000 0.731336 0.731336 Be\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Be",
"Cr",
"Ir"
],
"chemical_system": "Be-Cr-Ir",
"density": 0.7930893340372488,
"density_atomic": 0.007285146116997969,
"volume": 549.0624258952136,
"volume_molar": 82.66328036920113,
"formula_full": "Be2 Cr1 Ir1",
"formula_reduced": "Be2CrIr",
"formula_anonymous": "ABC2",
"energy": -14.51275361,
"energy_per_atom": -3.6281884025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.51275361,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0005912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.718000Z",
"spacegroup": 71
},
{
"id": "mp-3071",
"created_at": "2022-09-04T14:39:07.818844Z",
"structure_string": "Nd3 Ni13 B2\n1.0\n2.511561 -4.350152 0.000000\n2.511561 4.350152 0.000000\n0.000000 0.000000 10.920912\nNd Ni B\n3 13 2\ndirect\n0.000000 0.000000 0.671893 Nd\n0.000000 0.000000 0.328107 Nd\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 0.867367 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.333333 0.666667 0.319184 Ni\n0.666667 0.333333 0.319184 Ni\n0.666667 0.333333 0.680816 Ni\n0.333333 0.666667 0.680816 Ni\n0.500000 0.000000 0.132633 Ni\n0.500000 0.500000 0.132633 Ni\n0.000000 0.500000 0.132633 Ni\n0.500000 0.000000 0.867367 Ni\n0.500000 0.500000 0.867367 Ni\n0.666667 0.333333 0.000000 B\n0.333333 0.666667 0.000000 B\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Nd",
"Ni",
"B"
],
"chemical_system": "B-Nd-Ni",
"density": 8.470944649305313,
"density_atomic": 0.07542849442725108,
"volume": 238.6366072487441,
"volume_molar": 7.983906885226518,
"formula_full": "Nd3 Ni13 B2",
"formula_reduced": "Nd3Ni13B2",
"formula_anonymous": "A2B3C13",
"energy": -109.40537154,
"energy_per_atom": -6.078076196666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.40537154,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4403944,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.081000Z",
"spacegroup": 191
},
{
"id": "mp-33436",
"created_at": "2022-09-04T14:39:09.675155Z",
"structure_string": "Tl1 W6 O18\n1.0\n3.760449 -6.513289 0.000000\n3.760449 6.513289 0.000000\n0.000000 0.000000 7.730076\nTl W O\n1 6 18\ndirect\n0.000000 0.000000 0.500000 Tl\n0.000000 0.500000 0.750047 W\n0.500000 0.500000 0.750047 W\n0.500000 0.500000 0.249953 W\n0.500000 0.000000 0.249953 W\n0.500000 0.000000 0.750047 W\n0.000000 0.500000 0.249953 W\n0.212132 0.787868 0.251175 O\n0.212132 0.787868 0.748825 O\n0.212132 0.424263 0.748825 O\n0.212132 0.424263 0.251175 O\n0.575737 0.787868 0.251175 O\n0.575737 0.787868 0.748825 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.424263 0.212132 0.251175 O\n0.424263 0.212132 0.748825 O\n0.500000 0.000000 0.000000 O\n0.787868 0.575737 0.748825 O\n0.787868 0.575737 0.251175 O\n0.500000 0.000000 0.500000 O\n0.787868 0.212132 0.251175 O\n0.787868 0.212132 0.748825 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Tl",
"W",
"O"
],
"chemical_system": "O-Tl-W",
"density": 6.996297633029869,
"density_atomic": 0.06602162318447558,
"volume": 378.66381942997333,
"volume_molar": 9.121467285306089,
"formula_full": "Tl1 W6 O18",
"formula_reduced": "Tl(WO3)6",
"formula_anonymous": "AB6C18",
"energy": -222.75903274,
"energy_per_atom": -8.9103613096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.76503274,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.461621,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.319000Z",
"spacegroup": 191
},
{
"id": "mp-1017109",
"created_at": "2022-09-04T14:39:09.677718Z",
"structure_string": "Cs1 Mg6 Nb1\n1.0\n7.183260 0.000000 0.000000\n0.000000 7.183260 0.000000\n0.000000 0.000000 4.150189\nCs Mg Nb\n1 6 1\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.707029 0.292971 0.000000 Mg\n0.292971 0.707029 0.000000 Mg\n0.707029 0.707029 0.000000 Mg\n0.292971 0.292971 0.000000 Mg\n0.500000 0.500000 0.500000 Nb\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cs",
"Mg",
"Nb"
],
"chemical_system": "Cs-Mg-Nb",
"density": 2.8817920728844832,
"density_atomic": 0.03735759760140156,
"volume": 214.146532797919,
"volume_molar": 16.120257047187813,
"formula_full": "Cs1 Mg6 Nb1",
"formula_reduced": "CsMg6Nb",
"formula_anonymous": "ABC6",
"energy": -17.37092621,
"energy_per_atom": -2.17136577625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.37092621,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3252172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.032000Z",
"spacegroup": 123
},
{
"id": "mp-1190245",
"created_at": "2022-09-04T14:39:17.946716Z",
"structure_string": "Gd4 Hf4 O14\n1.0\n0.000000 5.295314 5.295314\n5.295314 0.000000 5.295314\n5.295314 5.295314 0.000000\nGd Hf O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 Gd\n0.125000 0.625000 0.125000 Gd\n0.125000 0.125000 0.625000 Gd\n0.125000 0.125000 0.125000 Gd\n0.125000 0.625000 0.625000 Hf\n0.625000 0.125000 0.625000 Hf\n0.625000 0.625000 0.125000 Hf\n0.625000 0.625000 0.625000 Hf\n0.710301 0.710301 0.289699 O\n0.289699 0.289699 0.710301 O\n0.710301 0.289699 0.710301 O\n0.289699 0.710301 0.289699 O\n0.289699 0.710301 0.710301 O\n0.710301 0.289699 0.289699 O\n0.539699 0.539699 0.960301 O\n0.960301 0.960301 0.539699 O\n0.539699 0.960301 0.539699 O\n0.960301 0.539699 0.960301 O\n0.960301 0.539699 0.539699 O\n0.539699 0.960301 0.960301 O\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Gd",
"Hf",
"O"
],
"chemical_system": "Gd-Hf-O",
"density": 8.76192497904155,
"density_atomic": 0.0740828244186243,
"volume": 296.9649196375569,
"volume_molar": 8.128929758361162,
"formula_full": "Gd4 Hf4 O14",
"formula_reduced": "Gd2Hf2O7",
"formula_anonymous": "A2B2C7",
"energy": -253.39462705,
"energy_per_atom": -11.517937593181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.77662705,
"band_gap": 2.8263,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.9887203,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.664000Z",
"spacegroup": 227
}
]
}