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=-energy_above_hull&page=10126",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=10124",
"results": [
{
"id": "mp-6362",
"created_at": "2022-09-04T14:40:28.559214Z",
"structure_string": "Sr4 Tb2 Ir2 O12\n1.0\n5.890886 0.000000 0.000000\n0.000000 5.833096 0.000000\n0.000000 5.769918 8.280822\nSr Tb Ir O\n4 2 2 12\ndirect\n0.463559 0.759419 0.249163 Sr\n0.963559 0.240581 0.250837 Sr\n0.036441 0.759419 0.749163 Sr\n0.536441 0.240581 0.750837 Sr\n0.500000 0.500000 0.000000 Tb\n0.000000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.199727 0.232242 0.038232 O\n0.699727 0.767758 0.461768 O\n0.800273 0.767758 0.961768 O\n0.300273 0.232242 0.538232 O\n0.728554 0.156157 0.040274 O\n0.228554 0.843843 0.459726 O\n0.271446 0.843843 0.959726 O\n0.771446 0.156157 0.540274 O\n0.518546 0.307908 0.265794 O\n0.018546 0.692092 0.234206 O\n0.481454 0.692092 0.734206 O\n0.981454 0.307908 0.765794 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Tb",
"Ir",
"O"
],
"chemical_system": "Ir-O-Sr-Tb",
"density": 7.264080650669636,
"density_atomic": 0.07028729079429911,
"volume": 284.54646315123256,
"volume_molar": 8.567894269284379,
"formula_full": "Sr4 Tb2 Ir2 O12",
"formula_reduced": "Sr2TbIrO6",
"formula_anonymous": "ABC2D6",
"energy": -148.55178245,
"energy_per_atom": -7.4275891225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.30778245,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0021052,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.077000Z",
"spacegroup": 14
},
{
"id": "mp-862716",
"created_at": "2022-09-04T14:40:28.561857Z",
"structure_string": "Li1 Ag3\n1.0\n-2.049541 2.049541 4.135616\n2.049541 -2.049541 4.135616\n2.049541 2.049541 -4.135616\nLi Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Li",
"Ag"
],
"chemical_system": "Ag-Li",
"density": 7.898908055833461,
"density_atomic": 0.057563417790423656,
"volume": 69.48857718218126,
"volume_molar": 10.461749825080492,
"formula_full": "Li1 Ag3",
"formula_reduced": "LiAg3",
"formula_anonymous": "AB3",
"energy": -10.99844419,
"energy_per_atom": -2.7496110475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.99844419,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008313,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.806000Z",
"spacegroup": 139
},
{
"id": "mp-1175105",
"created_at": "2022-09-04T14:40:28.606491Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.907497 0.000000 0.000000\n0.000000 5.114725 0.000000\n0.000000 0.130898 14.476235\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.648402 0.165445 Li\n0.500000 0.833857 0.329863 Li\n0.000000 0.003076 0.489815 Li\n0.500000 0.166505 0.665545 Li\n0.000000 0.338415 0.841902 Li\n0.500000 0.496139 0.008259 Li\n0.500000 0.178846 0.165747 Li\n0.000000 0.015344 0.006104 Mn\n0.000000 0.666046 0.666379 Mn\n0.000000 0.317373 0.326137 Co\n0.500000 0.492966 0.496032 Co\n0.500000 0.835088 0.835818 Co\n0.000000 0.037841 0.259745 O\n0.500000 0.167808 0.412959 O\n0.000000 0.367270 0.583781 O\n0.500000 0.509398 0.739247 O\n0.000000 0.702037 0.916311 O\n0.500000 0.853208 0.074650 O\n0.000000 0.309765 0.077530 O\n0.500000 0.494837 0.256873 O\n0.000000 0.619068 0.413939 O\n0.500000 0.820427 0.593159 O\n0.000000 0.967533 0.748968 O\n0.500000 0.158751 0.925790 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.066989090558571,
"density_atomic": 0.11148438785744391,
"volume": 215.27677965715716,
"volume_molar": 5.401779456062104,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.75750391,
"energy_per_atom": -6.5315626629166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.26350391,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.3519145,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.356000Z",
"spacegroup": 6
},
{
"id": "mp-752452",
"created_at": "2022-09-04T14:40:27.950421Z",
"structure_string": "Mg6 Te8 O22\n1.0\n8.200944 0.000000 0.000000\n2.036136 8.045198 0.000000\n3.019962 3.071354 7.811615\nMg Te O\n6 8 22\ndirect\n0.410412 0.013996 0.353805 Mg\n0.589588 0.986004 0.646195 Mg\n0.976889 0.186142 0.651564 Mg\n0.447733 0.698201 0.106577 Mg\n0.023111 0.813858 0.348436 Mg\n0.552267 0.301799 0.893423 Mg\n0.240880 0.727226 0.773240 Te\n0.816784 0.628231 0.780347 Te\n0.183216 0.371769 0.219653 Te\n0.759120 0.272774 0.226760 Te\n0.297364 0.460183 0.548327 Te\n0.803291 0.898881 0.053131 Te\n0.702636 0.539817 0.451673 Te\n0.196709 0.101119 0.946869 Te\n0.838007 0.837987 0.569407 O\n0.366334 0.224105 0.121618 O\n0.161993 0.162013 0.430593 O\n0.425474 0.857167 0.606709 O\n0.574526 0.142833 0.393291 O\n0.683969 0.371071 0.025691 O\n0.301422 0.489274 0.291235 O\n0.316031 0.628929 0.974309 O\n0.922628 0.623397 0.335095 O\n0.784958 0.293797 0.520258 O\n0.077372 0.376603 0.664905 O\n0.662486 0.516527 0.242937 O\n0.633666 0.775895 0.878382 O\n0.122297 0.996148 0.829615 O\n0.238323 0.890627 0.134583 O\n0.337514 0.483473 0.757063 O\n0.215042 0.706203 0.479742 O\n0.761677 0.109373 0.865417 O\n0.877703 0.003852 0.170385 O\n0.431509 0.124997 0.802293 O\n0.568491 0.875003 0.197707 O\n0.698578 0.510726 0.708765 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mg",
"Te",
"O"
],
"chemical_system": "Mg-O-Te",
"density": 4.892782197146464,
"density_atomic": 0.06984914376945786,
"volume": 515.3964394870837,
"volume_molar": 8.621638627205668,
"formula_full": "Mg6 Te8 O22",
"formula_reduced": "Mg3Te4O11",
"formula_anonymous": "A3B4C11",
"energy": -216.39091713,
"energy_per_atom": -6.010858809166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.27691713,
"band_gap": 2.7501,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005058,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.034000Z",
"spacegroup": 2
},
{
"id": "mp-755001",
"created_at": "2022-09-04T14:40:27.956611Z",
"structure_string": "Er4 Te2 O12\n1.0\n4.969901 0.000000 0.000000\n0.000000 4.969901 0.000000\n0.000000 0.000000 10.019581\nEr Te O\n4 2 12\ndirect\n0.500000 0.500000 0.334578 Er\n0.500000 0.500000 0.665422 Er\n0.000000 0.000000 0.165422 Er\n0.000000 0.000000 0.834578 Er\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.683950 0.683950 0.147249 O\n0.683950 0.683950 0.852751 O\n0.720464 0.720464 0.500000 O\n0.779536 0.220464 0.000000 O\n0.816050 0.183950 0.352751 O\n0.816050 0.183950 0.647249 O\n0.183950 0.816050 0.352751 O\n0.183950 0.816050 0.647249 O\n0.220464 0.779536 0.000000 O\n0.279536 0.279536 0.500000 O\n0.316050 0.316050 0.147249 O\n0.316050 0.316050 0.852751 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Er",
"Te",
"O"
],
"chemical_system": "Er-O-Te",
"density": 7.489576914482563,
"density_atomic": 0.07273232474328291,
"volume": 247.48280855222305,
"volume_molar": 8.279868382120105,
"formula_full": "Er4 Te2 O12",
"formula_reduced": "Er2TeO6",
"formula_anonymous": "AB2C6",
"energy": -137.63914159,
"energy_per_atom": -7.646618977222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.39514159,
"band_gap": 2.4523,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.562000Z",
"spacegroup": 136
},
{
"id": "mp-26997",
"created_at": "2022-09-04T14:40:27.958271Z",
"structure_string": "Li4 Co4 P16 O48\n1.0\n8.398921 0.000000 0.000000\n0.000000 9.278236 0.000000\n0.000000 0.000000 12.738132\nLi Co P O\n4 4 16 48\ndirect\n0.503185 0.750000 0.500000 Li\n0.496815 0.250000 0.500000 Li\n0.996815 0.250000 0.000000 Li\n0.003185 0.750000 0.000000 Li\n0.867587 0.750000 0.500000 Co\n0.632413 0.250000 0.000000 Co\n0.132413 0.250000 0.500000 Co\n0.367587 0.750000 0.000000 Co\n0.818706 0.004847 0.138964 P\n0.818706 0.495153 0.861036 P\n0.181294 0.504847 0.138964 P\n0.681294 0.995153 0.638964 P\n0.034993 0.510670 0.351092 P\n0.465007 0.489330 0.851093 P\n0.034993 0.989330 0.648907 P\n0.318706 0.004847 0.361036 P\n0.965007 0.010670 0.351092 P\n0.681294 0.504847 0.361036 P\n0.318706 0.495153 0.638964 P\n0.534993 0.510670 0.148908 P\n0.181294 0.995153 0.861036 P\n0.465007 0.010670 0.148908 P\n0.534993 0.989330 0.851093 P\n0.965007 0.489330 0.648907 P\n0.369587 0.877502 0.121575 O\n0.308994 0.366283 0.565163 O\n0.104862 0.925822 0.755561 O\n0.642136 0.536474 0.820033 O\n0.535085 0.630821 0.069682 O\n0.595717 0.125957 0.604715 O\n0.404283 0.625957 0.604715 O\n0.857864 0.463526 0.320033 O\n0.808994 0.366283 0.934837 O\n0.535085 0.869179 0.930318 O\n0.404283 0.874043 0.395285 O\n0.642136 0.963526 0.179967 O\n0.964915 0.130821 0.430318 O\n0.604862 0.925822 0.744439 O\n0.464915 0.130821 0.069682 O\n0.904283 0.625957 0.895285 O\n0.035085 0.630821 0.430318 O\n0.964915 0.369179 0.569682 O\n0.104862 0.574178 0.244439 O\n0.895138 0.425822 0.755561 O\n0.191006 0.633717 0.065163 O\n0.595717 0.374043 0.395285 O\n0.630413 0.122498 0.878425 O\n0.630413 0.377502 0.121575 O\n0.464915 0.369179 0.930318 O\n0.895138 0.074178 0.244439 O\n0.857864 0.036474 0.679967 O\n0.142136 0.536474 0.679967 O\n0.808994 0.133717 0.065163 O\n0.095717 0.374043 0.104715 O\n0.191006 0.866283 0.934837 O\n0.142136 0.963526 0.320033 O\n0.395138 0.074178 0.255561 O\n0.130413 0.377502 0.378425 O\n0.130413 0.122498 0.621575 O\n0.395138 0.425822 0.744439 O\n0.691006 0.866283 0.565163 O\n0.357864 0.463526 0.179967 O\n0.308994 0.133717 0.434837 O\n0.691006 0.633717 0.434837 O\n0.357864 0.036474 0.820033 O\n0.904283 0.874043 0.104715 O\n0.869587 0.877502 0.378425 O\n0.369587 0.622498 0.878425 O\n0.604862 0.574178 0.255561 O\n0.095717 0.125957 0.895285 O\n0.035085 0.869179 0.569682 O\n0.869587 0.622498 0.621575 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 2.55450747957184,
"density_atomic": 0.07253336737719429,
"volume": 992.6465929201848,
"volume_molar": 8.302579871527461,
"formula_full": "Li4 Co4 P16 O48",
"formula_reduced": "LiCo(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -535.62782313,
"energy_per_atom": -7.43927532125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -496.09982313,
"band_gap": 1.3617,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0006462,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.857000Z",
"spacegroup": 60
},
{
"id": "mp-561160",
"created_at": "2022-09-04T14:40:27.959641Z",
"structure_string": "Nb2 P8 S20 Cl10\n1.0\n10.302194 0.000000 0.000000\n4.462440 10.846386 0.000000\n4.672598 2.489613 11.131489\nNb P S Cl\n2 8 20 10\ndirect\n0.957913 0.871463 0.656141 Nb\n0.042087 0.128537 0.343859 Nb\n0.304977 0.349355 0.836675 P\n0.377576 0.271259 0.567906 P\n0.700559 0.944243 0.163497 P\n0.695023 0.650645 0.163325 P\n0.299441 0.055757 0.836503 P\n0.024798 0.324086 0.763073 P\n0.975202 0.675914 0.236927 P\n0.622424 0.728741 0.432094 P\n0.657099 0.120177 0.085243 S\n0.073491 0.129746 0.848210 S\n0.848613 0.654795 0.419682 S\n0.575096 0.922852 0.346540 S\n0.180261 0.608324 0.226026 S\n0.921163 0.577589 0.151186 S\n0.819739 0.391676 0.773974 S\n0.424904 0.077148 0.653460 S\n0.342901 0.879823 0.914757 S\n0.926509 0.870254 0.151790 S\n0.509433 0.709359 0.598388 S\n0.647603 0.844855 0.078241 S\n0.351628 0.439151 0.915400 S\n0.078837 0.422411 0.848814 S\n0.648372 0.560849 0.084600 S\n0.490567 0.290641 0.401612 S\n0.430679 0.370016 0.653746 S\n0.151387 0.345205 0.580318 S\n0.352397 0.155145 0.921759 S\n0.569321 0.629984 0.346254 S\n0.800091 0.048221 0.734606 Cl\n0.132277 0.011540 0.532249 Cl\n0.216656 0.232005 0.268751 Cl\n0.873921 0.275600 0.458080 Cl\n0.924467 0.205991 0.198455 Cl\n0.126079 0.724400 0.541920 Cl\n0.199909 0.951779 0.265394 Cl\n0.867723 0.988460 0.467751 Cl\n0.075533 0.794009 0.801545 Cl\n0.783344 0.767995 0.731249 Cl\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Nb",
"P",
"S",
"Cl"
],
"chemical_system": "Cl-Nb-P-S",
"density": 1.9082919421709488,
"density_atomic": 0.03215821615590072,
"volume": 1243.850088141795,
"volume_molar": 18.72660078782074,
"formula_full": "Nb2 P8 S20 Cl10",
"formula_reduced": "NbP4(S2Cl)5",
"formula_anonymous": "AB4C5D10",
"energy": -200.22681023,
"energy_per_atom": -5.00567025575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.02681023,
"band_gap": 1.3739,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.03e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.478000Z",
"spacegroup": 2
},
{
"id": "mp-1186014",
"created_at": "2022-09-04T14:40:27.964511Z",
"structure_string": "Mo3 Pd1\n1.0\n3.969295 0.000000 0.000000\n0.000000 3.969295 0.000000\n0.000000 0.000000 3.969295\nMo Pd\n3 1\ndirect\n0.000000 0.500000 0.500000 Mo\n0.500000 0.500000 0.000000 Mo\n0.500000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mo",
"Pd"
],
"chemical_system": "Mo-Pd",
"density": 10.468143136309934,
"density_atomic": 0.06396167967174489,
"volume": 62.53744461571734,
"volume_molar": 9.41523235616385,
"formula_full": "Mo3 Pd1",
"formula_reduced": "Mo3Pd",
"formula_anonymous": "AB3",
"energy": -37.27965438,
"energy_per_atom": -9.319913595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.27965438,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031508,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.037000Z",
"spacegroup": 221
},
{
"id": "mp-1215316",
"created_at": "2022-09-04T14:40:27.965717Z",
"structure_string": "Zr1 Mn6 Ga1 Sn5\n1.0\n-2.677110 -4.634395 0.000000\n-5.354201 -0.000012 0.000000\n0.000000 0.000000 -8.905921\nZr Mn Ga Sn\n1 6 1 5\ndirect\n0.999985 0.000009 0.500000 Zr\n0.496898 0.006190 0.257674 Mn\n0.006220 0.496908 0.257656 Mn\n0.496869 0.496913 0.257662 Mn\n0.496898 0.006190 0.742326 Mn\n0.006220 0.496908 0.742344 Mn\n0.496869 0.496913 0.742338 Mn\n0.333181 0.333442 0.500000 Ga\n0.999988 0.000001 0.172677 Sn\n0.999988 0.000001 0.827323 Sn\n0.666665 0.666666 0.000000 Sn\n0.333285 0.333347 0.000000 Sn\n0.666733 0.666512 0.500000 Sn\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Zr",
"Mn",
"Ga",
"Sn"
],
"chemical_system": "Ga-Mn-Sn-Zr",
"density": 8.146340732332419,
"density_atomic": 0.05882708901506844,
"volume": 220.98662737960868,
"volume_molar": 10.237019816597488,
"formula_full": "Zr1 Mn6 Ga1 Sn5",
"formula_reduced": "ZrMn6GaSn5",
"formula_anonymous": "ABC5D6",
"energy": -88.35961185,
"energy_per_atom": -6.7968932192307685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.35961185,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.6610813,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.964000Z",
"spacegroup": 187
},
{
"id": "mp-26294",
"created_at": "2022-09-04T14:40:27.967524Z",
"structure_string": "Mo1 P2 O7\n1.0\n4.043140 3.348118 0.000000\n-4.043140 3.348118 0.000000\n0.000000 0.968065 4.564769\nMo P O\n1 2 7\ndirect\n0.115664 0.884336 0.000000 Mo\n0.663149 0.735336 0.584969 P\n0.264664 0.336851 0.415031 P\n0.545981 0.454019 0.500000 O\n0.437271 0.845486 0.724684 O\n0.803207 0.912432 0.297965 O\n0.850284 0.673339 0.799543 O\n0.087568 0.196793 0.702035 O\n0.154514 0.562729 0.275316 O\n0.326661 0.149716 0.200457 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P",
"density": 3.626242235216156,
"density_atomic": 0.08091548916106939,
"volume": 123.58573251771514,
"volume_molar": 7.442506771493897,
"formula_full": "Mo1 P2 O7",
"formula_reduced": "MoP2O7",
"formula_anonymous": "AB2C7",
"energy": -80.9787851,
"energy_per_atom": -8.09787851,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.9677851,
"band_gap": 0.9781,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9998686,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.259000Z",
"spacegroup": 5
},
{
"id": "mp-2324",
"created_at": "2022-09-04T14:40:28.093825Z",
"structure_string": "Pr1 Cd2\n1.0\n2.560132 -4.434279 0.000000\n2.560132 4.434279 0.000000\n0.000000 0.000000 3.503320\nPr Cd\n1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.333333 0.666667 0.500000 Cd\n0.666667 0.333333 0.500000 Cd\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Pr",
"Cd"
],
"chemical_system": "Cd-Pr",
"density": 7.635088769088206,
"density_atomic": 0.03771603912761834,
"volume": 79.54175648850646,
"volume_molar": 15.967055129047642,
"formula_full": "Pr1 Cd2",
"formula_reduced": "PrCd2",
"formula_anonymous": "AB2",
"energy": -7.64996774,
"energy_per_atom": -2.5499892466666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.64996774,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0934492,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.834000Z",
"spacegroup": 191
},
{
"id": "mp-1102332",
"created_at": "2022-09-04T14:40:28.284920Z",
"structure_string": "Hg4 F8\n1.0\n3.773280 0.000000 0.000000\n0.000000 5.960690 0.000000\n0.000000 0.000000 7.299362\nHg F\n4 8\ndirect\n0.250000 0.758362 0.893110 Hg\n0.250000 0.258362 0.606890 Hg\n0.750000 0.241638 0.106890 Hg\n0.750000 0.741638 0.393110 Hg\n0.250000 0.359441 0.919704 F\n0.250000 0.859441 0.580296 F\n0.750000 0.640559 0.080296 F\n0.750000 0.140559 0.419704 F\n0.250000 0.986769 0.163757 F\n0.250000 0.486769 0.336243 F\n0.750000 0.013231 0.836243 F\n0.750000 0.513231 0.663757 F\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Hg",
"F"
],
"chemical_system": "F-Hg",
"density": 9.6528385169804,
"density_atomic": 0.07309383931997805,
"volume": 164.17252276855228,
"volume_molar": 8.238917008637722,
"formula_full": "Hg4 F8",
"formula_reduced": "HgF2",
"formula_anonymous": "AB2",
"energy": -36.54519154,
"energy_per_atom": -3.0454326283333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.84919154,
"band_gap": 0.7648999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.25e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.491000Z",
"spacegroup": 62
}
]
}