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_theoretical&page=10373",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=10371",
"results": [
{
"id": "mp-685442",
"created_at": "2022-09-04T14:39:14.795849Z",
"structure_string": "Tl18 Ag59 Se39\n1.0\n7.623758 -13.204736 0.000000\n7.623758 13.204736 0.000000\n0.000000 0.000000 14.033801\nTl Ag Se\n18 59 39\ndirect\n0.141339 0.684634 0.093066 Tl\n0.157432 0.704336 0.736880 Tl\n0.142489 0.681739 0.419697 Tl\n0.315366 0.456705 0.093066 Tl\n0.295664 0.453096 0.736880 Tl\n0.318261 0.460750 0.419697 Tl\n0.543295 0.858661 0.093066 Tl\n0.539250 0.857511 0.419697 Tl\n0.546904 0.842568 0.736880 Tl\n0.451629 0.134945 0.234564 Tl\n0.466812 0.151348 0.583637 Tl\n0.457221 0.141382 0.935283 Tl\n0.683316 0.548371 0.234564 Tl\n0.684536 0.533188 0.583637 Tl\n0.684162 0.542779 0.935283 Tl\n0.865055 0.316684 0.234564 Tl\n0.848652 0.315464 0.583637 Tl\n0.858618 0.315838 0.935283 Tl\n0.011025 0.889771 0.077152 Ag\n0.013186 0.851215 0.414778 Ag\n0.015075 0.835572 0.750189 Ag\n0.221619 0.868221 0.258849 Ag\n0.227997 0.869903 0.564040 Ag\n0.216724 0.855674 0.917937 Ag\n0.078840 0.431810 0.086105 Ag\n0.034339 0.424529 0.414477 Ag\n0.026588 0.456420 0.747842 Ag\n0.131779 0.353397 0.258849 Ag\n0.130097 0.358095 0.564040 Ag\n0.144326 0.361049 0.917937 Ag\n0.352969 0.921160 0.086105 Ag\n0.429832 0.973412 0.747842 Ag\n0.390189 0.965661 0.414477 Ag\n0.333333 0.666667 0.251586 Ag\n0.333333 0.666667 0.916691 Ag\n0.110229 0.121255 0.077152 Ag\n0.148785 0.161971 0.414778 Ag\n0.164428 0.179503 0.750189 Ag\n0.118985 0.009584 0.248757 Ag\n0.191594 0.051292 0.587712 Ag\n0.193366 0.038399 0.900569 Ag\n0.343314 0.217967 0.077783 Ag\n0.368058 0.216911 0.417498 Ag\n0.362352 0.193647 0.759372 Ag\n0.422969 0.350476 0.249139 Ag\n0.435714 0.411005 0.916293 Ag\n0.444294 0.392326 0.587979 Ag\n0.568190 0.647031 0.086105 Ag\n0.543580 0.570168 0.747842 Ag\n0.575471 0.609811 0.414477 Ag\n0.646603 0.778381 0.258849 Ag\n0.641905 0.772003 0.564040 Ag\n0.638951 0.783276 0.917937 Ag\n0.838029 0.986814 0.414778 Ag\n0.878745 0.988975 0.077152 Ag\n0.820497 0.984925 0.750189 Ag\n0.890599 0.881015 0.248757 Ag\n0.859698 0.808406 0.587712 Ag\n0.845034 0.806634 0.900569 Ag\n0.666667 0.333333 0.403362 Ag\n0.666667 0.333333 0.083168 Ag\n0.666667 0.333333 0.765923 Ag\n0.649524 0.072493 0.249139 Ag\n0.607674 0.051968 0.587979 Ag\n0.588995 0.024709 0.916293 Ag\n0.874653 0.656686 0.077783 Ag\n0.848854 0.631942 0.417498 Ag\n0.831294 0.637648 0.759372 Ag\n0.927507 0.577031 0.249139 Ag\n0.948032 0.555706 0.587979 Ag\n0.975291 0.564286 0.916293 Ag\n0.782033 0.125347 0.077783 Ag\n0.783089 0.151146 0.417498 Ag\n0.806353 0.168706 0.759372 Ag\n0.990416 0.109401 0.248757 Ag\n0.948708 0.140302 0.587712 Ag\n0.961601 0.154966 0.900569 Ag\n0.000000 0.000000 0.504518 Se\n0.000000 0.000000 0.920900 Se\n0.026223 0.785190 0.241448 Se\n0.030275 0.757108 0.580705 Se\n0.021862 0.758899 0.921443 Se\n0.138091 0.528926 0.251711 Se\n0.138193 0.528661 0.917181 Se\n0.123318 0.526061 0.577493 Se\n0.390835 0.861909 0.251711 Se\n0.402743 0.876682 0.577493 Se\n0.390468 0.861807 0.917181 Se\n0.000000 0.000000 0.712307 Se\n0.214810 0.241033 0.241448 Se\n0.242892 0.273167 0.580705 Se\n0.241101 0.262963 0.921443 Se\n0.471074 0.609165 0.251711 Se\n0.471339 0.609532 0.917181 Se\n0.473939 0.597257 0.577493 Se\n0.758967 0.973777 0.241448 Se\n0.726833 0.969725 0.580705 Se\n0.737037 0.978138 0.921443 Se\n0.249629 0.021409 0.082893 Se\n0.265953 0.000847 0.740941 Se\n0.250537 0.024536 0.405625 Se\n0.522343 0.383322 0.083723 Se\n0.530100 0.392517 0.411761 Se\n0.518204 0.371745 0.758214 Se\n0.774000 0.749463 0.405625 Se\n0.771780 0.750371 0.082893 Se\n0.734894 0.734047 0.740941 Se\n0.616678 0.139021 0.083723 Se\n0.607483 0.137583 0.411761 Se\n0.628255 0.146459 0.758214 Se\n0.860979 0.477657 0.083723 Se\n0.862417 0.469900 0.411761 Se\n0.853541 0.481796 0.758214 Se\n0.978591 0.228220 0.082893 Se\n0.999153 0.265106 0.740941 Se\n0.975464 0.226000 0.405625 Se\n",
"nsites": 116,
"nelements": 3,
"elements": [
"Tl",
"Ag",
"Se"
],
"chemical_system": "Ag-Se-Tl",
"density": 7.711939892805075,
"density_atomic": 0.041053846550718025,
"volume": 2825.5574019524165,
"volume_molar": 14.668883103463235,
"formula_full": "Tl18 Ag59 Se39",
"formula_reduced": "Tl18Ag59Se39",
"formula_anonymous": "A18B39C59",
"energy": -379.20124048,
"energy_per_atom": -3.268976211034483,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.79324048,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0224664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.941000Z",
"spacegroup": 143
},
{
"id": "mp-865324",
"created_at": "2022-09-04T14:39:14.800486Z",
"structure_string": "Lu2 Cl6\n1.0\n4.991341 -8.645256 0.000000\n4.991341 8.645256 0.000000\n0.000000 0.000000 3.489083\nLu Cl\n2 6\ndirect\n0.666667 0.333333 0.250000 Lu\n0.333333 0.666667 0.750000 Lu\n0.778953 0.221047 0.750000 Cl\n0.442095 0.221047 0.750000 Cl\n0.778953 0.557905 0.750000 Cl\n0.221047 0.778953 0.250000 Cl\n0.557905 0.778953 0.250000 Cl\n0.221047 0.442095 0.250000 Cl\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Lu",
"Cl"
],
"chemical_system": "Cl-Lu",
"density": 3.1027913272925915,
"density_atomic": 0.026567677538969745,
"volume": 301.1177769778904,
"volume_molar": 22.667170478739294,
"formula_full": "Lu2 Cl6",
"formula_reduced": "LuCl3",
"formula_anonymous": "AB3",
"energy": -41.39510754,
"energy_per_atom": -5.1743884425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.71110754,
"band_gap": 3.8453,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.07e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.810000Z",
"spacegroup": 194
},
{
"id": "mp-1220837",
"created_at": "2022-09-04T14:39:14.737078Z",
"structure_string": "Na8 H8 Se8 O24\n1.0\n2.962873 11.213376 0.000000\n-2.962873 11.213376 0.000000\n0.000000 2.817116 10.125637\nNa H Se O\n8 8 8 24\ndirect\n0.869703 0.379605 0.669513 Na\n0.620395 0.130297 0.830487 Na\n0.130297 0.620395 0.330487 Na\n0.379605 0.869703 0.169513 Na\n0.087679 0.519467 0.719048 Na\n0.480533 0.912321 0.780952 Na\n0.912321 0.480533 0.280952 Na\n0.519467 0.087679 0.219048 Na\n0.228010 0.255908 0.980052 H\n0.744092 0.771990 0.519948 H\n0.771990 0.744092 0.019948 H\n0.255908 0.228010 0.480052 H\n0.684598 0.330036 0.598210 H\n0.669964 0.315402 0.901790 H\n0.315402 0.669964 0.401790 H\n0.330036 0.684598 0.098210 H\n0.203213 0.720423 0.625682 Se\n0.279577 0.796787 0.874318 Se\n0.796787 0.279577 0.374318 Se\n0.720423 0.203213 0.125682 Se\n0.919256 0.395287 0.966827 Se\n0.604713 0.080744 0.533173 Se\n0.080744 0.604713 0.033173 Se\n0.395287 0.919256 0.466827 Se\n0.761638 0.609824 0.060328 O\n0.390176 0.238362 0.439672 O\n0.238362 0.390176 0.939672 O\n0.609824 0.761638 0.560328 O\n0.189768 0.720194 0.453645 O\n0.279806 0.810232 0.046355 O\n0.810232 0.279806 0.546355 O\n0.720194 0.189768 0.953645 O\n0.891341 0.503385 0.810327 O\n0.496615 0.108659 0.689673 O\n0.108659 0.496615 0.189673 O\n0.503385 0.891341 0.310327 O\n0.222016 0.170182 0.992220 O\n0.829818 0.777984 0.507780 O\n0.777984 0.829818 0.007780 O\n0.170182 0.222016 0.492220 O\n0.989528 0.805697 0.697194 O\n0.194303 0.010472 0.802806 O\n0.010472 0.194303 0.302806 O\n0.805697 0.989528 0.197194 O\n0.459310 0.428227 0.665094 O\n0.571773 0.540690 0.834906 O\n0.540690 0.571773 0.334906 O\n0.428227 0.459310 0.165094 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Na",
"H",
"Se",
"O"
],
"chemical_system": "H-Na-O-Se",
"density": 2.9804883729070384,
"density_atomic": 0.07134104497267411,
"volume": 672.8244591649243,
"volume_molar": 8.44134083304593,
"formula_full": "Na8 H8 Se8 O24",
"formula_reduced": "NaHSeO3",
"formula_anonymous": "ABCD3",
"energy": -258.44408223,
"energy_per_atom": -5.384251713125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.95608223,
"band_gap": 4.0231,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.580000Z",
"spacegroup": 15
},
{
"id": "mp-771126",
"created_at": "2022-09-04T14:39:14.741063Z",
"structure_string": "Lu8 Ti4 O20\n1.0\n3.564532 0.000000 0.000000\n0.000000 7.387303 0.000000\n0.000000 0.000000 15.253077\nLu Ti O\n8 4 20\ndirect\n0.250000 0.097961 0.084665 Lu\n0.250000 0.166325 0.737516 Lu\n0.750000 0.333675 0.237516 Lu\n0.750000 0.402039 0.584665 Lu\n0.250000 0.597961 0.415335 Lu\n0.250000 0.666325 0.762484 Lu\n0.750000 0.833675 0.262484 Lu\n0.750000 0.902039 0.915335 Lu\n0.250000 0.112946 0.422739 Ti\n0.750000 0.387054 0.922739 Ti\n0.250000 0.612946 0.077261 Ti\n0.750000 0.887054 0.577261 Ti\n0.750000 0.065453 0.174972 O\n0.750000 0.073441 0.453125 O\n0.750000 0.126093 0.648728 O\n0.750000 0.154933 0.995696 O\n0.250000 0.244878 0.320489 O\n0.750000 0.255122 0.820489 O\n0.250000 0.345067 0.495696 O\n0.250000 0.373907 0.148728 O\n0.250000 0.426559 0.953125 O\n0.250000 0.434547 0.674972 O\n0.750000 0.565453 0.325028 O\n0.750000 0.573441 0.046875 O\n0.750000 0.626093 0.851272 O\n0.750000 0.654933 0.504304 O\n0.250000 0.744878 0.179511 O\n0.750000 0.755122 0.679511 O\n0.250000 0.845067 0.004304 O\n0.250000 0.873907 0.351272 O\n0.250000 0.926559 0.546875 O\n0.250000 0.934547 0.825028 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Lu",
"Ti",
"O"
],
"chemical_system": "Lu-O-Ti",
"density": 7.901463226489728,
"density_atomic": 0.07967170021863434,
"volume": 401.64826296145174,
"volume_molar": 7.55869492363549,
"formula_full": "Lu8 Ti4 O20",
"formula_reduced": "Lu2TiO5",
"formula_anonymous": "AB2C5",
"energy": -291.33778806000004,
"energy_per_atom": -9.104305876875001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.59778806,
"band_gap": 3.1632,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016973,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.391000Z",
"spacegroup": 62
},
{
"id": "mp-1219749",
"created_at": "2022-09-04T14:39:14.747847Z",
"structure_string": "Rb6 Na2 U2 C6 O23\n1.0\n0.000524 -0.000646 -8.560867\n-4.814377 -8.341073 -0.000326\n-4.817167 8.342679 0.000900\nRb Na U C O\n6 2 2 6 23\ndirect\n0.999147 0.281043 0.000356 Rb\n0.998990 0.719292 0.718846 Rb\n0.999004 0.999543 0.280827 Rb\n0.499797 0.282740 0.000406 Rb\n0.499932 0.717644 0.717105 Rb\n0.499840 0.999535 0.282465 Rb\n0.750180 0.332962 0.666396 Na\n0.249768 0.666764 0.333338 Na\n0.750019 0.666781 0.333485 U\n0.249963 0.333318 0.666657 U\n0.749648 0.986554 0.615648 C\n0.749645 0.629194 0.013469 C\n0.749660 0.384297 0.370875 C\n0.250020 0.370518 0.384549 C\n0.250049 0.615581 0.986005 C\n0.250049 0.013760 0.629337 C\n0.749497 0.853878 0.623822 O\n0.749464 0.770166 0.146109 O\n0.749521 0.375960 0.230010 O\n0.250011 0.230315 0.376881 O\n0.250127 0.623270 0.853541 O\n0.250108 0.146425 0.769486 O\n0.749474 0.125179 0.737623 O\n0.749492 0.612415 0.874936 O\n0.749449 0.262361 0.387571 O\n0.249952 0.386984 0.262164 O\n0.249919 0.738025 0.124879 O\n0.249931 0.874964 0.612988 O\n0.965757 0.666732 0.333279 O\n0.534218 0.666743 0.333227 O\n0.465059 0.333327 0.666567 O\n0.034886 0.333370 0.666549 O\n0.749891 0.960353 0.467599 O\n0.749888 0.507351 0.039818 O\n0.749912 0.532468 0.492732 O\n0.250282 0.492909 0.531885 O\n0.250283 0.468200 0.961047 O\n0.250280 0.038685 0.506940 O\n0.204888 0.000595 0.000582 O\n",
"nsites": 39,
"nelements": 5,
"elements": [
"Rb",
"Na",
"U",
"C",
"O"
],
"chemical_system": "C-Na-O-Rb-U",
"density": 3.5606779413321394,
"density_atomic": 0.056700544606451284,
"volume": 687.8240812445856,
"volume_molar": 10.620957526596335,
"formula_full": "Rb6 Na2 U2 C6 O23",
"formula_reduced": "Rb6Na2U2C6O23",
"formula_anonymous": "A2B2C6D6E23",
"energy": -291.5871086,
"energy_per_atom": -7.476592528205129,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.7861086,
"band_gap": 0.1750999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9996104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.998000Z",
"spacegroup": 143
},
{
"id": "mp-1098079",
"created_at": "2022-09-04T14:39:14.760330Z",
"structure_string": "Cs1 Mg6 V1\n1.0\n3.916275 -5.191910 0.000000\n3.916275 5.191910 0.000000\n0.000000 0.000000 5.302851\nCs Mg V\n1 6 1\ndirect\n0.356917 0.643083 0.500000 Cs\n0.358382 0.148764 0.500000 Mg\n0.851236 0.641618 0.500000 Mg\n0.099850 0.308973 0.000000 Mg\n0.691027 0.900150 0.000000 Mg\n0.648898 0.351102 0.000000 Mg\n0.135067 0.864933 0.000000 Mg\n0.858628 0.141372 0.500000 V\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cs",
"Mg",
"V"
],
"chemical_system": "Cs-Mg-V",
"density": 2.5386213474871,
"density_atomic": 0.037097977297068964,
"volume": 215.6451802193556,
"volume_molar": 16.233070368706592,
"formula_full": "Cs1 Mg6 V1",
"formula_reduced": "CsMg6V",
"formula_anonymous": "ABC6",
"energy": -15.70718821,
"energy_per_atom": -1.96339852625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.70718821,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1102232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.725000Z",
"spacegroup": 38
},
{
"id": "mp-1187313",
"created_at": "2022-09-04T14:39:14.774506Z",
"structure_string": "Tb3 Tm1\n1.0\n-2.502977 2.502977 5.021892\n2.502977 -2.502977 5.021892\n2.502977 2.502977 -5.021892\nTb Tm\n3 1\ndirect\n0.750000 0.250000 0.500000 Tb\n0.250000 0.750000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Tm\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tb",
"Tm"
],
"chemical_system": "Tb-Tm",
"density": 8.520119910035634,
"density_atomic": 0.031784758326773084,
"volume": 125.84648147633395,
"volume_molar": 18.946630640030392,
"formula_full": "Tb3 Tm1",
"formula_reduced": "Tb3Tm",
"formula_anonymous": "AB3",
"energy": -18.28559403,
"energy_per_atom": -4.5713985075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.28559403,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018484,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.208000Z",
"spacegroup": 139
},
{
"id": "mp-1210186",
"created_at": "2022-09-04T14:39:14.779138Z",
"structure_string": "Np2 Zn2 O6 F12\n1.0\n3.588688 5.873870 0.000000\n-3.588688 5.873870 0.000000\n0.000000 1.936720 8.966884\nNp Zn O F\n2 2 6 12\ndirect\n0.266830 0.733170 0.000000 Np\n0.481402 0.518598 0.500000 Np\n0.379559 0.143960 0.245556 Zn\n0.856040 0.620441 0.754444 Zn\n0.733292 0.266708 0.500000 O\n0.075192 0.272435 0.231498 O\n0.727565 0.924808 0.768502 O\n0.675428 0.947350 0.262346 O\n0.052650 0.324572 0.737654 O\n0.014259 0.985741 0.000000 O\n0.343061 0.857817 0.435392 F\n0.142183 0.656939 0.564608 F\n0.417019 0.386288 0.074604 F\n0.613712 0.582981 0.925396 F\n0.365627 0.317184 0.417078 F\n0.682816 0.634373 0.582922 F\n0.593782 0.553759 0.277786 F\n0.446241 0.406218 0.722214 F\n0.161209 0.702259 0.223184 F\n0.297741 0.838791 0.776816 F\n0.390951 0.928348 0.068915 F\n0.071652 0.609049 0.931085 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Np",
"Zn",
"O",
"F"
],
"chemical_system": "F-Np-O-Zn",
"density": 4.079787072742294,
"density_atomic": 0.05819572736196812,
"volume": 378.0346255174975,
"volume_molar": 10.348080577364808,
"formula_full": "Np2 Zn2 O6 F12",
"formula_reduced": "NpZn(OF2)3",
"formula_anonymous": "ABC3D6",
"energy": -128.54436135,
"energy_per_atom": -5.842925515909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.87836135,
"band_gap": 0.2011,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0002979,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.902000Z",
"spacegroup": 5
},
{
"id": "mp-1247878",
"created_at": "2022-09-04T14:39:14.798540Z",
"structure_string": "B40 H51 F3\n1.0\n7.143498 -0.011082 -0.015532\n-0.004608 12.447868 -3.810496\n-0.017189 0.183680 12.886311\nB H F\n40 51 3\ndirect\n0.015658 0.710931 0.113334 B\n0.036858 0.790585 0.350091 B\n0.035218 0.646160 0.297980 B\n0.999458 0.844568 0.236874 B\n0.071123 0.109255 0.667100 B\n0.169940 0.356517 0.862274 B\n0.164859 0.632369 0.173058 B\n0.213446 0.859864 0.307575 B\n0.241496 0.724064 0.297831 B\n0.221837 0.765784 0.178791 B\n0.281841 0.802056 0.718568 B\n0.296053 0.690065 0.772144 B\n0.351524 0.819814 0.856308 B\n0.343205 0.674633 0.632456 B\n0.419285 0.165070 0.108068 B\n0.411189 0.335391 0.371282 B\n0.482667 0.609355 0.710079 B\n0.466540 0.886445 0.772755 B\n0.492774 0.706600 0.857813 B\n0.472483 0.792144 0.630468 B\n0.506042 0.207041 0.357908 B\n0.526004 0.293257 0.130103 B\n0.515097 0.108654 0.209830 B\n0.530813 0.386174 0.272335 B\n0.581383 0.665546 0.610241 B\n0.588822 0.834282 0.869692 B\n0.647950 0.320385 0.356327 B\n0.656855 0.175725 0.132955 B\n0.701691 0.190432 0.272249 B\n0.716403 0.302990 0.219081 B\n0.758384 0.223499 0.797046 B\n0.777952 0.265867 0.678532 B\n0.834615 0.132162 0.672641 B\n0.786411 0.359874 0.807780 B\n0.928201 0.608195 0.166130 B\n0.831297 0.857591 0.363357 B\n0.963941 0.145930 0.798119 B\n0.000251 0.345006 0.737568 B\n0.962830 0.290722 0.850447 B\n0.983517 0.211400 0.613812 B\n0.000532 0.706628 0.020003 H\n0.954968 0.834677 0.439402 H\n0.044070 0.584921 0.351515 H\n0.110552 0.927542 0.267819 H\n0.144399 0.844887 0.697725 H\n0.168022 0.642962 0.797502 H\n0.154754 0.197886 0.647137 H\n0.311225 0.306226 0.854721 H\n0.138223 0.151265 0.771378 H\n0.107366 0.397750 0.701748 H\n0.174197 0.452030 0.895354 H\n0.240085 0.627656 0.562195 H\n0.257984 0.868152 0.930896 H\n0.343965 0.135773 0.195444 H\n0.357304 0.274125 0.157715 H\n0.293779 0.388291 0.426520 H\n0.336045 0.236659 0.338943 H\n0.261024 0.559168 0.126102 H\n0.327153 0.925222 0.350188 H\n0.369409 0.706201 0.349725 H\n0.324923 0.789956 0.116695 H\n0.508580 0.667398 0.930810 H\n0.483377 0.831799 0.557821 H\n0.489625 0.515700 0.700758 H\n0.497296 0.978139 0.780161 H\n0.510936 0.014603 0.198488 H\n0.500644 0.477869 0.279598 H\n0.492005 0.167070 0.430368 H\n0.516700 0.330382 0.055569 H\n0.630369 0.205278 0.848106 H\n0.673705 0.290116 0.616689 H\n0.739166 0.058434 0.625130 H\n0.671884 0.424845 0.848845 H\n0.657781 0.633074 0.690363 H\n0.661560 0.734511 0.836732 H\n0.645817 0.767895 0.652845 H\n0.711529 0.886393 0.921610 H\n0.669865 0.622513 0.532259 H\n0.758692 0.128489 0.062638 H\n0.743466 0.368438 0.430607 H\n0.829794 0.953240 0.395092 H\n0.860749 0.650173 0.270054 H\n0.893057 0.897128 0.200250 H\n0.844157 0.696338 0.145894 H\n0.689347 0.808009 0.358559 H\n0.829301 0.142620 0.297197 H\n0.854387 0.344948 0.197915 H\n0.956149 0.084799 0.851894 H\n0.889873 0.427810 0.768258 H\n0.048837 0.333228 0.939106 H\n0.997596 0.207147 0.520505 H\n0.163819 0.018950 0.615079 F\n0.316233 0.116717 0.021054 F\n0.837614 0.517185 0.114287 F\n",
"nsites": 94,
"nelements": 3,
"elements": [
"B",
"H",
"F"
],
"chemical_system": "B-F-H",
"density": 0.780358970941513,
"density_atomic": 0.08167784283677762,
"volume": 1150.8629113509594,
"volume_molar": 7.373040901722213,
"formula_full": "B40 H51 F3",
"formula_reduced": "B40H51F3",
"formula_anonymous": "A3B40C51",
"energy": -458.34688731,
"energy_per_atom": -4.87603071606383,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -456.96088731,
"band_gap": 0.9112999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0002051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.745000Z",
"spacegroup": 1
},
{
"id": "mp-1216420",
"created_at": "2022-09-04T14:39:14.801904Z",
"structure_string": "V2 Cr2 Ge2 C2\n1.0\n1.483112 -2.568826 0.000000\n1.483112 2.568826 0.000000\n0.000000 0.000000 12.158348\nV Cr Ge C\n2 2 2 2\ndirect\n0.666667 0.333333 0.910604 V\n0.333333 0.666667 0.089396 V\n0.333333 0.666667 0.416304 Cr\n0.666667 0.333333 0.583696 Cr\n0.333333 0.666667 0.743353 Ge\n0.666667 0.333333 0.256647 Ge\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 8,
"nelements": 4,
"elements": [
"V",
"Cr",
"Ge",
"C"
],
"chemical_system": "C-Cr-Ge-V",
"density": 6.724680239439706,
"density_atomic": 0.08635287164901287,
"volume": 92.64312636314568,
"volume_molar": 6.973874342566628,
"formula_full": "V2 Cr2 Ge2 C2",
"formula_reduced": "VCrGeC",
"formula_anonymous": "ABCD",
"energy": -67.35495088,
"energy_per_atom": -8.41936886,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.35495088,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.008678,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.255000Z",
"spacegroup": 164
},
{
"id": "mp-4651",
"created_at": "2022-09-04T14:39:14.814398Z",
"structure_string": "Sr2 Ti2 O6\n1.0\n-2.783864 2.783864 3.953553\n2.783864 -2.783864 3.953553\n2.783864 2.783864 -3.953553\nSr Ti O\n2 2 6\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.770933 0.270933 0.041867 O\n0.270933 0.229067 0.500000 O\n0.729067 0.770933 0.500000 O\n0.229067 0.729067 0.958133 O\n0.750000 0.750000 0.000000 O\n0.250000 0.250000 0.000000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sr",
"Ti",
"O"
],
"chemical_system": "O-Sr-Ti",
"density": 4.972062125329374,
"density_atomic": 0.08159365986070191,
"volume": 122.55854213516308,
"volume_molar": 7.380647920783431,
"formula_full": "Sr2 Ti2 O6",
"formula_reduced": "SrTiO3",
"formula_anonymous": "ABC3",
"energy": -84.38022916,
"energy_per_atom": -8.438022916,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.25822915999998,
"band_gap": 1.8488,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001119,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.587000Z",
"spacegroup": 140
},
{
"id": "mp-1190622",
"created_at": "2022-09-04T14:39:14.819965Z",
"structure_string": "Ba4 Cr4 O16\n1.0\n6.593881 0.000000 0.000000\n0.000000 7.198365 0.000000\n0.000000 0.000000 8.001788\nBa Cr O\n4 4 16\ndirect\n0.787988 0.412388 0.863157 Ba\n0.212012 0.912388 0.636843 Ba\n0.712012 0.587612 0.363157 Ba\n0.287988 0.087612 0.136843 Ba\n0.742156 0.916726 0.885093 Cr\n0.257844 0.416726 0.614907 Cr\n0.757844 0.083274 0.385093 Cr\n0.242156 0.583274 0.114907 Cr\n0.689822 0.774524 0.042306 O\n0.310178 0.274524 0.457694 O\n0.810178 0.225476 0.542306 O\n0.189822 0.725476 0.957694 O\n0.800612 0.790081 0.719037 O\n0.199388 0.290081 0.780963 O\n0.699388 0.209919 0.219037 O\n0.300612 0.709919 0.280963 O\n0.440298 0.446366 0.073581 O\n0.559702 0.946366 0.426419 O\n0.059702 0.553634 0.573581 O\n0.940298 0.053634 0.926419 O\n0.541120 0.054226 0.846700 O\n0.458880 0.554226 0.653300 O\n0.958880 0.945774 0.346700 O\n0.041120 0.445774 0.153300 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Cr",
"O"
],
"chemical_system": "Ba-Cr-O",
"density": 4.430143132033165,
"density_atomic": 0.06319012746436589,
"volume": 379.8061653465417,
"volume_molar": 9.530192455136284,
"formula_full": "Ba4 Cr4 O16",
"formula_reduced": "BaCrO4",
"formula_anonymous": "ABC4",
"energy": -183.77507744,
"energy_per_atom": -7.657294893333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.78707744,
"band_gap": 2.9675,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007198,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.203000Z",
"spacegroup": 19
}
]
}